diff --git "a/beam_fa_logged/oracle_timeline.jsonl" "b/beam_fa_logged/oracle_timeline.jsonl"
new file mode 100644--- /dev/null
+++ "b/beam_fa_logged/oracle_timeline.jsonl"
@@ -0,0 +1,63476 @@
+{"call": 1, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.8899210095405579, "best_so_far": -0.8899210095405579}
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+{"call": 3, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.8744824528694153, "best_so_far": -0.7499949336051941}
+{"call": 4, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2Cl)C1)c1ccc(F)cc1", "score": -0.8744631409645081, "best_so_far": -0.7499949336051941}
+{"call": 5, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(N)cc2)CC1", "score": -1.0784850120544434, "best_so_far": -0.7499949336051941}
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+{"call": 125, "smiles": "Cc1ccc(NC(=O)Cc2noc(-c3ccsc3)n2)cc1", "score": -1.4645529985427856, "best_so_far": -0.21694417297840118}
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+{"call": 313, "smiles": "COc1ccc2c(c1)CC[NH+](Cc1nc(-c3ccccc3)no1)C2", "score": -0.9832406640052795, "best_so_far": -0.21694417297840118}
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+{"call": 319, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc4ccccc4n3)CC2)ccc1F", "score": -0.45899680256843567, "best_so_far": -0.21694417297840118}
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+{"call": 724, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.9565337300300598, "best_so_far": -0.21694417297840118}
+{"call": 725, "smiles": "Cc1ccc(C[C@@H]2CCCN2C(=O)c2cnc(C)[nH]2)cc1", "score": -1.0729496479034424, "best_so_far": -0.21694417297840118}
+{"call": 726, "smiles": "CCC[C@H]1C[C@H](C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)CCO1", "score": -1.1273996829986572, "best_so_far": -0.21694417297840118}
+{"call": 727, "smiles": "COC(O)=Nc1cccc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)c1", "score": -1.0277926921844482, "best_so_far": -0.21694417297840118}
+{"call": 728, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2Cc2ccc(Br)cc2)no1", "score": -1.1569621562957764, "best_so_far": -0.21694417297840118}
+{"call": 729, "smiles": "Cc1cc(O)ccc1NC(=O)[C@H]1CCCN(c2ccccc2)C1", "score": -1.1535356044769287, "best_so_far": -0.21694417297840118}
+{"call": 730, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(c2ncccc2F)C1", "score": -0.9566231369972229, "best_so_far": -0.21694417297840118}
+{"call": 731, "smiles": "Cc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0331202745437622, "best_so_far": -0.21694417297840118}
+{"call": 732, "smiles": "O=C(N[C@H]1CCCN(c2ncccc2F)C1)c1ccc(F)cc1", "score": -0.876671314239502, "best_so_far": -0.21694417297840118}
+{"call": 733, "smiles": "CS(=O)(=O)C1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1", "score": -1.197243571281433, "best_so_far": -0.21694417297840118}
+{"call": 734, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(S)c1", "score": -1.111151933670044, "best_so_far": -0.21694417297840118}
+{"call": 735, "smiles": "O=C(c1ccc(N2CCOCC2)cc1)N1CCOc2ccc(Cl)cc2C1", "score": -0.813828706741333, "best_so_far": -0.21694417297840118}
+{"call": 736, "smiles": "CC(C)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.2093076705932617, "best_so_far": -0.21694417297840118}
+{"call": 737, "smiles": "Cc1cc2nc(C3CC[NH+](Cc4ccc(F)cc4)CC3)[nH]c2cc1C", "score": -0.476806104183197, "best_so_far": -0.21694417297840118}
+{"call": 738, "smiles": "Fc1ccc(C[NH+]2CCC(c3nc4cc(F)c(F)cc4[nH]3)CC2)cc1", "score": -0.41904547810554504, "best_so_far": -0.21694417297840118}
+{"call": 739, "smiles": "Cc1cc2nc(C3CC[NH+](Cc4ccc(O)cc4)CC3)[nH]c2cc1C", "score": -0.6207591891288757, "best_so_far": -0.21694417297840118}
+{"call": 740, "smiles": "Fc1cc2nc(C3CC[NH+](Cc4ccc(Br)cc4)CC3)[nH]c2cc1F", "score": -0.22710373997688293, "best_so_far": -0.21694417297840118}
+{"call": 741, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c2ccccc2n1", "score": -0.48369917273521423, "best_so_far": -0.21694417297840118}
+{"call": 742, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5327766537666321, "best_so_far": -0.21694417297840118}
+{"call": 743, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6284841299057007, "best_so_far": -0.21694417297840118}
+{"call": 744, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5206783413887024, "best_so_far": -0.21694417297840118}
+{"call": 745, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5407841205596924, "best_so_far": -0.21694417297840118}
+{"call": 746, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.40559783577919006, "best_so_far": -0.21694417297840118}
+{"call": 747, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4053094983100891, "best_so_far": -0.21694417297840118}
+{"call": 748, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36113086342811584, "best_so_far": -0.21694417297840118}
+{"call": 749, "smiles": "CCc1nc(C(=O)N2CCN(c3ccc(F)cc3N)CC2)cs1", "score": -0.520117461681366, "best_so_far": -0.21694417297840118}
+{"call": 750, "smiles": "CCn1ccc(C(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)n1", "score": -0.5285018086433411, "best_so_far": -0.21694417297840118}
+{"call": 751, "smiles": "CCn1ccc(C(=O)N2CCN(c3ccc(Cl)cc3F)CC2)n1", "score": -0.6025642156600952, "best_so_far": -0.21694417297840118}
+{"call": 752, "smiles": "CCn1ccc(C(=O)N2CCN(c3ccc(C)cc3F)CC2)n1", "score": -0.7409499883651733, "best_so_far": -0.21694417297840118}
+{"call": 753, "smiles": "CCn1ccc(C(=O)N2CCN(c3ccc(Cl)cc3F)CC2)n1", "score": -0.597790002822876, "best_so_far": -0.21694417297840118}
+{"call": 754, "smiles": "CCc1nc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)cs1", "score": -0.6105509996414185, "best_so_far": -0.21694417297840118}
+{"call": 755, "smiles": "CCc1cc(C(=O)N2CCN(c3ccc(F)cc3F)CC2)no1", "score": -0.836294949054718, "best_so_far": -0.21694417297840118}
+{"call": 756, "smiles": "CCn1ccc(C(=O)N2CCN(c3ccc(Cl)cc3F)CC2)n1", "score": -0.5693636536598206, "best_so_far": -0.21694417297840118}
+{"call": 757, "smiles": "CCc1nc(C(=O)N2CCN(c3ccc(N)cc3C)CC2)cs1", "score": -0.5853586196899414, "best_so_far": -0.21694417297840118}
+{"call": 758, "smiles": "CCn1ccc(C(=O)N2CCN(c3ccc(F)cc3C)CC2)n1", "score": -0.8307512998580933, "best_so_far": -0.21694417297840118}
+{"call": 759, "smiles": "CCc1nc(C(=O)N2CCN(c3ccc(Cl)cc3F)CC2)cs1", "score": -0.4296530783176422, "best_so_far": -0.21694417297840118}
+{"call": 760, "smiles": "CCc1nc(C(=O)N2CCN(c3ccc(F)cc3F)CC2)cs1", "score": -0.5033223032951355, "best_so_far": -0.21694417297840118}
+{"call": 761, "smiles": "CCn1ccc(C(=O)N2CCN(c3ccc(F)cc3F)CC2)n1", "score": -0.7634626030921936, "best_so_far": -0.21694417297840118}
+{"call": 762, "smiles": "CCc1cc(C(=O)N2CCN(c3ccc(F)cc3F)CC2)on1", "score": -0.7362766861915588, "best_so_far": -0.21694417297840118}
+{"call": 763, "smiles": "CCn1cc(C(=O)N2CCN(c3ccc(F)cc3F)CC2)cn1", "score": -0.6943376660346985, "best_so_far": -0.21694417297840118}
+{"call": 764, "smiles": "CCn1ccc(C(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n1", "score": -0.5982433557510376, "best_so_far": -0.21694417297840118}
+{"call": 765, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1cccc(-c2nn[n-]n2)c1", "score": -0.9738774299621582, "best_so_far": -0.21694417297840118}
+{"call": 766, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1cccc(-c2nn[n-]n2)c1", "score": -0.8982363939285278, "best_so_far": -0.21694417297840118}
+{"call": 767, "smiles": "O=C(Nc1nc2ccccc2o1)c1cccc(-c2nn[n-]n2)c1", "score": -0.9175109267234802, "best_so_far": -0.21694417297840118}
+{"call": 768, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1cccc(-c2nn[n-]n2)c1", "score": -0.9476392865180969, "best_so_far": -0.21694417297840118}
+{"call": 769, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)NCc2cccc(Br)c2)C1", "score": -1.2247040271759033, "best_so_far": -0.21694417297840118}
+{"call": 770, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0807629823684692, "best_so_far": -0.21694417297840118}
+{"call": 771, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC4=O)CC2)cc1", "score": -0.7332103848457336, "best_so_far": -0.21694417297840118}
+{"call": 772, "smiles": "O=C(Nc1cccc(I)c1)N1CCCN(c2ccccc2)CC1", "score": -1.1902772188186646, "best_so_far": -0.21694417297840118}
+{"call": 773, "smiles": "O=C1Cc2cc(C(=O)OCc3ccccc3)ccc2N1", "score": -1.5305569171905518, "best_so_far": -0.21694417297840118}
+{"call": 774, "smiles": "Cc1ccc(N2CCC(NCc3ccc(F)cc3)CC2)cc1", "score": -1.2153037786483765, "best_so_far": -0.21694417297840118}
+{"call": 775, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.070278525352478, "best_so_far": -0.21694417297840118}
+{"call": 776, "smiles": "O=C(Nc1ccc(Cl)cc1)C1(c2ccc(Br)cc2)CCC1", "score": -1.0328854322433472, "best_so_far": -0.21694417297840118}
+{"call": 777, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.4972120523452759, "best_so_far": -0.21694417297840118}
+{"call": 778, "smiles": "O=C(NCc1ccc(I)c(Br)c1)c1ccc2occc2c1", "score": -0.820559024810791, "best_so_far": -0.21694417297840118}
+{"call": 779, "smiles": "Fc1ccc(OC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2876685857772827, "best_so_far": -0.21694417297840118}
+{"call": 780, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0353583097457886, "best_so_far": -0.21694417297840118}
+{"call": 781, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.0206009149551392, "best_so_far": -0.21694417297840118}
+{"call": 782, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(C2CCCCC2)cc1", "score": -0.9533552527427673, "best_so_far": -0.21694417297840118}
+{"call": 783, "smiles": "C[C@@H]1CCC[C@H](NC(=O)[C@@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.1438711881637573, "best_so_far": -0.21694417297840118}
+{"call": 784, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.2215347290039062, "best_so_far": -0.21694417297840118}
+{"call": 785, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.043583869934082, "best_so_far": -0.21694417297840118}
+{"call": 786, "smiles": "O=C(N[C@H]1CC12CCCC2)c1ccoc1-c1ccccc1", "score": -1.553638219833374, "best_so_far": -0.21694417297840118}
+{"call": 787, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.287124514579773, "best_so_far": -0.21694417297840118}
+{"call": 788, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCSC2(CCOCC2)C1", "score": -0.8612368702888489, "best_so_far": -0.21694417297840118}
+{"call": 789, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9571015238761902, "best_so_far": -0.21694417297840118}
+{"call": 790, "smiles": "CN1CC[NH+](Cc2ccc(Oc3ccc(Cl)cc3)cc2)CC1", "score": -1.2685959339141846, "best_so_far": -0.21694417297840118}
+{"call": 791, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.2643487453460693, "best_so_far": -0.21694417297840118}
+{"call": 792, "smiles": "C[C@@H]1CCCCN1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9599353671073914, "best_so_far": -0.21694417297840118}
+{"call": 793, "smiles": "O=C(Nc1ccccc1Cl)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.917778491973877, "best_so_far": -0.21694417297840118}
+{"call": 794, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.1170289516448975, "best_so_far": -0.21694417297840118}
+{"call": 795, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.264424443244934, "best_so_far": -0.21694417297840118}
+{"call": 796, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2Cl)C1)c1ccccn1", "score": -0.9452776908874512, "best_so_far": -0.21694417297840118}
+{"call": 797, "smiles": "CC(C)(C)C(=O)NCc1cccc(N2CCSC2=O)c1", "score": -1.1883275508880615, "best_so_far": -0.21694417297840118}
+{"call": 798, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9071375131607056, "best_so_far": -0.21694417297840118}
+{"call": 799, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.0727388858795166, "best_so_far": -0.21694417297840118}
+{"call": 800, "smiles": "CC(=O)c1csc(C2CCN(C(=O)c3ccccc3)CC2)n1", "score": -0.9866628050804138, "best_so_far": -0.21694417297840118}
+{"call": 801, "smiles": "O=C(Nc1ccc2scnc2c1)c1ccc(-n2cccn2)cc1", "score": -0.9649596810340881, "best_so_far": -0.21694417297840118}
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+{"call": 803, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.38559091091156, "best_so_far": -0.21694417297840118}
+{"call": 804, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CCCC2(CCOCC2)C1", "score": -0.9985471367835999, "best_so_far": -0.21694417297840118}
+{"call": 805, "smiles": "O=C(N[C@H]1C[C@H](c2ccccc2)C1)c1cc(F)cc(Br)c1", "score": -1.087134838104248, "best_so_far": -0.21694417297840118}
+{"call": 806, "smiles": "O=C(NCc1ccc2ccccc2n1)[C@H]1C[C@H]1C1CCOCC1", "score": -1.0090008974075317, "best_so_far": -0.21694417297840118}
+{"call": 807, "smiles": "CC1CN(C(=O)Nc2ccc(C(=O)O)cc2)CC(C)O1", "score": -1.4945024251937866, "best_so_far": -0.21694417297840118}
+{"call": 808, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)c2ccc(Cl)cc2)cc1C", "score": -1.0874775648117065, "best_so_far": -0.21694417297840118}
+{"call": 809, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6641452312469482, "best_so_far": -0.21694417297840118}
+{"call": 810, "smiles": "Cc1ccc2c(C(=O)N3CCC(c4ccc(N)cc4)CC3)ccnc2c1", "score": -0.5338649749755859, "best_so_far": -0.21694417297840118}
+{"call": 811, "smiles": "C[C@H]1CCC[C@H](NC(=O)c2ccc(N3CCOC3=O)cc2)C1", "score": -1.1939328908920288, "best_so_far": -0.21694417297840118}
+{"call": 812, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1830601692199707, "best_so_far": -0.21694417297840118}
+{"call": 813, "smiles": "O=C(CNC(=O)c1ccccc1)NC1CCCCC1", "score": -1.6825205087661743, "best_so_far": -0.21694417297840118}
+{"call": 814, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(I)cn1", "score": -1.493747591972351, "best_so_far": -0.21694417297840118}
+{"call": 815, "smiles": "Cc1ccc(NC(=O)[C@H]2CCN(C3CCCCC3)C2=O)cc1", "score": -1.1360567808151245, "best_so_far": -0.21694417297840118}
+{"call": 816, "smiles": "C[C@@H]1CCCCN(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)C1", "score": -1.2044484615325928, "best_so_far": -0.21694417297840118}
+{"call": 817, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9840412139892578, "best_so_far": -0.21694417297840118}
+{"call": 818, "smiles": "CC1CC(NC(=O)N2CCN(c3ccc(Br)cc3)CC2)C1", "score": -1.097108244895935, "best_so_far": -0.21694417297840118}
+{"call": 819, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.2066253423690796, "best_so_far": -0.21694417297840118}
+{"call": 820, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8237715363502502, "best_so_far": -0.21694417297840118}
+{"call": 821, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -1.1035362482070923, "best_so_far": -0.21694417297840118}
+{"call": 822, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCC(C(F)(F)F)CC1", "score": -0.8511736392974854, "best_so_far": -0.21694417297840118}
+{"call": 823, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0273840427398682, "best_so_far": -0.21694417297840118}
+{"call": 824, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.1704943180084229, "best_so_far": -0.21694417297840118}
+{"call": 825, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(O)cc1Cl", "score": -0.9422892928123474, "best_so_far": -0.21694417297840118}
+{"call": 826, "smiles": "Cc1cc2cc(C(=O)NC[C@@H]3CCC[NH+](C)C3)ccc2[nH]1", "score": -1.1288737058639526, "best_so_far": -0.21694417297840118}
+{"call": 827, "smiles": "CC(C)(C)N1CCC(C(=O)Nc2cc(Cl)ccc2N)CC1", "score": -0.7286850214004517, "best_so_far": -0.21694417297840118}
+{"call": 828, "smiles": "CC1CCC(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9297324419021606, "best_so_far": -0.21694417297840118}
+{"call": 829, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cccc(Cl)c1F", "score": -0.9320986866950989, "best_so_far": -0.21694417297840118}
+{"call": 830, "smiles": "[NH3+]c1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.368228793144226, "best_so_far": -0.21694417297840118}
+{"call": 831, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1cc(C2CCCCC2)on1", "score": -1.1838304996490479, "best_so_far": -0.21694417297840118}
+{"call": 832, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.035476565361023, "best_so_far": -0.21694417297840118}
+{"call": 833, "smiles": "Cc1ccccc1SC1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -0.9602755308151245, "best_so_far": -0.21694417297840118}
+{"call": 834, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2O)CC1", "score": -1.1809616088867188, "best_so_far": -0.21694417297840118}
+{"call": 835, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1", "score": -1.0786306858062744, "best_so_far": -0.21694417297840118}
+{"call": 836, "smiles": "O=C(c1ccc(Br)c2nccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.2772078216075897, "best_so_far": -0.21694417297840118}
+{"call": 837, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.827293872833252, "best_so_far": -0.21694417297840118}
+{"call": 838, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1C", "score": -0.9646297097206116, "best_so_far": -0.21694417297840118}
+{"call": 839, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.7927089333534241, "best_so_far": -0.21694417297840118}
+{"call": 840, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)ccc1O", "score": -0.8436700105667114, "best_so_far": -0.21694417297840118}
+{"call": 841, "smiles": "CCC[NH+]1CCN(C(=O)Nc2ccc3cc(Br)ccc3n2)CC1", "score": -0.7311190962791443, "best_so_far": -0.21694417297840118}
+{"call": 842, "smiles": "CCC[NH+]1CCC(NC(=O)[C@H]2COc3cc(C)ccc3C2)CC1", "score": -1.1103334426879883, "best_so_far": -0.21694417297840118}
+{"call": 843, "smiles": "O=C(Nc1cccc(Cl)c1)N1CC[NH+](CC(F)(F)F)CC1", "score": -1.0041804313659668, "best_so_far": -0.21694417297840118}
+{"call": 844, "smiles": "CCC[NH+]1CCC(NC(=O)c2cnc3cc(O)ccc3c2)CC1", "score": -0.9294573664665222, "best_so_far": -0.21694417297840118}
+{"call": 845, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.917215883731842, "best_so_far": -0.21694417297840118}
+{"call": 846, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)nc2)CC1", "score": -0.8774605989456177, "best_so_far": -0.21694417297840118}
+{"call": 847, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.056520938873291, "best_so_far": -0.21694417297840118}
+{"call": 848, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3O)CC2)cc1", "score": -1.147863507270813, "best_so_far": -0.21694417297840118}
+{"call": 849, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0811203718185425, "best_so_far": -0.21694417297840118}
+{"call": 850, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.459987610578537, "best_so_far": -0.21694417297840118}
+{"call": 851, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.9285843372344971, "best_so_far": -0.21694417297840118}
+{"call": 852, "smiles": "C[C@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(F)(F)F", "score": -0.6988875269889832, "best_so_far": -0.21694417297840118}
+{"call": 853, "smiles": "Cc1ccc(NC(=O)N2CCC(C(F)(F)F)CC2)c(N)c1", "score": -0.9105600118637085, "best_so_far": -0.21694417297840118}
+{"call": 854, "smiles": "CC(C)(O)C1CCN(C(=O)Nc2cc(Br)ccc2F)CC1", "score": -0.930712103843689, "best_so_far": -0.21694417297840118}
+{"call": 855, "smiles": "Cc1cc(NC(=O)N2CCC(C(=O)[O-])CC2)ccc1Cl", "score": -0.9983869791030884, "best_so_far": -0.21694417297840118}
+{"call": 856, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC(C(F)(F)F)CC1", "score": -0.794297456741333, "best_so_far": -0.21694417297840118}
+{"call": 857, "smiles": "O=C1C[NH+]([C@H]2CCCN(C(=O)NC3CCCCC3)C2)CCN1", "score": -1.2086855173110962, "best_so_far": -0.21694417297840118}
+{"call": 858, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@H]3CCC[NH+](C)C3)CC2)cc1", "score": -1.128718376159668, "best_so_far": -0.21694417297840118}
+{"call": 859, "smiles": "O=C(N[C@H]1CCCN(C2CCCCCC2)C1)c1ccc(Br)cc1", "score": -1.0920970439910889, "best_so_far": -0.21694417297840118}
+{"call": 860, "smiles": "O=C(NC1CCCCCC1)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0867542028427124, "best_so_far": -0.21694417297840118}
+{"call": 861, "smiles": "Cc1ccc(NC(=O)c2cccc(-c3ccccc3)c2)c(Br)n1", "score": -0.8935552835464478, "best_so_far": -0.21694417297840118}
+{"call": 862, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0302982330322266, "best_so_far": -0.21694417297840118}
+{"call": 863, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1026699542999268, "best_so_far": -0.21694417297840118}
+{"call": 864, "smiles": "Cc1cc(Br)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9396726489067078, "best_so_far": -0.21694417297840118}
+{"call": 865, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.4719613492488861, "best_so_far": -0.21694417297840118}
+{"call": 866, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.382123202085495, "best_so_far": -0.21694417297840118}
+{"call": 867, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.2766816020011902, "best_so_far": -0.21694417297840118}
+{"call": 868, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.46886327862739563, "best_so_far": -0.21694417297840118}
+{"call": 869, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4584689438343048, "best_so_far": -0.21694417297840118}
+{"call": 870, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(O)nc4c3)CC2)cc1", "score": -0.6284206509590149, "best_so_far": -0.21694417297840118}
+{"call": 871, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842391848564148, "best_so_far": -0.21694417297840118}
+{"call": 872, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(I)cc4)CC3)cc2n1", "score": -0.2996446490287781, "best_so_far": -0.21694417297840118}
+{"call": 873, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.797159731388092, "best_so_far": -0.21694417297840118}
+{"call": 874, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]([NH3+])C(C)(C)C)CC2)cc1", "score": -0.9144458770751953, "best_so_far": -0.21694417297840118}
+{"call": 875, "smiles": "C[C@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(F)(F)F", "score": -0.7020241618156433, "best_so_far": -0.21694417297840118}
+{"call": 876, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]([NH3+])C(C)(C)C)CC2)cc1", "score": -0.9001500606536865, "best_so_far": -0.21694417297840118}
+{"call": 877, "smiles": "O=C(NC1CC[NH+](CCO)CC1)c1ccc2cc(F)ccc2n1", "score": -0.9225023984909058, "best_so_far": -0.21694417297840118}
+{"call": 878, "smiles": "CCC[NH+]1CCC(NC(=O)c2cnc3cc(F)ccc3n2)CC1", "score": -0.6674962043762207, "best_so_far": -0.21694417297840118}
+{"call": 879, "smiles": "CCC[NH+]1CCC(NC(=O)c2ccc3cc(F)ccc3n2)CC1", "score": -0.8075584173202515, "best_so_far": -0.21694417297840118}
+{"call": 880, "smiles": "CCC[NH+]1CCC(NC(=O)c2ccc3cc(C)ccc3n2)CC1", "score": -0.947496771812439, "best_so_far": -0.21694417297840118}
+{"call": 881, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(O)cc3)CC2)ccc1F", "score": -0.9053454399108887, "best_so_far": -0.21694417297840118}
+{"call": 882, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Br)c(F)c3)CC2)cc1", "score": -0.7763231992721558, "best_so_far": -0.21694417297840118}
+{"call": 883, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1O", "score": -0.9030357599258423, "best_so_far": -0.21694417297840118}
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+{"call": 885, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCC(C(F)(F)F)CC1", "score": -0.639362096786499, "best_so_far": -0.21694417297840118}
+{"call": 886, "smiles": "CC(C)(O)C1CCN(C(=O)Nc2ccc(F)cc2O)CC1", "score": -1.165085792541504, "best_so_far": -0.21694417297840118}
+{"call": 887, "smiles": "Cc1ccc(C)c(NC(=O)N2CCC(C(F)(F)F)CC2)c1", "score": -0.8596889972686768, "best_so_far": -0.21694417297840118}
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+{"call": 889, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6965456008911133, "best_so_far": -0.21694417297840118}
+{"call": 890, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8735637664794922, "best_so_far": -0.21694417297840118}
+{"call": 891, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7571364641189575, "best_so_far": -0.21694417297840118}
+{"call": 892, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.651646614074707, "best_so_far": -0.21694417297840118}
+{"call": 893, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(F)c3)CC2)cc1", "score": -0.7344128489494324, "best_so_far": -0.21694417297840118}
+{"call": 894, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289053797721863, "best_so_far": -0.21694417297840118}
+{"call": 895, "smiles": "O=C(Cc1ccc(O)c(O)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -1.0417630672454834, "best_so_far": -0.21694417297840118}
+{"call": 896, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.7112051248550415, "best_so_far": -0.21694417297840118}
+{"call": 897, "smiles": "C[C@H]1CN(C(=O)Nc2ccc(Cl)cc2)CC[C@H]1c1ccccc1", "score": -1.0020123720169067, "best_so_far": -0.21694417297840118}
+{"call": 898, "smiles": "Cc1ccc(F)c(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)c1", "score": -1.042715311050415, "best_so_far": -0.21694417297840118}
+{"call": 899, "smiles": "c1ccc(CN2CC[C@@H]3C[NH+](Cc4ccccc4)CC[C@@H]3C2)cc1", "score": -1.3456015586853027, "best_so_far": -0.21694417297840118}
+{"call": 900, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.832419991493225, "best_so_far": -0.21694417297840118}
+{"call": 901, "smiles": "O=C(NC1CC(F)(F)C1)c1ccc(-c2ccccc2)cc1", "score": -1.273241400718689, "best_so_far": -0.21694417297840118}
+{"call": 902, "smiles": "Cc1ccc(CNC(=O)c2csc3cc(F)ccc23)nc1", "score": -0.9555240273475647, "best_so_far": -0.21694417297840118}
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+{"call": 905, "smiles": "C[NH+]1CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1", "score": -1.4257813692092896, "best_so_far": -0.21694417297840118}
+{"call": 906, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.870049238204956, "best_so_far": -0.21694417297840118}
+{"call": 907, "smiles": "c1ccc(Nc2ccccc2-c2nc(-c3ccccc3)no2)cc1", "score": -1.209564447402954, "best_so_far": -0.21694417297840118}
+{"call": 908, "smiles": "Cc1ccc(NCc2ccc(N3CCN(C)CC3)cc2)cc1", "score": -1.5058904886245728, "best_so_far": -0.21694417297840118}
+{"call": 909, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0919359922409058, "best_so_far": -0.21694417297840118}
+{"call": 910, "smiles": "C[C@@H]1Cc2ccc(C(=O)N3CC[C@H](c4ccc(F)cc4)C3)cc2C1", "score": -0.6916620135307312, "best_so_far": -0.21694417297840118}
+{"call": 911, "smiles": "CC1CC[NH+](CC2CCN(Cc3ccc(F)cc3)CC2)CC1", "score": -1.3114864826202393, "best_so_far": -0.21694417297840118}
+{"call": 912, "smiles": "CC(C)[C@H]([NH3+])C(=O)N1CCC[C@@H](OCc2ccccc2)C1", "score": -1.5036100149154663, "best_so_far": -0.21694417297840118}
+{"call": 913, "smiles": "CCN1CCN(C(=O)c2ccc(N)cc2)C[C@H]1c1ccccc1", "score": -1.055564522743225, "best_so_far": -0.21694417297840118}
+{"call": 914, "smiles": "CCNc1cccc(NC(=O)c2ccc(Br)s2)c1", "score": -1.236362099647522, "best_so_far": -0.21694417297840118}
+{"call": 915, "smiles": "CN(Cc1ccc(Cl)cc1)C(=O)N[NH+]1CCCC1", "score": -1.565381646156311, "best_so_far": -0.21694417297840118}
+{"call": 916, "smiles": "Nc1ccccc1CN1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.1481530666351318, "best_so_far": -0.21694417297840118}
+{"call": 917, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(Br)cc2)cc1", "score": -1.4067120552062988, "best_so_far": -0.21694417297840118}
+{"call": 918, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -1.0357221364974976, "best_so_far": -0.21694417297840118}
+{"call": 919, "smiles": "[NH3+]c1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.219887375831604, "best_so_far": -0.21694417297840118}
+{"call": 920, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0970494747161865, "best_so_far": -0.21694417297840118}
+{"call": 921, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@@H](C)O1", "score": -1.504075288772583, "best_so_far": -0.21694417297840118}
+{"call": 922, "smiles": "Fc1ccc(CNc2ccc(-c3ccccc3)cn2)cc1Br", "score": -0.9739914536476135, "best_so_far": -0.21694417297840118}
+{"call": 923, "smiles": "Cc1nonc1NC(=O)N1CCC[C@@H]1c1ccc(F)cc1", "score": -0.9187718629837036, "best_so_far": -0.21694417297840118}
+{"call": 924, "smiles": "Nc1cc(C(=O)NCCOc2ccccc2)no1", "score": -1.6699292659759521, "best_so_far": -0.21694417297840118}
+{"call": 925, "smiles": "C[NH+]1CCN(C(=O)c2ccc(N3CCOC4(CCCCC4)C3)cc2)CC1", "score": -1.281776785850525, "best_so_far": -0.21694417297840118}
+{"call": 926, "smiles": "Cc1cc(C(=O)Nc2csc(-c3ccc(Cl)cc3)n2)on1", "score": -0.9151349663734436, "best_so_far": -0.21694417297840118}
+{"call": 927, "smiles": "Cc1ncncc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.773447573184967, "best_so_far": -0.21694417297840118}
+{"call": 928, "smiles": "Cc1ccc(C(=O)N(C)[C@@H]2CCO[C@H](c3ccccc3)C2)cc1", "score": -1.2564109563827515, "best_so_far": -0.21694417297840118}
+{"call": 929, "smiles": "Cc1ccc(O[C@H]2CCN(C(=O)c3cc(C)on3)C2)cc1", "score": -1.3778640031814575, "best_so_far": -0.21694417297840118}
+{"call": 930, "smiles": "C[C@@H]1CCn2nc(C(=O)N3CC[C@H](c4ccc(F)cc4)C3)cc2C1", "score": -0.5297080874443054, "best_so_far": -0.21694417297840118}
+{"call": 931, "smiles": "Cc1ccc(O[C@@]2(C)CCN(C(=O)C3CCCC3)C2)cc1", "score": -1.5338490009307861, "best_so_far": -0.21694417297840118}
+{"call": 932, "smiles": "O=C(c1ccn2cnnc2c1)N1CC[C@@H](Oc2ccccc2)C1", "score": -1.1693322658538818, "best_so_far": -0.21694417297840118}
+{"call": 933, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.4879883825778961, "best_so_far": -0.21694417297840118}
+{"call": 934, "smiles": "CCC1CCN(C(=O)C2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9954021573066711, "best_so_far": -0.21694417297840118}
+{"call": 935, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.8378076553344727, "best_so_far": -0.21694417297840118}
+{"call": 936, "smiles": "Cc1cc(F)ccc1NC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1", "score": -0.8770414590835571, "best_so_far": -0.21694417297840118}
+{"call": 937, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1393659114837646, "best_so_far": -0.21694417297840118}
+{"call": 938, "smiles": "C[C@@H]1CN(c2ccc(C(=O)N3CCOC(C)(C)C3)cc2)C[C@H](C)O1", "score": -1.187897801399231, "best_so_far": -0.21694417297840118}
+{"call": 939, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(O)c2)CC1", "score": -1.1985284090042114, "best_so_far": -0.21694417297840118}
+{"call": 940, "smiles": "CC1CN(C(=O)c2ccc(N3CC(C)OC(C)C3)cc2)CC(C)O1", "score": -1.0249850749969482, "best_so_far": -0.21694417297840118}
+{"call": 941, "smiles": "CN(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1", "score": -1.4009461402893066, "best_so_far": -0.21694417297840118}
+{"call": 942, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7888921499252319, "best_so_far": -0.21694417297840118}
+{"call": 943, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.8899703025817871, "best_so_far": -0.21694417297840118}
+{"call": 944, "smiles": "COc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.4095350503921509, "best_so_far": -0.21694417297840118}
+{"call": 945, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1cccc(Br)c1", "score": -0.8022468686103821, "best_so_far": -0.21694417297840118}
+{"call": 946, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(O)c1", "score": -1.142176628112793, "best_so_far": -0.21694417297840118}
+{"call": 947, "smiles": "Cc1ccccc1C(=O)Nc1cnn(-c2cccc(Cl)c2)c1C", "score": -0.70391446352005, "best_so_far": -0.21694417297840118}
+{"call": 948, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.177682876586914, "best_so_far": -0.21694417297840118}
+{"call": 949, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "score": -0.8742738366127014, "best_so_far": -0.21694417297840118}
+{"call": 950, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0694700479507446, "best_so_far": -0.21694417297840118}
+{"call": 951, "smiles": "Cn1cc(NC(=O)c2ccc(-c3ccc(F)cc3)s2)cn1", "score": -1.0397002696990967, "best_so_far": -0.21694417297840118}
+{"call": 952, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2sccc2c1", "score": -1.095474362373352, "best_so_far": -0.21694417297840118}
+{"call": 953, "smiles": "Cc1cc(C(=O)NCc2ccc3[nH]ccc3c2)ccc1Cl", "score": -0.9735743403434753, "best_so_far": -0.21694417297840118}
+{"call": 954, "smiles": "Cc1ncc(CNC(=O)c2ccnc3ccc(F)cc23)s1", "score": -0.7967427372932434, "best_so_far": -0.21694417297840118}
+{"call": 955, "smiles": "CC(C)(C)C(=O)NCC1CCN(c2ccccc2N)CC1", "score": -1.1437737941741943, "best_so_far": -0.21694417297840118}
+{"call": 956, "smiles": "Cc1ncsc1CNC(=O)N[C@H]1CCC[C@H](O)C1", "score": -1.3689171075820923, "best_so_far": -0.21694417297840118}
+{"call": 957, "smiles": "C[C@@H](CC(=O)NCc1ccc(O)cc1)Cc1ccccc1", "score": -1.583412766456604, "best_so_far": -0.21694417297840118}
+{"call": 958, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc([O-])cc1", "score": -1.4482123851776123, "best_so_far": -0.21694417297840118}
+{"call": 959, "smiles": "Cc1cc(O)ccc1C(=O)N1CCCC[C@H]1Cc1ccccc1", "score": -1.2658674716949463, "best_so_far": -0.21694417297840118}
+{"call": 960, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.6734650135040283, "best_so_far": -0.21694417297840118}
+{"call": 961, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0879071950912476, "best_so_far": -0.21694417297840118}
+{"call": 962, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CCc2cc(F)ccc2C1", "score": -0.492155522108078, "best_so_far": -0.21694417297840118}
+{"call": 963, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.3022270202636719, "best_so_far": -0.21694417297840118}
+{"call": 964, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8897387981414795, "best_so_far": -0.21694417297840118}
+{"call": 965, "smiles": "C[C@H]1Cc2cc(C(=O)N3CC[C@H](c4ccc(F)cc4)C3)ccc2O1", "score": -0.8038818836212158, "best_so_far": -0.21694417297840118}
+{"call": 966, "smiles": "O=C(N[C@H]1CCCNc2ccccc21)[C@@H]1CCN(c2ccc(F)cc2)C1", "score": -0.6600010991096497, "best_so_far": -0.21694417297840118}
+{"call": 967, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.2751872539520264, "best_so_far": -0.21694417297840118}
+{"call": 968, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)co1", "score": -1.1336458921432495, "best_so_far": -0.21694417297840118}
+{"call": 969, "smiles": "Cc1cccc(-n2cc(NC(=O)c3cc(C)[nH]n3)cn2)c1", "score": -1.1133029460906982, "best_so_far": -0.21694417297840118}
+{"call": 970, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2cccc(Br)c2)CC1", "score": -0.9007800221443176, "best_so_far": -0.21694417297840118}
+{"call": 971, "smiles": "O=C(NC[C@H](O)Cc1cccc(F)c1)c1cccc(F)c1", "score": -1.3743230104446411, "best_so_far": -0.21694417297840118}
+{"call": 972, "smiles": "Cc1cccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)c1", "score": -1.1140192747116089, "best_so_far": -0.21694417297840118}
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+{"call": 974, "smiles": "Nc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.7564885020256042, "best_so_far": -0.21694417297840118}
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+{"call": 982, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2F)C1)c1cccc(Cl)c1", "score": -0.9769534468650818, "best_so_far": -0.21694417297840118}
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+{"call": 989, "smiles": "O=C(NCc1ccc(F)c(I)c1)c1ccc2scnc2c1", "score": -0.7705655097961426, "best_so_far": -0.21694417297840118}
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+{"call": 991, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.4567854404449463, "best_so_far": -0.21694417297840118}
+{"call": 992, "smiles": "O=C(NCc1ccc(F)cc1)c1c[nH]c2ccc(Br)cc12", "score": -0.9919663071632385, "best_so_far": -0.21694417297840118}
+{"call": 993, "smiles": "Cc1ccc2ccc(C(=O)N3CCCC[C@@H]3c3ccc(F)cc3)cc2c1", "score": -0.6234183311462402, "best_so_far": -0.21694417297840118}
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+{"call": 995, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.6656674742698669, "best_so_far": -0.21694417297840118}
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+{"call": 997, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CC[NH2+]CC2)C1", "score": -1.0542000532150269, "best_so_far": -0.21694417297840118}
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+{"call": 1009, "smiles": "O=C(N[C@H]1CCCCc2ccccc21)[C@H]1CCN(c2ccc(F)cc2)C1", "score": -0.6728093028068542, "best_so_far": -0.21694417297840118}
+{"call": 1010, "smiles": "O=C(N[C@H]1CCCOc2ccccc21)[C@H]1CCN(c2ccc(F)cc2)C1", "score": -0.8184001445770264, "best_so_far": -0.21694417297840118}
+{"call": 1011, "smiles": "CN(C(=O)[C@H]1CCN(c2ccc(F)cc2)C1)[C@@H]1CCOc2ccccc21", "score": -0.6844125390052795, "best_so_far": -0.21694417297840118}
+{"call": 1012, "smiles": "O=C(N[C@@H]1CCCOc2ccccc21)N1CC[C@@H](c2ccc(F)cc2)C1", "score": -0.823469340801239, "best_so_far": -0.21694417297840118}
+{"call": 1013, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.888364851474762, "best_so_far": -0.21694417297840118}
+{"call": 1014, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.7093632817268372, "best_so_far": -0.21694417297840118}
+{"call": 1015, "smiles": "Cc1ccc2ccc(C(=O)N3CCCC[C@H]3c3ccc(F)cc3)nc2c1", "score": -0.59243243932724, "best_so_far": -0.21694417297840118}
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+{"call": 1017, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.7684063911437988, "best_so_far": -0.21694417297840118}
+{"call": 1018, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N)cc2)C[C@H](C)N1c1ccc(F)cc1", "score": -0.6405659914016724, "best_so_far": -0.21694417297840118}
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+{"call": 1020, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H](C)N1c1ccc(F)cc1", "score": -0.5526499152183533, "best_so_far": -0.21694417297840118}
+{"call": 1021, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.7079544067382812, "best_so_far": -0.21694417297840118}
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+{"call": 1023, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352218627929688, "best_so_far": -0.21694417297840118}
+{"call": 1024, "smiles": "Nc1ccc(CC(=O)N2CCN(c3cc(F)ccc3F)CC2)cc1", "score": -0.7544228434562683, "best_so_far": -0.21694417297840118}
+{"call": 1025, "smiles": "CCc1ccccc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9627654552459717, "best_so_far": -0.21694417297840118}
+{"call": 1026, "smiles": "CC(=O)c1ccc(NC(=O)c2ccc(N)c(C)c2)cc1", "score": -1.1545871496200562, "best_so_far": -0.21694417297840118}
+{"call": 1027, "smiles": "O=C(N[C@H]1CCCC[C@@H]1F)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8606398105621338, "best_so_far": -0.21694417297840118}
+{"call": 1028, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1cccc(F)c1", "score": -1.2652262449264526, "best_so_far": -0.21694417297840118}
+{"call": 1029, "smiles": "O=C(Nc1nc2ccccc2o1)c1ccc(-n2cncn2)cc1", "score": -1.0631003379821777, "best_so_far": -0.21694417297840118}
+{"call": 1030, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1F", "score": -0.8271618485450745, "best_so_far": -0.21694417297840118}
+{"call": 1031, "smiles": "O=C(NC1CCN(c2cc(Cl)ccc2F)CC1)c1ccccc1", "score": -0.8960924744606018, "best_so_far": -0.21694417297840118}
+{"call": 1032, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.311932921409607, "best_so_far": -0.21694417297840118}
+{"call": 1033, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8961341381072998, "best_so_far": -0.21694417297840118}
+{"call": 1034, "smiles": "O=C(N[C@@H]1CCC[C@H](N2CCCC2=O)C1)c1ccc(Cl)cc1", "score": -0.9778881669044495, "best_so_far": -0.21694417297840118}
+{"call": 1035, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.006569504737854, "best_so_far": -0.21694417297840118}
+{"call": 1036, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0000531673431396, "best_so_far": -0.21694417297840118}
+{"call": 1037, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1O)c1ccc(Cl)cc1", "score": -1.109268069267273, "best_so_far": -0.21694417297840118}
+{"call": 1038, "smiles": "CC(C)(O)CC(=O)NCc1ccc(-c2ccccc2)cc1", "score": -1.5855739116668701, "best_so_far": -0.21694417297840118}
+{"call": 1039, "smiles": "O=C(O)Cc1ccc(CN2CCN(c3ccccc3)CC2)cc1", "score": -1.4784181118011475, "best_so_far": -0.21694417297840118}
+{"call": 1040, "smiles": "COc1cc(-c2noc(Cc3ccccc3)n2)cc(F)c1O", "score": -0.9980360865592957, "best_so_far": -0.21694417297840118}
+{"call": 1041, "smiles": "C[C@@H]1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9634726047515869, "best_so_far": -0.21694417297840118}
+{"call": 1042, "smiles": "O=C(CCCc1ccc(Br)cc1)NCc1ccc(Br)cn1", "score": -1.160992980003357, "best_so_far": -0.21694417297840118}
+{"call": 1043, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9649330377578735, "best_so_far": -0.21694417297840118}
+{"call": 1044, "smiles": "Cn1cc2c(n1)CCN(C(=O)NCc1ccc(Br)cc1)C2", "score": -0.8371984958648682, "best_so_far": -0.21694417297840118}
+{"call": 1045, "smiles": "O=C(c1ccc(F)cc1)N1CCC[C@H](Oc2ccccc2)CC1", "score": -1.493119716644287, "best_so_far": -0.21694417297840118}
+{"call": 1046, "smiles": "CC(=O)Nc1ccc(OCc2nccn2C)cc1", "score": -1.6195971965789795, "best_so_far": -0.21694417297840118}
+{"call": 1047, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)C1", "score": -1.1967483758926392, "best_so_far": -0.21694417297840118}
+{"call": 1048, "smiles": "C[C@H]1CN(Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.2589882612228394, "best_so_far": -0.21694417297840118}
+{"call": 1049, "smiles": "C[C@](O)(CNC(=O)c1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2520421743392944, "best_so_far": -0.21694417297840118}
+{"call": 1050, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1Cl", "score": -1.1317580938339233, "best_so_far": -0.21694417297840118}
+{"call": 1051, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)c1cc(-c2ccccc2)on1", "score": -1.1662936210632324, "best_so_far": -0.21694417297840118}
+{"call": 1052, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1033689975738525, "best_so_far": -0.21694417297840118}
+{"call": 1053, "smiles": "C[C@@H]1CCC(C)(C)CN1C(=O)NCc1ccc(F)cc1Br", "score": -0.7633556127548218, "best_so_far": -0.21694417297840118}
+{"call": 1054, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.1373565196990967, "best_so_far": -0.21694417297840118}
+{"call": 1055, "smiles": "Cc1ccc(C[C@H]2C[NH+](Cc3ccc(F)cc3)CCO2)cc1", "score": -1.4691518545150757, "best_so_far": -0.21694417297840118}
+{"call": 1056, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.0319135189056396, "best_so_far": -0.21694417297840118}
+{"call": 1057, "smiles": "CC1(C)CCO[C@@H](CNC(=O)c2cc3cnccc3s2)C1", "score": -1.1514054536819458, "best_so_far": -0.21694417297840118}
+{"call": 1058, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)nc1", "score": -1.5391229391098022, "best_so_far": -0.21694417297840118}
+{"call": 1059, "smiles": "O=C(NC[C@@H]1CCOC2(CCCC2)C1)c1ccc(Cl)cn1", "score": -1.3696295022964478, "best_so_far": -0.21694417297840118}
+{"call": 1060, "smiles": "CC1(C)CC[C@H](c2ccc(F)cc2)[NH+](Cc2nc3ccccc3o2)C1", "score": -0.9111247062683105, "best_so_far": -0.21694417297840118}
+{"call": 1061, "smiles": "Cc1ccccc1OC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1453113555908203, "best_so_far": -0.21694417297840118}
+{"call": 1062, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.1956425905227661, "best_so_far": -0.21694417297840118}
+{"call": 1063, "smiles": "O=C(c1ccccc1O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.1790013313293457, "best_so_far": -0.21694417297840118}
+{"call": 1064, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -0.9635130763053894, "best_so_far": -0.21694417297840118}
+{"call": 1065, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.183618426322937, "best_so_far": -0.21694417297840118}
+{"call": 1066, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9207803010940552, "best_so_far": -0.21694417297840118}
+{"call": 1067, "smiles": "CC[C@H]1CCCN(C(=O)Nc2ccccc2S(C)(=O)=O)C1", "score": -1.4839617013931274, "best_so_far": -0.21694417297840118}
+{"call": 1068, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8963309526443481, "best_so_far": -0.21694417297840118}
+{"call": 1069, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3261889219284058, "best_so_far": -0.21694417297840118}
+{"call": 1070, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1565532684326172, "best_so_far": -0.21694417297840118}
+{"call": 1071, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2009209394454956, "best_so_far": -0.21694417297840118}
+{"call": 1072, "smiles": "CC(C)CC(=O)Nc1ccc(Oc2ccc(N)nn2)cc1", "score": -1.267216444015503, "best_so_far": -0.21694417297840118}
+{"call": 1073, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.1103065013885498, "best_so_far": -0.21694417297840118}
+{"call": 1074, "smiles": "O=C(NC1CCOCC1)C1CCN(c2cc(F)ccc2F)CC1", "score": -0.9240877032279968, "best_so_far": -0.21694417297840118}
+{"call": 1075, "smiles": "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(Br)c1", "score": -0.6412068605422974, "best_so_far": -0.21694417297840118}
+{"call": 1076, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccccc1", "score": -1.06327223777771, "best_so_far": -0.21694417297840118}
+{"call": 1077, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9019686579704285, "best_so_far": -0.21694417297840118}
+{"call": 1078, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)C(=O)N1CCCC1", "score": -1.5488958358764648, "best_so_far": -0.21694417297840118}
+{"call": 1079, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Nc2ccccc2Br)CC1", "score": -0.880302906036377, "best_so_far": -0.21694417297840118}
+{"call": 1080, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9113680124282837, "best_so_far": -0.21694417297840118}
+{"call": 1081, "smiles": "Cc1cc(F)cc(C)c1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5262402296066284, "best_so_far": -0.21694417297840118}
+{"call": 1082, "smiles": "O=C(c1cccc(F)c1F)N1CCN(Cc2ccccc2)CC1", "score": -1.001316785812378, "best_so_far": -0.21694417297840118}
+{"call": 1083, "smiles": "O=C1COc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cc2N1", "score": -0.8577116131782532, "best_so_far": -0.21694417297840118}
+{"call": 1084, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3460482954978943, "best_so_far": -0.21694417297840118}
+{"call": 1085, "smiles": "COc1ccc(C(=O)NC2CCC3(CCN(C)C3)C2)cc1", "score": -1.4727771282196045, "best_so_far": -0.21694417297840118}
+{"call": 1086, "smiles": "Cc1cnccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9525372385978699, "best_so_far": -0.21694417297840118}
+{"call": 1087, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCC2(CCOCC2)C1", "score": -1.465469479560852, "best_so_far": -0.21694417297840118}
+{"call": 1088, "smiles": "O=C(NC1CCC(N2CCNC2=O)CC1)c1ccc(Cl)cc1", "score": -0.9511026740074158, "best_so_far": -0.21694417297840118}
+{"call": 1089, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.455449640750885, "best_so_far": -0.21694417297840118}
+{"call": 1090, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccsc2Br)CC1", "score": -0.7149412035942078, "best_so_far": -0.21694417297840118}
+{"call": 1091, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n[nH]1", "score": -1.1109498739242554, "best_so_far": -0.21694417297840118}
+{"call": 1092, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6115589737892151, "best_so_far": -0.21694417297840118}
+{"call": 1093, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0229285955429077, "best_so_far": -0.21694417297840118}
+{"call": 1094, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0295041799545288, "best_so_far": -0.21694417297840118}
+{"call": 1095, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.212775707244873, "best_so_far": -0.21694417297840118}
+{"call": 1096, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.995484471321106, "best_so_far": -0.21694417297840118}
+{"call": 1097, "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)c(O)c1", "score": -0.9804144501686096, "best_so_far": -0.21694417297840118}
+{"call": 1098, "smiles": "C[C@@H]1CN(C(=O)NCc2nc3ccccc3s2)C[C@H](C)O1", "score": -1.0084248781204224, "best_so_far": -0.21694417297840118}
+{"call": 1099, "smiles": "Cc1ccc(C(=O)NCc2nc3ccccc3o2)cc1C", "score": -1.07648766040802, "best_so_far": -0.21694417297840118}
+{"call": 1100, "smiles": "Nc1ccc(C(=O)NCc2nc3ccccc3s2)cc1Cl", "score": -0.6834911108016968, "best_so_far": -0.21694417297840118}
+{"call": 1101, "smiles": "O=C(c1ccc(Cl)s1)N1CCN(C(=O)C2CCCCC2)CC1", "score": -0.8607950210571289, "best_so_far": -0.21694417297840118}
+{"call": 1102, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)no1", "score": -1.1152998208999634, "best_so_far": -0.21694417297840118}
+{"call": 1103, "smiles": "O=C(c1ccc(F)cc1O)N1CCN(CC2CCCCC2)CC1", "score": -1.028843641281128, "best_so_far": -0.21694417297840118}
+{"call": 1104, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(CCN2CCCCC2)CC1", "score": -1.0567984580993652, "best_so_far": -0.21694417297840118}
+{"call": 1105, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1341073513031006, "best_so_far": -0.21694417297840118}
+{"call": 1106, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.056514859199524, "best_so_far": -0.21694417297840118}
+{"call": 1107, "smiles": "Cc1nnc(NC(=O)[C@H]2CC[C@@H](c3ccc(F)cc3)C2)s1", "score": -0.7601569890975952, "best_so_far": -0.21694417297840118}
+{"call": 1108, "smiles": "Cc1cccnc1N1CCC(C(=O)Nc2ccc(F)cc2)CC1", "score": -0.9388444423675537, "best_so_far": -0.21694417297840118}
+{"call": 1109, "smiles": "Cn1cc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.1607784032821655, "best_so_far": -0.21694417297840118}
+{"call": 1110, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874352812767029, "best_so_far": -0.21694417297840118}
+{"call": 1111, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "score": -1.0904065370559692, "best_so_far": -0.21694417297840118}
+{"call": 1112, "smiles": "Cc1ccc([C@@H]2OCC[C@H]2NC(=O)[C@@H]2CC[C@@H](F)C2)cc1", "score": -1.1951316595077515, "best_so_far": -0.21694417297840118}
+{"call": 1113, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.076427936553955, "best_so_far": -0.21694417297840118}
+{"call": 1114, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.8935590982437134, "best_so_far": -0.21694417297840118}
+{"call": 1115, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9764907956123352, "best_so_far": -0.21694417297840118}
+{"call": 1116, "smiles": "Cc1ncccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.8760074973106384, "best_so_far": -0.21694417297840118}
+{"call": 1117, "smiles": "Cc1nc2ccc(C[NH+]3CC(C)(C)CC[C@@H]3c3ccccc3)cc2[nH]1", "score": -0.7501609325408936, "best_so_far": -0.21694417297840118}
+{"call": 1118, "smiles": "CC1(C)CC[NH+](Cc2cccc(F)c2)[C@H](c2nnc3ccccn23)C1", "score": -0.6567960977554321, "best_so_far": -0.21694417297840118}
+{"call": 1119, "smiles": "CC1(C)CCC(Cc2ccccc2)N(Cc2ccccc2)C1", "score": -1.571780800819397, "best_so_far": -0.21694417297840118}
+{"call": 1120, "smiles": "CC1(C)CC[NH+](Cc2ccc(Cl)cc2)[C@H](c2nc3ccccc3[nH]2)C1", "score": -0.7324299216270447, "best_so_far": -0.21694417297840118}
+{"call": 1121, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.31305554509162903, "best_so_far": -0.21694417297840118}
+{"call": 1122, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.6186464428901672, "best_so_far": -0.21694417297840118}
+{"call": 1123, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.5091613531112671, "best_so_far": -0.21694417297840118}
+{"call": 1124, "smiles": "O=C(c1ccc(Br)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3095848858356476, "best_so_far": -0.21694417297840118}
+{"call": 1125, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(I)cc3)CC2)c2ccccc12", "score": -0.4623751640319824, "best_so_far": -0.21694417297840118}
+{"call": 1126, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0357366800308228, "best_so_far": -0.21694417297840118}
+{"call": 1127, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Br)c4cccnc34)CC2)cc1", "score": -0.4805433452129364, "best_so_far": -0.21694417297840118}
+{"call": 1128, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.004359245300293, "best_so_far": -0.21694417297840118}
+{"call": 1129, "smiles": "CC1(C)CC[NH+](Cc2cccc(F)c2)[C@H](c2nc3ccccc3o2)C1", "score": -0.915838897228241, "best_so_far": -0.21694417297840118}
+{"call": 1130, "smiles": "CC1(C)CC[NH+](Cc2cccc(F)c2)[C@H](c2nc3ccccc3[nH]2)C1", "score": -0.794955849647522, "best_so_far": -0.21694417297840118}
+{"call": 1131, "smiles": "CC1(C)CC[NH+](Cc2cccc(F)c2)[C@H](c2nnc3ccccn23)C1", "score": -0.6652234792709351, "best_so_far": -0.21694417297840118}
+{"call": 1132, "smiles": "CC1(C)CC[NH+](Cc2cccc(F)c2)[C@H](c2nnc3ccccn23)C1", "score": -0.6629952788352966, "best_so_far": -0.21694417297840118}
+{"call": 1133, "smiles": "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(F)c1", "score": -0.828583300113678, "best_so_far": -0.21694417297840118}
+{"call": 1134, "smiles": "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(F)c1", "score": -0.7350541949272156, "best_so_far": -0.21694417297840118}
+{"call": 1135, "smiles": "Cc1cc(C(=O)NCc2nc3ccccc3s2)ccc1N", "score": -0.8208645582199097, "best_so_far": -0.21694417297840118}
+{"call": 1136, "smiles": "Nc1cc(C(=O)NCc2nc3ccccc3s2)ccc1F", "score": -0.7556269764900208, "best_so_far": -0.21694417297840118}
+{"call": 1137, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccsc3C)CC2)cc1", "score": -0.890285074710846, "best_so_far": -0.21694417297840118}
+{"call": 1138, "smiles": "Cc1sccc1S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.822813093662262, "best_so_far": -0.21694417297840118}
+{"call": 1139, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccsc2Br)CC1", "score": -0.7186192274093628, "best_so_far": -0.21694417297840118}
+{"call": 1140, "smiles": "Cc1sccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.7050156593322754, "best_so_far": -0.21694417297840118}
+{"call": 1141, "smiles": "CC1(C)CC[NH+](Cc2ccc(F)cc2)[C@H](c2nc3ccccc3[nH]2)C1", "score": -0.7046321630477905, "best_so_far": -0.21694417297840118}
+{"call": 1142, "smiles": "CC1(C)CC[NH+](Cc2ccc(F)cc2)[C@H](c2nc3ccccc3s2)C1", "score": -0.6925188302993774, "best_so_far": -0.21694417297840118}
+{"call": 1143, "smiles": "CC1(C)CC[NH+](Cc2ccc(Cl)cc2)[C@H](c2nc3ccccc3[nH]2)C1", "score": -0.7320794463157654, "best_so_far": -0.21694417297840118}
+{"call": 1144, "smiles": "CC1(C)CC[NH+](Cc2ccc(F)cc2)[C@H](c2nc3ccccc3[nH]2)C1", "score": -0.7702500820159912, "best_so_far": -0.21694417297840118}
+{"call": 1145, "smiles": "CC1(C)CC[C@H](c2ccccc2)[NH+](Cc2ccc([N+](=O)[O-])cc2)C1", "score": -1.1585484743118286, "best_so_far": -0.21694417297840118}
+{"call": 1146, "smiles": "CC1(C)CC[C@@H](c2ccccc2)N(Cc2ccc([N+](=O)[O-])cc2)C1", "score": -1.1678305864334106, "best_so_far": -0.21694417297840118}
+{"call": 1147, "smiles": "CC1(C)CC[C@@H](c2ccccc2)[NH+](Cc2ccc([N+](=O)[O-])cc2)C1", "score": -1.1406139135360718, "best_so_far": -0.21694417297840118}
+{"call": 1148, "smiles": "CC1(C)CC[C@H](c2ccccc2)[NH+](Cc2ccc([N+](=O)[O-])cc2)C1", "score": -1.187243103981018, "best_so_far": -0.21694417297840118}
+{"call": 1149, "smiles": "Cc1nnc(NC(=O)[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.7854500412940979, "best_so_far": -0.21694417297840118}
+{"call": 1150, "smiles": "Cc1csc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -0.916087806224823, "best_so_far": -0.21694417297840118}
+{"call": 1151, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.7854281663894653, "best_so_far": -0.21694417297840118}
+{"call": 1152, "smiles": "C[C@@H]1CC[C@@H](NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)C1", "score": -1.0933969020843506, "best_so_far": -0.21694417297840118}
+{"call": 1153, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.101668119430542, "best_so_far": -0.21694417297840118}
+{"call": 1154, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@H](O)Cc1ccccc1", "score": -1.5381957292556763, "best_so_far": -0.21694417297840118}
+{"call": 1155, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0254465341567993, "best_so_far": -0.21694417297840118}
+{"call": 1156, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cc1", "score": -1.2992340326309204, "best_so_far": -0.21694417297840118}
+{"call": 1157, "smiles": "O=C(c1cccc2nccnc12)N1CC(Cc2ccccc2)C1", "score": -0.9998736381530762, "best_so_far": -0.21694417297840118}
+{"call": 1158, "smiles": "O=C(NCc1ccccc1)Nc1ccc(Br)cc1", "score": -1.5749876499176025, "best_so_far": -0.21694417297840118}
+{"call": 1159, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0328679084777832, "best_so_far": -0.21694417297840118}
+{"call": 1160, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.8673442006111145, "best_so_far": -0.21694417297840118}
+{"call": 1161, "smiles": "O=C(NCCCO)c1ccc(CN2CCOCC2)cc1", "score": -1.6252371072769165, "best_so_far": -0.21694417297840118}
+{"call": 1162, "smiles": "Cc1ccccc1", "score": -2.126345634460449, "best_so_far": -0.21694417297840118}
+{"call": 1163, "smiles": "CC(C)c1ccc(CCC(=O)NC2CC[NH+](C)CC2)cc1", "score": -1.3937630653381348, "best_so_far": -0.21694417297840118}
+{"call": 1164, "smiles": "CCOc1ccc(NC(=O)c2cc(N)on2)cc1", "score": -1.6616355180740356, "best_so_far": -0.21694417297840118}
+{"call": 1165, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)[nH]1", "score": -1.2219887971878052, "best_so_far": -0.21694417297840118}
+{"call": 1166, "smiles": "CC[C@@H]([NH3+])C(=O)NC1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.3351471424102783, "best_so_far": -0.21694417297840118}
+{"call": 1167, "smiles": "C[NH+]1CCN(C(=O)Nc2ccc(N3CCOC3=O)cc2)CC1", "score": -1.2832344770431519, "best_so_far": -0.21694417297840118}
+{"call": 1168, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.5022658109664917, "best_so_far": -0.21694417297840118}
+{"call": 1169, "smiles": "O=C(c1ccc(F)cc1)N1CCC(C(O)=NCc2ccccc2)CC1", "score": -1.1861251592636108, "best_so_far": -0.21694417297840118}
+{"call": 1170, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1193679571151733, "best_so_far": -0.21694417297840118}
+{"call": 1171, "smiles": "O=C(c1cnc[nH]1)N1CC[C@H]2C[NH+](Cc3ccccc3)C[C@@H]2C1", "score": -1.267508864402771, "best_so_far": -0.21694417297840118}
+{"call": 1172, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(O)c1", "score": -1.0876243114471436, "best_so_far": -0.21694417297840118}
+{"call": 1173, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9440980553627014, "best_so_far": -0.21694417297840118}
+{"call": 1174, "smiles": "O=C(C[NH+]1CCCCC1)N[C@H]1CCCC[C@@H](c2ccccc2)C1", "score": -1.5429952144622803, "best_so_far": -0.21694417297840118}
+{"call": 1175, "smiles": "C[NH+]1CCN(Cc2ccccc2Oc2ccc(O)cc2)CC1", "score": -1.4930469989776611, "best_so_far": -0.21694417297840118}
+{"call": 1176, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cccc2[nH]ccc12", "score": -0.8842551708221436, "best_so_far": -0.21694417297840118}
+{"call": 1177, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1598179340362549, "best_so_far": -0.21694417297840118}
+{"call": 1178, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccc2)nc1", "score": -1.543487548828125, "best_so_far": -0.21694417297840118}
+{"call": 1179, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Br)c1", "score": -0.9655075669288635, "best_so_far": -0.21694417297840118}
+{"call": 1180, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1479146480560303, "best_so_far": -0.21694417297840118}
+{"call": 1181, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589093923568726, "best_so_far": -0.21694417297840118}
+{"call": 1182, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1ccc(N2CCCC2)cc1", "score": -1.1777421236038208, "best_so_far": -0.21694417297840118}
+{"call": 1183, "smiles": "CC(C)CC1CCN(C(=O)N[C@@H]2CCC3(CCC3)C2)CC1", "score": -1.5259226560592651, "best_so_far": -0.21694417297840118}
+{"call": 1184, "smiles": "CC(C)N(C)CCNC(=O)CC[NH+]1CCOCC1", "score": -1.6598280668258667, "best_so_far": -0.21694417297840118}
+{"call": 1185, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0788480043411255, "best_so_far": -0.21694417297840118}
+{"call": 1186, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9330883622169495, "best_so_far": -0.21694417297840118}
+{"call": 1187, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.003908395767212, "best_so_far": -0.21694417297840118}
+{"call": 1188, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0156333446502686, "best_so_far": -0.21694417297840118}
+{"call": 1189, "smiles": "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1ccc2ncsc2c1", "score": -0.8635191321372986, "best_so_far": -0.21694417297840118}
+{"call": 1190, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncsc2c1", "score": -0.7754412889480591, "best_so_far": -0.21694417297840118}
+{"call": 1191, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8358138203620911, "best_so_far": -0.21694417297840118}
+{"call": 1192, "smiles": "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "score": -0.8611236214637756, "best_so_far": -0.21694417297840118}
+{"call": 1193, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0052621364593506, "best_so_far": -0.21694417297840118}
+{"call": 1194, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.218410611152649, "best_so_far": -0.21694417297840118}
+{"call": 1195, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.3126180171966553, "best_so_far": -0.21694417297840118}
+{"call": 1196, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2284252643585205, "best_so_far": -0.21694417297840118}
+{"call": 1197, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(Cl)c1", "score": -1.29231858253479, "best_so_far": -0.21694417297840118}
+{"call": 1198, "smiles": "O=C(NC1(c2ccc(Br)cc2)CCC1)c1ccc(Br)cc1", "score": -1.1629689931869507, "best_so_far": -0.21694417297840118}
+{"call": 1199, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(O)cc1", "score": -1.5221798419952393, "best_so_far": -0.21694417297840118}
+{"call": 1200, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2cc(Br)ccc2o1", "score": -1.1250367164611816, "best_so_far": -0.21694417297840118}
+{"call": 1201, "smiles": "Cc1ccc(CC2CCN(Cc3ccccc3)C2=O)cc1", "score": -1.50975501537323, "best_so_far": -0.21694417297840118}
+{"call": 1202, "smiles": "Fc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1I", "score": -1.110209345817566, "best_so_far": -0.21694417297840118}
+{"call": 1203, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1O", "score": -1.543961524963379, "best_so_far": -0.21694417297840118}
+{"call": 1204, "smiles": "NC1CCN(c2ccccc2OCc2ccc(F)cc2)CC1", "score": -1.1988980770111084, "best_so_far": -0.21694417297840118}
+{"call": 1205, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.173917531967163, "best_so_far": -0.21694417297840118}
+{"call": 1206, "smiles": "C[C@H](Cc1ccccc1)NC(=O)N1CCC2(CCC2)CC1", "score": -1.5529508590698242, "best_so_far": -0.21694417297840118}
+{"call": 1207, "smiles": "C[C@@H]1CCCN(C(=O)CCCC(=O)OCc2ccccc2)C1", "score": -1.5521968603134155, "best_so_far": -0.21694417297840118}
+{"call": 1208, "smiles": "O=C(C1=COCCCO1)N1CCC2(CC1)C[NH+](Cc1ccccc1)C2", "score": -1.455529808998108, "best_so_far": -0.21694417297840118}
+{"call": 1209, "smiles": "Nc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0352507829666138, "best_so_far": -0.21694417297840118}
+{"call": 1210, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9506433010101318, "best_so_far": -0.21694417297840118}
+{"call": 1211, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(N)cc2)CC1", "score": -1.1247690916061401, "best_so_far": -0.21694417297840118}
+{"call": 1212, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0704437494277954, "best_so_far": -0.21694417297840118}
+{"call": 1213, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n[nH]1", "score": -1.1109548807144165, "best_so_far": -0.21694417297840118}
+{"call": 1214, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0304747819900513, "best_so_far": -0.21694417297840118}
+{"call": 1215, "smiles": "C[C@@H](Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.4262999296188354, "best_so_far": -0.21694417297840118}
+{"call": 1216, "smiles": "O=C(c1ccc(C2CC2)cc1)N1CCN(c2ccccc2)CC1", "score": -1.127771019935608, "best_so_far": -0.21694417297840118}
+{"call": 1217, "smiles": "Cn1cc(CC(=O)Nc2ccc(-n3cccn3)cc2)cn1", "score": -1.4095152616500854, "best_so_far": -0.21694417297840118}
+{"call": 1218, "smiles": "O=C(C[C@H]1CC(=O)c2ccccc21)Nc1ccc(-c2nn[n-]n2)cc1", "score": -0.7610482573509216, "best_so_far": -0.21694417297840118}
+{"call": 1219, "smiles": "Cc1csc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)n1", "score": -0.9764373302459717, "best_so_far": -0.21694417297840118}
+{"call": 1220, "smiles": "Cn1ccc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)n1", "score": -1.1242766380310059, "best_so_far": -0.21694417297840118}
+{"call": 1221, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -1.0228453874588013, "best_so_far": -0.21694417297840118}
+{"call": 1222, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ocnc2c1", "score": -0.9084659814834595, "best_so_far": -0.21694417297840118}
+{"call": 1223, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -0.9223529100418091, "best_so_far": -0.21694417297840118}
+{"call": 1224, "smiles": "CC1(O)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.1705337762832642, "best_so_far": -0.21694417297840118}
+{"call": 1225, "smiles": "CC(C)C(=O)N1CC[NH+](Cc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8685738444328308, "best_so_far": -0.21694417297840118}
+{"call": 1226, "smiles": "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "score": -0.8907455801963806, "best_so_far": -0.21694417297840118}
+{"call": 1227, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "score": -0.9540086388587952, "best_so_far": -0.21694417297840118}
+{"call": 1228, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "score": -1.0611071586608887, "best_so_far": -0.21694417297840118}
+{"call": 1229, "smiles": "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1ccc2[nH]ccc2c1", "score": -0.919672966003418, "best_so_far": -0.21694417297840118}
+{"call": 1230, "smiles": "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1cc2ccccc2o1", "score": -0.9919735193252563, "best_so_far": -0.21694417297840118}
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+{"call": 1232, "smiles": "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1cc2ccccc2o1", "score": -1.0982623100280762, "best_so_far": -0.21694417297840118}
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+{"call": 1327, "smiles": "C1CCNCC1", "score": -2.171896457672119, "best_so_far": -0.21694417297840118}
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+{"call": 1352, "smiles": "O=CNc1ccc(-c2ccccc2)s1", "score": -1.756986379623413, "best_so_far": -0.21694417297840118}
+{"call": 1353, "smiles": "Cc1ccccc1", "score": -2.1263439655303955, "best_so_far": -0.21694417297840118}
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+{"call": 1357, "smiles": "C1CCNCC1", "score": -2.1718966960906982, "best_so_far": -0.21694417297840118}
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+{"call": 1459, "smiles": "CCc1ccc(N2CCN(C(=O)c3sc(C)nc3C)CC2)cc1", "score": -0.7142195105552673, "best_so_far": -0.21694417297840118}
+{"call": 1460, "smiles": "O=C(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCC(CO)CC1", "score": -1.1075632572174072, "best_so_far": -0.21694417297840118}
+{"call": 1461, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.4896717071533203, "best_so_far": -0.21694417297840118}
+{"call": 1462, "smiles": "C[C@H]1CN(c2ccc(F)cc2)CCN1C(=O)c1ccc(F)c(Cl)c1", "score": -0.5187927484512329, "best_so_far": -0.21694417297840118}
+{"call": 1463, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1228927373886108, "best_so_far": -0.21694417297840118}
+{"call": 1464, "smiles": "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.1370136737823486, "best_so_far": -0.21694417297840118}
+{"call": 1465, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37606146931648254, "best_so_far": -0.21694417297840118}
+{"call": 1466, "smiles": "O=C(c1ccc(F)cn1)N1CCC(CCc2ccccc2)CC1", "score": -1.1803593635559082, "best_so_far": -0.21694417297840118}
+{"call": 1467, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.4562106430530548, "best_so_far": -0.21694417297840118}
+{"call": 1468, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.6719192266464233, "best_so_far": -0.21694417297840118}
+{"call": 1469, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.949155330657959, "best_so_far": -0.21694417297840118}
+{"call": 1470, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.5972091555595398, "best_so_far": -0.21694417297840118}
+{"call": 1471, "smiles": "Cn1cc(C(=O)NCc2cccc(Cl)c2)c2ccccc21", "score": -1.0004408359527588, "best_so_far": -0.21694417297840118}
+{"call": 1472, "smiles": "Cc1ccc(C[C@H](C)NC(=O)c2ccc(C)cc2C)cc1", "score": -1.2002183198928833, "best_so_far": -0.21694417297840118}
+{"call": 1473, "smiles": "Cc1ccc(C2CCN(C(=O)c3cccc4ncc(C)nc34)CC2)cc1", "score": -0.5294672250747681, "best_so_far": -0.21694417297840118}
+{"call": 1474, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.6839414238929749, "best_so_far": -0.21694417297840118}
+{"call": 1475, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.46424660086631775, "best_so_far": -0.21694417297840118}
+{"call": 1476, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5358673334121704, "best_so_far": -0.21694417297840118}
+{"call": 1477, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4664548635482788, "best_so_far": -0.21694417297840118}
+{"call": 1478, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.41691291332244873, "best_so_far": -0.21694417297840118}
+{"call": 1479, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.1379426717758179, "best_so_far": -0.21694417297840118}
+{"call": 1480, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4341614842414856, "best_so_far": -0.21694417297840118}
+{"call": 1481, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.7008000612258911, "best_so_far": -0.21694417297840118}
+{"call": 1482, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6567173600196838, "best_so_far": -0.21694417297840118}
+{"call": 1483, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5358221530914307, "best_so_far": -0.21694417297840118}
+{"call": 1484, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6359725594520569, "best_so_far": -0.21694417297840118}
+{"call": 1485, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)ns1", "score": -1.0107084512710571, "best_so_far": -0.21694417297840118}
+{"call": 1486, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6986842155456543, "best_so_far": -0.21694417297840118}
+{"call": 1487, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc2c1", "score": -0.4564058482646942, "best_so_far": -0.21694417297840118}
+{"call": 1488, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7677534222602844, "best_so_far": -0.21694417297840118}
+{"call": 1489, "smiles": "O=C(c1cnc2ccc(O)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5991029739379883, "best_so_far": -0.21694417297840118}
+{"call": 1490, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.5235238671302795, "best_so_far": -0.21694417297840118}
+{"call": 1491, "smiles": "O=C(c1ccc2[nH]c(=O)sc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5803380012512207, "best_so_far": -0.21694417297840118}
+{"call": 1492, "smiles": "Cc1cnc2c(C(=O)N3CCC(c4ccc(O)cc4)CC3)cccc2n1", "score": -0.47553783655166626, "best_so_far": -0.21694417297840118}
+{"call": 1493, "smiles": "Cc1ccc(C(=O)N2C[C@H](C)OC[C@@H]2c2ccc(F)cc2)cc1O", "score": -0.8345303535461426, "best_so_far": -0.21694417297840118}
+{"call": 1494, "smiles": "Cc1cc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1Cl", "score": -0.7472873330116272, "best_so_far": -0.21694417297840118}
+{"call": 1495, "smiles": "Cc1cc(C(=O)N2CC[NH+](C)C[C@@H]2c2ccc(F)cc2)ccc1O", "score": -0.8054589629173279, "best_so_far": -0.21694417297840118}
+{"call": 1496, "smiles": "Cc1cc(C(=O)N2CC[NH+](C)C[C@@H]2c2ccc(F)cc2)ccc1Cl", "score": -0.5329455733299255, "best_so_far": -0.21694417297840118}
+{"call": 1497, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.555084228515625, "best_so_far": -0.21694417297840118}
+{"call": 1498, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8871031403541565, "best_so_far": -0.21694417297840118}
+{"call": 1499, "smiles": "O=C(c1cc(O)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5660224556922913, "best_so_far": -0.21694417297840118}
+{"call": 1500, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(F)cccc4c3)CC2)cc1", "score": -0.6819116473197937, "best_so_far": -0.21694417297840118}
+{"call": 1501, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5268834829330444, "best_so_far": -0.21694417297840118}
+{"call": 1502, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39887723326683044, "best_so_far": -0.21694417297840118}
+{"call": 1503, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584674537181854, "best_so_far": -0.21694417297840118}
+{"call": 1504, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39407357573509216, "best_so_far": -0.21694417297840118}
+{"call": 1505, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39139431715011597, "best_so_far": -0.21694417297840118}
+{"call": 1506, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2909424602985382, "best_so_far": -0.21694417297840118}
+{"call": 1507, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940788507461548, "best_so_far": -0.21694417297840118}
+{"call": 1508, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5565043091773987, "best_so_far": -0.21694417297840118}
+{"call": 1509, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.6243192553520203, "best_so_far": -0.21694417297840118}
+{"call": 1510, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4556465148925781, "best_so_far": -0.21694417297840118}
+{"call": 1511, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8153619170188904, "best_so_far": -0.21694417297840118}
+{"call": 1512, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5342968702316284, "best_so_far": -0.21694417297840118}
+{"call": 1513, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5357410907745361, "best_so_far": -0.21694417297840118}
+{"call": 1514, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.6469064950942993, "best_so_far": -0.21694417297840118}
+{"call": 1515, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3918733298778534, "best_so_far": -0.21694417297840118}
+{"call": 1516, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608549177646637, "best_so_far": -0.21694417297840118}
+{"call": 1517, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40864717960357666, "best_so_far": -0.21694417297840118}
+{"call": 1518, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.495306134223938, "best_so_far": -0.21694417297840118}
+{"call": 1519, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8280222415924072, "best_so_far": -0.21694417297840118}
+{"call": 1520, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.44060468673706055, "best_so_far": -0.21694417297840118}
+{"call": 1521, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc2n1", "score": -0.4417282044887543, "best_so_far": -0.21694417297840118}
+{"call": 1522, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.7123246192932129, "best_so_far": -0.21694417297840118}
+{"call": 1523, "smiles": "[NH2+]c1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.3680289685726166, "best_so_far": -0.21694417297840118}
+{"call": 1524, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6931990385055542, "best_so_far": -0.21694417297840118}
+{"call": 1525, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6253600120544434, "best_so_far": -0.21694417297840118}
+{"call": 1526, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584645628929138, "best_so_far": -0.21694417297840118}
+{"call": 1527, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3750934898853302, "best_so_far": -0.21694417297840118}
+{"call": 1528, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45847731828689575, "best_so_far": -0.21694417297840118}
+{"call": 1529, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3315594494342804, "best_so_far": -0.21694417297840118}
+{"call": 1530, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5482071042060852, "best_so_far": -0.21694417297840118}
+{"call": 1531, "smiles": "O=C(c1ccc(O)c2cccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4899883568286896, "best_so_far": -0.21694417297840118}
+{"call": 1532, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.43925711512565613, "best_so_far": -0.21694417297840118}
+{"call": 1533, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5540993809700012, "best_so_far": -0.21694417297840118}
+{"call": 1534, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.460846483707428, "best_so_far": -0.21694417297840118}
+{"call": 1535, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5744152665138245, "best_so_far": -0.21694417297840118}
+{"call": 1536, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.580875813961029, "best_so_far": -0.21694417297840118}
+{"call": 1537, "smiles": "Cc1cncnc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8991994261741638, "best_so_far": -0.21694417297840118}
+{"call": 1538, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1133654117584229, "best_so_far": -0.21694417297840118}
+{"call": 1539, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.303315281867981, "best_so_far": -0.21694417297840118}
+{"call": 1540, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(Cl)c1", "score": -1.044323205947876, "best_so_far": -0.21694417297840118}
+{"call": 1541, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8312536478042603, "best_so_far": -0.21694417297840118}
+{"call": 1542, "smiles": "Cc1nc(C)c(C(=O)NCC2CCC3(CCCO3)CC2)s1", "score": -1.0725480318069458, "best_so_far": -0.21694417297840118}
+{"call": 1543, "smiles": "CC(O)(CNC(=O)Cc1cccc(O)c1)c1ccccc1", "score": -1.5934115648269653, "best_so_far": -0.21694417297840118}
+{"call": 1544, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)n[nH]1", "score": -1.0388908386230469, "best_so_far": -0.21694417297840118}
+{"call": 1545, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)N1CCOCC1", "score": -0.9661535024642944, "best_so_far": -0.21694417297840118}
+{"call": 1546, "smiles": "C[C@@H]1CN(C(=O)C(=O)Nc2ccc3c(c2)CCCC3)C[C@H](C)O1", "score": -1.0252609252929688, "best_so_far": -0.21694417297840118}
+{"call": 1547, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2628443241119385, "best_so_far": -0.21694417297840118}
+{"call": 1548, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(C)c1", "score": -1.2146984338760376, "best_so_far": -0.21694417297840118}
+{"call": 1549, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.209679365158081, "best_so_far": -0.21694417297840118}
+{"call": 1550, "smiles": "Cc1ccc(N2CCN(C(=O)COc3ccccc3)CC2)cc1", "score": -1.466262936592102, "best_so_far": -0.21694417297840118}
+{"call": 1551, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0098447799682617, "best_so_far": -0.21694417297840118}
+{"call": 1552, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.5312159061431885, "best_so_far": -0.21694417297840118}
+{"call": 1553, "smiles": "O=C(Nc1ccc(-c2cccs2)cc1)c1ccc2n[nH]cc2c1", "score": -1.0046355724334717, "best_so_far": -0.21694417297840118}
+{"call": 1554, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.9799063205718994, "best_so_far": -0.21694417297840118}
+{"call": 1555, "smiles": "Cc1ccc2oc(CNC(=O)c3ccc(N)cc3)nc2c1", "score": -1.2146375179290771, "best_so_far": -0.21694417297840118}
+{"call": 1556, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)C2=O)cc1", "score": -1.572206735610962, "best_so_far": -0.21694417297840118}
+{"call": 1557, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.1538301706314087, "best_so_far": -0.21694417297840118}
+{"call": 1558, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cc1", "score": -1.4404692649841309, "best_so_far": -0.21694417297840118}
+{"call": 1559, "smiles": "O=C(COc1ccc(Br)cc1)NC[C@H]1CCOC1", "score": -1.6223973035812378, "best_so_far": -0.21694417297840118}
+{"call": 1560, "smiles": "CC(C)(C)OC(=O)N1CCN(c2nc(Cl)ccc2Cl)CC1", "score": -0.7817497849464417, "best_so_far": -0.21694417297840118}
+{"call": 1561, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CC[C@@H]1c1ccc(Cl)cc1", "score": -1.0556654930114746, "best_so_far": -0.21694417297840118}
+{"call": 1562, "smiles": "[O-]c1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3682364225387573, "best_so_far": -0.21694417297840118}
+{"call": 1563, "smiles": "O=C(O)COC1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.615747332572937, "best_so_far": -0.21694417297840118}
+{"call": 1564, "smiles": "CC1(C)CN(C(=O)Nc2ccc(C(=O)[O-])cc2)CCO1", "score": -1.5683518648147583, "best_so_far": -0.21694417297840118}
+{"call": 1565, "smiles": "C[C@H]1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9890801906585693, "best_so_far": -0.21694417297840118}
+{"call": 1566, "smiles": "Clc1ccc(-c2noc(CN3CCN(C4CC4)CC3)n2)cc1", "score": -0.887626588344574, "best_so_far": -0.21694417297840118}
+{"call": 1567, "smiles": "C[C@H](CC(=O)NCc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.2254081964492798, "best_so_far": -0.21694417297840118}
+{"call": 1568, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.2746667861938477, "best_so_far": -0.21694417297840118}
+{"call": 1569, "smiles": "CC(C)(C)OC(=O)C(C)(C)N=C(O)Nc1ccc(I)cc1", "score": -1.3685529232025146, "best_so_far": -0.21694417297840118}
+{"call": 1570, "smiles": "CC(C)(C)n1ccc(C(=O)N[C@@H]2CC[NH+]3CCC[C@@H]3C2)n1", "score": -0.9733805060386658, "best_so_far": -0.21694417297840118}
+{"call": 1571, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(C(C)(C)C)cc1", "score": -0.949295699596405, "best_so_far": -0.21694417297840118}
+{"call": 1572, "smiles": "CC(C)(C)[C@H]1CC[NH2+]C[C@@H]1NC(=O)CCc1ccccc1", "score": -1.5018061399459839, "best_so_far": -0.21694417297840118}
+{"call": 1573, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -0.8890590071678162, "best_so_far": -0.21694417297840118}
+{"call": 1574, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9764899015426636, "best_so_far": -0.21694417297840118}
+{"call": 1575, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9634801149368286, "best_so_far": -0.21694417297840118}
+{"call": 1576, "smiles": "O=C(Cc1ccc(Br)cc1)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.315260648727417, "best_so_far": -0.21694417297840118}
+{"call": 1577, "smiles": "Nc1cc(Br)ccc1C(=O)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.843909502029419, "best_so_far": -0.21694417297840118}
+{"call": 1578, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.0349924564361572, "best_so_far": -0.21694417297840118}
+{"call": 1579, "smiles": "O=C([C@@H]1CC=CCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.3520222902297974, "best_so_far": -0.21694417297840118}
+{"call": 1580, "smiles": "CC1CCCC(N=C(O)C(=O)N2CCN(Cc3ccccc3)CC2)C1", "score": -1.1369129419326782, "best_so_far": -0.21694417297840118}
+{"call": 1581, "smiles": "CC(C)(O)CC(=O)NC[C@H]1CCCC[C@@H]1c1ccccc1", "score": -1.5500129461288452, "best_so_far": -0.21694417297840118}
+{"call": 1582, "smiles": "Cc1nc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)cs1", "score": -0.9503012299537659, "best_so_far": -0.21694417297840118}
+{"call": 1583, "smiles": "N#Cc1ccc(NC(=O)N2CCC[C@H]2c2ccccc2)cc1", "score": -1.3541334867477417, "best_so_far": -0.21694417297840118}
+{"call": 1584, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.002732753753662, "best_so_far": -0.21694417297840118}
+{"call": 1585, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.032100796699524, "best_so_far": -0.21694417297840118}
+{"call": 1586, "smiles": "Cc1ccc(-c2nsc(NC(=O)c3cc(C)on3)n2)cc1", "score": -0.9155177474021912, "best_so_far": -0.21694417297840118}
+{"call": 1587, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCO[C@H]1c1ccc(Cl)cc1", "score": -1.0344029664993286, "best_so_far": -0.21694417297840118}
+{"call": 1588, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.9391687512397766, "best_so_far": -0.21694417297840118}
+{"call": 1589, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "score": -0.9842749834060669, "best_so_far": -0.21694417297840118}
+{"call": 1590, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -1.0716917514801025, "best_so_far": -0.21694417297840118}
+{"call": 1591, "smiles": "N#Cc1ccc(NC(=O)c2ccc(N3CCCC3)cc2)cc1", "score": -1.2457119226455688, "best_so_far": -0.21694417297840118}
+{"call": 1592, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.1416330337524414, "best_so_far": -0.21694417297840118}
+{"call": 1593, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "score": -0.9871559143066406, "best_so_far": -0.21694417297840118}
+{"call": 1594, "smiles": "C[NH+]1CCN(C(=O)N[C@H]2CCC[NH+](C3CCCCCC3)C2)CC1", "score": -1.2638932466506958, "best_so_far": -0.21694417297840118}
+{"call": 1595, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)[C@@H]2CCOC2)CC1", "score": -1.3663676977157593, "best_so_far": -0.21694417297840118}
+{"call": 1596, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)[C@H]2CCCC[C@H]2[NH3+])C1", "score": -1.4843109846115112, "best_so_far": -0.21694417297840118}
+{"call": 1597, "smiles": "O=C(c1ccc2nnn(Cc3ccccc3)c2c1)N1CCCC1", "score": -0.9643948674201965, "best_so_far": -0.21694417297840118}
+{"call": 1598, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "score": -1.075587511062622, "best_so_far": -0.21694417297840118}
+{"call": 1599, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -0.993729829788208, "best_so_far": -0.21694417297840118}
+{"call": 1600, "smiles": "Cc1cc(I)ccc1CNC(=O)c1ccc2c(c1)OCO2", "score": -0.9585105180740356, "best_so_far": -0.21694417297840118}
+{"call": 1601, "smiles": "Cc1cc(Cl)ccc1C[NH+]1CCN(C(=O)C2CCCCC2)CC1", "score": -0.9357190132141113, "best_so_far": -0.21694417297840118}
+{"call": 1602, "smiles": "O=C(c1ccc(O)cc1Br)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.0528846979141235, "best_so_far": -0.21694417297840118}
+{"call": 1603, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c(F)c1", "score": -1.0031514167785645, "best_so_far": -0.21694417297840118}
+{"call": 1604, "smiles": "O=C(CC1CCCCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2891370058059692, "best_so_far": -0.21694417297840118}
+{"call": 1605, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.9132137894630432, "best_so_far": -0.21694417297840118}
+{"call": 1606, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1O", "score": -1.0763367414474487, "best_so_far": -0.21694417297840118}
+{"call": 1607, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -0.8976228833198547, "best_so_far": -0.21694417297840118}
+{"call": 1608, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)cn1", "score": -1.0706645250320435, "best_so_far": -0.21694417297840118}
+{"call": 1609, "smiles": "Cc1cc(NC(=O)c2scnc2-c2ccc(Cl)cc2)no1", "score": -0.9934095740318298, "best_so_far": -0.21694417297840118}
+{"call": 1610, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1C(=O)Nc1ccccc1F", "score": -0.7018588185310364, "best_so_far": -0.21694417297840118}
+{"call": 1611, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)s1", "score": -1.1084473133087158, "best_so_far": -0.21694417297840118}
+{"call": 1612, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8627028465270996, "best_so_far": -0.21694417297840118}
+{"call": 1613, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Br)cc2)no1", "score": -1.114016056060791, "best_so_far": -0.21694417297840118}
+{"call": 1614, "smiles": "O=C(Nc1ncccc1Cl)c1ccccc1-c1ccc(F)cc1", "score": -0.8074590563774109, "best_so_far": -0.21694417297840118}
+{"call": 1615, "smiles": "Cc1ccc(-c2cc(C(=O)Nc3ccn(C)n3)no2)cc1", "score": -1.1840296983718872, "best_so_far": -0.21694417297840118}
+{"call": 1616, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0930006504058838, "best_so_far": -0.21694417297840118}
+{"call": 1617, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(C(C)(C)C)cc1", "score": -1.093440055847168, "best_so_far": -0.21694417297840118}
+{"call": 1618, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Br)cc2P)cc1", "score": -0.964323878288269, "best_so_far": -0.21694417297840118}
+{"call": 1619, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Br)cc2F)cn1", "score": -0.7007260918617249, "best_so_far": -0.21694417297840118}
+{"call": 1620, "smiles": "CC(C)(C)n1ccc(C(=O)Nc2ccc3[nH]ncc3c2)n1", "score": -0.9799382090568542, "best_so_far": -0.21694417297840118}
+{"call": 1621, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Br)cc2)n1", "score": -0.9085109233856201, "best_so_far": -0.21694417297840118}
+{"call": 1622, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.034890055656433, "best_so_far": -0.21694417297840118}
+{"call": 1623, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cn1", "score": -1.115280270576477, "best_so_far": -0.21694417297840118}
+{"call": 1624, "smiles": "Cc1csc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)n1", "score": -0.9452963471412659, "best_so_far": -0.21694417297840118}
+{"call": 1625, "smiles": "C[C@H](NC(=O)c1ccc2c(c1)CCC2)c1cccc(Br)c1", "score": -1.0332469940185547, "best_so_far": -0.21694417297840118}
+{"call": 1626, "smiles": "C[C@@H](NC(=O)c1cc(F)c(F)cc1F)c1ccc(Br)cc1", "score": -0.49192309379577637, "best_so_far": -0.21694417297840118}
+{"call": 1627, "smiles": "C[C@H](NC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1", "score": -1.078041672706604, "best_so_far": -0.21694417297840118}
+{"call": 1628, "smiles": "C[C@H](NC(=O)c1ccc2c(c1)CCC2)c1ccc(Br)cc1", "score": -0.9293294548988342, "best_so_far": -0.21694417297840118}
+{"call": 1629, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9717905521392822, "best_so_far": -0.21694417297840118}
+{"call": 1630, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.906856119632721, "best_so_far": -0.21694417297840118}
+{"call": 1631, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9114654064178467, "best_so_far": -0.21694417297840118}
+{"call": 1632, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8745267391204834, "best_so_far": -0.21694417297840118}
+{"call": 1633, "smiles": "Cc1cc(F)c(Cl)cc1C(=O)N[C@H](C)c1ccc(F)cc1", "score": -0.6850486397743225, "best_so_far": -0.21694417297840118}
+{"call": 1634, "smiles": "C[C@@H](NC(=O)c1cc(F)c(F)cc1F)c1ccc(O)cc1", "score": -0.7737464308738708, "best_so_far": -0.21694417297840118}
+{"call": 1635, "smiles": "C[C@H](NC(=O)c1cc(F)cc(F)c1F)c1ccc(Br)cc1", "score": -0.5670365691184998, "best_so_far": -0.21694417297840118}
+{"call": 1636, "smiles": "Cc1cc(C(=O)N[C@H](C)c2ccc(Br)cc2)c(F)cc1F", "score": -0.5724620223045349, "best_so_far": -0.21694417297840118}
+{"call": 1637, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(C(C)(C)C)cc1", "score": -0.9506598114967346, "best_so_far": -0.21694417297840118}
+{"call": 1638, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2N)cc1", "score": -0.9997820258140564, "best_so_far": -0.21694417297840118}
+{"call": 1639, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2N)cc1", "score": -0.9274635314941406, "best_so_far": -0.21694417297840118}
+{"call": 1640, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1", "score": -0.7685366272926331, "best_so_far": -0.21694417297840118}
+{"call": 1641, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8208298683166504, "best_so_far": -0.21694417297840118}
+{"call": 1642, "smiles": "O=C(Nc1ccccc1Br)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8656782507896423, "best_so_far": -0.21694417297840118}
+{"call": 1643, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -0.9793283343315125, "best_so_far": -0.21694417297840118}
+{"call": 1644, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9492263793945312, "best_so_far": -0.21694417297840118}
+{"call": 1645, "smiles": "O=C(NC1CC(O)C1)c1ccccc1-c1ccc(O)cc1", "score": -1.3259201049804688, "best_so_far": -0.21694417297840118}
+{"call": 1646, "smiles": "C[NH+]1CCC(NC(=O)c2ccccc2-c2ccc(Br)cc2)CC1", "score": -0.9513146877288818, "best_so_far": -0.21694417297840118}
+{"call": 1647, "smiles": "O=C(Nc1ccccc1Cl)c1ccccc1-c1ccc(F)cc1", "score": -0.9182557463645935, "best_so_far": -0.21694417297840118}
+{"call": 1648, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccccc1-c1ccc(O)cc1", "score": -1.0501309633255005, "best_so_far": -0.21694417297840118}
+{"call": 1649, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8866447806358337, "best_so_far": -0.21694417297840118}
+{"call": 1650, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9773030877113342, "best_so_far": -0.21694417297840118}
+{"call": 1651, "smiles": "O=C(Nc1ncccc1Br)C1CCN(c2ccc(F)cc2)CC1", "score": -0.7474949955940247, "best_so_far": -0.21694417297840118}
+{"call": 1652, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9584575295448303, "best_so_far": -0.21694417297840118}
+{"call": 1653, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9975267052650452, "best_so_far": -0.21694417297840118}
+{"call": 1654, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3I)CC2)cc1", "score": -0.9133377075195312, "best_so_far": -0.21694417297840118}
+{"call": 1655, "smiles": "Cc1ncccc1C(=O)N[C@H]1CCCO[C@@H]1c1ccc(F)cc1", "score": -0.9795533418655396, "best_so_far": -0.21694417297840118}
+{"call": 1656, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9677988886833191, "best_so_far": -0.21694417297840118}
+{"call": 1657, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -1.0284878015518188, "best_so_far": -0.21694417297840118}
+{"call": 1658, "smiles": "O=C(N[C@H]1CCCN(c2cccc(Cl)c2)C1)c1ccccc1O", "score": -1.0038189888000488, "best_so_far": -0.21694417297840118}
+{"call": 1659, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)c1", "score": -0.9674673676490784, "best_so_far": -0.21694417297840118}
+{"call": 1660, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -0.894040048122406, "best_so_far": -0.21694417297840118}
+{"call": 1661, "smiles": "Nc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.2068760395050049, "best_so_far": -0.21694417297840118}
+{"call": 1662, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885589838027954, "best_so_far": -0.21694417297840118}
+{"call": 1663, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0823203325271606, "best_so_far": -0.21694417297840118}
+{"call": 1664, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.921110212802887, "best_so_far": -0.21694417297840118}
+{"call": 1665, "smiles": "Cc1ccc(CNC2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.299467921257019, "best_so_far": -0.21694417297840118}
+{"call": 1666, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1348720788955688, "best_so_far": -0.21694417297840118}
+{"call": 1667, "smiles": "CC(C)C(C)(C)C(=O)NCCOc1ccc(Br)cc1", "score": -1.4346152544021606, "best_so_far": -0.21694417297840118}
+{"call": 1668, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(F)ccc1O", "score": -1.1286921501159668, "best_so_far": -0.21694417297840118}
+{"call": 1669, "smiles": "Cc1cccc([C@H]2C[C@H](NC(=O)c3ccc(Br)nc3)C2)c1", "score": -1.0306316614151, "best_so_far": -0.21694417297840118}
+{"call": 1670, "smiles": "C[C@@H](CC(=O)NCc1ccc(F)c(Br)c1)c1ccccc1", "score": -1.1535403728485107, "best_so_far": -0.21694417297840118}
+{"call": 1671, "smiles": "CC(C)(C)[C@H](O)C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1", "score": -0.934856653213501, "best_so_far": -0.21694417297840118}
+{"call": 1672, "smiles": "CCCCC(=O)N[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1", "score": -1.3663002252578735, "best_so_far": -0.21694417297840118}
+{"call": 1673, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3786542415618896, "best_so_far": -0.21694417297840118}
+{"call": 1674, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)ccc1Cl", "score": -0.49209436774253845, "best_so_far": -0.21694417297840118}
+{"call": 1675, "smiles": "CCN1CCN(C(=O)c2cccc(N3CCN(C)CC3)c2)CC1", "score": -1.0378280878067017, "best_so_far": -0.21694417297840118}
+{"call": 1676, "smiles": "NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.1468628644943237, "best_so_far": -0.21694417297840118}
+{"call": 1677, "smiles": "O=C(NC1CCN(c2ccccc2O)CC1)c1ccc(Cl)cc1", "score": -1.0074294805526733, "best_so_far": -0.21694417297840118}
+{"call": 1678, "smiles": "Cc1ccc([C@H]2OCC[C@@H]2NC(=O)c2cc(C)on2)cc1", "score": -1.298037052154541, "best_so_far": -0.21694417297840118}
+{"call": 1679, "smiles": "C[C@@H]1CCCCCN1C(=O)c1ccc(C(=O)N2CCCCC2)cc1", "score": -1.1695977449417114, "best_so_far": -0.21694417297840118}
+{"call": 1680, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1", "score": -1.1632087230682373, "best_so_far": -0.21694417297840118}
+{"call": 1681, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(C)cc3)CC2)CC1", "score": -1.0656362771987915, "best_so_far": -0.21694417297840118}
+{"call": 1682, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)C(C)(C)CC(=O)[O-])cc2)CC1", "score": -1.3348979949951172, "best_so_far": -0.21694417297840118}
+{"call": 1683, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -1.151676893234253, "best_so_far": -0.21694417297840118}
+{"call": 1684, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3cnn(C)c3)n2)cc1", "score": -1.1568657159805298, "best_so_far": -0.21694417297840118}
+{"call": 1685, "smiles": "Cc1ccc(F)cc1NC(=O)C(=O)Nc1cnn(C)c1", "score": -1.1520814895629883, "best_so_far": -0.21694417297840118}
+{"call": 1686, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.5718973875045776, "best_so_far": -0.21694417297840118}
+{"call": 1687, "smiles": "[NH3+][C@H](CC(=O)NCC1CCOCC1)Cc1ccc(Br)cc1", "score": -1.4551365375518799, "best_so_far": -0.21694417297840118}
+{"call": 1688, "smiles": "O=C(Cc1ccc(Cl)cc1)NCc1cn2ccccc2[nH+]1", "score": -1.3478108644485474, "best_so_far": -0.21694417297840118}
+{"call": 1689, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9386247992515564, "best_so_far": -0.21694417297840118}
+{"call": 1690, "smiles": "CC(=O)NC[C@@H]1CCCN(c2nc3ccc(C)cc3s2)C1", "score": -0.8723049759864807, "best_so_far": -0.21694417297840118}
+{"call": 1691, "smiles": "Cn1cc(CC(=O)N[C@H]2CCC[C@@H]2c2ccccc2)cn1", "score": -1.3824223279953003, "best_so_far": -0.21694417297840118}
+{"call": 1692, "smiles": "CCC(C)(C)CNC(=O)[C@H]1CCCN([C@H]2CCCCC2=O)C1", "score": -1.270830512046814, "best_so_far": -0.21694417297840118}
+{"call": 1693, "smiles": "COc1cccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)c1", "score": -1.1102972030639648, "best_so_far": -0.21694417297840118}
+{"call": 1694, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1625880002975464, "best_so_far": -0.21694417297840118}
+{"call": 1695, "smiles": "CCOc1ccc(NC(=O)c2ccc(Br)o2)cc1", "score": -1.5745748281478882, "best_so_far": -0.21694417297840118}
+{"call": 1696, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1", "score": -1.0281387567520142, "best_so_far": -0.21694417297840118}
+{"call": 1697, "smiles": "Cc1nn(C)cc1C(=O)NC1CC(c2ccc(F)cc2)C1", "score": -0.8516888618469238, "best_so_far": -0.21694417297840118}
+{"call": 1698, "smiles": "O=C(Cc1nc2ccccc2o1)NCc1ccc(F)cc1", "score": -1.307985782623291, "best_so_far": -0.21694417297840118}
+{"call": 1699, "smiles": "Cc1ccc(C(=O)NC[C@H](O)c2ccc(Br)cc2)c(F)c1", "score": -0.9733793139457703, "best_so_far": -0.21694417297840118}
+{"call": 1700, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5861064195632935, "best_so_far": -0.21694417297840118}
+{"call": 1701, "smiles": "CC(O)(CCC1CCCC1)C(=O)NCc1ccc(F)cc1", "score": -1.5493102073669434, "best_so_far": -0.21694417297840118}
+{"call": 1702, "smiles": "Cc1cc(Cl)ccc1C(=O)NC[C@@H]1CCS(=O)(=O)C1", "score": -1.2847727537155151, "best_so_far": -0.21694417297840118}
+{"call": 1703, "smiles": "C[NH+]1CCC(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)CC1", "score": -1.2432054281234741, "best_so_far": -0.21694417297840118}
+{"call": 1704, "smiles": "C[NH+]1CCC(C(=O)NC[C@@H]2CCC3(CCCCC3)O2)CC1", "score": -1.559648871421814, "best_so_far": -0.21694417297840118}
+{"call": 1705, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0170915126800537, "best_so_far": -0.21694417297840118}
+{"call": 1706, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cn1", "score": -1.3162106275558472, "best_so_far": -0.21694417297840118}
+{"call": 1707, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.0492961406707764, "best_so_far": -0.21694417297840118}
+{"call": 1708, "smiles": "Cc1cccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c1N", "score": -1.1213334798812866, "best_so_far": -0.21694417297840118}
+{"call": 1709, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8300228714942932, "best_so_far": -0.21694417297840118}
+{"call": 1710, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -1.1503288745880127, "best_so_far": -0.21694417297840118}
+{"call": 1711, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCO[C@@H](CC(F)(F)F)C1", "score": -0.9999914765357971, "best_so_far": -0.21694417297840118}
+{"call": 1712, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898402094841003, "best_so_far": -0.21694417297840118}
+{"call": 1713, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0706613063812256, "best_so_far": -0.21694417297840118}
+{"call": 1714, "smiles": "O=C(N1CCOC[C@@H]1c1ccccc1)C1(c2ccccc2)CC1", "score": -1.4054123163223267, "best_so_far": -0.21694417297840118}
+{"call": 1715, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(F)c1", "score": -1.0369588136672974, "best_so_far": -0.21694417297840118}
+{"call": 1716, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -1.1846742630004883, "best_so_far": -0.21694417297840118}
+{"call": 1717, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(Cl)cc1F", "score": -0.8326184749603271, "best_so_far": -0.21694417297840118}
+{"call": 1718, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0753505229949951, "best_so_far": -0.21694417297840118}
+{"call": 1719, "smiles": "O=C(Nc1ccc(-c2ccccc2)nc1)c1ccc(Cl)cc1Cl", "score": -0.8139010667800903, "best_so_far": -0.21694417297840118}
+{"call": 1720, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.1390817165374756, "best_so_far": -0.21694417297840118}
+{"call": 1721, "smiles": "Cc1cccc(N2CC[C@@H](C(=O)Nc3nnc(C)s3)C2)c1", "score": -0.8452406525611877, "best_so_far": -0.21694417297840118}
+{"call": 1722, "smiles": "Cc1cc(CNC(=O)c2ccc3cn[nH]c3c2)ccc1Br", "score": -0.8708961606025696, "best_so_far": -0.21694417297840118}
+{"call": 1723, "smiles": "Cc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1", "score": -1.288512110710144, "best_so_far": -0.21694417297840118}
+{"call": 1724, "smiles": "Cc1cc(C(=O)NC[C@H](O)Cc2ccccc2)ccc1N", "score": -1.428001046180725, "best_so_far": -0.21694417297840118}
+{"call": 1725, "smiles": "Cc1ccc(COc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.2833260297775269, "best_so_far": -0.21694417297840118}
+{"call": 1726, "smiles": "Cc1ccc(NC(=O)c2cccc(-c3ccccc3)c2)c(F)c1", "score": -1.0953623056411743, "best_so_far": -0.21694417297840118}
+{"call": 1727, "smiles": "Cc1cccc(NC(=O)c2ccccc2O)c1", "score": -1.6399520635604858, "best_so_far": -0.21694417297840118}
+{"call": 1728, "smiles": "CN1CCN(C(=O)c2ccc(CN3CCCC3=O)cc2)CC1", "score": -1.2038034200668335, "best_so_far": -0.21694417297840118}
+{"call": 1729, "smiles": "O=C(c1ccc2ccc(O)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.687985897064209, "best_so_far": -0.21694417297840118}
+{"call": 1730, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6172281503677368, "best_so_far": -0.21694417297840118}
+{"call": 1731, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8973953723907471, "best_so_far": -0.21694417297840118}
+{"call": 1732, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.473501056432724, "best_so_far": -0.21694417297840118}
+{"call": 1733, "smiles": "Nc1ccc(C(=O)N[C@H]2CCCC[C@H](c3ccccc3)C2)cc1", "score": -1.2530564069747925, "best_so_far": -0.21694417297840118}
+{"call": 1734, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8906528353691101, "best_so_far": -0.21694417297840118}
+{"call": 1735, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1238696575164795, "best_so_far": -0.21694417297840118}
+{"call": 1736, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1Cl", "score": -0.9087968468666077, "best_so_far": -0.21694417297840118}
+{"call": 1737, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.1724196672439575, "best_so_far": -0.21694417297840118}
+{"call": 1738, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7286170125007629, "best_so_far": -0.21694417297840118}
+{"call": 1739, "smiles": "C[NH+]1CCC(NC(=O)C2CCN(c3cccc(Cl)c3)CC2)CC1", "score": -0.9917868375778198, "best_so_far": -0.21694417297840118}
+{"call": 1740, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9649332761764526, "best_so_far": -0.21694417297840118}
+{"call": 1741, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C[C@@H]2C)cn1", "score": -0.9970273375511169, "best_so_far": -0.21694417297840118}
+{"call": 1742, "smiles": "Cc1ccc(NC(=O)c2sc(-c3ccccc3)nc2C)c(C)c1", "score": -0.7393473982810974, "best_so_far": -0.21694417297840118}
+{"call": 1743, "smiles": "O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccccc1Cl", "score": -1.09613835811615, "best_so_far": -0.21694417297840118}
+{"call": 1744, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0399761199951172, "best_so_far": -0.21694417297840118}
+{"call": 1745, "smiles": "Cc1cccc(N2CCC(NC(=O)[C@H]3CCCC[NH+]3C)CC2)c1", "score": -1.0684289932250977, "best_so_far": -0.21694417297840118}
+{"call": 1746, "smiles": "Cc1cccc(N2CCC(C(=O)Nc3ccccc3C)CC2)n1", "score": -0.977218508720398, "best_so_far": -0.21694417297840118}
+{"call": 1747, "smiles": "Cc1cccc([C@H]2OCC[C@H]2NC(=O)[C@H]2CCC2(C)C)c1", "score": -1.3365998268127441, "best_so_far": -0.21694417297840118}
+{"call": 1748, "smiles": "Cc1cccc(N2CC[C@H](NC(=O)c3ccc(C)s3)C2)c1", "score": -1.1105586290359497, "best_so_far": -0.21694417297840118}
+{"call": 1749, "smiles": "Cc1ccc(C2CC(NC(=O)c3cn(C)nc3C)C2)cc1", "score": -0.9243070483207703, "best_so_far": -0.21694417297840118}
+{"call": 1750, "smiles": "Nc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cn1", "score": -1.030326008796692, "best_so_far": -0.21694417297840118}
+{"call": 1751, "smiles": "Cc1nn(C)cc1C(=O)NC1CC(c2ccc(F)cc2)C1", "score": -0.9428531527519226, "best_so_far": -0.21694417297840118}
+{"call": 1752, "smiles": "Cc1cncc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)c1", "score": -1.1317238807678223, "best_so_far": -0.21694417297840118}
+{"call": 1753, "smiles": "Cc1ccc(CCNC(=O)c2ccc(Cl)nc2C)cc1C", "score": -0.7713094353675842, "best_so_far": -0.21694417297840118}
+{"call": 1754, "smiles": "CC(=O)c1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1", "score": -1.2262775897979736, "best_so_far": -0.21694417297840118}
+{"call": 1755, "smiles": "Cc1ccc(C(=O)CNC(=O)c2ccccc2)cc1C", "score": -1.4138442277908325, "best_so_far": -0.21694417297840118}
+{"call": 1756, "smiles": "Cc1cc(CNC(=O)c2cccc3[nH]ncc23)ccc1Br", "score": -0.8229686617851257, "best_so_far": -0.21694417297840118}
+{"call": 1757, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2796704769134521, "best_so_far": -0.21694417297840118}
+{"call": 1758, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)o1", "score": -1.0261505842208862, "best_so_far": -0.21694417297840118}
+{"call": 1759, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3790521621704102, "best_so_far": -0.21694417297840118}
+{"call": 1760, "smiles": "Nc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3023263216018677, "best_so_far": -0.21694417297840118}
+{"call": 1761, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.502819299697876, "best_so_far": -0.21694417297840118}
+{"call": 1762, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8867447376251221, "best_so_far": -0.21694417297840118}
+{"call": 1763, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5861098170280457, "best_so_far": -0.21694417297840118}
+{"call": 1764, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)nc2ccccc12", "score": -0.5745909810066223, "best_so_far": -0.21694417297840118}
+{"call": 1765, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.47682175040245056, "best_so_far": -0.21694417297840118}
+{"call": 1766, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8260056972503662, "best_so_far": -0.21694417297840118}
+{"call": 1767, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.4570960998535156, "best_so_far": -0.21694417297840118}
+{"call": 1768, "smiles": "O=C(c1cccc2cc(F)ccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5521153211593628, "best_so_far": -0.21694417297840118}
+{"call": 1769, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6178433895111084, "best_so_far": -0.21694417297840118}
+{"call": 1770, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.4879864752292633, "best_so_far": -0.21694417297840118}
+{"call": 1771, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3177679777145386, "best_so_far": -0.21694417297840118}
+{"call": 1772, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5311510562896729, "best_so_far": -0.21694417297840118}
+{"call": 1773, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.047200083732605, "best_so_far": -0.21694417297840118}
+{"call": 1774, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0557823181152344, "best_so_far": -0.21694417297840118}
+{"call": 1775, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9894267916679382, "best_so_far": -0.21694417297840118}
+{"call": 1776, "smiles": "O=C(Nc1ccccc1I)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8632087707519531, "best_so_far": -0.21694417297840118}
+{"call": 1777, "smiles": "Cc1cc(F)ccc1NC(=O)c1cnn(-c2ccccc2)c1C", "score": -0.7844152450561523, "best_so_far": -0.21694417297840118}
+{"call": 1778, "smiles": "Cc1cc(F)ccc1NC(=O)c1cc(-c2ccccc2)nn1C", "score": -0.7880833148956299, "best_so_far": -0.21694417297840118}
+{"call": 1779, "smiles": "Cc1ccc(NC(=O)c2cc(-c3ccccc3)nn2C)c(C)c1", "score": -0.855487585067749, "best_so_far": -0.21694417297840118}
+{"call": 1780, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@H]2c2ccccc2)c(Br)c1", "score": -1.0507891178131104, "best_so_far": -0.21694417297840118}
+{"call": 1781, "smiles": "Cc1cc(CNC(=O)c2ccc3[nH]ccc3c2)ccc1Cl", "score": -0.9618134498596191, "best_so_far": -0.21694417297840118}
+{"call": 1782, "smiles": "Cc1cc(CNC(=O)c2ccc3[nH]ncc3c2)ccc1Br", "score": -0.871651291847229, "best_so_far": -0.21694417297840118}
+{"call": 1783, "smiles": "Cc1ccc(CNC(=O)c2ccc3n[nH]nc3c2)cc1C", "score": -0.8659946918487549, "best_so_far": -0.21694417297840118}
+{"call": 1784, "smiles": "Cc1cc(CNC(=O)c2ccc3sccc3c2)ccc1Br", "score": -0.9825522899627686, "best_so_far": -0.21694417297840118}
+{"call": 1785, "smiles": "Cc1cc(CNC(=O)c2ccc3nn[nH]c3c2)ccc1F", "score": -0.8337328433990479, "best_so_far": -0.21694417297840118}
+{"call": 1786, "smiles": "Cc1cc(CNC(=O)c2ccc3[nH]ncc3c2)ccc1I", "score": -0.8264862298965454, "best_so_far": -0.21694417297840118}
+{"call": 1787, "smiles": "Cc1cc(CCNC(=O)c2ccc(O)cc2C)ccc1Br", "score": -0.93524169921875, "best_so_far": -0.21694417297840118}
+{"call": 1788, "smiles": "Cc1ccc(CCNC(=O)c2ccc(Cl)cc2Cl)cc1C", "score": -0.7985773682594299, "best_so_far": -0.21694417297840118}
+{"call": 1789, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccccc1)c1ccc(F)cc1O", "score": -1.1420303583145142, "best_so_far": -0.21694417297840118}
+{"call": 1790, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.9816184043884277, "best_so_far": -0.21694417297840118}
+{"call": 1791, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9595082998275757, "best_so_far": -0.21694417297840118}
+{"call": 1792, "smiles": "O=C(NC1CCC(c2ccccc2)CC1)c1ccc(O)cc1F", "score": -1.0489840507507324, "best_so_far": -0.21694417297840118}
+{"call": 1793, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.0864506959915161, "best_so_far": -0.21694417297840118}
+{"call": 1794, "smiles": "O=C(Cc1ccc(I)cc1)Nc1ccc(C2CCC2)cc1", "score": -1.359503984451294, "best_so_far": -0.21694417297840118}
+{"call": 1795, "smiles": "Clc1ccc(CNc2ccccc2)cc1", "score": -1.7735923528671265, "best_so_far": -0.21694417297840118}
+{"call": 1796, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0569050312042236, "best_so_far": -0.21694417297840118}
+{"call": 1797, "smiles": "c1ccc(-c2noc(CNCc3cccs3)n2)cc1", "score": -1.6142222881317139, "best_so_far": -0.21694417297840118}
+{"call": 1798, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.108506441116333, "best_so_far": -0.21694417297840118}
+{"call": 1799, "smiles": "COc1ccc(NC(=O)C[NH+]2CCc3ccc(Cl)cc3C2)cc1", "score": -1.0441094636917114, "best_so_far": -0.21694417297840118}
+{"call": 1800, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547338128089905, "best_so_far": -0.21694417297840118}
+{"call": 1801, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "score": -0.6742565035820007, "best_so_far": -0.21694417297840118}
+{"call": 1802, "smiles": "Oc1ccc(COc2ccc(-c3ccc(O)cc3)cc2)cc1", "score": -1.4921340942382812, "best_so_far": -0.21694417297840118}
+{"call": 1803, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8713684678077698, "best_so_far": -0.21694417297840118}
+{"call": 1804, "smiles": "COc1ccc(C[NH+]2CC[C@@H]3[C@@H](c4ccccc4)C[C@@H]32)cc1", "score": -1.2042701244354248, "best_so_far": -0.21694417297840118}
+{"call": 1805, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3O)CC2)cc1", "score": -1.1980252265930176, "best_so_far": -0.21694417297840118}
+{"call": 1806, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9533448815345764, "best_so_far": -0.21694417297840118}
+{"call": 1807, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.0659382343292236, "best_so_far": -0.21694417297840118}
+{"call": 1808, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@@H](c2ccccc2)C1", "score": -1.043256402015686, "best_so_far": -0.21694417297840118}
+{"call": 1809, "smiles": "Cc1ccc(NCc2ccc(N3CCOCC3)cc2)cc1Cl", "score": -1.1939202547073364, "best_so_far": -0.21694417297840118}
+{"call": 1810, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9841881990432739, "best_so_far": -0.21694417297840118}
+{"call": 1811, "smiles": "Cc1cccc(N2CCN(C(=O)Cc3cc(F)cc(F)c3)CC2)c1", "score": -0.9032998085021973, "best_so_far": -0.21694417297840118}
+{"call": 1812, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(N)c1", "score": -1.1683603525161743, "best_so_far": -0.21694417297840118}
+{"call": 1813, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "score": -1.0645043849945068, "best_so_far": -0.21694417297840118}
+{"call": 1814, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.3060811758041382, "best_so_far": -0.21694417297840118}
+{"call": 1815, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0750834941864014, "best_so_far": -0.21694417297840118}
+{"call": 1816, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1563338041305542, "best_so_far": -0.21694417297840118}
+{"call": 1817, "smiles": "CC[C@H](C)C(=O)NCC1(c2ccc(F)cc2)CCCCC1", "score": -1.5250115394592285, "best_so_far": -0.21694417297840118}
+{"call": 1818, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1", "score": -0.977604866027832, "best_so_far": -0.21694417297840118}
+{"call": 1819, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)cc1", "score": -1.1790167093276978, "best_so_far": -0.21694417297840118}
+{"call": 1820, "smiles": "C[C@@H]1CN(c2ccc(OCc3ccccc3)cn2)C[C@@H](C)O1", "score": -1.4788446426391602, "best_so_far": -0.21694417297840118}
+{"call": 1821, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(N)cc3)CC2)c2ccccc2n1", "score": -0.5530402064323425, "best_so_far": -0.21694417297840118}
+{"call": 1822, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -1.096064805984497, "best_so_far": -0.21694417297840118}
+{"call": 1823, "smiles": "Cc1nc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)c(C)o1", "score": -0.9089252948760986, "best_so_far": -0.21694417297840118}
+{"call": 1824, "smiles": "Cc1ccccc1NC(=O)C[NH+]1CCN(c2ccccc2)CC1", "score": -1.418010950088501, "best_so_far": -0.21694417297840118}
+{"call": 1825, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9954890608787537, "best_so_far": -0.21694417297840118}
+{"call": 1826, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.44685816764831543, "best_so_far": -0.21694417297840118}
+{"call": 1827, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.2832509279251099, "best_so_far": -0.21694417297840118}
+{"call": 1828, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9322654604911804, "best_so_far": -0.21694417297840118}
+{"call": 1829, "smiles": "Cc1ccc(N2CCC(NC(=O)N3CCC[NH2+]CC3)CC2)cc1", "score": -1.2818008661270142, "best_so_far": -0.21694417297840118}
+{"call": 1830, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9749897718429565, "best_so_far": -0.21694417297840118}
+{"call": 1831, "smiles": "CC(C)Cc1ccc(C(=O)N[C@H]2CC(=O)N(C)C2)cc1", "score": -1.2934658527374268, "best_so_far": -0.21694417297840118}
+{"call": 1832, "smiles": "CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.4983066320419312, "best_so_far": -0.21694417297840118}
+{"call": 1833, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)nc1", "score": -1.2582204341888428, "best_so_far": -0.21694417297840118}
+{"call": 1834, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.3752191066741943, "best_so_far": -0.21694417297840118}
+{"call": 1835, "smiles": "O=C(NC1CCCCCC1)c1cccc(-c2ccc(O)cc2)c1", "score": -1.340165615081787, "best_so_far": -0.21694417297840118}
+{"call": 1836, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(C)cc2)cc1", "score": -1.5261610746383667, "best_so_far": -0.21694417297840118}
+{"call": 1837, "smiles": "O=C(c1cc(F)ccc1F)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.9921252727508545, "best_so_far": -0.21694417297840118}
+{"call": 1838, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC([NH+]2CCCCC2)CC1", "score": -0.7469090223312378, "best_so_far": -0.21694417297840118}
+{"call": 1839, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.1421769857406616, "best_so_far": -0.21694417297840118}
+{"call": 1840, "smiles": "C[NH+]1CCC[C@@H](C(=O)N2CCC(Oc3ccccc3Cl)CC2)C1", "score": -1.026229977607727, "best_so_far": -0.21694417297840118}
+{"call": 1841, "smiles": "O=C(CCc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1", "score": -1.1027528047561646, "best_so_far": -0.21694417297840118}
+{"call": 1842, "smiles": "Cc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)nc2ccccc12", "score": -0.6555589437484741, "best_so_far": -0.21694417297840118}
+{"call": 1843, "smiles": "O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc(F)c2)CC1", "score": -0.9626310467720032, "best_so_far": -0.21694417297840118}
+{"call": 1844, "smiles": "Cc1ccc(N2CCN(C(=O)C(O)=NCc3ccccc3)CC2)cc1", "score": -1.1675078868865967, "best_so_far": -0.21694417297840118}
+{"call": 1845, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCC[C@@H](O)C1", "score": -1.1385390758514404, "best_so_far": -0.21694417297840118}
+{"call": 1846, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1117764711380005, "best_so_far": -0.21694417297840118}
+{"call": 1847, "smiles": "Cc1ccc(NC(=O)c2ccc(CC(F)(F)F)cc2)nc1", "score": -1.1192891597747803, "best_so_far": -0.21694417297840118}
+{"call": 1848, "smiles": "CCc1ccc([C@@H]2CCCN2C(=O)NCCCO)cc1", "score": -1.5459496974945068, "best_so_far": -0.21694417297840118}
+{"call": 1849, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.2780795097351074, "best_so_far": -0.21694417297840118}
+{"call": 1850, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1", "score": -1.1834471225738525, "best_so_far": -0.21694417297840118}
+{"call": 1851, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8960892558097839, "best_so_far": -0.21694417297840118}
+{"call": 1852, "smiles": "C[C@H]1CCCCN(C(=O)N[C@H]2CCCN(c3ccccc3)C2)C1", "score": -1.263683557510376, "best_so_far": -0.21694417297840118}
+{"call": 1853, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.5003492832183838, "best_so_far": -0.21694417297840118}
+{"call": 1854, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0513521432876587, "best_so_far": -0.21694417297840118}
+{"call": 1855, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)o1", "score": -1.022657871246338, "best_so_far": -0.21694417297840118}
+{"call": 1856, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1602638959884644, "best_so_far": -0.21694417297840118}
+{"call": 1857, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1538865566253662, "best_so_far": -0.21694417297840118}
+{"call": 1858, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(C)cc3)CC2)cc1", "score": -1.1344183683395386, "best_so_far": -0.21694417297840118}
+{"call": 1859, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1", "score": -1.0816494226455688, "best_so_far": -0.21694417297840118}
+{"call": 1860, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4441291093826294, "best_so_far": -0.21694417297840118}
+{"call": 1861, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8735703229904175, "best_so_far": -0.21694417297840118}
+{"call": 1862, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)cc1", "score": -0.795530378818512, "best_so_far": -0.21694417297840118}
+{"call": 1863, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8715963363647461, "best_so_far": -0.21694417297840118}
+{"call": 1864, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8060926198959351, "best_so_far": -0.21694417297840118}
+{"call": 1865, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8713327646255493, "best_so_far": -0.21694417297840118}
+{"call": 1866, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9714356660842896, "best_so_far": -0.21694417297840118}
+{"call": 1867, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCCCC3)C2)c(Br)c1", "score": -0.8898149728775024, "best_so_far": -0.21694417297840118}
+{"call": 1868, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.8683527112007141, "best_so_far": -0.21694417297840118}
+{"call": 1869, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.1702070236206055, "best_so_far": -0.21694417297840118}
+{"call": 1870, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2F)CC1", "score": -0.9724608063697815, "best_so_far": -0.21694417297840118}
+{"call": 1871, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0591226816177368, "best_so_far": -0.21694417297840118}
+{"call": 1872, "smiles": "O=C(NC1CCN(c2ccccc2Br)CC1)c1ccc(F)cc1", "score": -0.9760357141494751, "best_so_far": -0.21694417297840118}
+{"call": 1873, "smiles": "O=C(O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9618198871612549, "best_so_far": -0.21694417297840118}
+{"call": 1874, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2cc(Br)co2)CC1", "score": -1.1205459833145142, "best_so_far": -0.21694417297840118}
+{"call": 1875, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2cc(F)cs2)CC1", "score": -1.0741050243377686, "best_so_far": -0.21694417297840118}
+{"call": 1876, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cn3)CC2)cc1", "score": -1.0148264169692993, "best_so_far": -0.21694417297840118}
+{"call": 1877, "smiles": "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.679141104221344, "best_so_far": -0.21694417297840118}
+{"call": 1878, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2cc(F)cc(Cl)c2)CC1", "score": -0.788516104221344, "best_so_far": -0.21694417297840118}
+{"call": 1879, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7312963008880615, "best_so_far": -0.21694417297840118}
+{"call": 1880, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.35413432121276855, "best_so_far": -0.21694417297840118}
+{"call": 1881, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)cc2)cc1", "score": -1.1460076570510864, "best_so_far": -0.21694417297840118}
+{"call": 1882, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.201797604560852, "best_so_far": -0.21694417297840118}
+{"call": 1883, "smiles": "C[NH+]1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1", "score": -1.334411382675171, "best_so_far": -0.21694417297840118}
+{"call": 1884, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8956012725830078, "best_so_far": -0.21694417297840118}
+{"call": 1885, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(OC2CCCCC2)CC1", "score": -0.8497911095619202, "best_so_far": -0.21694417297840118}
+{"call": 1886, "smiles": "Cc1ccc(F)c(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)c1", "score": -0.9995585083961487, "best_so_far": -0.21694417297840118}
+{"call": 1887, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCC(c2cccc(O)c2)CC1", "score": -1.1874159574508667, "best_so_far": -0.21694417297840118}
+{"call": 1888, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)c(F)c1", "score": -0.9925951361656189, "best_so_far": -0.21694417297840118}
+{"call": 1889, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.5372506976127625, "best_so_far": -0.21694417297840118}
+{"call": 1890, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.7841346263885498, "best_so_far": -0.21694417297840118}
+{"call": 1891, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3581390678882599, "best_so_far": -0.21694417297840118}
+{"call": 1892, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc(C)c1N", "score": -0.547471821308136, "best_so_far": -0.21694417297840118}
+{"call": 1893, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.444979190826416, "best_so_far": -0.21694417297840118}
+{"call": 1894, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.533568263053894, "best_so_far": -0.21694417297840118}
+{"call": 1895, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44084325432777405, "best_so_far": -0.21694417297840118}
+{"call": 1896, "smiles": "Nc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.37183821201324463, "best_so_far": -0.21694417297840118}
+{"call": 1897, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.8254576325416565, "best_so_far": -0.21694417297840118}
+{"call": 1898, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.6558424234390259, "best_so_far": -0.21694417297840118}
+{"call": 1899, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.8153669834136963, "best_so_far": -0.21694417297840118}
+{"call": 1900, "smiles": "Cc1ccc(CC(=O)N2CCN(c3cccc(F)c3)CC2)cc1F", "score": -0.7861029505729675, "best_so_far": -0.21694417297840118}
+{"call": 1901, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7281690835952759, "best_so_far": -0.21694417297840118}
+{"call": 1902, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6591194272041321, "best_so_far": -0.21694417297840118}
+{"call": 1903, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(Br)c(F)c2)CC1", "score": -0.6409929990768433, "best_so_far": -0.21694417297840118}
+{"call": 1904, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)c(Br)c2)CC1", "score": -0.6359302997589111, "best_so_far": -0.21694417297840118}
+{"call": 1905, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)cc1C", "score": -0.8530835509300232, "best_so_far": -0.21694417297840118}
+{"call": 1906, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6578659415245056, "best_so_far": -0.21694417297840118}
+{"call": 1907, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7030641436576843, "best_so_far": -0.21694417297840118}
+{"call": 1908, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)cc1C", "score": -0.9252290725708008, "best_so_far": -0.21694417297840118}
+{"call": 1909, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1", "score": -0.830676794052124, "best_so_far": -0.21694417297840118}
+{"call": 1910, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8992061018943787, "best_so_far": -0.21694417297840118}
+{"call": 1911, "smiles": "O=C(Cc1ccc([O-])cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.8297126889228821, "best_so_far": -0.21694417297840118}
+{"call": 1912, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6552768349647522, "best_so_far": -0.21694417297840118}
+{"call": 1913, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339465022087097, "best_so_far": -0.21694417297840118}
+{"call": 1914, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.595758855342865, "best_so_far": -0.21694417297840118}
+{"call": 1915, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.735237181186676, "best_so_far": -0.21694417297840118}
+{"call": 1916, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.7826428413391113, "best_so_far": -0.21694417297840118}
+{"call": 1917, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)c(Cl)c1", "score": -0.9165667295455933, "best_so_far": -0.21694417297840118}
+{"call": 1918, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCC(OC2CCCCC2)CC1", "score": -1.0113482475280762, "best_so_far": -0.21694417297840118}
+{"call": 1919, "smiles": "O=C(c1ccc(F)cc1O)N1CCC(C[NH+]2CCCCC2)CC1", "score": -1.0394374132156372, "best_so_far": -0.21694417297840118}
+{"call": 1920, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(OC2CCCCC2)CC1", "score": -0.9907007813453674, "best_so_far": -0.21694417297840118}
+{"call": 1921, "smiles": "Cc1cccc(N2CC[C@@H](NC(=O)[C@@H]3CCC3(C)C)C2)c1", "score": -1.1354860067367554, "best_so_far": -0.21694417297840118}
+{"call": 1922, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(O)cc1", "score": -1.1275612115859985, "best_so_far": -0.21694417297840118}
+{"call": 1923, "smiles": "c1ccc(-c2nc(C[NH+]3CCCC[C@H]3c3ccccc3)n[nH]2)cc1", "score": -1.137223482131958, "best_so_far": -0.21694417297840118}
+{"call": 1924, "smiles": "CN1CC[NH+](Cc2ccc(Oc3ccc(Cl)cn3)cc2)CC1", "score": -1.2473043203353882, "best_so_far": -0.21694417297840118}
+{"call": 1925, "smiles": "Cc1nn(C)cc1NC(=O)N1CCO[C@@H](c2ccccc2Br)C1", "score": -0.8933859467506409, "best_so_far": -0.21694417297840118}
+{"call": 1926, "smiles": "O=C(NCc1ccc(O)cc1)N1CCOC2(CCCC2)C1", "score": -1.5830211639404297, "best_so_far": -0.21694417297840118}
+{"call": 1927, "smiles": "CC(C)(O)C(=O)NC[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -1.391894817352295, "best_so_far": -0.21694417297840118}
+{"call": 1928, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.0627838373184204, "best_so_far": -0.21694417297840118}
+{"call": 1929, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.055046796798706, "best_so_far": -0.21694417297840118}
+{"call": 1930, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1cccc(Cl)c1", "score": -1.2268882989883423, "best_so_far": -0.21694417297840118}
+{"call": 1931, "smiles": "Fc1ccc(-c2ccc(NCc3cccc(Br)c3)cc2)cc1", "score": -1.1381211280822754, "best_so_far": -0.21694417297840118}
+{"call": 1932, "smiles": "CCc1nc2ccc(C(=O)N3CCC(C(=O)[O-])CC3)cc2s1", "score": -0.7515431642532349, "best_so_far": -0.21694417297840118}
+{"call": 1933, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.4206417798995972, "best_so_far": -0.21694417297840118}
+{"call": 1934, "smiles": "CC(=O)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1", "score": -1.5507800579071045, "best_so_far": -0.21694417297840118}
+{"call": 1935, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -1.0137463808059692, "best_so_far": -0.21694417297840118}
+{"call": 1936, "smiles": "O=C(N[C@@H]1CCCN(c2cccc(F)c2)C1)c1ccccc1Br", "score": -0.8562187552452087, "best_so_far": -0.21694417297840118}
+{"call": 1937, "smiles": "Cc1cc(NC(=O)CC2CCCC2)nn1-c1ccccc1", "score": -1.5277811288833618, "best_so_far": -0.21694417297840118}
+{"call": 1938, "smiles": "C[C@@H]1CN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)C[C@H](C)O1", "score": -0.831449568271637, "best_so_far": -0.21694417297840118}
+{"call": 1939, "smiles": "Cc1cccc(CNC(=O)c2cc3ccc(Cl)cc3s2)c1", "score": -0.9338815212249756, "best_so_far": -0.21694417297840118}
+{"call": 1940, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.226021647453308, "best_so_far": -0.21694417297840118}
+{"call": 1941, "smiles": "CC1(C)C[NH+](Cc2ccc(OC3CCCCC3)cc2)CCO1", "score": -1.5666382312774658, "best_so_far": -0.21694417297840118}
+{"call": 1942, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.3202121257781982, "best_so_far": -0.21694417297840118}
+{"call": 1943, "smiles": "NC(=O)c1ccc(NC(=O)c2ccc(F)c(O)c2)cc1", "score": -1.180651068687439, "best_so_far": -0.21694417297840118}
+{"call": 1944, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -1.1056535243988037, "best_so_far": -0.21694417297840118}
+{"call": 1945, "smiles": "O=C(c1ccccc1)N1CCCN(Cc2ccc(Br)cc2)CC1", "score": -1.2290369272232056, "best_so_far": -0.21694417297840118}
+{"call": 1946, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.0084755420684814, "best_so_far": -0.21694417297840118}
+{"call": 1947, "smiles": "O=C([O-])C1CCC(C(=O)N2CCC[C@@H]2c2ccccc2)CC1", "score": -1.1183644533157349, "best_so_far": -0.21694417297840118}
+{"call": 1948, "smiles": "Cc1cc(F)ccc1CNC(=O)c1ccc2c(c1)CCC2", "score": -0.9540315270423889, "best_so_far": -0.21694417297840118}
+{"call": 1949, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9741433262825012, "best_so_far": -0.21694417297840118}
+{"call": 1950, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(Br)cc3)cc2)CC1", "score": -1.1927863359451294, "best_so_far": -0.21694417297840118}
+{"call": 1951, "smiles": "O=C(NCC(F)(F)F)N1CCC(c2ccc(I)cc2)CC1", "score": -0.7984484434127808, "best_so_far": -0.21694417297840118}
+{"call": 1952, "smiles": "Nc1cccc(C(=O)NC[C@H]2CCC3(CCOCC3)O2)c1", "score": -1.5751302242279053, "best_so_far": -0.21694417297840118}
+{"call": 1953, "smiles": "Cc1ncsc1C1CCN(C(=O)N[C@@H]2CC23CCOCC3)CC1", "score": -0.9325714111328125, "best_so_far": -0.21694417297840118}
+{"call": 1954, "smiles": "CCCCOC1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1", "score": -1.4318907260894775, "best_so_far": -0.21694417297840118}
+{"call": 1955, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4cc(F)ccc4F)CC3)ccc2o1", "score": -0.35652634501457214, "best_so_far": -0.21694417297840118}
+{"call": 1956, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2[nH]1", "score": -0.2047690600156784, "best_so_far": -0.2047690600156784}
+{"call": 1957, "smiles": "CC1CN(C(=O)NCCc2cccc(F)c2Cl)CC(C)O1", "score": -0.9387710094451904, "best_so_far": -0.2047690600156784}
+{"call": 1958, "smiles": "CC[NH+]1CCC(C(=O)N[C@H]2CC[C@]3(CC[NH+](C)C3)C2)CC1", "score": -1.3933069705963135, "best_so_far": -0.2047690600156784}
+{"call": 1959, "smiles": "C[C@@H]1CCC[C@@H](C(=O)NCCc2ccc3c(c2)OCO3)C1", "score": -1.3283636569976807, "best_so_far": -0.2047690600156784}
+{"call": 1960, "smiles": "Nc1cc(C(=O)NCCc2ccc(Br)cc2)c(F)cc1F", "score": -0.6667492389678955, "best_so_far": -0.2047690600156784}
+{"call": 1961, "smiles": "C[NH+]1CCN(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)CC1", "score": -1.138606309890747, "best_so_far": -0.2047690600156784}
+{"call": 1962, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.084769606590271, "best_so_far": -0.2047690600156784}
+{"call": 1963, "smiles": "C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(F)cc1", "score": -1.3683948516845703, "best_so_far": -0.2047690600156784}
+{"call": 1964, "smiles": "Oc1ccc(CN(c2ccccc2)c2ccc(I)cc2)cc1", "score": -1.256154179573059, "best_so_far": -0.2047690600156784}
+{"call": 1965, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1017358303070068, "best_so_far": -0.2047690600156784}
+{"call": 1966, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -1.0976797342300415, "best_so_far": -0.2047690600156784}
+{"call": 1967, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1ccc2[nH]cnc2c1", "score": -1.1392189264297485, "best_so_far": -0.2047690600156784}
+{"call": 1968, "smiles": "Cc1ccc(C(=O)NC2CCN(CC(F)(F)F)CC2)cc1", "score": -1.2233784198760986, "best_so_far": -0.2047690600156784}
+{"call": 1969, "smiles": "O=C(NC1CCC(O)(c2ccc(Br)cc2)CC1)C1CCC1", "score": -1.2815190553665161, "best_so_far": -0.2047690600156784}
+{"call": 1970, "smiles": "COc1ccc(CNC(=O)c2cc(Br)cs2)cc1", "score": -1.4662184715270996, "best_so_far": -0.2047690600156784}
+{"call": 1971, "smiles": "Cn1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1", "score": -1.2657047510147095, "best_so_far": -0.2047690600156784}
+{"call": 1972, "smiles": "Cn1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)n1", "score": -1.2094346284866333, "best_so_far": -0.2047690600156784}
+{"call": 1973, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1F", "score": -0.9621155858039856, "best_so_far": -0.2047690600156784}
+{"call": 1974, "smiles": "Nc1ccc2cc(C(=O)NCc3cccc(O)c3)oc2c1", "score": -1.2371313571929932, "best_so_far": -0.2047690600156784}
+{"call": 1975, "smiles": "Fc1ccc(C[NH2+][C@@H]2CCO[C@@H](c3cccc(Br)c3)C2)cc1", "score": -1.3333673477172852, "best_so_far": -0.2047690600156784}
+{"call": 1976, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1F", "score": -0.9621226787567139, "best_so_far": -0.2047690600156784}
+{"call": 1977, "smiles": "c1ccc(-c2nc(CNCc3ccco3)no2)cc1", "score": -1.6074861288070679, "best_so_far": -0.2047690600156784}
+{"call": 1978, "smiles": "c1cc2c(cc1CNc1ccc(-c3nn[n-]n3)cc1)CCN2", "score": -0.9905655980110168, "best_so_far": -0.2047690600156784}
+{"call": 1979, "smiles": "O=C(COc1ccc(F)cc1)NCc1cnsc1", "score": -1.6167633533477783, "best_so_far": -0.2047690600156784}
+{"call": 1980, "smiles": "O=C(COc1ccc(Cl)cc1)NCc1cccs1", "score": -1.5941836833953857, "best_so_far": -0.2047690600156784}
+{"call": 1981, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37950292229652405, "best_so_far": -0.2047690600156784}
+{"call": 1982, "smiles": "O=C(c1ccc(F)cc1)N1CCO[C@@]2(CCCN(c3ccccc3)C2)C1", "score": -1.1557995080947876, "best_so_far": -0.2047690600156784}
+{"call": 1983, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1431928873062134, "best_so_far": -0.2047690600156784}
+{"call": 1984, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.5791620016098022, "best_so_far": -0.2047690600156784}
+{"call": 1985, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.3504234552383423, "best_so_far": -0.2047690600156784}
+{"call": 1986, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.3604055941104889, "best_so_far": -0.2047690600156784}
+{"call": 1987, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1", "score": -0.6416860222816467, "best_so_far": -0.2047690600156784}
+{"call": 1988, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1", "score": -0.7110469937324524, "best_so_far": -0.2047690600156784}
+{"call": 1989, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4cc(F)ccc4F)CC3)cc2[nH]1", "score": -0.20330213010311127, "best_so_far": -0.20330213010311127}
+{"call": 1990, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(F)ccc2Cl)CC1", "score": -0.6757550835609436, "best_so_far": -0.20330213010311127}
+{"call": 1991, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.525771975517273, "best_so_far": -0.20330213010311127}
+{"call": 1992, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2s1", "score": -0.11041884124279022, "best_so_far": -0.11041884124279022}
+{"call": 1993, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9652636051177979, "best_so_far": -0.11041884124279022}
+{"call": 1994, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0833865404129028, "best_so_far": -0.11041884124279022}
+{"call": 1995, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6344084143638611, "best_so_far": -0.11041884124279022}
+{"call": 1996, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.1489951610565186, "best_so_far": -0.11041884124279022}
+{"call": 1997, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39371997117996216, "best_so_far": -0.11041884124279022}
+{"call": 1998, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5515864491462708, "best_so_far": -0.11041884124279022}
+{"call": 1999, "smiles": "O=CN1CCN(c2ccc(F)cc2)CC1", "score": -1.6922390460968018, "best_so_far": -0.11041884124279022}
+{"call": 2000, "smiles": "O=C(c1ccc(O)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5237618684768677, "best_so_far": -0.11041884124279022}
+{"call": 2001, "smiles": "Cc1cc(C)c(O)c(C(=O)NCCc2ccc(Br)cc2)c1", "score": -0.968108057975769, "best_so_far": -0.11041884124279022}
+{"call": 2002, "smiles": "O=C(NCCC(F)(F)F)c1ccnn1-c1ccc(Br)cc1", "score": -0.8622118234634399, "best_so_far": -0.11041884124279022}
+{"call": 2003, "smiles": "O=C(NCC(F)(F)F)c1cccnc1-c1ccc(F)cc1", "score": -0.8950487375259399, "best_so_far": -0.11041884124279022}
+{"call": 2004, "smiles": "O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)CCC2", "score": -1.1942120790481567, "best_so_far": -0.11041884124279022}
+{"call": 2005, "smiles": "Cc1ncsc1N1CCC(C(=O)N[C@@H]2CC23CCOCC3)CC1", "score": -0.9337108135223389, "best_so_far": -0.11041884124279022}
+{"call": 2006, "smiles": "Cc1nocc1CNC(=O)N1CC[C@H](O)C2(CCCC2)C1", "score": -1.294076681137085, "best_so_far": -0.11041884124279022}
+{"call": 2007, "smiles": "Cc1nocc1CNC(=O)N1CC[C@@H](O)C2(CCCC2)C1", "score": -1.2960636615753174, "best_so_far": -0.11041884124279022}
+{"call": 2008, "smiles": "Cc1nonc1C1CCC(NC(=O)N2CCCC[C@H](C)C2)CC1", "score": -0.8751590847969055, "best_so_far": -0.11041884124279022}
+{"call": 2009, "smiles": "C[C@@H]1CN(C(=O)NCCc2cccc(Cl)c2Cl)C[C@@H](C)O1", "score": -0.8997257351875305, "best_so_far": -0.11041884124279022}
+{"call": 2010, "smiles": "Cc1cccc(C(=O)NCC[NH+]2C[C@@H](C)O[C@H](C)C2)c1N", "score": -1.1527024507522583, "best_so_far": -0.11041884124279022}
+{"call": 2011, "smiles": "C[C@@H]1C[NH+](CCNC(=O)c2cccc(F)c2Cl)C[C@@H](C)O1", "score": -0.9792320728302002, "best_so_far": -0.11041884124279022}
+{"call": 2012, "smiles": "C[C@@H]1C[NH+](CCNC(=O)c2cccc(Cl)c2O)C[C@@H](C)O1", "score": -1.1319546699523926, "best_so_far": -0.11041884124279022}
+{"call": 2013, "smiles": "Cc1c(C(=O)Nc2ccccc2F)cnn1-c1cccc(Cl)c1", "score": -0.6439763307571411, "best_so_far": -0.11041884124279022}
+{"call": 2014, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccc(F)cn1", "score": -0.9938727021217346, "best_so_far": -0.11041884124279022}
+{"call": 2015, "smiles": "O=C(N[C@@H]1CCN(c2cccc(F)c2)C1=O)c1ccccc1", "score": -1.1412506103515625, "best_so_far": -0.11041884124279022}
+{"call": 2016, "smiles": "Cc1cccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)c1", "score": -1.0861992835998535, "best_so_far": -0.11041884124279022}
+{"call": 2017, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2Br)CC1", "score": -0.5698764324188232, "best_so_far": -0.11041884124279022}
+{"call": 2018, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)oc2c1", "score": -0.4485085606575012, "best_so_far": -0.11041884124279022}
+{"call": 2019, "smiles": "Cc1cc(O)ccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1", "score": -0.8409425020217896, "best_so_far": -0.11041884124279022}
+{"call": 2020, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.588782548904419, "best_so_far": -0.11041884124279022}
+{"call": 2021, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4cc(F)ccc4F)CC3)ccc2o1", "score": -0.3610955774784088, "best_so_far": -0.11041884124279022}
+{"call": 2022, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(Cl)ccc2O)CC1", "score": -0.7162168025970459, "best_so_far": -0.11041884124279022}
+{"call": 2023, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4cc(F)ccc4F)CC3)ccc2o1", "score": -0.4594862163066864, "best_so_far": -0.11041884124279022}
+{"call": 2024, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.6655582785606384, "best_so_far": -0.11041884124279022}
+{"call": 2025, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.5749952793121338, "best_so_far": -0.11041884124279022}
+{"call": 2026, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(Cl)cc4F)CC3)ccc2o1", "score": -0.2976967990398407, "best_so_far": -0.11041884124279022}
+{"call": 2027, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(Br)cc2F)CC1", "score": -0.575137734413147, "best_so_far": -0.11041884124279022}
+{"call": 2028, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2s1", "score": -0.1126178726553917, "best_so_far": -0.11041884124279022}
+{"call": 2029, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6618245840072632, "best_so_far": -0.11041884124279022}
+{"call": 2030, "smiles": "Cc1cc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.539803147315979, "best_so_far": -0.11041884124279022}
+{"call": 2031, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.36041566729545593, "best_so_far": -0.11041884124279022}
+{"call": 2032, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2s1", "score": -0.12348806113004684, "best_so_far": -0.11041884124279022}
+{"call": 2033, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5749121904373169, "best_so_far": -0.11041884124279022}
+{"call": 2034, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6365005373954773, "best_so_far": -0.11041884124279022}
+{"call": 2035, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5541656017303467, "best_so_far": -0.11041884124279022}
+{"call": 2036, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5553624629974365, "best_so_far": -0.11041884124279022}
+{"call": 2037, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547378659248352, "best_so_far": -0.11041884124279022}
+{"call": 2038, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4000758230686188, "best_so_far": -0.11041884124279022}
+{"call": 2039, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.43418559432029724, "best_so_far": -0.11041884124279022}
+{"call": 2040, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.460852712392807, "best_so_far": -0.11041884124279022}
+{"call": 2041, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.651944100856781, "best_so_far": -0.11041884124279022}
+{"call": 2042, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4C)CC3)ccc2o1", "score": -0.4348112642765045, "best_so_far": -0.11041884124279022}
+{"call": 2043, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2s1", "score": -0.11407176405191422, "best_so_far": -0.11041884124279022}
+{"call": 2044, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4F)CC3)cc2[nH]1", "score": -0.13761872053146362, "best_so_far": -0.11041884124279022}
+{"call": 2045, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8291076421737671, "best_so_far": -0.11041884124279022}
+{"call": 2046, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.6756513118743896, "best_so_far": -0.11041884124279022}
+{"call": 2047, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc1", "score": -0.9932337403297424, "best_so_far": -0.11041884124279022}
+{"call": 2048, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.42259594798088074, "best_so_far": -0.11041884124279022}
+{"call": 2049, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(F)c3)cc2[nH]1", "score": -0.9476339817047119, "best_so_far": -0.11041884124279022}
+{"call": 2050, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1715576648712158, "best_so_far": -0.11041884124279022}
+{"call": 2051, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -1.0367543697357178, "best_so_far": -0.11041884124279022}
+{"call": 2052, "smiles": "C[C@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@H](C)O1", "score": -1.5054165124893188, "best_so_far": -0.11041884124279022}
+{"call": 2053, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3237316608428955, "best_so_far": -0.11041884124279022}
+{"call": 2054, "smiles": "C[C@H]1CCCC[C@@H]1CNC(=O)Cc1ccn(C)c(=O)c1", "score": -1.3258475065231323, "best_so_far": -0.11041884124279022}
+{"call": 2055, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(F)c1", "score": -1.0226763486862183, "best_so_far": -0.11041884124279022}
+{"call": 2056, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5200312733650208, "best_so_far": -0.11041884124279022}
+{"call": 2057, "smiles": "CCCC(C)(C)C(=O)NC[C@H]1CN(c2nn[n-]n2)CCO1", "score": -1.355098843574524, "best_so_far": -0.11041884124279022}
+{"call": 2058, "smiles": "CCc1cc(C(=O)NCc2ccc(F)cc2)no1", "score": -1.5761337280273438, "best_so_far": -0.11041884124279022}
+{"call": 2059, "smiles": "CCOc1ccc(CN2CCN(C(C)C)CC2)cc1", "score": -1.576332688331604, "best_so_far": -0.11041884124279022}
+{"call": 2060, "smiles": "Cc1cc(C)c(NC(=O)COc2ccc(Br)cc2)cc1C", "score": -1.0019091367721558, "best_so_far": -0.11041884124279022}
+{"call": 2061, "smiles": "O=C1C[C@@H](NC(=O)c2ccc(N3CCCCC3)cc2)CCN1", "score": -1.4433594942092896, "best_so_far": -0.11041884124279022}
+{"call": 2062, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccc(F)cc1)C1CCC=CCC1", "score": -1.2064261436462402, "best_so_far": -0.11041884124279022}
+{"call": 2063, "smiles": "Nc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1F", "score": -1.2211562395095825, "best_so_far": -0.11041884124279022}
+{"call": 2064, "smiles": "Cc1ccc(Cn2cccc2C)cc1", "score": -1.766540765762329, "best_so_far": -0.11041884124279022}
+{"call": 2065, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.3394415378570557, "best_so_far": -0.11041884124279022}
+{"call": 2066, "smiles": "O=C(Nc1ncccc1Br)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.7373740077018738, "best_so_far": -0.11041884124279022}
+{"call": 2067, "smiles": "CC[NH+]1CCN(C(=O)C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.2240203619003296, "best_so_far": -0.11041884124279022}
+{"call": 2068, "smiles": "O=C(CCc1cc(Br)ccc1Br)NCc1ccc(F)cc1", "score": -0.9591116905212402, "best_so_far": -0.11041884124279022}
+{"call": 2069, "smiles": "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(F)cc1", "score": -1.5089131593704224, "best_so_far": -0.11041884124279022}
+{"call": 2070, "smiles": "Cc1ccc(NC(=O)CNC(=O)OC=O)c(Cl)c1", "score": -1.5750491619110107, "best_so_far": -0.11041884124279022}
+{"call": 2071, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCO[C@@H](c2ccccc2)C1", "score": -1.1472558975219727, "best_so_far": -0.11041884124279022}
+{"call": 2072, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0162376165390015, "best_so_far": -0.11041884124279022}
+{"call": 2073, "smiles": "Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccc(N)cc1", "score": -0.9628008604049683, "best_so_far": -0.11041884124279022}
+{"call": 2074, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cn1", "score": -1.4716440439224243, "best_so_far": -0.11041884124279022}
+{"call": 2075, "smiles": "O=C(c1ccc(F)cc1)N1CCC([NH+]2CCc3cc(Cl)ccc3C2)CC1", "score": -0.4494238495826721, "best_so_far": -0.11041884124279022}
+{"call": 2076, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2194342613220215, "best_so_far": -0.11041884124279022}
+{"call": 2077, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1", "score": -0.924115777015686, "best_so_far": -0.11041884124279022}
+{"call": 2078, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)c(C)c1", "score": -1.0874165296554565, "best_so_far": -0.11041884124279022}
+{"call": 2079, "smiles": "CCCCC(=O)N1CCC(NC(=O)[C@@H]2CCC[NH+](C)C2)CC1", "score": -1.297982096672058, "best_so_far": -0.11041884124279022}
+{"call": 2080, "smiles": "CC(C)c1ccc(C(=O)N2CCOC(c3ccccc3)C2)cc1", "score": -1.2176114320755005, "best_so_far": -0.11041884124279022}
+{"call": 2081, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3146975338459015, "best_so_far": -0.11041884124279022}
+{"call": 2082, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1cccc(F)c1", "score": -1.4284759759902954, "best_so_far": -0.11041884124279022}
+{"call": 2083, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0227246284484863, "best_so_far": -0.11041884124279022}
+{"call": 2084, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)nn1", "score": -0.8816020488739014, "best_so_far": -0.11041884124279022}
+{"call": 2085, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6486300826072693, "best_so_far": -0.11041884124279022}
+{"call": 2086, "smiles": "Nc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.0747013092041016, "best_so_far": -0.11041884124279022}
+{"call": 2087, "smiles": "Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6509664058685303, "best_so_far": -0.11041884124279022}
+{"call": 2088, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1418169736862183, "best_so_far": -0.11041884124279022}
+{"call": 2089, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.172707438468933, "best_so_far": -0.11041884124279022}
+{"call": 2090, "smiles": "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.0520358085632324, "best_so_far": -0.11041884124279022}
+{"call": 2091, "smiles": "O=C(NCCC1CCC1)N1CC[C@@H](c2ccc(F)cc2)C1", "score": -1.276039719581604, "best_so_far": -0.11041884124279022}
+{"call": 2092, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cccc2n1", "score": -0.42301803827285767, "best_so_far": -0.11041884124279022}
+{"call": 2093, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.1201857328414917, "best_so_far": -0.11041884124279022}
+{"call": 2094, "smiles": "O=C(COc1ccc(Br)cc1)N1CCN(c2ccccc2)CC1", "score": -1.4084172248840332, "best_so_far": -0.11041884124279022}
+{"call": 2095, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5592854022979736, "best_so_far": -0.11041884124279022}
+{"call": 2096, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", "score": -1.2542173862457275, "best_so_far": -0.11041884124279022}
+{"call": 2097, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(O)cc3)cc2)CC1", "score": -1.5108065605163574, "best_so_far": -0.11041884124279022}
+{"call": 2098, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2713847160339355, "best_so_far": -0.11041884124279022}
+{"call": 2099, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1", "score": -1.2628730535507202, "best_so_far": -0.11041884124279022}
+{"call": 2100, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(F)cc3)cc2)cc1", "score": -1.2973474264144897, "best_so_far": -0.11041884124279022}
+{"call": 2101, "smiles": "Cc1ccccc1CNC(=O)c1ccccc1S(N)(=O)=O", "score": -1.3128491640090942, "best_so_far": -0.11041884124279022}
+{"call": 2102, "smiles": "O=C1C(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.337969183921814, "best_so_far": -0.11041884124279022}
+{"call": 2103, "smiles": "Cc1nc(Cc2cc(F)ccc2F)no1", "score": -1.313212275505066, "best_so_far": -0.11041884124279022}
+{"call": 2104, "smiles": "OCCN=C(O)N1CCN(Cc2ccc(F)cc2-c2ccccc2)CC1", "score": -1.1021312475204468, "best_so_far": -0.11041884124279022}
+{"call": 2105, "smiles": "O=C(N[C@@H]1CC12CC(c1ccccc1)C2)c1ccccc1", "score": -1.5114244222640991, "best_so_far": -0.11041884124279022}
+{"call": 2106, "smiles": "Cc1cc(Cc2ccccc2)nc(Nc2ccc(F)cc2)n1", "score": -1.08588445186615, "best_so_far": -0.11041884124279022}
+{"call": 2107, "smiles": "C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(F)cc1", "score": -1.3759596347808838, "best_so_far": -0.11041884124279022}
+{"call": 2108, "smiles": "Cc1ccc(NC(=O)C(C)S(=O)(=O)Cc2ccccc2)cc1", "score": -1.5439802408218384, "best_so_far": -0.11041884124279022}
+{"call": 2109, "smiles": "CC1(C)C[C@@H](NC(=O)COc2ccc(F)cc2F)CCO1", "score": -1.3243334293365479, "best_so_far": -0.11041884124279022}
+{"call": 2110, "smiles": "Cc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1", "score": -1.475588321685791, "best_so_far": -0.11041884124279022}
+{"call": 2111, "smiles": "Cc1cc(NC(=O)COc2ccc(F)cc2)c(O)cc1Cl", "score": -1.0493565797805786, "best_so_far": -0.11041884124279022}
+{"call": 2112, "smiles": "O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)NC1CCCCC1", "score": -1.2111490964889526, "best_so_far": -0.11041884124279022}
+{"call": 2113, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273575186729431, "best_so_far": -0.11041884124279022}
+{"call": 2114, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3F)CC2)cc1", "score": -0.42060667276382446, "best_so_far": -0.11041884124279022}
+{"call": 2115, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34816837310791016, "best_so_far": -0.11041884124279022}
+{"call": 2116, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5981640219688416, "best_so_far": -0.11041884124279022}
+{"call": 2117, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28699079155921936, "best_so_far": -0.11041884124279022}
+{"call": 2118, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8210565447807312, "best_so_far": -0.11041884124279022}
+{"call": 2119, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6258367300033569, "best_so_far": -0.11041884124279022}
+{"call": 2120, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4536694288253784, "best_so_far": -0.11041884124279022}
+{"call": 2121, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2c1", "score": -0.49386927485466003, "best_so_far": -0.11041884124279022}
+{"call": 2122, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1", "score": -1.045707106590271, "best_so_far": -0.11041884124279022}
+{"call": 2123, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8165025115013123, "best_so_far": -0.11041884124279022}
+{"call": 2124, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5362256765365601, "best_so_far": -0.11041884124279022}
+{"call": 2125, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.32036909461021423, "best_so_far": -0.11041884124279022}
+{"call": 2126, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5061517357826233, "best_so_far": -0.11041884124279022}
+{"call": 2127, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6238023638725281, "best_so_far": -0.11041884124279022}
+{"call": 2128, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4394245445728302, "best_so_far": -0.11041884124279022}
+{"call": 2129, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)cc1", "score": -0.48144903779029846, "best_so_far": -0.11041884124279022}
+{"call": 2130, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8918182849884033, "best_so_far": -0.11041884124279022}
+{"call": 2131, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7797470688819885, "best_so_far": -0.11041884124279022}
+{"call": 2132, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5084500312805176, "best_so_far": -0.11041884124279022}
+{"call": 2133, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -0.9981402158737183, "best_so_far": -0.11041884124279022}
+{"call": 2134, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(Cl)cc1", "score": -1.0447202920913696, "best_so_far": -0.11041884124279022}
+{"call": 2135, "smiles": "O=C(Nc1ccc(N2CC[S+]([O-])CC2)cc1)c1ccccc1", "score": -1.3851780891418457, "best_so_far": -0.11041884124279022}
+{"call": 2136, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccccc1)c1ccc(F)cc1O", "score": -1.1434029340744019, "best_so_far": -0.11041884124279022}
+{"call": 2137, "smiles": "O=C(CNC(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1", "score": -1.1558395624160767, "best_so_far": -0.11041884124279022}
+{"call": 2138, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.983194887638092, "best_so_far": -0.11041884124279022}
+{"call": 2139, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0061887502670288, "best_so_far": -0.11041884124279022}
+{"call": 2140, "smiles": "Cc1ccc([C@@H]2C[C@H](NC(=O)c3ccccc3C)CCO2)cc1", "score": -1.203675389289856, "best_so_far": -0.11041884124279022}
+{"call": 2141, "smiles": "Cc1cc(NC(=O)COc2ccc(F)cc2F)ccc1Br", "score": -0.8852079510688782, "best_so_far": -0.11041884124279022}
+{"call": 2142, "smiles": "CC1(C)CC[NH+](CC(=O)NCc2ccc(Cl)cc2Br)CC1", "score": -0.9182950258255005, "best_so_far": -0.11041884124279022}
+{"call": 2143, "smiles": "O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)CCO2", "score": -1.4258941411972046, "best_so_far": -0.11041884124279022}
+{"call": 2144, "smiles": "Cc1ccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1", "score": -1.6699162721633911, "best_so_far": -0.11041884124279022}
+{"call": 2145, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7191360592842102, "best_so_far": -0.11041884124279022}
+{"call": 2146, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4533810019493103, "best_so_far": -0.11041884124279022}
+{"call": 2147, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5334559679031372, "best_so_far": -0.11041884124279022}
+{"call": 2148, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(O)cc4)CC3)cc2n1", "score": -0.7354404330253601, "best_so_far": -0.11041884124279022}
+{"call": 2149, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cccc2n1", "score": -0.49351224303245544, "best_so_far": -0.11041884124279022}
+{"call": 2150, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6183087825775146, "best_so_far": -0.11041884124279022}
+{"call": 2151, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5331400036811829, "best_so_far": -0.11041884124279022}
+{"call": 2152, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.40530335903167725, "best_so_far": -0.11041884124279022}
+{"call": 2153, "smiles": "O=C(c1cc(O)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5450502038002014, "best_so_far": -0.11041884124279022}
+{"call": 2154, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6444069743156433, "best_so_far": -0.11041884124279022}
+{"call": 2155, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6491327881813049, "best_so_far": -0.11041884124279022}
+{"call": 2156, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43618232011795044, "best_so_far": -0.11041884124279022}
+{"call": 2157, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(F)c1", "score": -0.3973202109336853, "best_so_far": -0.11041884124279022}
+{"call": 2158, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3F)CC2)cc1", "score": -0.4882311224937439, "best_so_far": -0.11041884124279022}
+{"call": 2159, "smiles": "O=C(c1cc2ccccc2nc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5419663786888123, "best_so_far": -0.11041884124279022}
+{"call": 2160, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)cc1F", "score": -0.42871227860450745, "best_so_far": -0.11041884124279022}
+{"call": 2161, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.4860853850841522, "best_so_far": -0.11041884124279022}
+{"call": 2162, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5333034992218018, "best_so_far": -0.11041884124279022}
+{"call": 2163, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.7017672061920166, "best_so_far": -0.11041884124279022}
+{"call": 2164, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4593910872936249, "best_so_far": -0.11041884124279022}
+{"call": 2165, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5304383635520935, "best_so_far": -0.11041884124279022}
+{"call": 2166, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(O)ccc4c3)CC2)cc1", "score": -0.8395391702651978, "best_so_far": -0.11041884124279022}
+{"call": 2167, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4n3)CC2)cc1", "score": -0.6853352785110474, "best_so_far": -0.11041884124279022}
+{"call": 2168, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5150161981582642, "best_so_far": -0.11041884124279022}
+{"call": 2169, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7610152959823608, "best_so_far": -0.11041884124279022}
+{"call": 2170, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5356425642967224, "best_so_far": -0.11041884124279022}
+{"call": 2171, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.34929996728897095, "best_so_far": -0.11041884124279022}
+{"call": 2172, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4cc(O)ccc4c3)CC2)cc1", "score": -0.7146956324577332, "best_so_far": -0.11041884124279022}
+{"call": 2173, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)ccc2c1", "score": -0.5633785724639893, "best_so_far": -0.11041884124279022}
+{"call": 2174, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1", "score": -0.8505409359931946, "best_so_far": -0.11041884124279022}
+{"call": 2175, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccccc3Br)CC2)c1", "score": -0.7748763561248779, "best_so_far": -0.11041884124279022}
+{"call": 2176, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccccc4C)CC3)cc2n1", "score": -0.44157692790031433, "best_so_far": -0.11041884124279022}
+{"call": 2177, "smiles": "C[C@@H]1CN(Cc2cccc(O)c2)CC[NH+]1Cc1ccccc1", "score": -1.5382261276245117, "best_so_far": -0.11041884124279022}
+{"call": 2178, "smiles": "CC(=O)N1CCC[C@H](NC(=O)c2ccc(F)c(N)c2)C1", "score": -0.9993205666542053, "best_so_far": -0.11041884124279022}
+{"call": 2179, "smiles": "Cc1nsc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -0.7674732804298401, "best_so_far": -0.11041884124279022}
+{"call": 2180, "smiles": "Cc1cc(C)cc(NC2CCN(Cc3ccccc3)CC2)c1", "score": -1.422556757926941, "best_so_far": -0.11041884124279022}
+{"call": 2181, "smiles": "CCCOc1ccc(COc2ccc(F)cc2)cc1", "score": -1.666308879852295, "best_so_far": -0.11041884124279022}
+{"call": 2182, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1323456764221191, "best_so_far": -0.11041884124279022}
+{"call": 2183, "smiles": "Cc1ccc(-c2[nH]ncc2C(=O)Nc2nnc(C)s2)cc1", "score": -0.8467106223106384, "best_so_far": -0.11041884124279022}
+{"call": 2184, "smiles": "CC[NH+]1CCN(c2ccc(NC(=O)C(C)(C)C)cc2)CC1", "score": -1.309327483177185, "best_so_far": -0.11041884124279022}
+{"call": 2185, "smiles": "O=C(c1cc2ccccc2o1)N1CC[NH+](Cc2ccco2)CC1", "score": -1.3220205307006836, "best_so_far": -0.11041884124279022}
+{"call": 2186, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.2474706172943115, "best_so_far": -0.11041884124279022}
+{"call": 2187, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0718984603881836, "best_so_far": -0.11041884124279022}
+{"call": 2188, "smiles": "CC1(C)CC[C@@H](CNC(=O)N2CCc3ccccc3C2)C1", "score": -1.2496006488800049, "best_so_far": -0.11041884124279022}
+{"call": 2189, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2o1", "score": -0.9566458463668823, "best_so_far": -0.11041884124279022}
+{"call": 2190, "smiles": "O=C(c1cccc(Cl)c1Br)N1CCN(Cc2ccccc2)CC1", "score": -0.8217190504074097, "best_so_far": -0.11041884124279022}
+{"call": 2191, "smiles": "O=C([O-])N1CCC[C@@H](NC(=O)N2CCc3ccccc3C2)C1", "score": -1.0846320390701294, "best_so_far": -0.11041884124279022}
+{"call": 2192, "smiles": "CC1(C)CN(C(=O)NC2CC(c3ccccc3)C2)CCO1", "score": -1.5853124856948853, "best_so_far": -0.11041884124279022}
+{"call": 2193, "smiles": "Cc1ccc(NC(=O)OCC2CCCCC2)cc1", "score": -1.6845109462738037, "best_so_far": -0.11041884124279022}
+{"call": 2194, "smiles": "Cc1ncc(NCc2ccccc2)c(-c2ccc(N)cc2)n1", "score": -0.990449070930481, "best_so_far": -0.11041884124279022}
+{"call": 2195, "smiles": "Cc1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)c(F)c1", "score": -1.0109038352966309, "best_so_far": -0.11041884124279022}
+{"call": 2196, "smiles": "O=C(Nc1ccccc1)[C@@H]1CCCN1c1nc2ccccc2s1", "score": -0.9628879427909851, "best_so_far": -0.11041884124279022}
+{"call": 2197, "smiles": "O=C(Nc1ccccc1O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1739352941513062, "best_so_far": -0.11041884124279022}
+{"call": 2198, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCO[C@@H]1c1cccc(F)c1", "score": -1.09920334815979, "best_so_far": -0.11041884124279022}
+{"call": 2199, "smiles": "C[C@@H]1CCCCN1C(=O)c1ccc(C[NH+]2CCN(C)CC2)cc1", "score": -1.10938560962677, "best_so_far": -0.11041884124279022}
+{"call": 2200, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(Cl)c1", "score": -0.9086084961891174, "best_so_far": -0.11041884124279022}
+{"call": 2201, "smiles": "Cc1cc(N)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0474975109100342, "best_so_far": -0.11041884124279022}
+{"call": 2202, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(CCc2ccccc2)CC1", "score": -1.225334644317627, "best_so_far": -0.11041884124279022}
+{"call": 2203, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.0136929750442505, "best_so_far": -0.11041884124279022}
+{"call": 2204, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)[nH]1", "score": -1.2033112049102783, "best_so_far": -0.11041884124279022}
+{"call": 2205, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.177249550819397, "best_so_far": -0.11041884124279022}
+{"call": 2206, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.089927315711975, "best_so_far": -0.11041884124279022}
+{"call": 2207, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1872011423110962, "best_so_far": -0.11041884124279022}
+{"call": 2208, "smiles": "O=C(Nc1ccc(N2CCCCC2=O)cc1)C1CCCCC1", "score": -1.2991385459899902, "best_so_far": -0.11041884124279022}
+{"call": 2209, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1cc(-c2ccccc2)on1", "score": -1.1214041709899902, "best_so_far": -0.11041884124279022}
+{"call": 2210, "smiles": "Cc1cc(C(=O)NCc2ccc3cc[nH]c3c2)ccc1Cl", "score": -0.9778305888175964, "best_so_far": -0.11041884124279022}
+{"call": 2211, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)o1", "score": -1.0957579612731934, "best_so_far": -0.11041884124279022}
+{"call": 2212, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9791319966316223, "best_so_far": -0.11041884124279022}
+{"call": 2213, "smiles": "Nc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0342289209365845, "best_so_far": -0.11041884124279022}
+{"call": 2214, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.8480356931686401, "best_so_far": -0.11041884124279022}
+{"call": 2215, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "score": -1.220564603805542, "best_so_far": -0.11041884124279022}
+{"call": 2216, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.119655728340149, "best_so_far": -0.11041884124279022}
+{"call": 2217, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1O", "score": -0.9946394562721252, "best_so_far": -0.11041884124279022}
+{"call": 2218, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0324965715408325, "best_so_far": -0.11041884124279022}
+{"call": 2219, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "score": -0.9637516140937805, "best_so_far": -0.11041884124279022}
+{"call": 2220, "smiles": "Cc1cnc(Cl)cc1C(=O)Nc1ccc(C(C)(C)C)cc1", "score": -0.8994898796081543, "best_so_far": -0.11041884124279022}
+{"call": 2221, "smiles": "O=C(Nc1ccccc1N1CCOC1=O)c1ccc(F)cc1", "score": -1.1946347951889038, "best_so_far": -0.11041884124279022}
+{"call": 2222, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3883941173553467, "best_so_far": -0.11041884124279022}
+{"call": 2223, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2090388536453247, "best_so_far": -0.11041884124279022}
+{"call": 2224, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.062684416770935, "best_so_far": -0.11041884124279022}
+{"call": 2225, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1cccc(Br)c1", "score": -1.3082122802734375, "best_so_far": -0.11041884124279022}
+{"call": 2226, "smiles": "O=C(Nc1ccc(-c2ncc[nH]2)cc1)c1cc2ccccc2o1", "score": -1.2768728733062744, "best_so_far": -0.11041884124279022}
+{"call": 2227, "smiles": "CN1CC[NH+](CC2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1", "score": -1.2542256116867065, "best_so_far": -0.11041884124279022}
+{"call": 2228, "smiles": "Cc1ccc([C@@H]2C[C@H]([NH2+]Cc3ccc(Cl)cc3)CCO2)cc1", "score": -1.2903879880905151, "best_so_far": -0.11041884124279022}
+{"call": 2229, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1", "score": -0.8708781003952026, "best_so_far": -0.11041884124279022}
+{"call": 2230, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.083038330078125, "best_so_far": -0.11041884124279022}
+{"call": 2231, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9770002365112305, "best_so_far": -0.11041884124279022}
+{"call": 2232, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@H]2c2cccc(F)c2)C1", "score": -1.0722306966781616, "best_so_far": -0.11041884124279022}
+{"call": 2233, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1565591096878052, "best_so_far": -0.11041884124279022}
+{"call": 2234, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.303198218345642, "best_so_far": -0.11041884124279022}
+{"call": 2235, "smiles": "Cc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.1504095792770386, "best_so_far": -0.11041884124279022}
+{"call": 2236, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9701849222183228, "best_so_far": -0.11041884124279022}
+{"call": 2237, "smiles": "Cc1cc(C(=O)NCCCN2CC[NH+](C)CC2)ccc1Cl", "score": -1.12281334400177, "best_so_far": -0.11041884124279022}
+{"call": 2238, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(Cl)c(F)c2)CC1", "score": -0.9377761483192444, "best_so_far": -0.11041884124279022}
+{"call": 2239, "smiles": "O=C(NC[C@@H]1CCC(F)(F)C1)c1ccc(F)c(O)c1", "score": -1.120715618133545, "best_so_far": -0.11041884124279022}
+{"call": 2240, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(C)c(O)c2)CC1", "score": -1.2078492641448975, "best_so_far": -0.11041884124279022}
+{"call": 2241, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.576392650604248, "best_so_far": -0.11041884124279022}
+{"call": 2242, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5298244953155518, "best_so_far": -0.11041884124279022}
+{"call": 2243, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -0.911979615688324, "best_so_far": -0.11041884124279022}
+{"call": 2244, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.38555505871772766, "best_so_far": -0.11041884124279022}
+{"call": 2245, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2Cl)C1)c1ccc(Cl)cc1", "score": -0.9385873079299927, "best_so_far": -0.11041884124279022}
+{"call": 2246, "smiles": "O=C(Nc1cc(F)ccc1F)c1ccc(N2CCOCC2)cc1", "score": -1.0275208950042725, "best_so_far": -0.11041884124279022}
+{"call": 2247, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2F)C1)c1ccc(Cl)cc1", "score": -0.9986065030097961, "best_so_far": -0.11041884124279022}
+{"call": 2248, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Br)c1", "score": -1.000921368598938, "best_so_far": -0.11041884124279022}
+{"call": 2249, "smiles": "Cc1ccc(C(=O)Nc2ccccc2C(C)(C)C)c(C)c1", "score": -1.1504340171813965, "best_so_far": -0.11041884124279022}
+{"call": 2250, "smiles": "Cc1cc(N)ccc1C(=O)NC1CC[NH+](C(C)(C)C)CC1", "score": -0.990654468536377, "best_so_far": -0.11041884124279022}
+{"call": 2251, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Br)cc2O)cc1", "score": -1.0766860246658325, "best_so_far": -0.11041884124279022}
+{"call": 2252, "smiles": "CC(C)(C)c1ccccc1NC(=O)N1CCNC(=O)C1", "score": -1.2548933029174805, "best_so_far": -0.11041884124279022}
+{"call": 2253, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(F)c(C)c2)CC1", "score": -1.076027274131775, "best_so_far": -0.11041884124279022}
+{"call": 2254, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(O)c(C)c2)CC1", "score": -1.3187594413757324, "best_so_far": -0.11041884124279022}
+{"call": 2255, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1", "score": -0.992856502532959, "best_so_far": -0.11041884124279022}
+{"call": 2256, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(C)c(C)c2)CC1", "score": -1.140115737915039, "best_so_far": -0.11041884124279022}
+{"call": 2257, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "score": -1.0475578308105469, "best_so_far": -0.11041884124279022}
+{"call": 2258, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.2152068614959717, "best_so_far": -0.11041884124279022}
+{"call": 2259, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1I", "score": -0.8530045747756958, "best_so_far": -0.11041884124279022}
+{"call": 2260, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)o1", "score": -1.1601454019546509, "best_so_far": -0.11041884124279022}
+{"call": 2261, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.3522822856903076, "best_so_far": -0.11041884124279022}
+{"call": 2262, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.227389931678772, "best_so_far": -0.11041884124279022}
+{"call": 2263, "smiles": "Cc1ccc(CNc2nnc(-c3ccc(F)cc3)n2C)cc1", "score": -0.9582996964454651, "best_so_far": -0.11041884124279022}
+{"call": 2264, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(F)cc1", "score": -1.0117316246032715, "best_so_far": -0.11041884124279022}
+{"call": 2265, "smiles": "Cn1ccc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)n1", "score": -1.1615426540374756, "best_so_far": -0.11041884124279022}
+{"call": 2266, "smiles": "Cn1ccc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)n1", "score": -0.9651656746864319, "best_so_far": -0.11041884124279022}
+{"call": 2267, "smiles": "Cc1ncccc1C(=O)N[C@H]1CCCO[C@@H]1c1ccc(F)cc1", "score": -1.0770339965820312, "best_so_far": -0.11041884124279022}
+{"call": 2268, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Br)cc2)o1", "score": -1.3422855138778687, "best_so_far": -0.11041884124279022}
+{"call": 2269, "smiles": "Cc1cc(C(=O)NCc2ccc3cc[nH]c3c2)cc(C)n1", "score": -1.0313067436218262, "best_so_far": -0.11041884124279022}
+{"call": 2270, "smiles": "C[C@@H]1CN(C(=O)NCc2ccc3cc[nH]c3c2)CC[C@@H]1O", "score": -1.1659234762191772, "best_so_far": -0.11041884124279022}
+{"call": 2271, "smiles": "O=C(NCc1ccc(I)c(Cl)c1)c1ccc2cc[nH]c2c1", "score": -0.8846419453620911, "best_so_far": -0.11041884124279022}
+{"call": 2272, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2cc[nH]c2c1", "score": -0.9735018610954285, "best_so_far": -0.11041884124279022}
+{"call": 2273, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5424786806106567, "best_so_far": -0.11041884124279022}
+{"call": 2274, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5327799916267395, "best_so_far": -0.11041884124279022}
+{"call": 2275, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4650917053222656, "best_so_far": -0.11041884124279022}
+{"call": 2276, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5331190228462219, "best_so_far": -0.11041884124279022}
+{"call": 2277, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cccc2n1", "score": -0.4830751419067383, "best_so_far": -0.11041884124279022}
+{"call": 2278, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)cc1", "score": -0.5332342982292175, "best_so_far": -0.11041884124279022}
+{"call": 2279, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5226247310638428, "best_so_far": -0.11041884124279022}
+{"call": 2280, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3753877580165863, "best_so_far": -0.11041884124279022}
+{"call": 2281, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46979430317878723, "best_so_far": -0.11041884124279022}
+{"call": 2282, "smiles": "O=C(c1ccc2ccc(O)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5292193293571472, "best_so_far": -0.11041884124279022}
+{"call": 2283, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5963960289955139, "best_so_far": -0.11041884124279022}
+{"call": 2284, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6851206421852112, "best_so_far": -0.11041884124279022}
+{"call": 2285, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Br)cc2)CC1", "score": -0.9422824382781982, "best_so_far": -0.11041884124279022}
+{"call": 2286, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617139101028442, "best_so_far": -0.11041884124279022}
+{"call": 2287, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9764894843101501, "best_so_far": -0.11041884124279022}
+{"call": 2288, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0243985652923584, "best_so_far": -0.11041884124279022}
+{"call": 2289, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)c1ccc2cc[nH]c2c1", "score": -0.7825237512588501, "best_so_far": -0.11041884124279022}
+{"call": 2290, "smiles": "Cc1ccc(CNC(=O)c2ccc3cc[nH]c3c2)cc1C", "score": -1.1038668155670166, "best_so_far": -0.11041884124279022}
+{"call": 2291, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1ccc2cc[nH]c2c1", "score": -0.8999993205070496, "best_so_far": -0.11041884124279022}
+{"call": 2292, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2cc[nH]c2c1", "score": -0.8345801830291748, "best_so_far": -0.11041884124279022}
+{"call": 2293, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.053145170211792, "best_so_far": -0.11041884124279022}
+{"call": 2294, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0714783668518066, "best_so_far": -0.11041884124279022}
+{"call": 2295, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0066641569137573, "best_so_far": -0.11041884124279022}
+{"call": 2296, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -0.8393430709838867, "best_so_far": -0.11041884124279022}
+{"call": 2297, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.9025753736495972, "best_so_far": -0.11041884124279022}
+{"call": 2298, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0364519357681274, "best_so_far": -0.11041884124279022}
+{"call": 2299, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3Cl)C2)cc1", "score": -1.1878305673599243, "best_so_far": -0.11041884124279022}
+{"call": 2300, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2Cl)C1)c1ccc(F)cc1", "score": -1.003900408744812, "best_so_far": -0.11041884124279022}
+{"call": 2301, "smiles": "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2097752094268799, "best_so_far": -0.11041884124279022}
+{"call": 2302, "smiles": "Clc1ccc(CNc2ncccc2-c2ccc(Br)cc2)cc1", "score": -0.8841546177864075, "best_so_far": -0.11041884124279022}
+{"call": 2303, "smiles": "Brc1ccc(CNc2ccc(-c3ccc(Br)cc3)nn2)cc1", "score": -0.8223786950111389, "best_so_far": -0.11041884124279022}
+{"call": 2304, "smiles": "Cn1nc(-c2ccc(Cl)cc2)cc1NCc1ccc(Cl)cc1", "score": -0.8507702350616455, "best_so_far": -0.11041884124279022}
+{"call": 2305, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.069998025894165, "best_so_far": -0.11041884124279022}
+{"call": 2306, "smiles": "Cc1ccc(C(=O)NCC[C@H]2CCS(=O)(=O)C2)cc1", "score": -1.592319369316101, "best_so_far": -0.11041884124279022}
+{"call": 2307, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cc1", "score": -1.2990628480911255, "best_so_far": -0.11041884124279022}
+{"call": 2308, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "score": -0.8625509142875671, "best_so_far": -0.11041884124279022}
+{"call": 2309, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.4239284992218018, "best_so_far": -0.11041884124279022}
+{"call": 2310, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8248817920684814, "best_so_far": -0.11041884124279022}
+{"call": 2311, "smiles": "Nc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0490126609802246, "best_so_far": -0.11041884124279022}
+{"call": 2312, "smiles": "O=C(c1ccc(Cl)cc1O)N1CCC(Cc2ccccc2)CC1", "score": -1.0421417951583862, "best_so_far": -0.11041884124279022}
+{"call": 2313, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)cn2)cc1", "score": -1.0259172916412354, "best_so_far": -0.11041884124279022}
+{"call": 2314, "smiles": "O=C(CCc1ccccc1)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.5401935577392578, "best_so_far": -0.11041884124279022}
+{"call": 2315, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.2425764799118042, "best_so_far": -0.11041884124279022}
+{"call": 2316, "smiles": "O=C(NCCc1ccc(Cl)c(F)c1)c1ccc(Cl)cc1F", "score": -0.673433244228363, "best_so_far": -0.11041884124279022}
+{"call": 2317, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.2687900066375732, "best_so_far": -0.11041884124279022}
+{"call": 2318, "smiles": "Cc1ccc(CN2CCC[C@H]2C(=O)N2CC[NH+](C)CC2)s1", "score": -1.0380443334579468, "best_so_far": -0.11041884124279022}
+{"call": 2319, "smiles": "O=C(NCc1ccc(I)cc1)c1ccc2c(c1)CCCC2", "score": -1.0254794359207153, "best_so_far": -0.11041884124279022}
+{"call": 2320, "smiles": "CC(C)(C)c1ccc(C(=O)N2CCC(S(N)(=O)=O)CC2)cc1", "score": -1.062106966972351, "best_so_far": -0.11041884124279022}
+{"call": 2321, "smiles": "Fc1ccc(Br)c(CN2CCN(Cc3ccccc3)CC2)c1", "score": -1.2690874338150024, "best_so_far": -0.11041884124279022}
+{"call": 2322, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1429177522659302, "best_so_far": -0.11041884124279022}
+{"call": 2323, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)[nH]n3)n2)cc1", "score": -1.0774766206741333, "best_so_far": -0.11041884124279022}
+{"call": 2324, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2252527475357056, "best_so_far": -0.11041884124279022}
+{"call": 2325, "smiles": "O=C(Nc1ccccc1O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.1184163093566895, "best_so_far": -0.11041884124279022}
+{"call": 2326, "smiles": "O=C(N[C@H]1CCO[C@H](c2cccc(F)c2)C1)c1ccccc1F", "score": -1.068114161491394, "best_so_far": -0.11041884124279022}
+{"call": 2327, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885526061058044, "best_so_far": -0.11041884124279022}
+{"call": 2328, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -1.0033138990402222, "best_so_far": -0.11041884124279022}
+{"call": 2329, "smiles": "CC(=NCCC(=O)Nc1ccccc1)OCc1ccccc1", "score": -1.6091278791427612, "best_so_far": -0.11041884124279022}
+{"call": 2330, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(C)c1", "score": -1.112271785736084, "best_so_far": -0.11041884124279022}
+{"call": 2331, "smiles": "Cc1cccc(CCNC(=O)[C@@H](C)[NH+]2CCC(O)CC2)c1", "score": -1.4443312883377075, "best_so_far": -0.11041884124279022}
+{"call": 2332, "smiles": "c1ccc(N2CC[NH+](Cc3nccn3-c3ccccc3)CC2)cc1", "score": -1.265081763267517, "best_so_far": -0.11041884124279022}
+{"call": 2333, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.060167670249939, "best_so_far": -0.11041884124279022}
+{"call": 2334, "smiles": "Cc1ccc(-c2ccc(F)cc2)c(OCc2ccccc2)c1", "score": -1.3058631420135498, "best_so_far": -0.11041884124279022}
+{"call": 2335, "smiles": "C[NH+]1CCC(C[NH+]2CCN(C(=O)c3ncccc3Cl)CC2)CC1", "score": -0.8614654541015625, "best_so_far": -0.11041884124279022}
+{"call": 2336, "smiles": "Cc1ccc(NC(=O)N2CCC(C(=O)[O-])CC2)cc1C", "score": -1.1398146152496338, "best_so_far": -0.11041884124279022}
+{"call": 2337, "smiles": "CCc1ccc(C(=O)NCC(O)c2ccccc2)cc1", "score": -1.577872633934021, "best_so_far": -0.11041884124279022}
+{"call": 2338, "smiles": "CCc1ccc(C(=O)NC2CC3(CNC(=O)C3)C2)cc1", "score": -1.514760971069336, "best_so_far": -0.11041884124279022}
+{"call": 2339, "smiles": "Cc1ccc(C(=O)NCC2CC3(CCC3)C2)cc1O", "score": -1.494646668434143, "best_so_far": -0.11041884124279022}
+{"call": 2340, "smiles": "CC(C)(O)[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2F)C1", "score": -1.0278273820877075, "best_so_far": -0.11041884124279022}
+{"call": 2341, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.1395090818405151, "best_so_far": -0.11041884124279022}
+{"call": 2342, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "score": -0.8238651156425476, "best_so_far": -0.11041884124279022}
+{"call": 2343, "smiles": "Cc1nc(-c2ccc(NC(=O)c3csc(C)c3)cc2)no1", "score": -1.095339059829712, "best_so_far": -0.11041884124279022}
+{"call": 2344, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2124959230422974, "best_so_far": -0.11041884124279022}
+{"call": 2345, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -0.9324755668640137, "best_so_far": -0.11041884124279022}
+{"call": 2346, "smiles": "C[NH+]1CCC[C@@H](C(=O)N2CCN(Cc3ccccc3Cl)CC2)C1", "score": -0.9632389545440674, "best_so_far": -0.11041884124279022}
+{"call": 2347, "smiles": "O=C(N[C@@H]1CC12CCCC2)N1CCC[C@@H]([NH+]2CCCC2)C1", "score": -1.350152611732483, "best_so_far": -0.11041884124279022}
+{"call": 2348, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC[C@H](N2CCCC2=O)C1", "score": -1.0202311277389526, "best_so_far": -0.11041884124279022}
+{"call": 2349, "smiles": "Cc1ncccc1CNC(=O)c1cc2ccc(Cl)cc2s1", "score": -0.7276752591133118, "best_so_far": -0.11041884124279022}
+{"call": 2350, "smiles": "O=C(NCc1ccccn1)Nc1ccc(Br)cc1", "score": -1.5369149446487427, "best_so_far": -0.11041884124279022}
+{"call": 2351, "smiles": "NCc1ccc(F)cc1", "score": -1.9555394649505615, "best_so_far": -0.11041884124279022}
+{"call": 2352, "smiles": "C[NH+]1CCC(CNC(=O)N2CCC3(CCOCC3)C2)CC1", "score": -1.551013469696045, "best_so_far": -0.11041884124279022}
+{"call": 2353, "smiles": "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cc1", "score": -1.1591514348983765, "best_so_far": -0.11041884124279022}
+{"call": 2354, "smiles": "CC1(C)CN(c2ccc(F)cc2)CCN1C(=O)c1ccc(O)cc1", "score": -0.9788179397583008, "best_so_far": -0.11041884124279022}
+{"call": 2355, "smiles": "Cc1ccc(N2CCC(NCc3ccc(F)cc3)CC2)cc1", "score": -1.3624497652053833, "best_so_far": -0.11041884124279022}
+{"call": 2356, "smiles": "Oc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.2669167518615723, "best_so_far": -0.11041884124279022}
+{"call": 2357, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.986015260219574, "best_so_far": -0.11041884124279022}
+{"call": 2358, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8665767312049866, "best_so_far": -0.11041884124279022}
+{"call": 2359, "smiles": "Cc1cccnc1C(=O)N1CCC[C@H](Cc2ccc(F)cc2)C1", "score": -0.9718601703643799, "best_so_far": -0.11041884124279022}
+{"call": 2360, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)no1", "score": -1.042370319366455, "best_so_far": -0.11041884124279022}
+{"call": 2361, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F", "score": -1.0368119478225708, "best_so_far": -0.11041884124279022}
+{"call": 2362, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)CC1)c1ccc(Cl)cc1", "score": -1.1967310905456543, "best_so_far": -0.11041884124279022}
+{"call": 2363, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.0906801223754883, "best_so_far": -0.11041884124279022}
+{"call": 2364, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CCCC2=O)cc1", "score": -1.1940346956253052, "best_so_far": -0.11041884124279022}
+{"call": 2365, "smiles": "CC(C)[C@@H]([NH3+])C(=O)NC1CC[NH+](Cc2ccccc2)CC1", "score": -1.4673926830291748, "best_so_far": -0.11041884124279022}
+{"call": 2366, "smiles": "Cc1ccc(C[NH+]2CCC[C@@H](NC(=O)CC(C)C)C2)cc1", "score": -1.4920618534088135, "best_so_far": -0.11041884124279022}
+{"call": 2367, "smiles": "Cc1ccc(NCc2ccc(O)cc2)c(-c2ccccc2)c1", "score": -1.344695806503296, "best_so_far": -0.11041884124279022}
+{"call": 2368, "smiles": "O=C(O)C(=O)Nc1ccc(Cc2ccc(F)cc2)cc1", "score": -1.5822535753250122, "best_so_far": -0.11041884124279022}
+{"call": 2369, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2s1", "score": -0.9776318669319153, "best_so_far": -0.11041884124279022}
+{"call": 2370, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2", "score": -1.095314383506775, "best_so_far": -0.11041884124279022}
+{"call": 2371, "smiles": "Cc1ccc(CNC(=O)N2CCO[C@@]3(CCOC3)C2)cc1", "score": -1.5815361738204956, "best_so_far": -0.11041884124279022}
+{"call": 2372, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(F)cc2[nH]1", "score": -1.1533297300338745, "best_so_far": -0.11041884124279022}
+{"call": 2373, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.104402780532837, "best_so_far": -0.11041884124279022}
+{"call": 2374, "smiles": "Cc1cccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c1F", "score": -1.0991954803466797, "best_so_far": -0.11041884124279022}
+{"call": 2375, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(C)c1", "score": -1.2137019634246826, "best_so_far": -0.11041884124279022}
+{"call": 2376, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2O)cc1", "score": -1.2489957809448242, "best_so_far": -0.11041884124279022}
+{"call": 2377, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9848511219024658, "best_so_far": -0.11041884124279022}
+{"call": 2378, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8309102058410645, "best_so_far": -0.11041884124279022}
+{"call": 2379, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0399824380874634, "best_so_far": -0.11041884124279022}
+{"call": 2380, "smiles": "Nc1ccc(N2CCN(C(=O)Nc3ncccc3Cl)CC2)cc1", "score": -0.8158197999000549, "best_so_far": -0.11041884124279022}
+{"call": 2381, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -0.909493625164032, "best_so_far": -0.11041884124279022}
+{"call": 2382, "smiles": "Cc1noc(C)c1C(=O)N1CCN(C(=O)C(C)(C)C(C)C)CC1", "score": -0.5980932712554932, "best_so_far": -0.11041884124279022}
+{"call": 2383, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -0.9368520379066467, "best_so_far": -0.11041884124279022}
+{"call": 2384, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.7457119822502136, "best_so_far": -0.11041884124279022}
+{"call": 2385, "smiles": "C[NH+]1CCC[C@@H](C(=O)N2CCN(Cc3ccccc3O)CC2)C1", "score": -1.1394399404525757, "best_so_far": -0.11041884124279022}
+{"call": 2386, "smiles": "C[NH+]1CCC(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)CC1", "score": -1.1656907796859741, "best_so_far": -0.11041884124279022}
+{"call": 2387, "smiles": "CN1CCCC(C(=O)N2CCN(Cc3ccccc3N)CC2)C1", "score": -1.1300382614135742, "best_so_far": -0.11041884124279022}
+{"call": 2388, "smiles": "C[NH+]1CCC(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)CC1", "score": -0.9623720049858093, "best_so_far": -0.11041884124279022}
+{"call": 2389, "smiles": "Nc1ccc(NC(=O)N2CCC[C@H](c3ccccc3Cl)C2)cc1", "score": -0.9249500632286072, "best_so_far": -0.11041884124279022}
+{"call": 2390, "smiles": "O=C(Nc1ncccc1Cl)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.7489583492279053, "best_so_far": -0.11041884124279022}
+{"call": 2391, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)cn1", "score": -0.9246379137039185, "best_so_far": -0.11041884124279022}
+{"call": 2392, "smiles": "Cc1ccccc1N1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1", "score": -0.8440168499946594, "best_so_far": -0.11041884124279022}
+{"call": 2393, "smiles": "O=C(c1ccccc1O)N1CCC[C@H](Oc2ccc(F)cc2)C1", "score": -1.1790541410446167, "best_so_far": -0.11041884124279022}
+{"call": 2394, "smiles": "O=C(c1ccc(F)cc1)N1CC2(CCCC2)[C@@H]1c1ccc(O)cc1", "score": -0.9738224744796753, "best_so_far": -0.11041884124279022}
+{"call": 2395, "smiles": "Cc1ccccc1C(=O)N1CCCC(Oc2ccc(F)cc2)C1", "score": -1.144126534461975, "best_so_far": -0.11041884124279022}
+{"call": 2396, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8706813454627991, "best_so_far": -0.11041884124279022}
+{"call": 2397, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9180591106414795, "best_so_far": -0.11041884124279022}
+{"call": 2398, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9360089302062988, "best_so_far": -0.11041884124279022}
+{"call": 2399, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.1652534008026123, "best_so_far": -0.11041884124279022}
+{"call": 2400, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2F)CC1", "score": -1.0768712759017944, "best_so_far": -0.11041884124279022}
+{"call": 2401, "smiles": "Cc1noc(C)c1C(=O)N1CCN(C(=O)C(C)(C)C(C)C)CC1", "score": -0.5916338562965393, "best_so_far": -0.11041884124279022}
+{"call": 2402, "smiles": "Cc1noc(C)c1C(=O)N1CCN(C(=O)C(C)(C)C(C)C)CC1", "score": -0.5818066000938416, "best_so_far": -0.11041884124279022}
+{"call": 2403, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)C(C)(C)C(C)C)CC2)c(C)o1", "score": -0.744638979434967, "best_so_far": -0.11041884124279022}
+{"call": 2404, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)C(C)(C)C(C)C)CC2)c(C)s1", "score": -0.4824029505252838, "best_so_far": -0.11041884124279022}
+{"call": 2405, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.7077445387840271, "best_so_far": -0.11041884124279022}
+{"call": 2406, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.7416437864303589, "best_so_far": -0.11041884124279022}
+{"call": 2407, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc([O-])cc2)CC1", "score": -0.8946433663368225, "best_so_far": -0.11041884124279022}
+{"call": 2408, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.7303172945976257, "best_so_far": -0.11041884124279022}
+{"call": 2409, "smiles": "O=C(Nc1ccccc1Cl)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8811027407646179, "best_so_far": -0.11041884124279022}
+{"call": 2410, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8776533603668213, "best_so_far": -0.11041884124279022}
+{"call": 2411, "smiles": "O=C(N[C@H]1CCCC[C@@H]1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8604072332382202, "best_so_far": -0.11041884124279022}
+{"call": 2412, "smiles": "Cc1cccnc1NC(=O)N1CCC[C@H](c2ccc(O)cc2)C1", "score": -1.124550700187683, "best_so_far": -0.11041884124279022}
+{"call": 2413, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172386527061462, "best_so_far": -0.11041884124279022}
+{"call": 2414, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210165739059448, "best_so_far": -0.11041884124279022}
+{"call": 2415, "smiles": "O=C(Nc1ccccc1O)C1CCN(c2ccc(Br)cc2)CC1", "score": -0.9834855794906616, "best_so_far": -0.11041884124279022}
+{"call": 2416, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1038926839828491, "best_so_far": -0.11041884124279022}
+{"call": 2417, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ncccc3F)CC2)cc1", "score": -0.9965994954109192, "best_so_far": -0.11041884124279022}
+{"call": 2418, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210162162780762, "best_so_far": -0.11041884124279022}
+{"call": 2419, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8499262928962708, "best_so_far": -0.11041884124279022}
+{"call": 2420, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7848731279373169, "best_so_far": -0.11041884124279022}
+{"call": 2421, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3Cl)C2)cc1", "score": -0.9732270836830139, "best_so_far": -0.11041884124279022}
+{"call": 2422, "smiles": "O=C(Nc1cccc(Cl)c1)[C@H]1CCCN(c2ccccc2F)C1", "score": -0.8880741000175476, "best_so_far": -0.11041884124279022}
+{"call": 2423, "smiles": "O=C(Nc1ccc([O-])cc1)[C@H]1CCCN(c2ccccc2F)C1", "score": -1.0508447885513306, "best_so_far": -0.11041884124279022}
+{"call": 2424, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3F)C2)cc1", "score": -1.0499619245529175, "best_so_far": -0.11041884124279022}
+{"call": 2425, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1326029300689697, "best_so_far": -0.11041884124279022}
+{"call": 2426, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0909892320632935, "best_so_far": -0.11041884124279022}
+{"call": 2427, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0313116312026978, "best_so_far": -0.11041884124279022}
+{"call": 2428, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9551391005516052, "best_so_far": -0.11041884124279022}
+{"call": 2429, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCN3)CC1", "score": -0.7697247862815857, "best_so_far": -0.11041884124279022}
+{"call": 2430, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -0.9312503337860107, "best_so_far": -0.11041884124279022}
+{"call": 2431, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1", "score": -0.8815323710441589, "best_so_far": -0.11041884124279022}
+{"call": 2432, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1", "score": -0.8757109642028809, "best_so_far": -0.11041884124279022}
+{"call": 2433, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(Cl)cc2)cc1", "score": -1.4241752624511719, "best_so_far": -0.11041884124279022}
+{"call": 2434, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)[C@@H]1CC12CCCCC2", "score": -1.4534107446670532, "best_so_far": -0.11041884124279022}
+{"call": 2435, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccncc3Cl)CC2)cc1", "score": -0.9809022545814514, "best_so_far": -0.11041884124279022}
+{"call": 2436, "smiles": "Cc1c(Br)cccc1NC(=O)C1CC[NH+](C2CCCCC2)CC1", "score": -0.800144612789154, "best_so_far": -0.11041884124279022}
+{"call": 2437, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060208082199097, "best_so_far": -0.11041884124279022}
+{"call": 2438, "smiles": "N#Cc1ccc(NC(=O)c2ccn(C3CCCCC3)n2)cc1", "score": -1.1899653673171997, "best_so_far": -0.11041884124279022}
+{"call": 2439, "smiles": "C[C@@H](CCc1ccc(O)cc1)NC(=O)c1ccc(Cl)cc1", "score": -1.436854600906372, "best_so_far": -0.11041884124279022}
+{"call": 2440, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2Cl)CC1", "score": -0.9391775727272034, "best_so_far": -0.11041884124279022}
+{"call": 2441, "smiles": "C[NH+]1CCN(CC2CC[NH+](Cc3ccc(F)cc3)CC2)CC1", "score": -1.4274985790252686, "best_so_far": -0.11041884124279022}
+{"call": 2442, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -0.9153183102607727, "best_so_far": -0.11041884124279022}
+{"call": 2443, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -1.071018934249878, "best_so_far": -0.11041884124279022}
+{"call": 2444, "smiles": "[NH3+]c1cccnc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0048725605010986, "best_so_far": -0.11041884124279022}
+{"call": 2445, "smiles": "Cc1[nH]ccc1C(=O)N[C@H]1C[C@H]([NH+]2CCOCC2)C12CCCC2", "score": -1.1326377391815186, "best_so_far": -0.11041884124279022}
+{"call": 2446, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1513350009918213, "best_so_far": -0.11041884124279022}
+{"call": 2447, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4n3)CC2)cc1", "score": -0.5997951626777649, "best_so_far": -0.11041884124279022}
+{"call": 2448, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)CC1)c1ccc(F)cc1", "score": -1.2469103336334229, "best_so_far": -0.11041884124279022}
+{"call": 2449, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0299746990203857, "best_so_far": -0.11041884124279022}
+{"call": 2450, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.098192811012268, "best_so_far": -0.11041884124279022}
+{"call": 2451, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3ccc(Br)cc3)cs2)s1", "score": -0.7938085794448853, "best_so_far": -0.11041884124279022}
+{"call": 2452, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0794737339019775, "best_so_far": -0.11041884124279022}
+{"call": 2453, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(CC2CCCCC2)CC1", "score": -1.0609591007232666, "best_so_far": -0.11041884124279022}
+{"call": 2454, "smiles": "Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.0761430263519287, "best_so_far": -0.11041884124279022}
+{"call": 2455, "smiles": "C[NH+]1CCC[C@H](CNC(=O)Nc2ccccc2)C1", "score": -1.7103352546691895, "best_so_far": -0.11041884124279022}
+{"call": 2456, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(O)c(F)c3)CC2)cc1C", "score": -0.6707647442817688, "best_so_far": -0.11041884124279022}
+{"call": 2457, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC(N2CCCC2=O)CC1", "score": -0.9961485266685486, "best_so_far": -0.11041884124279022}
+{"call": 2458, "smiles": "Cc1ccccc1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1", "score": -1.0769001245498657, "best_so_far": -0.11041884124279022}
+{"call": 2459, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ncccc3C)CC2)cc1", "score": -1.0002955198287964, "best_so_far": -0.11041884124279022}
+{"call": 2460, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)no1", "score": -1.1057096719741821, "best_so_far": -0.11041884124279022}
+{"call": 2461, "smiles": "O=C(c1cccc(F)c1)N1CCC[C@@H](C(O)=NCc2ccccc2)C1", "score": -1.0703014135360718, "best_so_far": -0.11041884124279022}
+{"call": 2462, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.932677686214447, "best_so_far": -0.11041884124279022}
+{"call": 2463, "smiles": "CC(Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.4267706871032715, "best_so_far": -0.11041884124279022}
+{"call": 2464, "smiles": "Clc1ccc(CNc2ccccc2-c2ccc(Cl)cc2)cc1", "score": -1.0327295064926147, "best_so_far": -0.11041884124279022}
+{"call": 2465, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2O)CC1", "score": -1.0592372417449951, "best_so_far": -0.11041884124279022}
+{"call": 2466, "smiles": "COC(=O)c1ccc(NC(=O)[C@@H]2CCCOC2)cc1", "score": -1.6147608757019043, "best_so_far": -0.11041884124279022}
+{"call": 2467, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9391080737113953, "best_so_far": -0.11041884124279022}
+{"call": 2468, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](CCN2CCOCC2)CC1", "score": -1.2662256956100464, "best_so_far": -0.11041884124279022}
+{"call": 2469, "smiles": "Cc1cnccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9996492266654968, "best_so_far": -0.11041884124279022}
+{"call": 2470, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608287215232849, "best_so_far": -0.11041884124279022}
+{"call": 2471, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5457242131233215, "best_so_far": -0.11041884124279022}
+{"call": 2472, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5750167369842529, "best_so_far": -0.11041884124279022}
+{"call": 2473, "smiles": "Cc1cc(F)ccc1N1CCC(C(=O)Nc2ccccc2)CC1", "score": -1.0527516603469849, "best_so_far": -0.11041884124279022}
+{"call": 2474, "smiles": "N#Cc1ccc(C(=O)Nc2ccc(-c3ncco3)cc2)cc1", "score": -1.3388030529022217, "best_so_far": -0.11041884124279022}
+{"call": 2475, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCOC[C@H]1c1ccccc1", "score": -1.1885607242584229, "best_so_far": -0.11041884124279022}
+{"call": 2476, "smiles": "Cc1ccc(NC(=O)CCc2ccccc2S(C)(=O)=O)cc1", "score": -1.5261292457580566, "best_so_far": -0.11041884124279022}
+{"call": 2477, "smiles": "CS(=O)(=O)C1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1", "score": -1.188746452331543, "best_so_far": -0.11041884124279022}
+{"call": 2478, "smiles": "Cc1ccc(NC(=O)N2CCC(N3CCSCC3)CC2)c(C)c1", "score": -1.0018295049667358, "best_so_far": -0.11041884124279022}
+{"call": 2479, "smiles": "Cc1ccc(C)c(Oc2ccc(C(=O)N3CCOCC3)cc2)c1", "score": -1.3848458528518677, "best_so_far": -0.11041884124279022}
+{"call": 2480, "smiles": "O=C(Nc1ccn(C2CCCCC2)n1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.9864978790283203, "best_so_far": -0.11041884124279022}
+{"call": 2481, "smiles": "C[C@@H]1CCCCCN1C(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1", "score": -1.0217186212539673, "best_so_far": -0.11041884124279022}
+{"call": 2482, "smiles": "O=C([C@H]1CCc2ccc(F)cc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.47341176867485046, "best_so_far": -0.11041884124279022}
+{"call": 2483, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3484729528427124, "best_so_far": -0.11041884124279022}
+{"call": 2484, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.008665919303894, "best_so_far": -0.11041884124279022}
+{"call": 2485, "smiles": "O=C(Nc1ccccc1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -1.0272988080978394, "best_so_far": -0.11041884124279022}
+{"call": 2486, "smiles": "CCN1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1", "score": -0.9839048981666565, "best_so_far": -0.11041884124279022}
+{"call": 2487, "smiles": "Cc1nc(-c2ccccc2)ccc1NC(=O)c1ccc(Cl)cc1", "score": -0.8820828795433044, "best_so_far": -0.11041884124279022}
+{"call": 2488, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.2399226427078247, "best_so_far": -0.11041884124279022}
+{"call": 2489, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.43602454662323, "best_so_far": -0.11041884124279022}
+{"call": 2490, "smiles": "O=C(Cn1nnc2ccccc2c1=O)OCc1ccccc1", "score": -1.162903904914856, "best_so_far": -0.11041884124279022}
+{"call": 2491, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700010061264038, "best_so_far": -0.11041884124279022}
+{"call": 2492, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.173635482788086, "best_so_far": -0.11041884124279022}
+{"call": 2493, "smiles": "O=C(Nc1cncc(F)c1)c1ccc(N2CCCC2=O)cc1", "score": -1.0754376649856567, "best_so_far": -0.11041884124279022}
+{"call": 2494, "smiles": "C[NH+]1CCCC[C@H](C(=O)NC2CCN(c3ccccc3)CC2)C1", "score": -1.2965925931930542, "best_so_far": -0.11041884124279022}
+{"call": 2495, "smiles": "Cc1cc(O)ccc1NC(=O)N1CCCC[C@H]1c1ccccc1", "score": -1.091694712638855, "best_so_far": -0.11041884124279022}
+{"call": 2496, "smiles": "Cc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)no1", "score": -1.1001598834991455, "best_so_far": -0.11041884124279022}
+{"call": 2497, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5947034358978271, "best_so_far": -0.11041884124279022}
+{"call": 2498, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1957029104232788, "best_so_far": -0.11041884124279022}
+{"call": 2499, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34550172090530396, "best_so_far": -0.11041884124279022}
+{"call": 2500, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1", "score": -1.0315845012664795, "best_so_far": -0.11041884124279022}
+{"call": 2501, "smiles": "CCN1CCC([NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)CC1", "score": -1.098655343055725, "best_so_far": -0.11041884124279022}
+{"call": 2502, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -0.9581825733184814, "best_so_far": -0.11041884124279022}
+{"call": 2503, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5036555528640747, "best_so_far": -0.11041884124279022}
+{"call": 2504, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.978760302066803, "best_so_far": -0.11041884124279022}
+{"call": 2505, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1", "score": -0.5362644791603088, "best_so_far": -0.11041884124279022}
+{"call": 2506, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c(C)c1", "score": -0.7186799645423889, "best_so_far": -0.11041884124279022}
+{"call": 2507, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "score": -0.671289324760437, "best_so_far": -0.11041884124279022}
+{"call": 2508, "smiles": "O=C(c1ccc(O)cc1)N1CCNCC1", "score": -1.7128527164459229, "best_so_far": -0.11041884124279022}
+{"call": 2509, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H](C)C(F)(F)F)CC2)cc1", "score": -0.846601128578186, "best_so_far": -0.11041884124279022}
+{"call": 2510, "smiles": "Cc1ccc(N2CCN(C(=O)[C@H]3CCCC4(CC[NH2+]CC4)C3)CC2)cc1", "score": -0.9727148413658142, "best_so_far": -0.11041884124279022}
+{"call": 2511, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.67369544506073, "best_so_far": -0.11041884124279022}
+{"call": 2512, "smiles": "CC(C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1)C(F)(F)F", "score": -0.6271274089813232, "best_so_far": -0.11041884124279022}
+{"call": 2513, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9326585531234741, "best_so_far": -0.11041884124279022}
+{"call": 2514, "smiles": "Nc1ccccc1C(=O)N[C@H]1CC(=O)N(c2ccccc2)C1", "score": -1.1906906366348267, "best_so_far": -0.11041884124279022}
+{"call": 2515, "smiles": "O=C(Nc1ccc(F)cc1O)c1cccc(-c2ccccc2)c1", "score": -1.126242756843567, "best_so_far": -0.11041884124279022}
+{"call": 2516, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9753316044807434, "best_so_far": -0.11041884124279022}
+{"call": 2517, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.131300687789917, "best_so_far": -0.11041884124279022}
+{"call": 2518, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0440115928649902, "best_so_far": -0.11041884124279022}
+{"call": 2519, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.1108354330062866, "best_so_far": -0.11041884124279022}
+{"call": 2520, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.2828739881515503, "best_so_far": -0.11041884124279022}
+{"call": 2521, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -1.024932861328125, "best_so_far": -0.11041884124279022}
+{"call": 2522, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.0615075826644897, "best_so_far": -0.11041884124279022}
+{"call": 2523, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5904741883277893, "best_so_far": -0.11041884124279022}
+{"call": 2524, "smiles": "O=C(c1ccncc1)N1CCN(CCc2ccc(Cl)cc2)CC1", "score": -1.1792538166046143, "best_so_far": -0.11041884124279022}
+{"call": 2525, "smiles": "O=C(Nc1cnn(C2CCCCC2)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0208570957183838, "best_so_far": -0.11041884124279022}
+{"call": 2526, "smiles": "Nc1cc(F)ccc1NC(=O)C1CC[NH+](C2CCOCC2)CC1", "score": -0.9921388626098633, "best_so_far": -0.11041884124279022}
+{"call": 2527, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c(Br)c1", "score": -0.880660891532898, "best_so_far": -0.11041884124279022}
+{"call": 2528, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H]([NH+]3CCCCC3)C2)c(Cl)c1", "score": -0.9199607372283936, "best_so_far": -0.11041884124279022}
+{"call": 2529, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5251232981681824, "best_so_far": -0.11041884124279022}
+{"call": 2530, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5604684352874756, "best_so_far": -0.11041884124279022}
+{"call": 2531, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5186924338340759, "best_so_far": -0.11041884124279022}
+{"call": 2532, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.528823971748352, "best_so_far": -0.11041884124279022}
+{"call": 2533, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842387676239014, "best_so_far": -0.11041884124279022}
+{"call": 2534, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5314168334007263, "best_so_far": -0.11041884124279022}
+{"call": 2535, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8260084986686707, "best_so_far": -0.11041884124279022}
+{"call": 2536, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -0.8974214196205139, "best_so_far": -0.11041884124279022}
+{"call": 2537, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(c2ccc(F)c3ccccc23)CC1", "score": -0.42104706168174744, "best_so_far": -0.11041884124279022}
+{"call": 2538, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2cc(F)c(F)c(Cl)c2)CC1", "score": -0.39900508522987366, "best_so_far": -0.11041884124279022}
+{"call": 2539, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc3cc(Cl)ccc3c2)CC1", "score": -0.5311259627342224, "best_so_far": -0.11041884124279022}
+{"call": 2540, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0110632181167603, "best_so_far": -0.11041884124279022}
+{"call": 2541, "smiles": "O=C(c1ccc([O-])c2cccnc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.41034194827079773, "best_so_far": -0.11041884124279022}
+{"call": 2542, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7022016048431396, "best_so_far": -0.11041884124279022}
+{"call": 2543, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc12", "score": -0.5057440996170044, "best_so_far": -0.11041884124279022}
+{"call": 2544, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3552955985069275, "best_so_far": -0.11041884124279022}
+{"call": 2545, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.31783825159072876, "best_so_far": -0.11041884124279022}
+{"call": 2546, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5331716537475586, "best_so_far": -0.11041884124279022}
+{"call": 2547, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45453572273254395, "best_so_far": -0.11041884124279022}
+{"call": 2548, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.5225262641906738, "best_so_far": -0.11041884124279022}
+{"call": 2549, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)[C@H](C)C(C)(C)C)CC2)c1", "score": -0.8987866044044495, "best_so_far": -0.11041884124279022}
+{"call": 2550, "smiles": "Cc1cccc(C(=O)N2CCNCC2)c1", "score": -1.703670620918274, "best_so_far": -0.11041884124279022}
+{"call": 2551, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)[C@H]([NH3+])C(C)(C)C)CC2)c1", "score": -0.9030789732933044, "best_so_far": -0.11041884124279022}
+{"call": 2552, "smiles": "Nc1cccc(C(=O)N2CCNCC2)c1", "score": -1.6838011741638184, "best_so_far": -0.11041884124279022}
+{"call": 2553, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "score": -0.7657256126403809, "best_so_far": -0.11041884124279022}
+{"call": 2554, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1", "score": -0.6683095693588257, "best_so_far": -0.11041884124279022}
+{"call": 2555, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1", "score": -0.9347354769706726, "best_so_far": -0.11041884124279022}
+{"call": 2556, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "score": -0.7427504658699036, "best_so_far": -0.11041884124279022}
+{"call": 2557, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1", "score": -0.6529650688171387, "best_so_far": -0.11041884124279022}
+{"call": 2558, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(Cl)cc2F)CC1", "score": -0.5272001624107361, "best_so_far": -0.11041884124279022}
+{"call": 2559, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.5229030847549438, "best_so_far": -0.11041884124279022}
+{"call": 2560, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.586528480052948, "best_so_far": -0.11041884124279022}
+{"call": 2561, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.9339224100112915, "best_so_far": -0.11041884124279022}
+{"call": 2562, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.0122431516647339, "best_so_far": -0.11041884124279022}
+{"call": 2563, "smiles": "C[C@H]1CCCCCN1C(=O)N[C@@H]1CCO[C@@H]1c1cccc(F)c1", "score": -1.0627108812332153, "best_so_far": -0.11041884124279022}
+{"call": 2564, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2090373039245605, "best_so_far": -0.11041884124279022}
+{"call": 2565, "smiles": "C[C@@H]1Cc2cccc(CNC(=O)c3ccc(N)cc3)c2O1", "score": -1.1490461826324463, "best_so_far": -0.11041884124279022}
+{"call": 2566, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5841845870018005, "best_so_far": -0.11041884124279022}
+{"call": 2567, "smiles": "CC1(C)CN(C(=O)NCc2ccc(F)cc2)C[C@H]1O", "score": -1.4347964525222778, "best_so_far": -0.11041884124279022}
+{"call": 2568, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccn(C)n3)C2)s1", "score": -0.9883469939231873, "best_so_far": -0.11041884124279022}
+{"call": 2569, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2nc[nH]c2c1", "score": -1.0728152990341187, "best_so_far": -0.11041884124279022}
+{"call": 2570, "smiles": "Cc1ccc(N2CCC[C@@H](NC(=O)[C@H]3CCCC[NH+]3C)C2)cc1", "score": -1.0596319437026978, "best_so_far": -0.11041884124279022}
+{"call": 2571, "smiles": "O=C(NC1CCN(c2ncccc2F)CC1)c1ccc(Cl)cc1", "score": -0.7971088886260986, "best_so_far": -0.11041884124279022}
+{"call": 2572, "smiles": "CC[C@H](F)C(=O)N1CCC[C@@]2(CCN(C(=O)c3ccccc3F)C2)C1", "score": -0.778159499168396, "best_so_far": -0.11041884124279022}
+{"call": 2573, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0188907384872437, "best_so_far": -0.11041884124279022}
+{"call": 2574, "smiles": "CC(C)(C)CC(=O)N1CCC(NCc2ccccn2)CC1", "score": -1.441619873046875, "best_so_far": -0.11041884124279022}
+{"call": 2575, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.366063117980957, "best_so_far": -0.11041884124279022}
+{"call": 2576, "smiles": "Cc1cccc(-c2ccccc2)c1NCc1ccc(Br)cc1", "score": -1.0702593326568604, "best_so_far": -0.11041884124279022}
+{"call": 2577, "smiles": "O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(O)cc1", "score": -1.3867582082748413, "best_so_far": -0.11041884124279022}
+{"call": 2578, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7643616199493408, "best_so_far": -0.11041884124279022}
+{"call": 2579, "smiles": "Cc1cc(C(=O)NCc2ccc(F)cc2Cl)c(C)nc1C", "score": -0.398480623960495, "best_so_far": -0.11041884124279022}
+{"call": 2580, "smiles": "Clc1ccc(NCc2ccc(N3CCCCC3)cc2)cc1Cl", "score": -0.8967786431312561, "best_so_far": -0.11041884124279022}
+{"call": 2581, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)CC1)c1ccccc1", "score": -1.2033129930496216, "best_so_far": -0.11041884124279022}
+{"call": 2582, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.1556707620620728, "best_so_far": -0.11041884124279022}
+{"call": 2583, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9493535161018372, "best_so_far": -0.11041884124279022}
+{"call": 2584, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]([NH+]3CCOCC3)CC2)cc1", "score": -1.363224983215332, "best_so_far": -0.11041884124279022}
+{"call": 2585, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.277703046798706, "best_so_far": -0.11041884124279022}
+{"call": 2586, "smiles": "[NH3+]CC1CCC(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)CC1", "score": -0.872059166431427, "best_so_far": -0.11041884124279022}
+{"call": 2587, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1csc2ccccc12", "score": -1.0047242641448975, "best_so_far": -0.11041884124279022}
+{"call": 2588, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1cccc(N2CCOCC2)c1", "score": -0.9430922865867615, "best_so_far": -0.11041884124279022}
+{"call": 2589, "smiles": "CC1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3579418659210205, "best_so_far": -0.11041884124279022}
+{"call": 2590, "smiles": "CC[C@H]1C[C@H](CNC(=O)c2cc(C)[nH]n2)CCO1", "score": -1.582484245300293, "best_so_far": -0.11041884124279022}
+{"call": 2591, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n1", "score": -1.0159443616867065, "best_so_far": -0.11041884124279022}
+{"call": 2592, "smiles": "Nc1ccc(C(=O)NCCc2ccc(F)c(F)c2)c(Cl)c1", "score": -0.7396892309188843, "best_so_far": -0.11041884124279022}
+{"call": 2593, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.617488980293274, "best_so_far": -0.11041884124279022}
+{"call": 2594, "smiles": "CCOc1ccc(C(=O)Nc2n[nH]c(C)n2)cc1", "score": -1.4043161869049072, "best_so_far": -0.11041884124279022}
+{"call": 2595, "smiles": "COc1ccc(NC(=O)Nc2nnc(C)s2)cc1", "score": -1.3561506271362305, "best_so_far": -0.11041884124279022}
+{"call": 2596, "smiles": "Cc1ccc(C(=O)NCc2ccc(O)cc2O)c(C)c1C", "score": -0.848207950592041, "best_so_far": -0.11041884124279022}
+{"call": 2597, "smiles": "Cc1cc(N)ccc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.1708847284317017, "best_so_far": -0.11041884124279022}
+{"call": 2598, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.730596125125885, "best_so_far": -0.11041884124279022}
+{"call": 2599, "smiles": "O=C(c1cccc(O)c1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -1.074530839920044, "best_so_far": -0.11041884124279022}
+{"call": 2600, "smiles": "Cc1cc(F)cc(Br)c1C(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5689998269081116, "best_so_far": -0.11041884124279022}
+{"call": 2601, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2336184978485107, "best_so_far": -0.11041884124279022}
+{"call": 2602, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2576550245285034, "best_so_far": -0.11041884124279022}
+{"call": 2603, "smiles": "O=C(c1ccc(Cl)nc1)N1CC[NH+](CCc2ccccc2)CC1", "score": -1.1597760915756226, "best_so_far": -0.11041884124279022}
+{"call": 2604, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.4341988563537598, "best_so_far": -0.11041884124279022}
+{"call": 2605, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4cccnc34)CC2)cc1", "score": -0.5471900701522827, "best_so_far": -0.11041884124279022}
+{"call": 2606, "smiles": "O=C(Nc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CCC1", "score": -1.2804769277572632, "best_so_far": -0.11041884124279022}
+{"call": 2607, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1F", "score": -0.9769483208656311, "best_so_far": -0.11041884124279022}
+{"call": 2608, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5562474727630615, "best_so_far": -0.11041884124279022}
+{"call": 2609, "smiles": "O=C(Nc1ccc2ncoc2c1)c1ccc(N2CCCC2)nc1", "score": -0.9648950099945068, "best_so_far": -0.11041884124279022}
+{"call": 2610, "smiles": "C[C@@H]1C[NH+](C[C@H](C)NC(=O)c2ccccc2F)C[C@H](C)O1", "score": -1.2673699855804443, "best_so_far": -0.11041884124279022}
+{"call": 2611, "smiles": "C[C@@H]1CCCCN1C(=O)c1ccc(Oc2ccccc2)c(F)c1", "score": -1.1992945671081543, "best_so_far": -0.11041884124279022}
+{"call": 2612, "smiles": "CC1(C)CCC1C(=O)N1CCC2(CCN(c3ccc(Br)cc3)C2)C1", "score": -0.7580828666687012, "best_so_far": -0.11041884124279022}
+{"call": 2613, "smiles": "O=C(C1CCOCC1)N1CC[NH+](Cc2ccc(Cl)cc2F)CC1", "score": -0.915790855884552, "best_so_far": -0.11041884124279022}
+{"call": 2614, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC(c2ccccc2)CC1", "score": -0.8798167109489441, "best_so_far": -0.11041884124279022}
+{"call": 2615, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.143686294555664, "best_so_far": -0.11041884124279022}
+{"call": 2616, "smiles": "Cc1cc(Cl)ccc1N1CCN(C(=O)NC2CCOCC2)CC1", "score": -1.0608679056167603, "best_so_far": -0.11041884124279022}
+{"call": 2617, "smiles": "Cc1ccc([C@@H]2CC[C@H](NC(=O)c3cnn(C)c3)C2)cc1", "score": -1.161334753036499, "best_so_far": -0.11041884124279022}
+{"call": 2618, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9492886066436768, "best_so_far": -0.11041884124279022}
+{"call": 2619, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023166179656982, "best_so_far": -0.11041884124279022}
+{"call": 2620, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5853769779205322, "best_so_far": -0.11041884124279022}
+{"call": 2621, "smiles": "CCC(C)(C(=O)O)c1ccc(OCC2CCCCC2)cc1", "score": -1.548912525177002, "best_so_far": -0.11041884124279022}
+{"call": 2622, "smiles": "c1ccc(N2CC[NH+](Cc3nnnn3C3CCCCC3)CC2)cc1", "score": -0.9963378310203552, "best_so_far": -0.11041884124279022}
+{"call": 2623, "smiles": "Clc1ccc(CNc2ccc(N3CCCCC3)nc2)cc1Cl", "score": -0.7994086742401123, "best_so_far": -0.11041884124279022}
+{"call": 2624, "smiles": "CC(C)[C@@H](C(=O)NC[C@@H]1CCCCO1)c1cccc(Br)c1", "score": -1.3827571868896484, "best_so_far": -0.11041884124279022}
+{"call": 2625, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39827030897140503, "best_so_far": -0.11041884124279022}
+{"call": 2626, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3923954665660858, "best_so_far": -0.11041884124279022}
+{"call": 2627, "smiles": "O=C(c1ccc2ccc(S)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.47228050231933594, "best_so_far": -0.11041884124279022}
+{"call": 2628, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45907893776893616, "best_so_far": -0.11041884124279022}
+{"call": 2629, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc2c1", "score": -0.4628041684627533, "best_so_far": -0.11041884124279022}
+{"call": 2630, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4621250033378601, "best_so_far": -0.11041884124279022}
+{"call": 2631, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.6515379548072815, "best_so_far": -0.11041884124279022}
+{"call": 2632, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5749245882034302, "best_so_far": -0.11041884124279022}
+{"call": 2633, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0445784330368042, "best_so_far": -0.11041884124279022}
+{"call": 2634, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3548664152622223, "best_so_far": -0.11041884124279022}
+{"call": 2635, "smiles": "O=C(Nc1ccc(Cl)cc1O)N1CCN(c2ccccc2)CC1", "score": -1.0317209959030151, "best_so_far": -0.11041884124279022}
+{"call": 2636, "smiles": "Nc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9643706679344177, "best_so_far": -0.11041884124279022}
+{"call": 2637, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5304834246635437, "best_so_far": -0.11041884124279022}
+{"call": 2638, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0844999551773071, "best_so_far": -0.11041884124279022}
+{"call": 2639, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -1.1480159759521484, "best_so_far": -0.11041884124279022}
+{"call": 2640, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.44913598895072937, "best_so_far": -0.11041884124279022}
+{"call": 2641, "smiles": "Cc1ccccc1C(=O)N1CCN(C(=O)CC2CCc3ccccc32)CC1", "score": -0.6978384256362915, "best_so_far": -0.11041884124279022}
+{"call": 2642, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -0.9368134140968323, "best_so_far": -0.11041884124279022}
+{"call": 2643, "smiles": "CNc1ccccc1C(=O)N1CCN(C(=O)CC(C)C)CC1", "score": -1.0953506231307983, "best_so_far": -0.11041884124279022}
+{"call": 2644, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1", "score": -0.8767461776733398, "best_so_far": -0.11041884124279022}
+{"call": 2645, "smiles": "O=C(C1CCC=CCC1)N1CCC2(CCN(c3ccc(F)cc3)C2)C1", "score": -1.0937167406082153, "best_so_far": -0.11041884124279022}
+{"call": 2646, "smiles": "O=C(C1CCC=CCC1)N1CCC2(CCN(c3ccc(F)cc3)C2)C1", "score": -1.1061145067214966, "best_so_far": -0.11041884124279022}
+{"call": 2647, "smiles": "CC(C)CC(=O)N1CCCC2(CCN(C(=O)C3CCCCCC3)C2)C1", "score": -1.0700693130493164, "best_so_far": -0.11041884124279022}
+{"call": 2648, "smiles": "CC(C)(C)C(=O)N1CCCC2(CCN(C(=O)C3CCCCCC3)C2)C1", "score": -1.018188238143921, "best_so_far": -0.11041884124279022}
+{"call": 2649, "smiles": "Cc1nc(NCc2ccc(N3CCCCC3)cc2)ccc1Br", "score": -0.8769729137420654, "best_so_far": -0.11041884124279022}
+{"call": 2650, "smiles": "Cc1ccc(NCc2ccc(N3CCCCC3)cc2)cc1C", "score": -1.263454794883728, "best_so_far": -0.11041884124279022}
+{"call": 2651, "smiles": "Fc1ccc(NCc2ccc(N3CCCCC3)cc2)cc1F", "score": -1.0407772064208984, "best_so_far": -0.11041884124279022}
+{"call": 2652, "smiles": "Cc1cc(NCc2ccc(Br)cc2)ccc1C1CCCCC1", "score": -1.1726404428482056, "best_so_far": -0.11041884124279022}
+{"call": 2653, "smiles": "Cc1c[nH]c(C)c1C(=O)NCc1ccc2c(c1)CCCN2", "score": -0.9200878143310547, "best_so_far": -0.11041884124279022}
+{"call": 2654, "smiles": "Cc1cc(C)c(C(=O)NCc2ccc(Br)cc2F)c(C)c1", "score": -0.6191690564155579, "best_so_far": -0.11041884124279022}
+{"call": 2655, "smiles": "Cc1ccc(CNC(=O)c2cc(Br)c(S)nc2C)c(Cl)c1", "score": -0.27464503049850464, "best_so_far": -0.11041884124279022}
+{"call": 2656, "smiles": "Cc1nc(C)c(C(=O)NCc2ccc(N)cc2C)c(C)n1", "score": -0.46130359172821045, "best_so_far": -0.11041884124279022}
+{"call": 2657, "smiles": "Cc1ccc(CNC(=O)c2cc(C)c(O)nc2C)c(F)c1", "score": -0.746137261390686, "best_so_far": -0.11041884124279022}
+{"call": 2658, "smiles": "Cc1cc(C)c(C(=O)NCc2ccc(Br)cc2Br)c(C)n1", "score": -0.3588331341743469, "best_so_far": -0.11041884124279022}
+{"call": 2659, "smiles": "Cc1c(Br)cc(F)cc1C(=O)NCc1ccc(F)cc1F", "score": -0.39968425035476685, "best_so_far": -0.11041884124279022}
+{"call": 2660, "smiles": "Cc1nc(C)c(C(=O)NCc2ccc(F)cc2F)c(C)n1", "score": -0.4671016037464142, "best_so_far": -0.11041884124279022}
+{"call": 2661, "smiles": "Cc1cc(F)cc(F)c1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43312132358551025, "best_so_far": -0.11041884124279022}
+{"call": 2662, "smiles": "Cc1cc(F)cc(F)c1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44820931553840637, "best_so_far": -0.11041884124279022}
+{"call": 2663, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(Cl)c(F)cc3F)CC2)cc1", "score": -0.34437236189842224, "best_so_far": -0.11041884124279022}
+{"call": 2664, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5994445085525513, "best_so_far": -0.11041884124279022}
+{"call": 2665, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45845410227775574, "best_so_far": -0.11041884124279022}
+{"call": 2666, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3501984179019928, "best_so_far": -0.11041884124279022}
+{"call": 2667, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49481087923049927, "best_so_far": -0.11041884124279022}
+{"call": 2668, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8839631676673889, "best_so_far": -0.11041884124279022}
+{"call": 2669, "smiles": "O=C(c1cccc2nc(O)ccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547181963920593, "best_so_far": -0.11041884124279022}
+{"call": 2670, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8146541118621826, "best_so_far": -0.11041884124279022}
+{"call": 2671, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40859732031822205, "best_so_far": -0.11041884124279022}
+{"call": 2672, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7672532796859741, "best_so_far": -0.11041884124279022}
+{"call": 2673, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.6196973323822021, "best_so_far": -0.11041884124279022}
+{"call": 2674, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5231149792671204, "best_so_far": -0.11041884124279022}
+{"call": 2675, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4034901261329651, "best_so_far": -0.11041884124279022}
+{"call": 2676, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5531381964683533, "best_so_far": -0.11041884124279022}
+{"call": 2677, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.604528546333313, "best_so_far": -0.11041884124279022}
+{"call": 2678, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ncccc12", "score": -0.3834531903266907, "best_so_far": -0.11041884124279022}
+{"call": 2679, "smiles": "O=C(c1ccc2ncc(O)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5982902646064758, "best_so_far": -0.11041884124279022}
+{"call": 2680, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6918686628341675, "best_so_far": -0.11041884124279022}
+{"call": 2681, "smiles": "Cc1cc(C)c(C(=O)NCc2ccc(Br)cc2C)cc1C", "score": -0.6583486795425415, "best_so_far": -0.11041884124279022}
+{"call": 2682, "smiles": "Cc1cc(C)c(C(=O)NCc2ccc(Cl)cc2F)c(C)n1", "score": -0.47659435868263245, "best_so_far": -0.11041884124279022}
+{"call": 2683, "smiles": "Cc1cc(Br)ccc1CNC(=O)N1C[C@@H](C)O[C@@H](C)[C@H]1C", "score": -0.8273300528526306, "best_so_far": -0.11041884124279022}
+{"call": 2684, "smiles": "C[C@@H]1CN(C(=O)NCc2ccc(F)cc2F)[C@@H](C)[C@@H](C)O1", "score": -0.8562928438186646, "best_so_far": -0.11041884124279022}
+{"call": 2685, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc4ccccc4nc3C)CC2)cc1", "score": -0.6043773889541626, "best_so_far": -0.11041884124279022}
+{"call": 2686, "smiles": "Cc1cc(C)c(C(=O)N2CCN(c3ccc(O)cc3)CC2)c(C)c1", "score": -0.7360135912895203, "best_so_far": -0.11041884124279022}
+{"call": 2687, "smiles": "O=C(c1ccc(F)c(F)c1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3530959188938141, "best_so_far": -0.11041884124279022}
+{"call": 2688, "smiles": "Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1", "score": -0.6076635718345642, "best_so_far": -0.11041884124279022}
+{"call": 2689, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1704002618789673, "best_so_far": -0.11041884124279022}
+{"call": 2690, "smiles": "Nc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1", "score": -1.3310202360153198, "best_so_far": -0.11041884124279022}
+{"call": 2691, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.351877212524414, "best_so_far": -0.11041884124279022}
+{"call": 2692, "smiles": "Nc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.479284405708313, "best_so_far": -0.11041884124279022}
+{"call": 2693, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(C3CCCCC3)CC2)cc1", "score": -0.962774395942688, "best_so_far": -0.11041884124279022}
+{"call": 2694, "smiles": "O=C(N[C@H]1CCN(c2ccc(O)cc2)C1)[C@H]1CC[C@@H](F)C1", "score": -1.1402209997177124, "best_so_far": -0.11041884124279022}
+{"call": 2695, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1933832168579102, "best_so_far": -0.11041884124279022}
+{"call": 2696, "smiles": "O=C(c1ccc(F)cc1)N1CCC[C@H]1C[NH+]1CC[C@H](O)C1", "score": -1.2246894836425781, "best_so_far": -0.11041884124279022}
+{"call": 2697, "smiles": "O=C(NC1(c2ccc(Cl)cc2)CCOCC1)c1ccccc1F", "score": -1.2837555408477783, "best_so_far": -0.11041884124279022}
+{"call": 2698, "smiles": "Oc1ccccc1-n1c(OCc2ccccc2)nc2ccccc21", "score": -1.064101219177246, "best_so_far": -0.11041884124279022}
+{"call": 2699, "smiles": "Oc1cc(OCc2ccccc2)nc(-c2ccc(Cl)cc2)n1", "score": -1.0970301628112793, "best_so_far": -0.11041884124279022}
+{"call": 2700, "smiles": "O=C(Nc1ccc(F)cc1F)C1CC[NH+](C2CCCCC2)CC1", "score": -0.8059144616127014, "best_so_far": -0.11041884124279022}
+{"call": 2701, "smiles": "CC(C)(C)c1ccc(NCc2cc(Cl)cc(Br)c2)cc1", "score": -0.9169909358024597, "best_so_far": -0.11041884124279022}
+{"call": 2702, "smiles": "CC(C)CC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.3071242570877075, "best_so_far": -0.11041884124279022}
+{"call": 2703, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.1805418729782104, "best_so_far": -0.11041884124279022}
+{"call": 2704, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5150119066238403, "best_so_far": -0.11041884124279022}
+{"call": 2705, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cn2)cc1", "score": -1.0503029823303223, "best_so_far": -0.11041884124279022}
+{"call": 2706, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382921934127808, "best_so_far": -0.11041884124279022}
+{"call": 2707, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608464539051056, "best_so_far": -0.11041884124279022}
+{"call": 2708, "smiles": "Cc1cc(C)cc(NC(=O)N[C@H]2C[C@@H]2C2CCOCC2)c1", "score": -1.294710397720337, "best_so_far": -0.11041884124279022}
+{"call": 2709, "smiles": "COc1cccnc1N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.9644618630409241, "best_so_far": -0.11041884124279022}
+{"call": 2710, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.2061219215393066, "best_so_far": -0.11041884124279022}
+{"call": 2711, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2910410165786743, "best_so_far": -0.11041884124279022}
+{"call": 2712, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898256063461304, "best_so_far": -0.11041884124279022}
+{"call": 2713, "smiles": "O=C(NCc1cc2ccccc2s1)N1CCC2(CCC2)C1", "score": -1.2684720754623413, "best_so_far": -0.11041884124279022}
+{"call": 2714, "smiles": "CC[C@@H]1CCCN(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)C1", "score": -1.1977540254592896, "best_so_far": -0.11041884124279022}
+{"call": 2715, "smiles": "O=C(Nc1ccccc1)C(O)=Nc1cccnc1-c1cccc(Cl)c1", "score": -0.942428708076477, "best_so_far": -0.11041884124279022}
+{"call": 2716, "smiles": "O=C(NC1CCCCCC1)c1ccc(C(F)(F)F)c(Cl)c1", "score": -0.8392605185508728, "best_so_far": -0.11041884124279022}
+{"call": 2717, "smiles": "Cc1cc(CN2CCN(Cc3ccccc3)CC2)ccc1F", "score": -1.325430154800415, "best_so_far": -0.11041884124279022}
+{"call": 2718, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8997087478637695, "best_so_far": -0.11041884124279022}
+{"call": 2719, "smiles": "Fc1ccc(C[NH+]2CCC(Oc3ccc(F)cc3)CC2)cc1", "score": -1.358789324760437, "best_so_far": -0.11041884124279022}
+{"call": 2720, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -1.026859164237976, "best_so_far": -0.11041884124279022}
+{"call": 2721, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.1414192914962769, "best_so_far": -0.11041884124279022}
+{"call": 2722, "smiles": "O=C(c1ccc2ncc(O)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.598365843296051, "best_so_far": -0.11041884124279022}
+{"call": 2723, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.0933676958084106, "best_so_far": -0.11041884124279022}
+{"call": 2724, "smiles": "O=C(c1ccccc1O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "score": -0.8165307641029358, "best_so_far": -0.11041884124279022}
+{"call": 2725, "smiles": "CN1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccccc3F)CC2)C1", "score": -1.0132726430892944, "best_so_far": -0.11041884124279022}
+{"call": 2726, "smiles": "Cc1ccccc1C(=O)NC1CC[NH+]([C@@H]2CCC[NH+](C)C2)CC1", "score": -1.173234224319458, "best_so_far": -0.11041884124279022}
+{"call": 2727, "smiles": "C[NH+]1CCC[C@H](C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)C1", "score": -0.964479923248291, "best_so_far": -0.11041884124279022}
+{"call": 2728, "smiles": "C[C@@H]1CCCC[C@H]1C[NH+]1CCN(C(=O)[C@H]2CCC[NH+](C)C2)CC1", "score": -1.046372413635254, "best_so_far": -0.11041884124279022}
+{"call": 2729, "smiles": "COc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1Cl", "score": -1.358649730682373, "best_so_far": -0.11041884124279022}
+{"call": 2730, "smiles": "C[NH+]1CC[C@H](NC(=O)c2ccc(-c3nn[n-]n3)c(Cl)c2)C1", "score": -0.709766149520874, "best_so_far": -0.11041884124279022}
+{"call": 2731, "smiles": "C[NH+]1CCC(OCc2ccc(C(F)(F)F)c(Cl)c2)CC1", "score": -0.9187096357345581, "best_so_far": -0.11041884124279022}
+{"call": 2732, "smiles": "Cc1ccoc1C(=O)Nc1ccc(-c2nn[n-]n2)c(Cl)c1", "score": -0.8151572942733765, "best_so_far": -0.11041884124279022}
+{"call": 2733, "smiles": "Cc1cc(C)nc(N[C@H]2CCC[NH+](Cc3ccccc3)C2)n1", "score": -1.0957791805267334, "best_so_far": -0.11041884124279022}
+{"call": 2734, "smiles": "CC1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.357060432434082, "best_so_far": -0.11041884124279022}
+{"call": 2735, "smiles": "C[NH+]1CCC[C@H](NC(=O)NCc2ccccc2)C1", "score": -1.6737161874771118, "best_so_far": -0.11041884124279022}
+{"call": 2736, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.0074398517608643, "best_so_far": -0.11041884124279022}
+{"call": 2737, "smiles": "CC(=O)c1ccc(C(=O)NC2(C)CC[NH+](C)CC2)cc1", "score": -1.4298994541168213, "best_so_far": -0.11041884124279022}
+{"call": 2738, "smiles": "CC(C)c1ccc(CC(=O)Nc2ccc(F)cc2Cl)cc1", "score": -0.936729371547699, "best_so_far": -0.11041884124279022}
+{"call": 2739, "smiles": "CCC(C)(C)C(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.5746314525604248, "best_so_far": -0.11041884124279022}
+{"call": 2740, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.3036036491394043, "best_so_far": -0.11041884124279022}
+{"call": 2741, "smiles": "O=C(c1cccc(F)c1)N1CCN(C(=O)C2CCCO2)CC1", "score": -1.1559699773788452, "best_so_far": -0.11041884124279022}
+{"call": 2742, "smiles": "Oc1cccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)c1", "score": -1.4469506740570068, "best_so_far": -0.11041884124279022}
+{"call": 2743, "smiles": "Cc1cccc(C(=O)N2CCC[C@H](Nc3ccccc3)CC2)c1", "score": -1.380896806716919, "best_so_far": -0.11041884124279022}
+{"call": 2744, "smiles": "Fc1cccc(N2CCC(COc3ccc(Cl)cc3)CC2)c1", "score": -1.3021957874298096, "best_so_far": -0.11041884124279022}
+{"call": 2745, "smiles": "C[C@H](C1CCCCC1)N1CCN(C(=O)c2cccc(Br)c2)CC1", "score": -0.8910732865333557, "best_so_far": -0.11041884124279022}
+{"call": 2746, "smiles": "CS(=O)(=O)C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.109675645828247, "best_so_far": -0.11041884124279022}
+{"call": 2747, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9735970497131348, "best_so_far": -0.11041884124279022}
+{"call": 2748, "smiles": "Nc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.8300561904907227, "best_so_far": -0.11041884124279022}
+{"call": 2749, "smiles": "COc1cc(O)ccc1C(=O)N1CCC(c2ccccc2)CC1", "score": -1.1228288412094116, "best_so_far": -0.11041884124279022}
+{"call": 2750, "smiles": "COc1ccc(OC)c(C(=O)N2CCC(OC)CC2)c1", "score": -1.408265233039856, "best_so_far": -0.11041884124279022}
+{"call": 2751, "smiles": "COc1ccc(Cl)cc1N1CCN(C(=O)c2ccsc2C)CC1", "score": -0.6815497279167175, "best_so_far": -0.11041884124279022}
+{"call": 2752, "smiles": "CC[NH+]1CCN(C(=O)c2cc(OC)ccc2OC)CC1", "score": -1.374066948890686, "best_so_far": -0.11041884124279022}
+{"call": 2753, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.40374666452407837, "best_so_far": -0.11041884124279022}
+{"call": 2754, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0899862051010132, "best_so_far": -0.11041884124279022}
+{"call": 2755, "smiles": "Nc1cccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)c1", "score": -0.9479530453681946, "best_so_far": -0.11041884124279022}
+{"call": 2756, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5298557281494141, "best_so_far": -0.11041884124279022}
+{"call": 2757, "smiles": "COc1ccc(N)cc1C(=O)N1CCN(c2ccccc2)CC1", "score": -1.0679779052734375, "best_so_far": -0.11041884124279022}
+{"call": 2758, "smiles": "COc1ccc(C)cc1C(=O)N1CCN(c2ccccc2)CC1", "score": -1.123979926109314, "best_so_far": -0.11041884124279022}
+{"call": 2759, "smiles": "COc1ccc(F)cc1NC(=O)c1ccc2c(c1)OCO2", "score": -1.1466312408447266, "best_so_far": -0.11041884124279022}
+{"call": 2760, "smiles": "COc1ccc(O)cc1C(=O)N1CCN(c2ccccc2)CC1", "score": -1.1529016494750977, "best_so_far": -0.11041884124279022}
+{"call": 2761, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1Cl)c1ccccc1Br", "score": -0.844715416431427, "best_so_far": -0.11041884124279022}
+{"call": 2762, "smiles": "O=C(Nc1ccccc1)c1ccc(N2CCCC2=O)c(Cl)c1", "score": -1.0630815029144287, "best_so_far": -0.11041884124279022}
+{"call": 2763, "smiles": "O=C(Nc1ccccc1)c1ccc(N2CCCC2=O)c(Cl)c1", "score": -1.0673519372940063, "best_so_far": -0.11041884124279022}
+{"call": 2764, "smiles": "O=C(Nc1ccccc1)c1ccc(N2CCCC2=O)c(Cl)c1", "score": -1.0630784034729004, "best_so_far": -0.11041884124279022}
+{"call": 2765, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3nn[n-]n3)c(Cl)c2)[nH]1", "score": -0.8573043942451477, "best_so_far": -0.11041884124279022}
+{"call": 2766, "smiles": "CC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1Cl", "score": -1.1075036525726318, "best_so_far": -0.11041884124279022}
+{"call": 2767, "smiles": "Cn1ncc(C(=O)Nc2ccc(-c3nn[n-]n3)c(Cl)c2)n1", "score": -0.6620450019836426, "best_so_far": -0.11041884124279022}
+{"call": 2768, "smiles": "Cn1ccc(C(=O)Nc2ccc(-c3nn[n-]n3)c(Cl)c2)c1", "score": -0.8329557180404663, "best_so_far": -0.11041884124279022}
+{"call": 2769, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5287082195281982, "best_so_far": -0.11041884124279022}
+{"call": 2770, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5086517333984375, "best_so_far": -0.11041884124279022}
+{"call": 2771, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.5163708329200745, "best_so_far": -0.11041884124279022}
+{"call": 2772, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.057308316230774, "best_so_far": -0.11041884124279022}
+{"call": 2773, "smiles": "Cc1cc(N)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.0456098318099976, "best_so_far": -0.11041884124279022}
+{"call": 2774, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7577390670776367, "best_so_far": -0.11041884124279022}
+{"call": 2775, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(C2CCCCC2)cc1", "score": -0.9468695521354675, "best_so_far": -0.11041884124279022}
+{"call": 2776, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(C3CCCCC3)C2=O)cc1", "score": -1.1177791357040405, "best_so_far": -0.11041884124279022}
+{"call": 2777, "smiles": "Nc1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)c(Br)c1", "score": -0.8318769335746765, "best_so_far": -0.11041884124279022}
+{"call": 2778, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(CC2CCCCC2)CC1", "score": -0.9824626445770264, "best_so_far": -0.11041884124279022}
+{"call": 2779, "smiles": "C[C@@H](CN1CCN(C(=O)C2CCCCC2)CC1)[NH+]1CCOCC1", "score": -1.3684803247451782, "best_so_far": -0.11041884124279022}
+{"call": 2780, "smiles": "Nc1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)c(F)c1", "score": -1.000244140625, "best_so_far": -0.11041884124279022}
+{"call": 2781, "smiles": "COc1ccc(CNC(=O)[C@@H]2CC[NH2+]C2)cc1Cl", "score": -1.426236629486084, "best_so_far": -0.11041884124279022}
+{"call": 2782, "smiles": "CCOc1ccc(CN2CCN(C(O)=NC)CC2)cc1Cl", "score": -1.1380499601364136, "best_so_far": -0.11041884124279022}
+{"call": 2783, "smiles": "COc1ccc(CNC(=O)c2ccc[nH]2)cc1Cl", "score": -1.4637478590011597, "best_so_far": -0.11041884124279022}
+{"call": 2784, "smiles": "CC[C@H](O)C(=O)Nc1ccc(C[NH+]2CCOCC2)cc1Cl", "score": -1.341282844543457, "best_so_far": -0.11041884124279022}
+{"call": 2785, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3960942327976227, "best_so_far": -0.11041884124279022}
+{"call": 2786, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.38884270191192627, "best_so_far": -0.11041884124279022}
+{"call": 2787, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3894961178302765, "best_so_far": -0.11041884124279022}
+{"call": 2788, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5289208889007568, "best_so_far": -0.11041884124279022}
+{"call": 2789, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7844796776771545, "best_so_far": -0.11041884124279022}
+{"call": 2790, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1N", "score": -0.5458235144615173, "best_so_far": -0.11041884124279022}
+{"call": 2791, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6126061677932739, "best_so_far": -0.11041884124279022}
+{"call": 2792, "smiles": "O=C(c1ccc2c(c1)CCC=C2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.794475793838501, "best_so_far": -0.11041884124279022}
+{"call": 2793, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5418349504470825, "best_so_far": -0.11041884124279022}
+{"call": 2794, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1O", "score": -0.5664217472076416, "best_so_far": -0.11041884124279022}
+{"call": 2795, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6980561017990112, "best_so_far": -0.11041884124279022}
+{"call": 2796, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5408011674880981, "best_so_far": -0.11041884124279022}
+{"call": 2797, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5925326347351074, "best_so_far": -0.11041884124279022}
+{"call": 2798, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4615393280982971, "best_so_far": -0.11041884124279022}
+{"call": 2799, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6423470973968506, "best_so_far": -0.11041884124279022}
+{"call": 2800, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.468488484621048, "best_so_far": -0.11041884124279022}
+{"call": 2801, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45604389905929565, "best_so_far": -0.11041884124279022}
+{"call": 2802, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.3757249712944031, "best_so_far": -0.11041884124279022}
+{"call": 2803, "smiles": "O=C(c1ccc2ccc(O)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5725499987602234, "best_so_far": -0.11041884124279022}
+{"call": 2804, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.82814621925354, "best_so_far": -0.11041884124279022}
+{"call": 2805, "smiles": "Cn1nccc1C(=O)Nc1ccc(-c2nn[n-]n2)c(Cl)c1", "score": -0.6893364787101746, "best_so_far": -0.11041884124279022}
+{"call": 2806, "smiles": "Cc1ocnc1C(=O)Nc1ccc(-c2nn[n-]n2)c(Cl)c1", "score": -0.7555445432662964, "best_so_far": -0.11041884124279022}
+{"call": 2807, "smiles": "Cc1csc(C(=O)Nc2ccc(-c3nn[n-]n3)c(Cl)c2)n1", "score": -0.6171850562095642, "best_so_far": -0.11041884124279022}
+{"call": 2808, "smiles": "Cn1cccc1C(=O)Nc1ccc(-c2nn[n-]n2)c(Cl)c1", "score": -0.8623262643814087, "best_so_far": -0.11041884124279022}
+{"call": 2809, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7640727758407593, "best_so_far": -0.11041884124279022}
+{"call": 2810, "smiles": "O=C(Nc1ccc(I)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7014850378036499, "best_so_far": -0.11041884124279022}
+{"call": 2811, "smiles": "Nc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.8464307188987732, "best_so_far": -0.11041884124279022}
+{"call": 2812, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8816165924072266, "best_so_far": -0.11041884124279022}
+{"call": 2813, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.989845871925354, "best_so_far": -0.11041884124279022}
+{"call": 2814, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.088039755821228, "best_so_far": -0.11041884124279022}
+{"call": 2815, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.0453332662582397, "best_so_far": -0.11041884124279022}
+{"call": 2816, "smiles": "O=C(c1ccc(F)cc1O)N1CCN(CC2CCCCC2)CC1", "score": -1.0239288806915283, "best_so_far": -0.11041884124279022}
+{"call": 2817, "smiles": "C[C@@H]1CC[C@@H](NC(=O)c2ccnn2-c2ccc(Cl)cc2)C1", "score": -1.0687006711959839, "best_so_far": -0.11041884124279022}
+{"call": 2818, "smiles": "C[C@@H]1CCCCCN1C(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1", "score": -1.0531636476516724, "best_so_far": -0.11041884124279022}
+{"call": 2819, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)c1", "score": -0.6585607528686523, "best_so_far": -0.11041884124279022}
+{"call": 2820, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5762884616851807, "best_so_far": -0.11041884124279022}
+{"call": 2821, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(O)c1", "score": -1.1179436445236206, "best_so_far": -0.11041884124279022}
+{"call": 2822, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2Cl)C1)c1ccc(O)cc1", "score": -1.1033885478973389, "best_so_far": -0.11041884124279022}
+{"call": 2823, "smiles": "O=C(c1cccs1)N1CC[NH+](Cc2cc3ccccc3o2)CC1", "score": -1.150057077407837, "best_so_far": -0.11041884124279022}
+{"call": 2824, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3675007820129395, "best_so_far": -0.11041884124279022}
+{"call": 2825, "smiles": "Cc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2c1CCCC2", "score": -0.3460562527179718, "best_so_far": -0.11041884124279022}
+{"call": 2826, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.1241896152496338, "best_so_far": -0.11041884124279022}
+{"call": 2827, "smiles": "CC(C)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.1957944631576538, "best_so_far": -0.11041884124279022}
+{"call": 2828, "smiles": "O=C([C@H]1C[C@@H]1c1ccccc1)N1CCOC[C@@H]1c1ccccc1", "score": -1.2543294429779053, "best_so_far": -0.11041884124279022}
+{"call": 2829, "smiles": "O=C(COc1ccc(F)cc1)Nc1nc2ccccc2s1", "score": -1.1593717336654663, "best_so_far": -0.11041884124279022}
+{"call": 2830, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9749900698661804, "best_so_far": -0.11041884124279022}
+{"call": 2831, "smiles": "Cc1ccc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)[nH]1", "score": -1.0425304174423218, "best_so_far": -0.11041884124279022}
+{"call": 2832, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.3123116493225098, "best_so_far": -0.11041884124279022}
+{"call": 2833, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9596378803253174, "best_so_far": -0.11041884124279022}
+{"call": 2834, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cn2ccc(Br)cc2[nH+]1", "score": -1.0371774435043335, "best_so_far": -0.11041884124279022}
+{"call": 2835, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.257839560508728, "best_so_far": -0.11041884124279022}
+{"call": 2836, "smiles": "CC1(NC(=O)N2CCC[C@@H](F)C2)CC([NH+]2CCCCC2)C1", "score": -1.214786171913147, "best_so_far": -0.11041884124279022}
+{"call": 2837, "smiles": "Fc1cc(CNc2cc(-c3ccccc3)ncn2)ccc1Cl", "score": -0.9156068563461304, "best_so_far": -0.11041884124279022}
+{"call": 2838, "smiles": "O=C(Cc1nc2ccccc2[nH]1)NCc1ccc(Br)cc1", "score": -1.0999903678894043, "best_so_far": -0.11041884124279022}
+{"call": 2839, "smiles": "CC1(C)CCC(CNC2CCN(C3CCOCC3)CC2)CC1", "score": -1.4412785768508911, "best_so_far": -0.11041884124279022}
+{"call": 2840, "smiles": "O=C(Cc1ccccc1Cl)NC[C@@H]1CCS(=O)(=O)C1", "score": -1.532381296157837, "best_so_far": -0.11041884124279022}
+{"call": 2841, "smiles": "Cc1ccc(OCC(=O)Nc2ccc3c(c2)CCO3)cc1", "score": -1.5118837356567383, "best_so_far": -0.11041884124279022}
+{"call": 2842, "smiles": "CC(C)C(C)(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1", "score": -1.3105734586715698, "best_so_far": -0.11041884124279022}
+{"call": 2843, "smiles": "C[C@H]1C[NH+](Cc2ccc(O)cc2)CCN1Cc1ccccc1", "score": -1.4622713327407837, "best_so_far": -0.11041884124279022}
+{"call": 2844, "smiles": "Cc1ccc2ccc(C(=O)N3CCCC[C@@H]3c3ccc(F)cc3)nc2c1", "score": -0.49628397822380066, "best_so_far": -0.11041884124279022}
+{"call": 2845, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](C[C@H]2CCCC[C@H]2O)CC1", "score": -1.0371148586273193, "best_so_far": -0.11041884124279022}
+{"call": 2846, "smiles": "O=C(C1CCOCC1)N1CCN(Cc2ccc(F)cc2Cl)CC1", "score": -0.9207583069801331, "best_so_far": -0.11041884124279022}
+{"call": 2847, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.060214638710022, "best_so_far": -0.11041884124279022}
+{"call": 2848, "smiles": "O=C(N[C@H]1CCN(c2cccs2)C1)c1ccc(F)c(F)c1", "score": -1.0186254978179932, "best_so_far": -0.11041884124279022}
+{"call": 2849, "smiles": "O=C(C[NH+]1CCCCC1)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -1.1707595586776733, "best_so_far": -0.11041884124279022}
+{"call": 2850, "smiles": "CCOc1ccc(NC(=O)CN=C(O)C(C)(C)C)cc1", "score": -1.568302869796753, "best_so_far": -0.11041884124279022}
+{"call": 2851, "smiles": "CCCCN=C(O)N1CCN(Cc2ccc(OCC)cc2)CC1", "score": -1.5415440797805786, "best_so_far": -0.11041884124279022}
+{"call": 2852, "smiles": "C[C@H](C(=O)[O-])C(=O)NCCc1ccc(-c2ccccc2)cc1", "score": -1.433943510055542, "best_so_far": -0.11041884124279022}
+{"call": 2853, "smiles": "O=C(c1ccc(Cl)cc1)N1CCCC[C@@H]1Cc1ccccc1Cl", "score": -0.8188849687576294, "best_so_far": -0.11041884124279022}
+{"call": 2854, "smiles": "Nc1ccc(C(=O)N2CCCC[C@H]2Cc2ccccc2)c(Cl)c1", "score": -0.9195156693458557, "best_so_far": -0.11041884124279022}
+{"call": 2855, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.34438014030456543, "best_so_far": -0.11041884124279022}
+{"call": 2856, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCCC[C@H]2c2ccccc2)cc1", "score": -1.1425881385803223, "best_so_far": -0.11041884124279022}
+{"call": 2857, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2838363647460938, "best_so_far": -0.11041884124279022}
+{"call": 2858, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8865242004394531, "best_so_far": -0.11041884124279022}
+{"call": 2859, "smiles": "Fc1ccc(OC2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.253657341003418, "best_so_far": -0.11041884124279022}
+{"call": 2860, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(O)cc1", "score": -1.1264888048171997, "best_so_far": -0.11041884124279022}
+{"call": 2861, "smiles": "OC(CN1CCN(c2ccc(F)cc2)CC1)=NCCc1ccc(Cl)cc1", "score": -0.8952620625495911, "best_so_far": -0.11041884124279022}
+{"call": 2862, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.5476165413856506, "best_so_far": -0.11041884124279022}
+{"call": 2863, "smiles": "C[C@@H]1CCC[C@@H]1S(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.193450689315796, "best_so_far": -0.11041884124279022}
+{"call": 2864, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0777673721313477, "best_so_far": -0.11041884124279022}
+{"call": 2865, "smiles": "Oc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1O", "score": -1.4014047384262085, "best_so_far": -0.11041884124279022}
+{"call": 2866, "smiles": "Nc1ccc(CNc2cc(Cl)ccc2-c2ccccc2)cc1", "score": -1.1176272630691528, "best_so_far": -0.11041884124279022}
+{"call": 2867, "smiles": "CC1(Nc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1", "score": -1.5216565132141113, "best_so_far": -0.11041884124279022}
+{"call": 2868, "smiles": "Cc1ccc(CNc2ccc(S(=O)(=O)CCC(C)C)cc2)cc1", "score": -1.505866289138794, "best_so_far": -0.11041884124279022}
+{"call": 2869, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.1902744770050049, "best_so_far": -0.11041884124279022}
+{"call": 2870, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCOCC2)cc1", "score": -0.9556260108947754, "best_so_far": -0.11041884124279022}
+{"call": 2871, "smiles": "O=C(Nc1ccccc1)[C@@H]1CCCN(c2ccc(Cl)cc2F)C1", "score": -1.0016694068908691, "best_so_far": -0.11041884124279022}
+{"call": 2872, "smiles": "Cc1ncsc1CNC(=O)Nc1ccc(N)cc1", "score": -1.3000552654266357, "best_so_far": -0.11041884124279022}
+{"call": 2873, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCOCC3)C2)c(Cl)c1", "score": -0.9911314249038696, "best_so_far": -0.11041884124279022}
+{"call": 2874, "smiles": "Cc1cc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)ccc1F", "score": -0.9796532988548279, "best_so_far": -0.11041884124279022}
+{"call": 2875, "smiles": "C[NH+]1CCC(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2Cl)CC1", "score": -0.968957781791687, "best_so_far": -0.11041884124279022}
+{"call": 2876, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCCC2)C1)c1ccc2[nH]cnc2c1", "score": -1.0162475109100342, "best_so_far": -0.11041884124279022}
+{"call": 2877, "smiles": "O=C(N[C@@H]1CCOC1)C1CC2(CCC2)C1", "score": -1.7609814405441284, "best_so_far": -0.11041884124279022}
+{"call": 2878, "smiles": "C[C@@H]1C[C@@H](C(=O)NC2C[NH+](C3CCCCC3)C2)C[C@H](C)O1", "score": -1.46920907497406, "best_so_far": -0.11041884124279022}
+{"call": 2879, "smiles": "C[NH+]1CCC(CNC(=O)N2CCC3(CCCC3)CC2)CC1", "score": -1.5223350524902344, "best_so_far": -0.11041884124279022}
+{"call": 2880, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8703421950340271, "best_so_far": -0.11041884124279022}
+{"call": 2881, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.31912925839424133, "best_so_far": -0.11041884124279022}
+{"call": 2882, "smiles": "O=C(N[C@H]1CCCCN1CC(F)(F)F)c1ccc(O)cc1", "score": -1.1038546562194824, "best_so_far": -0.11041884124279022}
+{"call": 2883, "smiles": "CN(C(=O)c1ccccc1)C(=O)N1CCCC[C@@H]1C(N)=O", "score": -1.1723136901855469, "best_so_far": -0.11041884124279022}
+{"call": 2884, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCCC[C@H]2c2ccccc2)cc1", "score": -1.110024094581604, "best_so_far": -0.11041884124279022}
+{"call": 2885, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5333124399185181, "best_so_far": -0.11041884124279022}
+{"call": 2886, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8896615505218506, "best_so_far": -0.11041884124279022}
+{"call": 2887, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8164958357810974, "best_so_far": -0.11041884124279022}
+{"call": 2888, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.6187706589698792, "best_so_far": -0.11041884124279022}
+{"call": 2889, "smiles": "O=C(c1cccc(F)c1Cl)N1CCCC[C@@H]1Cc1ccccc1", "score": -0.8436325192451477, "best_so_far": -0.11041884124279022}
+{"call": 2890, "smiles": "O=C1CCCN1C[C@H]1CCCCN1C(=O)c1ccc(Cl)cc1", "score": -0.9456682801246643, "best_so_far": -0.11041884124279022}
+{"call": 2891, "smiles": "O=C(c1ccccc1)N1CCCCC1", "score": -1.8023576736450195, "best_so_far": -0.11041884124279022}
+{"call": 2892, "smiles": "Cc1ccccc1C[C@@H]1CCCCN1C(=O)c1ccc(Br)cc1", "score": -0.9238446354866028, "best_so_far": -0.11041884124279022}
+{"call": 2893, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.1417802572250366, "best_so_far": -0.11041884124279022}
+{"call": 2894, "smiles": "Cc1ccc(C(=O)NC2CCN(C(=O)O)CC2)cc1C", "score": -1.3219175338745117, "best_so_far": -0.11041884124279022}
+{"call": 2895, "smiles": "O=C(NC1CCN(c2ccc(F)cn2)CC1)c1ccccc1O", "score": -0.9841702580451965, "best_so_far": -0.11041884124279022}
+{"call": 2896, "smiles": "Cc1cnccc1C(=O)NC1CCN(c2ccc(F)cn2)CC1", "score": -0.8431622385978699, "best_so_far": -0.11041884124279022}
+{"call": 2897, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.222381830215454, "best_so_far": -0.11041884124279022}
+{"call": 2898, "smiles": "Cc1ncccc1NC(=O)c1ccc(-c2ccc(I)cc2)cc1", "score": -0.8472836017608643, "best_so_far": -0.11041884124279022}
+{"call": 2899, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccc(N)cc2)cc1", "score": -1.1039032936096191, "best_so_far": -0.11041884124279022}
+{"call": 2900, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023221015930176, "best_so_far": -0.11041884124279022}
+{"call": 2901, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0203827619552612, "best_so_far": -0.11041884124279022}
+{"call": 2902, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.077762484550476, "best_so_far": -0.11041884124279022}
+{"call": 2903, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.083853006362915, "best_so_far": -0.11041884124279022}
+{"call": 2904, "smiles": "Cc1ccc(N2CCN(CC(O)=NCCc3ccc(F)cc3)CC2)cc1", "score": -1.1472315788269043, "best_so_far": -0.11041884124279022}
+{"call": 2905, "smiles": "Cc1ccc(C(=O)N2CCCC[C@@H]2Cc2ccccc2Cl)cn1", "score": -0.8405349850654602, "best_so_far": -0.11041884124279022}
+{"call": 2906, "smiles": "O=C(c1ncccc1F)N1CCCC[C@@H]1Cc1ccc(F)cc1", "score": -0.862428605556488, "best_so_far": -0.11041884124279022}
+{"call": 2907, "smiles": "Cc1ccccc1C[C@H]1CCCCN1C(=O)c1c(C)n[nH]c1C", "score": -0.7533937692642212, "best_so_far": -0.11041884124279022}
+{"call": 2908, "smiles": "O=C(c1ccccc1O)N1CCCC[C@H]1Cc1ccc(Cl)cc1", "score": -1.1187050342559814, "best_so_far": -0.11041884124279022}
+{"call": 2909, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)nc1", "score": -0.9372677803039551, "best_so_far": -0.11041884124279022}
+{"call": 2910, "smiles": "O=C1CN(C(=O)Nc2ccc(N3CCOCC3)cc2)CCN1", "score": -1.3905218839645386, "best_so_far": -0.11041884124279022}
+{"call": 2911, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCOCC2)nc1", "score": -0.8592888116836548, "best_so_far": -0.11041884124279022}
+{"call": 2912, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.0612789392471313, "best_so_far": -0.11041884124279022}
+{"call": 2913, "smiles": "Cc1ccc2nc(C(=O)N3CCCC[C@H]3c3ccc(F)cc3)ccc2c1", "score": -0.5920541882514954, "best_so_far": -0.11041884124279022}
+{"call": 2914, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c1", "score": -0.8606199622154236, "best_so_far": -0.11041884124279022}
+{"call": 2915, "smiles": "Cc1ccc2nc(C(=O)N3CCCC[C@@H]3c3ccc(F)cc3)ccc2c1", "score": -0.5915828943252563, "best_so_far": -0.11041884124279022}
+{"call": 2916, "smiles": "CN1CCCc2cc(C(=O)N3CCCC[C@H]3c3ccc(F)cc3)ccc21", "score": -0.596588671207428, "best_so_far": -0.11041884124279022}
+{"call": 2917, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608455002307892, "best_so_far": -0.11041884124279022}
+{"call": 2918, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.554171621799469, "best_so_far": -0.11041884124279022}
+{"call": 2919, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5541703104972839, "best_so_far": -0.11041884124279022}
+{"call": 2920, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45785507559776306, "best_so_far": -0.11041884124279022}
+{"call": 2921, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)c1", "score": -0.6238545179367065, "best_so_far": -0.11041884124279022}
+{"call": 2922, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.46577930450439453, "best_so_far": -0.11041884124279022}
+{"call": 2923, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(Br)c3)CC2)c2ccccc2n1", "score": -0.36347368359565735, "best_so_far": -0.11041884124279022}
+{"call": 2924, "smiles": "Nc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.3836207985877991, "best_so_far": -0.11041884124279022}
+{"call": 2925, "smiles": "O=C(c1cccc(O)c1)N1CCCC[C@H]1Cc1ccccc1Cl", "score": -1.0963377952575684, "best_so_far": -0.11041884124279022}
+{"call": 2926, "smiles": "Cc1ccccc1CC1CCCCN1C(=O)c1ccc(Br)cc1", "score": -0.9316514730453491, "best_so_far": -0.11041884124279022}
+{"call": 2927, "smiles": "Cc1ccccc1C[C@H]1CCCCN1C(=O)c1ccc(O)cc1", "score": -1.0852842330932617, "best_so_far": -0.11041884124279022}
+{"call": 2928, "smiles": "O=C(c1ccc(Br)cc1)N1CCCC[C@H]1Cc1ccccc1Cl", "score": -0.7725763916969299, "best_so_far": -0.11041884124279022}
+{"call": 2929, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49240416288375854, "best_so_far": -0.11041884124279022}
+{"call": 2930, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8311878442764282, "best_so_far": -0.11041884124279022}
+{"call": 2931, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5476523041725159, "best_so_far": -0.11041884124279022}
+{"call": 2932, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.786965548992157, "best_so_far": -0.11041884124279022}
+{"call": 2933, "smiles": "Cc1ccc(C(=O)N2CCCCC2Cc2ccccc2F)cc1", "score": -1.1343270540237427, "best_so_far": -0.11041884124279022}
+{"call": 2934, "smiles": "O=C(c1ccc(F)cc1)N1CCCC[C@@H]1Cc1ccccc1Br", "score": -0.8620457649230957, "best_so_far": -0.11041884124279022}
+{"call": 2935, "smiles": "Cc1ccc(C(=O)N2CCCC[C@H]2Cc2ccccc2Cl)cn1", "score": -0.8303623199462891, "best_so_far": -0.11041884124279022}
+{"call": 2936, "smiles": "O=C(c1ccc(O)nc1)N1CCCC[C@H]1Cc1ccccc1Cl", "score": -1.015656590461731, "best_so_far": -0.11041884124279022}
+{"call": 2937, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ncccc3C)CC2)cc1", "score": -1.0027837753295898, "best_so_far": -0.11041884124279022}
+{"call": 2938, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)nc1", "score": -0.8624908328056335, "best_so_far": -0.11041884124279022}
+{"call": 2939, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9110873937606812, "best_so_far": -0.11041884124279022}
+{"call": 2940, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1I", "score": -0.7840231657028198, "best_so_far": -0.11041884124279022}
+{"call": 2941, "smiles": "O=C(c1cccc(F)c1F)N1CCCC[C@H]1Cc1ccccc1", "score": -0.9120617508888245, "best_so_far": -0.11041884124279022}
+{"call": 2942, "smiles": "Cc1cccc(C(=O)N2CCCC[C@@H]2Cc2ccccc2)c1C", "score": -1.035567045211792, "best_so_far": -0.11041884124279022}
+{"call": 2943, "smiles": "O=C(c1cccc(F)c1O)N1CCCC[C@@H]1Cc1ccccc1", "score": -1.0524052381515503, "best_so_far": -0.11041884124279022}
+{"call": 2944, "smiles": "Cc1cccc(C(=O)N2CCCC[C@H]2Cc2ccccc2)c1O", "score": -1.1009389162063599, "best_so_far": -0.11041884124279022}
+{"call": 2945, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8677767515182495, "best_so_far": -0.11041884124279022}
+{"call": 2946, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1", "score": -1.0621439218521118, "best_so_far": -0.11041884124279022}
+{"call": 2947, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn1", "score": -0.9714834690093994, "best_so_far": -0.11041884124279022}
+{"call": 2948, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0219566822052002, "best_so_far": -0.11041884124279022}
+{"call": 2949, "smiles": "O=C(NC1CCCC1)C(=O)N1CCN(c2ccccc2)CC1", "score": -1.3955583572387695, "best_so_far": -0.11041884124279022}
+{"call": 2950, "smiles": "Oc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.301820158958435, "best_so_far": -0.11041884124279022}
+{"call": 2951, "smiles": "O=C1CCCN1CC1CCCN(C(=O)c2ccc(O)cc2)C1", "score": -1.3895900249481201, "best_so_far": -0.11041884124279022}
+{"call": 2952, "smiles": "CC1(C)C[C@@H](C[NH+]2CCN(Cc3ccccc3)CC2)CCO1", "score": -1.5695385932922363, "best_so_far": -0.11041884124279022}
+{"call": 2953, "smiles": "Cc1ncccc1NC(=O)[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.0155705213546753, "best_so_far": -0.11041884124279022}
+{"call": 2954, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)no2)no1", "score": -1.0168145895004272, "best_so_far": -0.11041884124279022}
+{"call": 2955, "smiles": "Nc1ccc(CNc2ccc(Br)cc2-c2ccccc2)cc1", "score": -1.08555269241333, "best_so_far": -0.11041884124279022}
+{"call": 2956, "smiles": "O=C(N[C@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.812917172908783, "best_so_far": -0.11041884124279022}
+{"call": 2957, "smiles": "Brc1ccc([C@@H]2C[C@@H]2c2nc(Cc3ccccc3)no2)cc1", "score": -0.9765264987945557, "best_so_far": -0.11041884124279022}
+{"call": 2958, "smiles": "C[NH+]1CCC(NC(=O)N2CCC[C@H](c3ccc(F)cc3)C2)CC1", "score": -1.013063907623291, "best_so_far": -0.11041884124279022}
+{"call": 2959, "smiles": "O=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.811800479888916, "best_so_far": -0.11041884124279022}
+{"call": 2960, "smiles": "CC(C)[C@@H](C(=O)NCc1ccc(F)cc1)c1ccccc1", "score": -1.3440426588058472, "best_so_far": -0.11041884124279022}
+{"call": 2961, "smiles": "C[C@@H]1COCCN(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)C1", "score": -1.4871333837509155, "best_so_far": -0.11041884124279022}
+{"call": 2962, "smiles": "Fc1ccc(CNc2cc(Br)ccc2-c2ccccc2)cc1", "score": -1.0717709064483643, "best_so_far": -0.11041884124279022}
+{"call": 2963, "smiles": "COCc1ccc(C(=O)N2CCOC(C3CCCCC3)C2)cc1", "score": -1.4078785181045532, "best_so_far": -0.11041884124279022}
+{"call": 2964, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@@H]1Cc2ccccc2O1", "score": -1.3428586721420288, "best_so_far": -0.11041884124279022}
+{"call": 2965, "smiles": "c1ccc(CN2CCN3CC[NH+](Cc4ccccc4)C[C@@H]3C2)cc1", "score": -1.402443528175354, "best_so_far": -0.11041884124279022}
+{"call": 2966, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(O)cc1", "score": -1.2479863166809082, "best_so_far": -0.11041884124279022}
+{"call": 2967, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "score": -0.8608536124229431, "best_so_far": -0.11041884124279022}
+{"call": 2968, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.2677762508392334, "best_so_far": -0.11041884124279022}
+{"call": 2969, "smiles": "O=C(CCC(=O)Nc1ccccc1Cl)Nc1ccc(Br)cc1", "score": -1.1443350315093994, "best_so_far": -0.11041884124279022}
+{"call": 2970, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.2534810304641724, "best_so_far": -0.11041884124279022}
+{"call": 2971, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0853021144866943, "best_so_far": -0.11041884124279022}
+{"call": 2972, "smiles": "Cc1ccc(NC(=O)NCC2CCCC2)c(Cl)c1", "score": -1.4112590551376343, "best_so_far": -0.11041884124279022}
+{"call": 2973, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0165727138519287, "best_so_far": -0.11041884124279022}
+{"call": 2974, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(Cl)c2)no1", "score": -1.271985650062561, "best_so_far": -0.11041884124279022}
+{"call": 2975, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.283054232597351, "best_so_far": -0.11041884124279022}
+{"call": 2976, "smiles": "Cc1cccnc1C(=O)N1CCOC[C@H]1Cc1ccc(Cl)cc1", "score": -0.9670493006706238, "best_so_far": -0.11041884124279022}
+{"call": 2977, "smiles": "Cc1ccc(N)cc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.2342814207077026, "best_so_far": -0.11041884124279022}
+{"call": 2978, "smiles": "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "score": -0.713462233543396, "best_so_far": -0.11041884124279022}
+{"call": 2979, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0353963375091553, "best_so_far": -0.11041884124279022}
+{"call": 2980, "smiles": "Cc1ccc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.176669716835022, "best_so_far": -0.11041884124279022}
+{"call": 2981, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)c1ccc2cn[nH]c2c1", "score": -1.0390124320983887, "best_so_far": -0.11041884124279022}
+{"call": 2982, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903964757919312, "best_so_far": -0.11041884124279022}
+{"call": 2983, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)[nH]1", "score": -1.3517322540283203, "best_so_far": -0.11041884124279022}
+{"call": 2984, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2356079816818237, "best_so_far": -0.11041884124279022}
+{"call": 2985, "smiles": "O=C(Nc1ccc(O)cc1)c1cc(N2CCCCC2)ccc1O", "score": -1.3101693391799927, "best_so_far": -0.11041884124279022}
+{"call": 2986, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.024218201637268, "best_so_far": -0.11041884124279022}
+{"call": 2987, "smiles": "O=C([O-])C[NH+]1CCCC[C@H]1C(=O)Nc1ccc(F)cc1", "score": -1.359424352645874, "best_so_far": -0.11041884124279022}
+{"call": 2988, "smiles": "Cc1ccc(F)cc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.2269452810287476, "best_so_far": -0.11041884124279022}
+{"call": 2989, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2984477281570435, "best_so_far": -0.11041884124279022}
+{"call": 2990, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -0.9887795448303223, "best_so_far": -0.11041884124279022}
+{"call": 2991, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.441074013710022, "best_so_far": -0.11041884124279022}
+{"call": 2992, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3488575220108032, "best_so_far": -0.11041884124279022}
+{"call": 2993, "smiles": "Nc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0973401069641113, "best_so_far": -0.11041884124279022}
+{"call": 2994, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0002191066741943, "best_so_far": -0.11041884124279022}
+{"call": 2995, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -1.2933694124221802, "best_so_far": -0.11041884124279022}
+{"call": 2996, "smiles": "CN1CCN(C(=O)c2ccc(Oc3ncccc3Cl)cc2)CC1", "score": -0.9830683469772339, "best_so_far": -0.11041884124279022}
+{"call": 2997, "smiles": "O=C(c1ccccc1)N1CCCC(C(O)c2ccc(Cl)cc2)C1", "score": -1.0694342851638794, "best_so_far": -0.11041884124279022}
+{"call": 2998, "smiles": "O=C(C1CCCCCC1)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.2177351713180542, "best_so_far": -0.11041884124279022}
+{"call": 2999, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.1371647119522095, "best_so_far": -0.11041884124279022}
+{"call": 3000, "smiles": "Cc1ccc(C(=O)N2CCC[C@@H](Oc3ccccc3)C2)c(O)c1", "score": -1.2626852989196777, "best_so_far": -0.11041884124279022}
+{"call": 3001, "smiles": "c1ccc(-c2nc(C[NH+]3CCC(c4ccccc4)CC3)cs2)cc1", "score": -1.1425987482070923, "best_so_far": -0.11041884124279022}
+{"call": 3002, "smiles": "O=C(Nc1nc(-c2ccccc2)ns1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8329609632492065, "best_so_far": -0.11041884124279022}
+{"call": 3003, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2230010032653809, "best_so_far": -0.11041884124279022}
+{"call": 3004, "smiles": "CC(C)[C@H]1CCC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)C1", "score": -0.8637747168540955, "best_so_far": -0.11041884124279022}
+{"call": 3005, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)C1", "score": -1.0056968927383423, "best_so_far": -0.11041884124279022}
+{"call": 3006, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)n[nH]1", "score": -0.8916847109794617, "best_so_far": -0.11041884124279022}
+{"call": 3007, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(O)cc3)C2)cn1", "score": -1.1832448244094849, "best_so_far": -0.11041884124279022}
+{"call": 3008, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(F)c1", "score": -1.1024671792984009, "best_so_far": -0.11041884124279022}
+{"call": 3009, "smiles": "Fc1ccc(-c2nc(COc3ccc(Br)cc3)no2)c(F)c1", "score": -0.7979613542556763, "best_so_far": -0.11041884124279022}
+{"call": 3010, "smiles": "Cc1cc(Cl)ccc1-c1nc(COc2ccc(Br)cc2)no1", "score": -0.8017765283584595, "best_so_far": -0.11041884124279022}
+{"call": 3011, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3C)no2)cc1", "score": -1.0267831087112427, "best_so_far": -0.11041884124279022}
+{"call": 3012, "smiles": "Fc1cc(Cl)ccc1-c1nc(COc2ccc(Cl)cc2)no1", "score": -0.7641738057136536, "best_so_far": -0.11041884124279022}
+{"call": 3013, "smiles": "O=C(Nc1nc(-c2ccccc2)no1)[C@@H]1C[C@H]1C1CCOCC1", "score": -1.1702661514282227, "best_so_far": -0.11041884124279022}
+{"call": 3014, "smiles": "O=C(Nc1nc(-c2ccccc2)no1)[C@@H]1CC[NH+]2CCC[C@H]2C1", "score": -1.04208242893219, "best_so_far": -0.11041884124279022}
+{"call": 3015, "smiles": "O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CCC(F)(F)C1", "score": -1.0126506090164185, "best_so_far": -0.11041884124279022}
+{"call": 3016, "smiles": "O=C(Nc1nc(-c2ccccc2)ns1)[C@H]1C[C@@H]1C1CCOCC1", "score": -0.9404025673866272, "best_so_far": -0.11041884124279022}
+{"call": 3017, "smiles": "Fc1ccc(-c2noc(COc3ccc(Cl)cc3Br)n2)cc1", "score": -0.7593438029289246, "best_so_far": -0.11041884124279022}
+{"call": 3018, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)no2)s1", "score": -0.8908013105392456, "best_so_far": -0.11041884124279022}
+{"call": 3019, "smiles": "CS(=O)(=O)C1CC[NH+](Cc2nc(-c3ccc(Br)cc3)no2)CC1", "score": -0.9510877728462219, "best_so_far": -0.11041884124279022}
+{"call": 3020, "smiles": "Cc1ccc(-c2noc(COc3ccc(C)cc3C)n2)cc1", "score": -1.1037153005599976, "best_so_far": -0.11041884124279022}
+{"call": 3021, "smiles": "Cc1ncsc1NC(=O)c1ccn(-c2ccc(Br)cc2)n1", "score": -0.7649103403091431, "best_so_far": -0.11041884124279022}
+{"call": 3022, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.886691153049469, "best_so_far": -0.11041884124279022}
+{"call": 3023, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)C1", "score": -1.1151773929595947, "best_so_far": -0.11041884124279022}
+{"call": 3024, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.1871674060821533, "best_so_far": -0.11041884124279022}
+{"call": 3025, "smiles": "Cc1cc(C(=O)Nc2cc(-c3cccc(F)c3)on2)no1", "score": -1.1732208728790283, "best_so_far": -0.11041884124279022}
+{"call": 3026, "smiles": "Cc1cccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)c1", "score": -1.126654028892517, "best_so_far": -0.11041884124279022}
+{"call": 3027, "smiles": "Cn1cc(-c2nc(C(=O)Nc3cccc(Br)c3)cs2)cn1", "score": -0.8371159434318542, "best_so_far": -0.11041884124279022}
+{"call": 3028, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Cl)c2)cc1", "score": -1.3727933168411255, "best_so_far": -0.11041884124279022}
+{"call": 3029, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.0907652378082275, "best_so_far": -0.11041884124279022}
+{"call": 3030, "smiles": "C[NH+]1CCN(C(=O)c2ccc(SCC(C)(C)O)cc2)CC1", "score": -1.4146361351013184, "best_so_far": -0.11041884124279022}
+{"call": 3031, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cn3)CC2)cc1", "score": -1.0157537460327148, "best_so_far": -0.11041884124279022}
+{"call": 3032, "smiles": "COc1ccc(C2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.2564023733139038, "best_so_far": -0.11041884124279022}
+{"call": 3033, "smiles": "O=C(CCc1ccccc1)Nc1ccc([NH+]2CCCCC2)cc1", "score": -1.5169639587402344, "best_so_far": -0.11041884124279022}
+{"call": 3034, "smiles": "c1ccc(-c2ccc(Nc3ncnn3-c3ccccc3)cc2)cc1", "score": -1.187941551208496, "best_so_far": -0.11041884124279022}
+{"call": 3035, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)C(O)=Nc1ccc(Cl)cc1", "score": -1.071752905845642, "best_so_far": -0.11041884124279022}
+{"call": 3036, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCSC2=O)cc1", "score": -1.3580656051635742, "best_so_far": -0.11041884124279022}
+{"call": 3037, "smiles": "O=C(Nc1ccc(-c2ccc(Br)cc2)cc1)[C@@H]1CC[NH2+]C[C@H]1O", "score": -1.0137425661087036, "best_so_far": -0.11041884124279022}
+{"call": 3038, "smiles": "Cc1nn(C)cc1C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "score": -0.7783132791519165, "best_so_far": -0.11041884124279022}
+{"call": 3039, "smiles": "O=C(NC1CCN(c2ccccc2O)CC1)c1ccc(Cl)cc1", "score": -1.0071330070495605, "best_so_far": -0.11041884124279022}
+{"call": 3040, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -1.0055850744247437, "best_so_far": -0.11041884124279022}
+{"call": 3041, "smiles": "Cc1ccc(Br)c(OCc2nc(-c3ccc(F)cc3)no2)c1", "score": -0.8790552616119385, "best_so_far": -0.11041884124279022}
+{"call": 3042, "smiles": "Fc1cc(Cl)ccc1OCc1nc(-c2ccc(Cl)cc2)no1", "score": -0.7906684279441833, "best_so_far": -0.11041884124279022}
+{"call": 3043, "smiles": "Cc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "score": -0.8397199511528015, "best_so_far": -0.11041884124279022}
+{"call": 3044, "smiles": "Cc1ccc(OCc2nc(-c3ccc(N)cc3)no2)c(C)c1", "score": -1.0569438934326172, "best_so_far": -0.11041884124279022}
+{"call": 3045, "smiles": "Fc1ccc(OCc2nc(-c3ccc(F)cc3Cl)no2)cc1", "score": -0.812178909778595, "best_so_far": -0.11041884124279022}
+{"call": 3046, "smiles": "Cc1cc(N)ccc1-c1noc(COc2ccc(Br)cc2)n1", "score": -0.8997840285301208, "best_so_far": -0.11041884124279022}
+{"call": 3047, "smiles": "Fc1ccc(OCc2nc(-c3ccc(F)cc3F)no2)cc1", "score": -0.907858669757843, "best_so_far": -0.11041884124279022}
+{"call": 3048, "smiles": "Fc1ccc(-c2noc(COc3ccc(Br)cc3)n2)c(F)c1", "score": -0.8156863451004028, "best_so_far": -0.11041884124279022}
+{"call": 3049, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.2713223695755005, "best_so_far": -0.11041884124279022}
+{"call": 3050, "smiles": "Cc1nocc1NC(=O)c1ccn(-c2ccc(F)cc2)n1", "score": -1.0207903385162354, "best_so_far": -0.11041884124279022}
+{"call": 3051, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.903044581413269, "best_so_far": -0.11041884124279022}
+{"call": 3052, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.8700035810470581, "best_so_far": -0.11041884124279022}
+{"call": 3053, "smiles": "Cc1nn(C)cc1C(=O)N[C@H]1C[C@H](c2ccc(F)cc2)C1", "score": -0.8496695756912231, "best_so_far": -0.11041884124279022}
+{"call": 3054, "smiles": "Cc1nn(C)cc1C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "score": -0.778755247592926, "best_so_far": -0.11041884124279022}
+{"call": 3055, "smiles": "Cc1c(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cnn1C", "score": -0.8241416811943054, "best_so_far": -0.11041884124279022}
+{"call": 3056, "smiles": "Cc1ccc([C@H]2C[C@H](NC(=O)c3cn(C)nc3C)C2)cc1", "score": -0.9163779616355896, "best_so_far": -0.11041884124279022}
+{"call": 3057, "smiles": "Fc1ccc(-c2noc(CSc3ccc(Cl)cc3)n2)c(Cl)c1", "score": -0.6243785619735718, "best_so_far": -0.11041884124279022}
+{"call": 3058, "smiles": "Fc1ccc(OCc2noc(-c3ccc(F)cc3Cl)n2)cc1", "score": -0.9160939455032349, "best_so_far": -0.11041884124279022}
+{"call": 3059, "smiles": "Cc1ccc(OCc2noc(-c3ccc(Cl)cc3Cl)n2)cc1", "score": -0.8948869705200195, "best_so_far": -0.11041884124279022}
+{"call": 3060, "smiles": "Fc1ccc(OCc2nc(-c3ccc(Br)cc3F)no2)cc1", "score": -0.8201714754104614, "best_so_far": -0.11041884124279022}
+{"call": 3061, "smiles": "Cc1ccc(OCc2noc(-c3ccc(F)cc3F)n2)cc1", "score": -1.0175282955169678, "best_so_far": -0.11041884124279022}
+{"call": 3062, "smiles": "Cc1ccc(OCc2noc(-c3ccc(F)cc3C)n2)cc1", "score": -1.131104588508606, "best_so_far": -0.11041884124279022}
+{"call": 3063, "smiles": "Cc1ccc(-c2nc(COc3ccc(F)cc3)no2)c(C)c1", "score": -1.0167924165725708, "best_so_far": -0.11041884124279022}
+{"call": 3064, "smiles": "Fc1cccc(OCc2noc(-c3ccc(F)cc3F)n2)c1", "score": -0.8977096676826477, "best_so_far": -0.11041884124279022}
+{"call": 3065, "smiles": "Cc1nc(C(=O)Nc2nc(-c3cccc(O)c3)cs2)cs1", "score": -0.8365199565887451, "best_so_far": -0.11041884124279022}
+{"call": 3066, "smiles": "Cn1cc(C(=O)Nc2nc(-c3cccc(Cl)c3)cs2)cn1", "score": -0.9306226968765259, "best_so_far": -0.11041884124279022}
+{"call": 3067, "smiles": "Cn1cc(NC(=O)c2csc(-c3cccc(F)c3)n2)cn1", "score": -0.9286956787109375, "best_so_far": -0.11041884124279022}
+{"call": 3068, "smiles": "Cc1cccc(-c2csc(NC(=O)c3ccc(C)o3)n2)c1", "score": -1.206671118736267, "best_so_far": -0.11041884124279022}
+{"call": 3069, "smiles": "O=C(NC1CCN(c2ccccc2Br)CC1)c1ccc([O-])cc1", "score": -0.9485288262367249, "best_so_far": -0.11041884124279022}
+{"call": 3070, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8445342779159546, "best_so_far": -0.11041884124279022}
+{"call": 3071, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0350275039672852, "best_so_far": -0.11041884124279022}
+{"call": 3072, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(N)cc2)CC1", "score": -1.0472755432128906, "best_so_far": -0.11041884124279022}
+{"call": 3073, "smiles": "C[C@H]1C[NH2+]CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1", "score": -1.2397547960281372, "best_so_far": -0.11041884124279022}
+{"call": 3074, "smiles": "c1ccc(CC2CCN(CC3CCCCCCCCCCC3)CC2)cc1", "score": -1.468064308166504, "best_so_far": -0.11041884124279022}
+{"call": 3075, "smiles": "C[NH+]1CCC[C@@]2(CN(C(=O)c3ccc(-c4ccccc4)cc3)CCO2)C1", "score": -1.2342368364334106, "best_so_far": -0.11041884124279022}
+{"call": 3076, "smiles": "Fc1ccc([C@H]2C[C@@H]([NH2+]Cc3cccc(Cl)c3)CCO2)cc1", "score": -1.211330771446228, "best_so_far": -0.11041884124279022}
+{"call": 3077, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2OCC(C)C)ccc1O", "score": -1.1900572776794434, "best_so_far": -0.11041884124279022}
+{"call": 3078, "smiles": "O=C(NCc1ccc(F)cc1)[C@H]1Cc2ccc(Br)cc2O1", "score": -1.0227634906768799, "best_so_far": -0.11041884124279022}
+{"call": 3079, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9131481051445007, "best_so_far": -0.11041884124279022}
+{"call": 3080, "smiles": "Clc1ccc(CNc2ccc(-c3ccccc3)c(Cl)c2)cc1", "score": -1.0603854656219482, "best_so_far": -0.11041884124279022}
+{"call": 3081, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1683210134506226, "best_so_far": -0.11041884124279022}
+{"call": 3082, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.0790019035339355, "best_so_far": -0.11041884124279022}
+{"call": 3083, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCN(CC(F)(F)F)C1", "score": -1.138712763786316, "best_so_far": -0.11041884124279022}
+{"call": 3084, "smiles": "O=C(c1ccc(O)cc1)N1CCC(C(=O)N2CCCC2)CC1", "score": -1.1970698833465576, "best_so_far": -0.11041884124279022}
+{"call": 3085, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "score": -0.748623251914978, "best_so_far": -0.11041884124279022}
+{"call": 3086, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2)c(C)c1", "score": -1.20491361618042, "best_so_far": -0.11041884124279022}
+{"call": 3087, "smiles": "O=C(NCc1ccccc1)N[C@H]1CCC[C@@H](O)C1", "score": -1.6788479089736938, "best_so_far": -0.11041884124279022}
+{"call": 3088, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.1135509014129639, "best_so_far": -0.11041884124279022}
+{"call": 3089, "smiles": "Cc1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)s1", "score": -1.341843605041504, "best_so_far": -0.11041884124279022}
+{"call": 3090, "smiles": "O=C(N[C@@H]1CCCC[C@H]1[NH+]1CCCC1)c1cncc2[nH]ccc12", "score": -0.9328332543373108, "best_so_far": -0.11041884124279022}
+{"call": 3091, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CC[C@H]1c1ccc(F)cc1", "score": -0.7442353963851929, "best_so_far": -0.11041884124279022}
+{"call": 3092, "smiles": "CN=C(O)N1CCN(Cc2ccc(F)cc2)CCC(c2ccccc2)C1", "score": -0.9875145554542542, "best_so_far": -0.11041884124279022}
+{"call": 3093, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)C1(c2ccc(F)cc2)CCOCC1", "score": -1.2240592241287231, "best_so_far": -0.11041884124279022}
+{"call": 3094, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0508193969726562, "best_so_far": -0.11041884124279022}
+{"call": 3095, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(O)c1", "score": -1.2437078952789307, "best_so_far": -0.11041884124279022}
+{"call": 3096, "smiles": "c1ccc(Cc2nc(-c3ccc(N4CCOCC4)cc3)no2)cc1", "score": -1.4258419275283813, "best_so_far": -0.11041884124279022}
+{"call": 3097, "smiles": "O=C(NCc1ccccc1)C(=O)N1CCc2ccccc2C1", "score": -1.3358045816421509, "best_so_far": -0.11041884124279022}
+{"call": 3098, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3cccnc3C)CC2)cc1", "score": -1.0497273206710815, "best_so_far": -0.11041884124279022}
+{"call": 3099, "smiles": "O=C(N[C@@H]1CCC2(CC2)C1)c1ccc(-c2nn[n-]n2)cc1", "score": -1.05387544631958, "best_so_far": -0.11041884124279022}
+{"call": 3100, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.8935630321502686, "best_so_far": -0.11041884124279022}
+{"call": 3101, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.5170998573303223, "best_so_far": -0.11041884124279022}
+{"call": 3102, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1cccc(O)c1", "score": -1.1515690088272095, "best_so_far": -0.11041884124279022}
+{"call": 3103, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210184812545776, "best_so_far": -0.11041884124279022}
+{"call": 3104, "smiles": "O=C(NC1CCN(C(O)=NC2CC2)CC1)c1ccc(F)c(O)c1", "score": -0.9133520126342773, "best_so_far": -0.11041884124279022}
+{"call": 3105, "smiles": "O=C(c1ccc(Cl)nc1)N1CCC(CC[NH+]2CCCCC2)CC1", "score": -0.9690165519714355, "best_so_far": -0.11041884124279022}
+{"call": 3106, "smiles": "O=C(c1ccc(-c2ccc(Br)cc2)nc1)N1CCC(CO)CC1", "score": -0.8999316096305847, "best_so_far": -0.11041884124279022}
+{"call": 3107, "smiles": "CCN1CC[NH+](C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1", "score": -0.9812897443771362, "best_so_far": -0.11041884124279022}
+{"call": 3108, "smiles": "CC(C)(C)CC(=O)Nc1cccc(C(=O)N2CCCCC2)c1", "score": -1.4312299489974976, "best_so_far": -0.11041884124279022}
+{"call": 3109, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCO[C@H]1c1ccc(Cl)cc1", "score": -1.1413264274597168, "best_so_far": -0.11041884124279022}
+{"call": 3110, "smiles": "Cc1nc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)cs1", "score": -0.8890390992164612, "best_so_far": -0.11041884124279022}
+{"call": 3111, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.227289080619812, "best_so_far": -0.11041884124279022}
+{"call": 3112, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9767049551010132, "best_so_far": -0.11041884124279022}
+{"call": 3113, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2749191522598267, "best_so_far": -0.11041884124279022}
+{"call": 3114, "smiles": "O=C(N[C@H]1C[NH2+]CC[C@H]1c1ccccc1)c1ccc(O)cc1F", "score": -0.970558762550354, "best_so_far": -0.11041884124279022}
+{"call": 3115, "smiles": "Cn1ccc(NC(=O)c2cn[nH]c2-c2ccc(F)cc2)n1", "score": -0.9630948901176453, "best_so_far": -0.11041884124279022}
+{"call": 3116, "smiles": "Cc1nnc([C@H]2CCC[C@H]2NC(=O)c2ccc(Br)cc2)s1", "score": -0.6553370952606201, "best_so_far": -0.11041884124279022}
+{"call": 3117, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8035967946052551, "best_so_far": -0.11041884124279022}
+{"call": 3118, "smiles": "O=C(NCc1ncc(Cl)s1)N1CCC(CO)CC1", "score": -1.1277278661727905, "best_so_far": -0.11041884124279022}
+{"call": 3119, "smiles": "C[C@@H]1CCCN(C(=O)[C@@H](C)CNC(=O)c2ccccc2F)C1", "score": -1.0041117668151855, "best_so_far": -0.11041884124279022}
+{"call": 3120, "smiles": "O=C1C[C@@H](NC(=O)N2CCCC[C@@H]2C2CCCCC2)CCN1", "score": -1.3244787454605103, "best_so_far": -0.11041884124279022}
+{"call": 3121, "smiles": "Cc1cc(C(=O)NCc2cc3ccccc3o2)ccc1N", "score": -1.1568942070007324, "best_so_far": -0.11041884124279022}
+{"call": 3122, "smiles": "O=C(NCc1nc2ccccc2o1)c1ccc(O)c(F)c1", "score": -1.0827445983886719, "best_so_far": -0.11041884124279022}
+{"call": 3123, "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)c(F)c1", "score": -0.7581250071525574, "best_so_far": -0.11041884124279022}
+{"call": 3124, "smiles": "Cc1cc(C)cc(C(=O)NCc2nnc3ccccn23)c1", "score": -0.9571719765663147, "best_so_far": -0.11041884124279022}
+{"call": 3125, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.1336050033569336, "best_so_far": -0.11041884124279022}
+{"call": 3126, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "score": -1.4435673952102661, "best_so_far": -0.11041884124279022}
+{"call": 3127, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9993222951889038, "best_so_far": -0.11041884124279022}
+{"call": 3128, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9701758027076721, "best_so_far": -0.11041884124279022}
+{"call": 3129, "smiles": "Cc1ncc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)s1", "score": -1.0141820907592773, "best_so_far": -0.11041884124279022}
+{"call": 3130, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1F)c1ccc(F)cn1", "score": -0.7792233824729919, "best_so_far": -0.11041884124279022}
+{"call": 3131, "smiles": "CC1(C)CC(NC(=O)N2CCC(C(F)(F)F)CC2)C1", "score": -1.0351412296295166, "best_so_far": -0.11041884124279022}
+{"call": 3132, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.106525182723999, "best_so_far": -0.11041884124279022}
+{"call": 3133, "smiles": "O=C(OCc1ccccc1)c1ccc([N+](=O)[O-])c(I)c1", "score": -1.4345202445983887, "best_so_far": -0.11041884124279022}
+{"call": 3134, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccc2)cc1", "score": -1.574517846107483, "best_so_far": -0.11041884124279022}
+{"call": 3135, "smiles": "Cn1nc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1Cl", "score": -0.7338061928749084, "best_so_far": -0.11041884124279022}
+{"call": 3136, "smiles": "CC1CCC(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)CC1", "score": -1.386581540107727, "best_so_far": -0.11041884124279022}
+{"call": 3137, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "score": -1.0730478763580322, "best_so_far": -0.11041884124279022}
+{"call": 3138, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9641993641853333, "best_so_far": -0.11041884124279022}
+{"call": 3139, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(Br)cc2)CC1", "score": -0.9429998993873596, "best_so_far": -0.11041884124279022}
+{"call": 3140, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9096821546554565, "best_so_far": -0.11041884124279022}
+{"call": 3141, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0536167621612549, "best_so_far": -0.11041884124279022}
+{"call": 3142, "smiles": "Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2C)c(F)c1", "score": -0.7927196025848389, "best_so_far": -0.11041884124279022}
+{"call": 3143, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.1833394765853882, "best_so_far": -0.11041884124279022}
+{"call": 3144, "smiles": "O=C(Nc1cccc2[nH]cnc12)c1cc(-c2ccccc2)[nH]n1", "score": -0.9445371031761169, "best_so_far": -0.11041884124279022}
+{"call": 3145, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)c(F)c2)c(C)c1", "score": -0.9452434778213501, "best_so_far": -0.11041884124279022}
+{"call": 3146, "smiles": "CC(CO)NC(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.9851524233818054, "best_so_far": -0.11041884124279022}
+{"call": 3147, "smiles": "O=C(N[C@H]1C[C@H](c2ccccc2)C1)c1ccc(F)c(Br)c1", "score": -0.968063473701477, "best_so_far": -0.11041884124279022}
+{"call": 3148, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8225781321525574, "best_so_far": -0.11041884124279022}
+{"call": 3149, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9925488233566284, "best_so_far": -0.11041884124279022}
+{"call": 3150, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2Cl)cn1", "score": -0.8390880823135376, "best_so_far": -0.11041884124279022}
+{"call": 3151, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)c(F)c1", "score": -0.9897785782814026, "best_so_far": -0.11041884124279022}
+{"call": 3152, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@H]1c1ccccc1", "score": -0.9479196667671204, "best_so_far": -0.11041884124279022}
+{"call": 3153, "smiles": "CC(C)(C)[NH+]1CCC(NC=O)CC1", "score": -1.7870784997940063, "best_so_far": -0.11041884124279022}
+{"call": 3154, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(=O)[nH]c1", "score": -1.320847511291504, "best_so_far": -0.11041884124279022}
+{"call": 3155, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8163394927978516, "best_so_far": -0.11041884124279022}
+{"call": 3156, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC2CCN(c3ccccc3F)CC2)C1", "score": -1.0614821910858154, "best_so_far": -0.11041884124279022}
+{"call": 3157, "smiles": "O=C(N[C@H]1CCC[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9503787159919739, "best_so_far": -0.11041884124279022}
+{"call": 3158, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "score": -1.4575456380844116, "best_so_far": -0.11041884124279022}
+{"call": 3159, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0701006650924683, "best_so_far": -0.11041884124279022}
+{"call": 3160, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0439786911010742, "best_so_far": -0.11041884124279022}
+{"call": 3161, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.3250973224639893, "best_so_far": -0.11041884124279022}
+{"call": 3162, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.0272985696792603, "best_so_far": -0.11041884124279022}
+{"call": 3163, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0894109010696411, "best_so_far": -0.11041884124279022}
+{"call": 3164, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2039128541946411, "best_so_far": -0.11041884124279022}
+{"call": 3165, "smiles": "Cc1cc(C)cc(CNC(=O)c2ccc3[nH]cnc3c2)c1", "score": -1.0649081468582153, "best_so_far": -0.11041884124279022}
+{"call": 3166, "smiles": "Cc1cc(C)cc(NC(=O)Nc2nnc3n2CCCC3)c1", "score": -0.8804713487625122, "best_so_far": -0.11041884124279022}
+{"call": 3167, "smiles": "Cc1cc(C)cc(C(=O)NCc2csc3ccccc23)c1", "score": -1.1451133489608765, "best_so_far": -0.11041884124279022}
+{"call": 3168, "smiles": "Cc1cc(C)cc(C(=O)NCc2ccc3[nH]ccc3c2)c1", "score": -1.167360544204712, "best_so_far": -0.11041884124279022}
+{"call": 3169, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9453313946723938, "best_so_far": -0.11041884124279022}
+{"call": 3170, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.047370195388794, "best_so_far": -0.11041884124279022}
+{"call": 3171, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)nc1", "score": -0.9929201006889343, "best_so_far": -0.11041884124279022}
+{"call": 3172, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9541680812835693, "best_so_far": -0.11041884124279022}
+{"call": 3173, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8116610646247864, "best_so_far": -0.11041884124279022}
+{"call": 3174, "smiles": "Cc1cc(O)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.0786949396133423, "best_so_far": -0.11041884124279022}
+{"call": 3175, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.0226190090179443, "best_so_far": -0.11041884124279022}
+{"call": 3176, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(O)cc1O", "score": -1.1251673698425293, "best_so_far": -0.11041884124279022}
+{"call": 3177, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)N1CC[C@H]2[NH2+]CC[C@H]2C1", "score": -0.7753168344497681, "best_so_far": -0.11041884124279022}
+{"call": 3178, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8297989368438721, "best_so_far": -0.11041884124279022}
+{"call": 3179, "smiles": "O=C(NCc1ccc(F)c(F)c1)[C@H]1CC[NH+]2CCC[C@H]2C1", "score": -0.8869742155075073, "best_so_far": -0.11041884124279022}
+{"call": 3180, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8119948506355286, "best_so_far": -0.11041884124279022}
+{"call": 3181, "smiles": "Cc1ccccc1[C@@H]1CCCCN1C(=O)Nc1ccc(F)cc1", "score": -0.9840612411499023, "best_so_far": -0.11041884124279022}
+{"call": 3182, "smiles": "Nc1cccc(NC(=O)N2CCCC[C@H]2c2ccccc2F)c1", "score": -0.9446336627006531, "best_so_far": -0.11041884124279022}
+{"call": 3183, "smiles": "O=C(Nc1cccc(O)c1)N1CCCC[C@H]1c1ccccc1F", "score": -1.0363625288009644, "best_so_far": -0.11041884124279022}
+{"call": 3184, "smiles": "O=C(Nc1ccc(F)cc1)N1CCCC[C@H]1c1ccccc1O", "score": -1.0645577907562256, "best_so_far": -0.11041884124279022}
+{"call": 3185, "smiles": "Cc1cc(C)cc(NC(=O)Nc2nnc3n2CCCC3)c1", "score": -0.880655825138092, "best_so_far": -0.11041884124279022}
+{"call": 3186, "smiles": "Cc1cc(C)cc(NC(=O)N[C@@H]2Cc3cccnc3C2)c1", "score": -1.068981647491455, "best_so_far": -0.11041884124279022}
+{"call": 3187, "smiles": "Cc1cc(C)cc(NC(=O)N[C@@H]2C[C@@H]2C2CCOCC2)c1", "score": -1.4325261116027832, "best_so_far": -0.11041884124279022}
+{"call": 3188, "smiles": "Cc1cc(C)cc(NC(=O)Nc2nnc3n2CCCC3)c1", "score": -0.8452270030975342, "best_so_far": -0.11041884124279022}
+{"call": 3189, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8863328695297241, "best_so_far": -0.11041884124279022}
+{"call": 3190, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(I)cc1", "score": -0.8478955030441284, "best_so_far": -0.11041884124279022}
+{"call": 3191, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(O)cc1", "score": -1.0138596296310425, "best_so_far": -0.11041884124279022}
+{"call": 3192, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -1.0630592107772827, "best_so_far": -0.11041884124279022}
+{"call": 3193, "smiles": "O=C(NC1CCN(c2ccccc2Br)CC1)c1ccc(F)cc1", "score": -0.8742678165435791, "best_so_far": -0.11041884124279022}
+{"call": 3194, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1ccc(F)cc1", "score": -0.9629875421524048, "best_so_far": -0.11041884124279022}
+{"call": 3195, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Br)cc1", "score": -0.7819502949714661, "best_so_far": -0.11041884124279022}
+{"call": 3196, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccccc1F)c1ccc(F)cc1", "score": -1.0385438203811646, "best_so_far": -0.11041884124279022}
+{"call": 3197, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1cc(-c2ccccc2)[nH]n1", "score": -1.1250742673873901, "best_so_far": -0.11041884124279022}
+{"call": 3198, "smiles": "O=C(Nc1cnc2ccccn12)c1cc(-c2ccccc2)[nH]n1", "score": -1.0010535717010498, "best_so_far": -0.11041884124279022}
+{"call": 3199, "smiles": "O=C(Nc1cccc2nc[nH]c12)c1cc(-c2ccccc2)[nH]n1", "score": -0.9384127259254456, "best_so_far": -0.11041884124279022}
+{"call": 3200, "smiles": "N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)[nH]n2)cc1", "score": -1.2385845184326172, "best_so_far": -0.11041884124279022}
+{"call": 3201, "smiles": "Clc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Cl", "score": -1.0709937810897827, "best_so_far": -0.11041884124279022}
+{"call": 3202, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1359832286834717, "best_so_far": -0.11041884124279022}
+{"call": 3203, "smiles": "O=C(Nc1ccccc1Br)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.796904444694519, "best_so_far": -0.11041884124279022}
+{"call": 3204, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.2102645635604858, "best_so_far": -0.11041884124279022}
+{"call": 3205, "smiles": "Cc1ccccc1NC(=O)C[NH+]1CC[NH+](C2CCCCC2)CC1", "score": -1.3586115837097168, "best_so_far": -0.11041884124279022}
+{"call": 3206, "smiles": "Nc1ccc(CN2CCN(Cc3ccccc3)C2=O)cc1", "score": -1.4908801317214966, "best_so_far": -0.11041884124279022}
+{"call": 3207, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846151113510132, "best_so_far": -0.11041884124279022}
+{"call": 3208, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1cc(-c2ccccc2)no1", "score": -1.2432746887207031, "best_so_far": -0.11041884124279022}
+{"call": 3209, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0494441986083984, "best_so_far": -0.11041884124279022}
+{"call": 3210, "smiles": "Cc1ccc(-c2nc(-c3ccc4nc(-c5ccccc5)[nH]c4c3)no2)cc1", "score": -0.5491796731948853, "best_so_far": -0.11041884124279022}
+{"call": 3211, "smiles": "Cc1ncsc1C(=O)Nc1ccc(-c2ccc(F)cc2F)cc1", "score": -0.6530628800392151, "best_so_far": -0.11041884124279022}
+{"call": 3212, "smiles": "Cc1cccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c1", "score": -1.0983316898345947, "best_so_far": -0.11041884124279022}
+{"call": 3213, "smiles": "O=C(NCc1ccccc1)Nc1ccc(F)cn1", "score": -1.6774163246154785, "best_so_far": -0.11041884124279022}
+{"call": 3214, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC[NH+](C2CCOCC2)CC1", "score": -1.230734944343567, "best_so_far": -0.11041884124279022}
+{"call": 3215, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.9472374320030212, "best_so_far": -0.11041884124279022}
+{"call": 3216, "smiles": "CC(C)N1CCN(c2ccc(C(=O)N3CCCCC3)cc2)CC1", "score": -1.0207397937774658, "best_so_far": -0.11041884124279022}
+{"call": 3217, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@@H]1[C@H]1CCCCO1", "score": -0.9404112100601196, "best_so_far": -0.11041884124279022}
+{"call": 3218, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1N", "score": -0.90688157081604, "best_so_far": -0.11041884124279022}
+{"call": 3219, "smiles": "O=C(Cn1cccn1)Nc1nnc(-c2ccc(F)cc2)s1", "score": -1.0042452812194824, "best_so_far": -0.11041884124279022}
+{"call": 3220, "smiles": "O=C(N[C@@H]1CCC[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9186538457870483, "best_so_far": -0.11041884124279022}
+{"call": 3221, "smiles": "O=C(C[C@@H]1CCc2ccccc21)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.8129779100418091, "best_so_far": -0.11041884124279022}
+{"call": 3222, "smiles": "Cc1ccc(C(=O)NC2CN(c3cccc(I)c3)C2)cn1", "score": -0.9105201363563538, "best_so_far": -0.11041884124279022}
+{"call": 3223, "smiles": "O=C(Nc1cc(F)ccc1Cl)c1ccc(C(F)(F)F)cc1", "score": -0.8667923808097839, "best_so_far": -0.11041884124279022}
+{"call": 3224, "smiles": "Fc1ccc(C[C@H]2CCCC[NH+]2Cc2ccc(F)cc2)cc1", "score": -1.215373158454895, "best_so_far": -0.11041884124279022}
+{"call": 3225, "smiles": "C[NH+]1CCCC[C@H](NC(=O)N2CCN(c3ccccc3)CC2)C1", "score": -1.3508621454238892, "best_so_far": -0.11041884124279022}
+{"call": 3226, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](CCc2ccccc2)CC1", "score": -1.277825117111206, "best_so_far": -0.11041884124279022}
+{"call": 3227, "smiles": "C[C@@H]1CCC[C@H](NC(=O)c2ccc(N3CCCC3=O)cc2)C1", "score": -1.1351879835128784, "best_so_far": -0.11041884124279022}
+{"call": 3228, "smiles": "O=C(c1ccccc1O)N1CCC(Nc2ccc(Cl)cc2)CC1", "score": -1.030556559562683, "best_so_far": -0.11041884124279022}
+{"call": 3229, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.9342669248580933, "best_so_far": -0.11041884124279022}
+{"call": 3230, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Br)cc1", "score": -0.8085082173347473, "best_so_far": -0.11041884124279022}
+{"call": 3231, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.0698621273040771, "best_so_far": -0.11041884124279022}
+{"call": 3232, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(F)c1", "score": -1.219070553779602, "best_so_far": -0.11041884124279022}
+{"call": 3233, "smiles": "c1ccc(CN2CCC(c3noc(-c4ccccc4)n3)CC2)cc1", "score": -1.231154441833496, "best_so_far": -0.11041884124279022}
+{"call": 3234, "smiles": "c1ccc(CN2CCC(c3noc(-c4ccccc4)n3)CC2)cc1", "score": -1.2305654287338257, "best_so_far": -0.11041884124279022}
+{"call": 3235, "smiles": "CC(C)C(=O)N1CC[NH+](Cc2noc(-c3ccccc3)n2)CC1", "score": -1.0578572750091553, "best_so_far": -0.11041884124279022}
+{"call": 3236, "smiles": "CCCc1nc(C2CCN(C(=O)c3ccc(C)cc3)CC2)no1", "score": -1.082706093788147, "best_so_far": -0.11041884124279022}
+{"call": 3237, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3)CC2)c(C)c1", "score": -1.1767308712005615, "best_so_far": -0.11041884124279022}
+{"call": 3238, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(Br)c2)CC1", "score": -0.9931473135948181, "best_so_far": -0.11041884124279022}
+{"call": 3239, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc2c1", "score": -0.563381016254425, "best_so_far": -0.11041884124279022}
+{"call": 3240, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.2102720737457275, "best_so_far": -0.11041884124279022}
+{"call": 3241, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0292290449142456, "best_so_far": -0.11041884124279022}
+{"call": 3242, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9754860401153564, "best_so_far": -0.11041884124279022}
+{"call": 3243, "smiles": "O=C(Nc1ccccc1I)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8001990914344788, "best_so_far": -0.11041884124279022}
+{"call": 3244, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.175616979598999, "best_so_far": -0.11041884124279022}
+{"call": 3245, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9432016015052795, "best_so_far": -0.11041884124279022}
+{"call": 3246, "smiles": "Nc1ccc(CNC(=O)c2ccc3nc(O)[nH]c3c2)cc1", "score": -1.0851383209228516, "best_so_far": -0.11041884124279022}
+{"call": 3247, "smiles": "Cc1nn(C)cc1CNC(=O)c1ccc2c(c1)CCCC2", "score": -0.8994457721710205, "best_so_far": -0.11041884124279022}
+{"call": 3248, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(Br)cc3)[nH]n2)n1", "score": -1.0074697732925415, "best_so_far": -0.11041884124279022}
+{"call": 3249, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)o1", "score": -1.293404459953308, "best_so_far": -0.11041884124279022}
+{"call": 3250, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2cccc(F)c2)CC1", "score": -0.9418598413467407, "best_so_far": -0.11041884124279022}
+{"call": 3251, "smiles": "O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1", "score": -1.295336127281189, "best_so_far": -0.11041884124279022}
+{"call": 3252, "smiles": "Cc1ccc(CNC(=O)C[C@@H](C)c2ccc(Br)cc2)cc1", "score": -1.2744725942611694, "best_so_far": -0.11041884124279022}
+{"call": 3253, "smiles": "C[NH+]1CCCN(c2ccc(C(=O)NC3CCOCC3)cc2)CC1", "score": -1.3857529163360596, "best_so_far": -0.11041884124279022}
+{"call": 3254, "smiles": "Cn1cc(CCNC(=O)c2cn(C)c3ccccc23)cn1", "score": -1.0698676109313965, "best_so_far": -0.11041884124279022}
+{"call": 3255, "smiles": "CC1(C(=O)NCCC[NH+]2CCc3ccccc3C2)CCOCC1", "score": -1.5254520177841187, "best_so_far": -0.11041884124279022}
+{"call": 3256, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1c(F)cccc1F", "score": -0.9379773139953613, "best_so_far": -0.11041884124279022}
+{"call": 3257, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.25388765335083, "best_so_far": -0.11041884124279022}
+{"call": 3258, "smiles": "Cc1ccc(CC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1C", "score": -0.8337447047233582, "best_so_far": -0.11041884124279022}
+{"call": 3259, "smiles": "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2206151485443115, "best_so_far": -0.11041884124279022}
+{"call": 3260, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9228814840316772, "best_so_far": -0.11041884124279022}
+{"call": 3261, "smiles": "O=C(N[C@@H]1CCCC[C@H]1[NH+]1CCCCC1)c1ccc(F)cc1Cl", "score": -0.7770329117774963, "best_so_far": -0.11041884124279022}
+{"call": 3262, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "score": -1.2412655353546143, "best_so_far": -0.11041884124279022}
+{"call": 3263, "smiles": "O=C(NC1CC[NH+](c2ccc(O)cc2Cl)CC1)c1ccccc1", "score": -1.0328580141067505, "best_so_far": -0.11041884124279022}
+{"call": 3264, "smiles": "O=C(NC[C@H](O)c1ccc(F)c(Cl)c1)c1ccc(Cl)cc1", "score": -0.8823835253715515, "best_so_far": -0.11041884124279022}
+{"call": 3265, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0833725929260254, "best_so_far": -0.11041884124279022}
+{"call": 3266, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9480221271514893, "best_so_far": -0.11041884124279022}
+{"call": 3267, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2007901668548584, "best_so_far": -0.11041884124279022}
+{"call": 3268, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.012414813041687, "best_so_far": -0.11041884124279022}
+{"call": 3269, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CC(=O)N(C2CCCCC2)C1", "score": -1.0865323543548584, "best_so_far": -0.11041884124279022}
+{"call": 3270, "smiles": "CC1CCCCC1NC(=O)C1CC(=O)N(C2CCCCC2)C1", "score": -1.1269640922546387, "best_so_far": -0.11041884124279022}
+{"call": 3271, "smiles": "C[C@H]1CCCCN(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)C1", "score": -1.218649983406067, "best_so_far": -0.11041884124279022}
+{"call": 3272, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1(C)CC[NH+](C2CCCCC2)CC1", "score": -1.316925287246704, "best_so_far": -0.11041884124279022}
+{"call": 3273, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9188410639762878, "best_so_far": -0.11041884124279022}
+{"call": 3274, "smiles": "CC(C)C(=O)N1CCC(NC(=O)c2ccc(N)cc2Cl)CC1", "score": -0.7106035947799683, "best_so_far": -0.11041884124279022}
+{"call": 3275, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.130533218383789, "best_so_far": -0.11041884124279022}
+{"call": 3276, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0488189458847046, "best_so_far": -0.11041884124279022}
+{"call": 3277, "smiles": "O=C(Cc1ccc(F)c(Br)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.5523205399513245, "best_so_far": -0.11041884124279022}
+{"call": 3278, "smiles": "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC(c2ccc(S)cc2)CC1", "score": -0.5987221598625183, "best_so_far": -0.11041884124279022}
+{"call": 3279, "smiles": "Cc1ccc(C2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8535658121109009, "best_so_far": -0.11041884124279022}
+{"call": 3280, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.8256182670593262, "best_so_far": -0.11041884124279022}
+{"call": 3281, "smiles": "CC(=O)c1ccc(NC(=O)c2ccc(F)c(N)c2)cc1", "score": -1.2297202348709106, "best_so_far": -0.11041884124279022}
+{"call": 3282, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1", "score": -1.1707606315612793, "best_so_far": -0.11041884124279022}
+{"call": 3283, "smiles": "CC(=O)N[C@@H]1CCCN(C(=O)c2ccc(O)c(O)c2)C1", "score": -1.3942017555236816, "best_so_far": -0.11041884124279022}
+{"call": 3284, "smiles": "Cc1ccc(C(=O)NC[C@@H]2C[C@@H]2C2CCOCC2)cc1F", "score": -1.0940135717391968, "best_so_far": -0.11041884124279022}
+{"call": 3285, "smiles": "C[NH+]1CCC[C@H](CNC(=O)c2ccc3c(c2)CCCC3)C1", "score": -1.1992285251617432, "best_so_far": -0.11041884124279022}
+{"call": 3286, "smiles": "C[C@H]1CCC[C@H](CNC(=O)c2ccc3c(c2)CCCN3)C1", "score": -1.2279331684112549, "best_so_far": -0.11041884124279022}
+{"call": 3287, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)CCCN2", "score": -1.2388081550598145, "best_so_far": -0.11041884124279022}
+{"call": 3288, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)CCCN3)cc1", "score": -1.151282787322998, "best_so_far": -0.11041884124279022}
+{"call": 3289, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9820157289505005, "best_so_far": -0.11041884124279022}
+{"call": 3290, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5228599309921265, "best_so_far": -0.11041884124279022}
+{"call": 3291, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.056199312210083, "best_so_far": -0.11041884124279022}
+{"call": 3292, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.154012680053711, "best_so_far": -0.11041884124279022}
+{"call": 3293, "smiles": "O=C(N[C@H]1CC[NH+](C2CCOCC2)C1)c1cc2ccccc2[nH]1", "score": -1.1636102199554443, "best_so_far": -0.11041884124279022}
+{"call": 3294, "smiles": "Cc1ccc(Cl)c(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c1", "score": -0.9650240540504456, "best_so_far": -0.11041884124279022}
+{"call": 3295, "smiles": "O=C(N[C@H]1CC[NH+](C2CCOCC2)C1)c1cc2ccccc2o1", "score": -1.2669254541397095, "best_so_far": -0.11041884124279022}
+{"call": 3296, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(C3CCCCC3)cc2)c1", "score": -1.0862236022949219, "best_so_far": -0.11041884124279022}
+{"call": 3297, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46253836154937744, "best_so_far": -0.11041884124279022}
+{"call": 3298, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cccc2n1", "score": -0.48931771516799927, "best_so_far": -0.11041884124279022}
+{"call": 3299, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7072697877883911, "best_so_far": -0.11041884124279022}
+{"call": 3300, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.5032877922058105, "best_so_far": -0.11041884124279022}
+{"call": 3301, "smiles": "Cc1cc(CC(=O)N2CCC(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7785637378692627, "best_so_far": -0.11041884124279022}
+{"call": 3302, "smiles": "C[C@@H]1C[NH+](CC(=O)N2CCC(c3ccc(Br)cc3)CC2)C[C@@H](C)O1", "score": -0.9081124067306519, "best_so_far": -0.11041884124279022}
+{"call": 3303, "smiles": "Cc1ccc(CC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1C", "score": -0.8233796954154968, "best_so_far": -0.11041884124279022}
+{"call": 3304, "smiles": "C[C@@H]1C[NH+](CC(=O)N2CCC(c3ccc(F)cc3)CC2)C[C@@H](C)O1", "score": -1.0089669227600098, "best_so_far": -0.11041884124279022}
+{"call": 3305, "smiles": "O=C(CN1CCOc2ccccc21)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8254915475845337, "best_so_far": -0.11041884124279022}
+{"call": 3306, "smiles": "C[C@@H]1C[NH+](CC(=O)N2CCC(c3ccc(F)cc3)CC2)C[C@@H](C)O1", "score": -1.1047747135162354, "best_so_far": -0.11041884124279022}
+{"call": 3307, "smiles": "Cc1ccc(C2CCN(C(=O)C[NH+]3C[C@@H](C)O[C@H](C)C3)CC2)cc1", "score": -1.0879124402999878, "best_so_far": -0.11041884124279022}
+{"call": 3308, "smiles": "Nc1ccc(C2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.7899904847145081, "best_so_far": -0.11041884124279022}
+{"call": 3309, "smiles": "Cc1ccc(C(=O)NC2CCN(CC(=O)O)CC2)cc1", "score": -1.5411317348480225, "best_so_far": -0.11041884124279022}
+{"call": 3310, "smiles": "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Br)cc1", "score": -0.9469674825668335, "best_so_far": -0.11041884124279022}
+{"call": 3311, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.3623086214065552, "best_so_far": -0.11041884124279022}
+{"call": 3312, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(Br)cc2)CC1", "score": -1.0734761953353882, "best_so_far": -0.11041884124279022}
+{"call": 3313, "smiles": "Cc1ccc(C2CCN(C(=O)Cc3ccc(C)c(C)c3)CC2)cc1", "score": -0.9019912481307983, "best_so_far": -0.11041884124279022}
+{"call": 3314, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.6451153755187988, "best_so_far": -0.11041884124279022}
+{"call": 3315, "smiles": "Cc1cc(CC(=O)N2CCC(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7785426378250122, "best_so_far": -0.11041884124279022}
+{"call": 3316, "smiles": "Cc1ccc(CC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1C", "score": -0.8233780264854431, "best_so_far": -0.11041884124279022}
+{"call": 3317, "smiles": "Cc1ccc(CC(=O)N2CCC(c3ccc(C)c(C)c3)CC2)cc1", "score": -0.9255744814872742, "best_so_far": -0.11041884124279022}
+{"call": 3318, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.5707732439041138, "best_so_far": -0.11041884124279022}
+{"call": 3319, "smiles": "O=C(Cc1ccc(F)c(O)c1)N1CCC(c2ccc(O)cc2)CC1", "score": -1.027700424194336, "best_so_far": -0.11041884124279022}
+{"call": 3320, "smiles": "Cc1ccc(C2CCN(C(=O)Cc3ccc(C)c(C)c3)CC2)cc1", "score": -0.8978068828582764, "best_so_far": -0.11041884124279022}
+{"call": 3321, "smiles": "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8876059055328369, "best_so_far": -0.11041884124279022}
+{"call": 3322, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874378442764282, "best_so_far": -0.11041884124279022}
+{"call": 3323, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9262161254882812, "best_so_far": -0.11041884124279022}
+{"call": 3324, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.056524395942688, "best_so_far": -0.11041884124279022}
+{"call": 3325, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9506489634513855, "best_so_far": -0.11041884124279022}
+{"call": 3326, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8492493033409119, "best_so_far": -0.11041884124279022}
+{"call": 3327, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3N)CC2)cc1", "score": -1.1082305908203125, "best_so_far": -0.11041884124279022}
+{"call": 3328, "smiles": "CCN(CCN1C(=O)c2ccccc21)Cc1ccc(Br)cc1", "score": -1.0530636310577393, "best_so_far": -0.11041884124279022}
+{"call": 3329, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3219332695007324, "best_so_far": -0.11041884124279022}
+{"call": 3330, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1Cl", "score": -0.8876239061355591, "best_so_far": -0.11041884124279022}
+{"call": 3331, "smiles": "O=C(N[C@H]1CCCN(c2cccc(F)c2)C1)c1ccccc1Br", "score": -0.8637321591377258, "best_so_far": -0.11041884124279022}
+{"call": 3332, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.213207483291626, "best_so_far": -0.11041884124279022}
+{"call": 3333, "smiles": "O=C(C1CCCCC1)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -0.9049558043479919, "best_so_far": -0.11041884124279022}
+{"call": 3334, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Br)c2)no1", "score": -0.9897665977478027, "best_so_far": -0.11041884124279022}
+{"call": 3335, "smiles": "c1ccc(CC2CCCC2NCc2cccs2)cc1", "score": -1.6436163187026978, "best_so_far": -0.11041884124279022}
+{"call": 3336, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2548178434371948, "best_so_far": -0.11041884124279022}
+{"call": 3337, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8781667351722717, "best_so_far": -0.11041884124279022}
+{"call": 3338, "smiles": "CN1CCN(c2ccc(C(=O)N3CCOC(C)(C)C3)cc2)C1=O", "score": -1.0798107385635376, "best_so_far": -0.11041884124279022}
+{"call": 3339, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.571950078010559, "best_so_far": -0.11041884124279022}
+{"call": 3340, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.9472362995147705, "best_so_far": -0.11041884124279022}
+{"call": 3341, "smiles": "O=C(Cc1ccc(Br)cc1)N[C@@H]1CCCN(C(=O)[O-])C1", "score": -1.2726496458053589, "best_so_far": -0.11041884124279022}
+{"call": 3342, "smiles": "CC(C)Cc1ccc(CC(=O)N2CC(C)OC(C)C2)cc1", "score": -1.4097844362258911, "best_so_far": -0.11041884124279022}
+{"call": 3343, "smiles": "Cc1ccc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)c(C)c1", "score": -1.2536232471466064, "best_so_far": -0.11041884124279022}
+{"call": 3344, "smiles": "CCc1nocc1C(=O)NCc1ccc(I)cc1", "score": -1.2970428466796875, "best_so_far": -0.11041884124279022}
+{"call": 3345, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0730377435684204, "best_so_far": -0.11041884124279022}
+{"call": 3346, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.102332592010498, "best_so_far": -0.11041884124279022}
+{"call": 3347, "smiles": "Cc1cc(NCc2ccc(N3CCOCC3)cc2)ccc1Br", "score": -1.1776832342147827, "best_so_far": -0.11041884124279022}
+{"call": 3348, "smiles": "N=C(O)CN1CCN(C(=O)C(=O)Nc2ccccc2)CC1", "score": -1.5351487398147583, "best_so_far": -0.11041884124279022}
+{"call": 3349, "smiles": "O=C(Cc1noc(-c2ccc(F)cc2)n1)Nc1ccccc1Br", "score": -0.9597071409225464, "best_so_far": -0.11041884124279022}
+{"call": 3350, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0851784944534302, "best_so_far": -0.11041884124279022}
+{"call": 3351, "smiles": "CCOc1ccccc1NC(=O)c1cc(C)on1", "score": -1.6115957498550415, "best_so_far": -0.11041884124279022}
+{"call": 3352, "smiles": "O=CNCCc1ccc(Br)cc1", "score": -1.7745752334594727, "best_so_far": -0.11041884124279022}
+{"call": 3353, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)c(F)c1)c1ccccc1", "score": -1.4928793907165527, "best_so_far": -0.11041884124279022}
+{"call": 3354, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1cccc(F)c1)c1ccccc1", "score": -1.3635766506195068, "best_so_far": -0.11041884124279022}
+{"call": 3355, "smiles": "O=C(c1cccc(O)c1)N1CCN(Cc2ccccc2O)CC1", "score": -1.2307273149490356, "best_so_far": -0.11041884124279022}
+{"call": 3356, "smiles": "NC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1", "score": -1.2715390920639038, "best_so_far": -0.11041884124279022}
+{"call": 3357, "smiles": "C[C@H]1CCCCN1c1ccc(NC(=O)[C@@H]2CCC[NH+](C)C2)cc1", "score": -1.078413486480713, "best_so_far": -0.11041884124279022}
+{"call": 3358, "smiles": "O=C(Nc1cc(Cl)ccc1F)[C@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.7998944520950317, "best_so_far": -0.11041884124279022}
+{"call": 3359, "smiles": "O=C(NC[C@H]1CC12CCC2)[C@H]1CCCC2(CCOCC2)O1", "score": -1.5782663822174072, "best_so_far": -0.11041884124279022}
+{"call": 3360, "smiles": "O=C(c1ccccc1[O-])N1CCC[C@H](Cc2ccc(Cl)cc2)C1", "score": -1.1084163188934326, "best_so_far": -0.11041884124279022}
+{"call": 3361, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(c2ccccc2F)C1", "score": -0.8990871906280518, "best_so_far": -0.11041884124279022}
+{"call": 3362, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.0056792497634888, "best_so_far": -0.11041884124279022}
+{"call": 3363, "smiles": "Cc1ccc(N2CCC[C@H](C(=O)Nc3ccccc3F)C2)nc1", "score": -0.9293414950370789, "best_so_far": -0.11041884124279022}
+{"call": 3364, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -1.0630465745925903, "best_so_far": -0.11041884124279022}
+{"call": 3365, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.0719267129898071, "best_so_far": -0.11041884124279022}
+{"call": 3366, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2319735288619995, "best_so_far": -0.11041884124279022}
+{"call": 3367, "smiles": "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)cc3)C2)s1", "score": -0.8372517824172974, "best_so_far": -0.11041884124279022}
+{"call": 3368, "smiles": "C[C@H]1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCCO1", "score": -1.4782686233520508, "best_so_far": -0.11041884124279022}
+{"call": 3369, "smiles": "Cc1nnc(NC(=O)Cc2ccc(-c3nn[n-]n3)cc2)s1", "score": -0.8197607398033142, "best_so_far": -0.11041884124279022}
+{"call": 3370, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@@H]3CC[NH2+]C[C@H]3O)cc2)cc1", "score": -1.1438425779342651, "best_so_far": -0.11041884124279022}
+{"call": 3371, "smiles": "Nc1ccc(Nc2ccc(C(=O)N3CCCCC3)cc2)c(F)c1", "score": -0.9988229870796204, "best_so_far": -0.11041884124279022}
+{"call": 3372, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(N)c1", "score": -1.1106898784637451, "best_so_far": -0.11041884124279022}
+{"call": 3373, "smiles": "Cc1ccc(N)c(C(=O)Nc2ccc(C3CCCCC3)cc2)c1", "score": -1.1186082363128662, "best_so_far": -0.11041884124279022}
+{"call": 3374, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCOCC1", "score": -1.064037799835205, "best_so_far": -0.11041884124279022}
+{"call": 3375, "smiles": "Cc1ccc(NC(=O)c2cccc(C3CCOCC3)c2)c(C)c1", "score": -1.2751222848892212, "best_so_far": -0.11041884124279022}
+{"call": 3376, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(O)c1", "score": -1.1626598834991455, "best_so_far": -0.11041884124279022}
+{"call": 3377, "smiles": "N#Cc1ccc(NC(=O)c2ccc(C3CCCCC3)o2)cc1", "score": -1.2821985483169556, "best_so_far": -0.11041884124279022}
+{"call": 3378, "smiles": "O=C1CCC(NC(=O)C2CC[NH+](C3CCCCC3)CC2)CC1", "score": -1.3477437496185303, "best_so_far": -0.11041884124279022}
+{"call": 3379, "smiles": "O=C(Nc1ccc(N2CCCCC2=O)cc1)C1CCOCC1", "score": -1.3983769416809082, "best_so_far": -0.11041884124279022}
+{"call": 3380, "smiles": "Oc1cc(C[NH2+]C2CC[NH+](C3CCCCC3)CC2)ccc1Br", "score": -1.0804044008255005, "best_so_far": -0.11041884124279022}
+{"call": 3381, "smiles": "O=C(c1cccc(F)c1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1174391508102417, "best_so_far": -0.11041884124279022}
+{"call": 3382, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cc1", "score": -1.040468454360962, "best_so_far": -0.11041884124279022}
+{"call": 3383, "smiles": "O=C([C@@H]1CC=CCC1)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.414008617401123, "best_so_far": -0.11041884124279022}
+{"call": 3384, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1073037385940552, "best_so_far": -0.11041884124279022}
+{"call": 3385, "smiles": "O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CCN2", "score": -1.3785276412963867, "best_so_far": -0.11041884124279022}
+{"call": 3386, "smiles": "O=C(C[NH+]1CCOC[C@H]1c1ccccc1)Nc1ccc(Cl)cc1", "score": -1.3763023614883423, "best_so_far": -0.11041884124279022}
+{"call": 3387, "smiles": "O=C(Cc1c(F)cc(Cl)cc1Cl)NCc1ccc(Cl)cc1", "score": -0.589387059211731, "best_so_far": -0.11041884124279022}
+{"call": 3388, "smiles": "O=C(CC1CCOCC1)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -1.1768192052841187, "best_so_far": -0.11041884124279022}
+{"call": 3389, "smiles": "Cc1nnc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.8408706188201904, "best_so_far": -0.11041884124279022}
+{"call": 3390, "smiles": "C[NH+]1CCN(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2Cl)CC1", "score": -0.9720369577407837, "best_so_far": -0.11041884124279022}
+{"call": 3391, "smiles": "Cc1ccc(CC(=O)N2CCCC[C@H]2Cc2ccccc2)cc1", "score": -1.404416799545288, "best_so_far": -0.11041884124279022}
+{"call": 3392, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(C)n1", "score": -0.896629810333252, "best_so_far": -0.11041884124279022}
+{"call": 3393, "smiles": "O=C(Cc1cc(F)c(F)cc1F)NCc1ccc(Br)cc1", "score": -0.7192835211753845, "best_so_far": -0.11041884124279022}
+{"call": 3394, "smiles": "Cc1cc(F)ccc1CNC(=O)C[NH+]1C[C@@H](C)O[C@@H](C)C1", "score": -1.2012559175491333, "best_so_far": -0.11041884124279022}
+{"call": 3395, "smiles": "O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)CCO2", "score": -1.431877851486206, "best_so_far": -0.11041884124279022}
+{"call": 3396, "smiles": "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(F)c(F)c1", "score": -0.7029136419296265, "best_so_far": -0.11041884124279022}
+{"call": 3397, "smiles": "Cc1ccccc1CC(=O)Nc1ccc(-c2nncn2C)cc1", "score": -1.045964002609253, "best_so_far": -0.11041884124279022}
+{"call": 3398, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccn2)cc1", "score": -1.4958301782608032, "best_so_far": -0.11041884124279022}
+{"call": 3399, "smiles": "CC(=O)c1ccc(CC(=O)Nc2ccc(Br)nc2)cc1", "score": -1.22581148147583, "best_so_far": -0.11041884124279022}
+{"call": 3400, "smiles": "CC(C)Cc1ccc(CC(=O)Nc2ccc(F)cc2)cc1", "score": -1.5326039791107178, "best_so_far": -0.11041884124279022}
+{"call": 3401, "smiles": "O=C(NC1CCN(C(O)=NC2CCCCC2)CC1)c1ccc(F)cc1", "score": -1.0537066459655762, "best_so_far": -0.11041884124279022}
+{"call": 3402, "smiles": "O=C(Nc1ccccc1F)c1ccc(O)cc1", "score": -1.6162664890289307, "best_so_far": -0.11041884124279022}
+{"call": 3403, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3cnn(C)c3)C2)cc1", "score": -1.1753655672073364, "best_so_far": -0.11041884124279022}
+{"call": 3404, "smiles": "O=C(Nc1noc(-c2ccc(Cl)s2)n1)c1ccc(F)cc1", "score": -0.8388457894325256, "best_so_far": -0.11041884124279022}
+{"call": 3405, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "score": -0.6982550621032715, "best_so_far": -0.11041884124279022}
+{"call": 3406, "smiles": "Cc1noc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)n1", "score": -1.056328296661377, "best_so_far": -0.11041884124279022}
+{"call": 3407, "smiles": "Cc1nc(C[C@H]2CCCN2C(=O)c2ccc(F)cc2)no1", "score": -1.0444034337997437, "best_so_far": -0.11041884124279022}
+{"call": 3408, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.7901180386543274, "best_so_far": -0.11041884124279022}
+{"call": 3409, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0905400514602661, "best_so_far": -0.11041884124279022}
+{"call": 3410, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CCCC[C@H]1c1ccccc1", "score": -1.084981918334961, "best_so_far": -0.11041884124279022}
+{"call": 3411, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(Br)cc1F", "score": -0.7965484857559204, "best_so_far": -0.11041884124279022}
+{"call": 3412, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@@H]2c2ccccc2)c(C)c1", "score": -1.0877622365951538, "best_so_far": -0.11041884124279022}
+{"call": 3413, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCC(c3ccccc3F)CC2)C1", "score": -0.9542905688285828, "best_so_far": -0.11041884124279022}
+{"call": 3414, "smiles": "O=C(N[C@H]1CCC[C@@H](O)C1)[C@H]1CCCN(c2ccccc2Cl)C1", "score": -0.9681665301322937, "best_so_far": -0.11041884124279022}
+{"call": 3415, "smiles": "C[NH+]1CCC[C@H](NC(=O)[C@H]2CCCN(c3ccccc3F)C2)C1", "score": -1.0465604066848755, "best_so_far": -0.11041884124279022}
+{"call": 3416, "smiles": "O=C(Nc1ccc(O)cc1)[C@H]1CCCN(c2ccccc2Cl)C1", "score": -1.025924801826477, "best_so_far": -0.11041884124279022}
+{"call": 3417, "smiles": "O=C(Nc1ccccc1O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -1.1195021867752075, "best_so_far": -0.11041884124279022}
+{"call": 3418, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1cccc(O)c1", "score": -1.0747601985931396, "best_so_far": -0.11041884124279022}
+{"call": 3419, "smiles": "[NH3+]c1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(Cl)c1", "score": -1.0689078569412231, "best_so_far": -0.11041884124279022}
+{"call": 3420, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cn2)C1)c1ccccc1F", "score": -0.956775426864624, "best_so_far": -0.11041884124279022}
+{"call": 3421, "smiles": "C[NH+]1CCC(NC(=O)N2CCCC[C@@H]2c2ccccc2Cl)CC1", "score": -0.8947810530662537, "best_so_far": -0.11041884124279022}
+{"call": 3422, "smiles": "COC(=O)N1CCC[C@@H]1C(=O)Nc1ccccc1I", "score": -1.2369672060012817, "best_so_far": -0.11041884124279022}
+{"call": 3423, "smiles": "COC(=O)N1CCC[C@H]1C(=O)Nc1ccccc1I", "score": -1.2319674491882324, "best_so_far": -0.11041884124279022}
+{"call": 3424, "smiles": "C[NH+]1CCC(NC(=O)N2CCCC[C@H]2c2ccccc2Cl)CC1", "score": -0.9490543007850647, "best_so_far": -0.11041884124279022}
+{"call": 3425, "smiles": "Cc1nnc(NC(=O)[C@H]2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.7494999170303345, "best_so_far": -0.11041884124279022}
+{"call": 3426, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Br)cc2)s1", "score": -0.6435683369636536, "best_so_far": -0.11041884124279022}
+{"call": 3427, "smiles": "Cc1nnc(NC(=O)[C@H]2CCC[C@H]2c2ccc(Br)cc2)s1", "score": -0.640409529209137, "best_so_far": -0.11041884124279022}
+{"call": 3428, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.8599286675453186, "best_so_far": -0.11041884124279022}
+{"call": 3429, "smiles": "O=C(Cc1ccc(F)cc1F)NCc1ccc(Br)c(F)c1", "score": -0.7444671988487244, "best_so_far": -0.11041884124279022}
+{"call": 3430, "smiles": "O=C(Cc1ccc(Cl)cc1Br)NCc1ccc(F)c(F)c1", "score": -0.7073131799697876, "best_so_far": -0.11041884124279022}
+{"call": 3431, "smiles": "Cc1ccc(CC(=O)NCc2ccc(C)c(Br)c2)c(C)c1", "score": -0.9454412460327148, "best_so_far": -0.11041884124279022}
+{"call": 3432, "smiles": "Cc1cc(CC(=O)NCc2ccc(C)c(Br)c2)ccc1Br", "score": -0.8120449781417847, "best_so_far": -0.11041884124279022}
+{"call": 3433, "smiles": "Cc1ccc(CNC(=O)Cc2cc(F)c(C)cc2F)cc1", "score": -0.9505577087402344, "best_so_far": -0.11041884124279022}
+{"call": 3434, "smiles": "O=C(Cc1c(F)cc(F)cc1F)NCc1ccc(O)cc1", "score": -0.9099166989326477, "best_so_far": -0.11041884124279022}
+{"call": 3435, "smiles": "Cc1ccc(CNC(=O)Cc2c(C)cc(Br)cc2C)cc1", "score": -0.9116131663322449, "best_so_far": -0.11041884124279022}
+{"call": 3436, "smiles": "O=C(Cc1c(F)cc(F)cc1F)NCc1ccc(Br)cc1", "score": -0.644456684589386, "best_so_far": -0.11041884124279022}
+{"call": 3437, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.8576660752296448, "best_so_far": -0.11041884124279022}
+{"call": 3438, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.7619407773017883, "best_so_far": -0.11041884124279022}
+{"call": 3439, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.7598381042480469, "best_so_far": -0.11041884124279022}
+{"call": 3440, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.8562844395637512, "best_so_far": -0.11041884124279022}
+{"call": 3441, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@@H]1c1ccccc1", "score": -0.9568967819213867, "best_so_far": -0.11041884124279022}
+{"call": 3442, "smiles": "Cc1cc(F)ccc1NC(=O)[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.9811636805534363, "best_so_far": -0.11041884124279022}
+{"call": 3443, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1)c1ccc(F)cc1Cl", "score": -0.84750896692276, "best_so_far": -0.11041884124279022}
+{"call": 3444, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@H]1CCCC[C@H]1c1ccccc1", "score": -0.8918927907943726, "best_so_far": -0.11041884124279022}
+{"call": 3445, "smiles": "Cc1ccc(-c2nc(NC(=O)c3ccc(O)cc3)ns2)s1", "score": -0.8756868839263916, "best_so_far": -0.11041884124279022}
+{"call": 3446, "smiles": "Cc1noc(-c2csc(NC(=O)c3ccc(F)cc3)n2)n1", "score": -0.824078381061554, "best_so_far": -0.11041884124279022}
+{"call": 3447, "smiles": "Cc1ccc(-c2nc(NC(=O)c3ccc(Br)cc3)ns2)s1", "score": -0.7580916881561279, "best_so_far": -0.11041884124279022}
+{"call": 3448, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3nc(C)no3)cs2)cc1", "score": -0.8939180970191956, "best_so_far": -0.11041884124279022}
+{"call": 3449, "smiles": "C[NH+]1CCC(NC(=O)N2CCCC[C@@H]2c2ccccc2F)CC1", "score": -0.9484769105911255, "best_so_far": -0.11041884124279022}
+{"call": 3450, "smiles": "C[NH+]1CCC(NC(=O)[C@@H]2CCCC[C@H]2c2ccccc2Cl)CC1", "score": -0.8881394863128662, "best_so_far": -0.11041884124279022}
+{"call": 3451, "smiles": "Cc1ccccc1[C@H]1CCCCN1C(=O)NC1CC[NH+](C)CC1", "score": -1.0253194570541382, "best_so_far": -0.11041884124279022}
+{"call": 3452, "smiles": "C[NH+]1CCC(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2F)CC1", "score": -0.9383143186569214, "best_so_far": -0.11041884124279022}
+{"call": 3453, "smiles": "C[NH+]1CCN(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2F)CC1", "score": -0.9290549159049988, "best_so_far": -0.11041884124279022}
+{"call": 3454, "smiles": "C[NH+]1CCN(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2Cl)CC1", "score": -0.861595869064331, "best_so_far": -0.11041884124279022}
+{"call": 3455, "smiles": "C[NH+]1CCC(NC(=O)N2CCCC[C@@H]2c2ccccc2Cl)CC1", "score": -0.8790858387947083, "best_so_far": -0.11041884124279022}
+{"call": 3456, "smiles": "C[NH+]1CCC(NC(=O)N2CCCC[C@@H]2c2ccccc2F)CC1", "score": -1.0562220811843872, "best_so_far": -0.11041884124279022}
+{"call": 3457, "smiles": "O=C([O-])Cc1cccc(NC(=O)c2cc3ccccc3[nH]2)c1", "score": -1.2808921337127686, "best_so_far": -0.11041884124279022}
+{"call": 3458, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0656321048736572, "best_so_far": -0.11041884124279022}
+{"call": 3459, "smiles": "CCOC(=O)C1CCN(C(=O)[C@H]2CCc3ccccc32)CC1", "score": -1.205440878868103, "best_so_far": -0.11041884124279022}
+{"call": 3460, "smiles": "C[C@H]1[NH2+]CCC[C@H]1C(=O)Nc1ccc(N2CCCC2=O)cc1", "score": -1.083200454711914, "best_so_far": -0.11041884124279022}
+{"call": 3461, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023242473602295, "best_so_far": -0.11041884124279022}
+{"call": 3462, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccccc1Cl)c1ccc(F)cc1", "score": -0.972154438495636, "best_so_far": -0.11041884124279022}
+{"call": 3463, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@H]1c1ccc(F)cc1)c1ccccc1Br", "score": -0.8999719023704529, "best_so_far": -0.11041884124279022}
+{"call": 3464, "smiles": "CC[C@H](C(=O)Nc1ccc(-c2nn[n-]n2)cc1)c1ccccc1", "score": -1.0865837335586548, "best_so_far": -0.11041884124279022}
+{"call": 3465, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(N)cc3)cc2)CC1", "score": -1.314017653465271, "best_so_far": -0.11041884124279022}
+{"call": 3466, "smiles": "O=C(NCc1ccc(Br)cc1)c1cc2ccc(Br)cc2o1", "score": -0.9272689819335938, "best_so_far": -0.11041884124279022}
+{"call": 3467, "smiles": "O=C(c1ccc2ncsc2c1)N1CC[C@@H](Cc2ccccc2)C1", "score": -1.0392251014709473, "best_so_far": -0.11041884124279022}
+{"call": 3468, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8783169984817505, "best_so_far": -0.11041884124279022}
+{"call": 3469, "smiles": "C[C@@H]1CN(C(=O)NCc2cc3ccccc3o2)C[C@H](C)O1", "score": -1.3978040218353271, "best_so_far": -0.11041884124279022}
+{"call": 3470, "smiles": "C[C@@H]1COCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.4718097448349, "best_so_far": -0.11041884124279022}
+{"call": 3471, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.7204557657241821, "best_so_far": -0.11041884124279022}
+{"call": 3472, "smiles": "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccc1", "score": -1.3193602561950684, "best_so_far": -0.11041884124279022}
+{"call": 3473, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3552716970443726, "best_so_far": -0.11041884124279022}
+{"call": 3474, "smiles": "Cc1ccc(-n2nccc2NC(=O)c2cc(C)on2)cc1", "score": -1.2877792119979858, "best_so_far": -0.11041884124279022}
+{"call": 3475, "smiles": "c1ccc(CN2CC3CCC(C2)N3Cc2ccccc2)cc1", "score": -1.4023590087890625, "best_so_far": -0.11041884124279022}
+{"call": 3476, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)c1ccc(Cl)o1", "score": -1.06275475025177, "best_so_far": -0.11041884124279022}
+{"call": 3477, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)[C@@H]1CC12CCCC2", "score": -1.1970229148864746, "best_so_far": -0.11041884124279022}
+{"call": 3478, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0715539455413818, "best_so_far": -0.11041884124279022}
+{"call": 3479, "smiles": "C[NH+]1CCC[C@H](CNC(=O)c2coc3ccc(Br)cc23)C1", "score": -0.9752897620201111, "best_so_far": -0.11041884124279022}
+{"call": 3480, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Br)cc1", "score": -0.8018230199813843, "best_so_far": -0.11041884124279022}
+{"call": 3481, "smiles": "Fc1ccccc1-c1ccc(NC[C@H]2CCC(F)(F)C2)cc1", "score": -1.1692392826080322, "best_so_far": -0.11041884124279022}
+{"call": 3482, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1ccc2ncsc2c1", "score": -1.0026319026947021, "best_so_far": -0.11041884124279022}
+{"call": 3483, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(F)cc2)no1", "score": -1.2052010297775269, "best_so_far": -0.11041884124279022}
+{"call": 3484, "smiles": "Cc1cc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)c(C)o1", "score": -1.0837516784667969, "best_so_far": -0.11041884124279022}
+{"call": 3485, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.4306780099868774, "best_so_far": -0.11041884124279022}
+{"call": 3486, "smiles": "Cc1ccc(C[NH+]2CCC[C@@H](NC(=O)C[C@@H](C)[NH3+])C2)cc1", "score": -1.4794751405715942, "best_so_far": -0.11041884124279022}
+{"call": 3487, "smiles": "CCc1cc(C(=O)OCc2ccc(Cl)cc2)n[nH]1", "score": -1.4596672058105469, "best_so_far": -0.11041884124279022}
+{"call": 3488, "smiles": "N#CC1CCCC1C(=O)N1CCN(Cc2ccc(Br)s2)CC1", "score": -0.7585824728012085, "best_so_far": -0.11041884124279022}
+{"call": 3489, "smiles": "O=C(CC1CCCCC1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.3982778787612915, "best_so_far": -0.11041884124279022}
+{"call": 3490, "smiles": "CC[NH+]1CCN2SC(C)=NC=C(CCC3CCC[C@@H]3C2=O)C1", "score": -0.0064347474835813046, "best_so_far": -0.0064347474835813046}
+{"call": 3491, "smiles": "O=C(COc1ccccc1F)N1CCN(C2CCCCC2)CC1", "score": -1.2084685564041138, "best_so_far": -0.0064347474835813046}
+{"call": 3492, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCC(CC(F)(F)F)CC2)C1", "score": -1.096347451210022, "best_so_far": -0.0064347474835813046}
+{"call": 3493, "smiles": "O=C(c1cncnc1)N1CCC[C@H](Oc2ccc(Cl)cc2Cl)C1", "score": -0.7846426963806152, "best_so_far": -0.0064347474835813046}
+{"call": 3494, "smiles": "Cc1cc(C)cc(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)c1", "score": -1.2085388898849487, "best_so_far": -0.0064347474835813046}
+{"call": 3495, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3F)CC2)nn1", "score": -0.9232050180435181, "best_so_far": -0.0064347474835813046}
+{"call": 3496, "smiles": "O=C(Nc1ccccc1Cl)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8809295892715454, "best_so_far": -0.0064347474835813046}
+{"call": 3497, "smiles": "C[C@H](C[NH+]1CCCC1)NC(=O)N1CCC2(CCCC2)CC1", "score": -1.542162537574768, "best_so_far": -0.0064347474835813046}
+{"call": 3498, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.087845802307129, "best_so_far": -0.0064347474835813046}
+{"call": 3499, "smiles": "C[C@H](O)CC[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.4476280212402344, "best_so_far": -0.0064347474835813046}
+{"call": 3500, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0675445795059204, "best_so_far": -0.0064347474835813046}
+{"call": 3501, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.394074410200119, "best_so_far": -0.0064347474835813046}
+{"call": 3502, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.139341115951538, "best_so_far": -0.0064347474835813046}
+{"call": 3503, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.3123081922531128, "best_so_far": -0.0064347474835813046}
+{"call": 3504, "smiles": "O=C(c1cccc(F)c1O)N1CCN(Cc2ccccc2)CC1", "score": -1.2323436737060547, "best_so_far": -0.0064347474835813046}
+{"call": 3505, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(Br)cc3)cc2o1", "score": -0.9920067191123962, "best_so_far": -0.0064347474835813046}
+{"call": 3506, "smiles": "O=C(NCc1nc2ccc(Br)cc2s1)c1ccc(Cl)cc1", "score": -0.61065274477005, "best_so_far": -0.0064347474835813046}
+{"call": 3507, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(Cl)cc3)[nH]c2c1", "score": -0.8700973391532898, "best_so_far": -0.0064347474835813046}
+{"call": 3508, "smiles": "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cc1", "score": -1.1591509580612183, "best_so_far": -0.0064347474835813046}
+{"call": 3509, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.983544111251831, "best_so_far": -0.0064347474835813046}
+{"call": 3510, "smiles": "O=C(N[C@H]1CCC[C@@H]([NH+]2CCCCC2)C1)C1CC(F)(F)C1", "score": -1.0449557304382324, "best_so_far": -0.0064347474835813046}
+{"call": 3511, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.4927620887756348, "best_so_far": -0.0064347474835813046}
+{"call": 3512, "smiles": "CCCC(=O)N1CCC(NC(=O)c2ccc(C)cc2Cl)CC1", "score": -1.0199545621871948, "best_so_far": -0.0064347474835813046}
+{"call": 3513, "smiles": "CC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -1.3094329833984375, "best_so_far": -0.0064347474835813046}
+{"call": 3514, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2102612257003784, "best_so_far": -0.0064347474835813046}
+{"call": 3515, "smiles": "Cc1ccccc1[C@@H]1C[C@H](NC(=O)N2CC[NH+](C)CC2)CCO1", "score": -1.3310153484344482, "best_so_far": -0.0064347474835813046}
+{"call": 3516, "smiles": "C[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1781147718429565, "best_so_far": -0.0064347474835813046}
+{"call": 3517, "smiles": "Cc1ccc(-c2ccccc2)c(NCc2ccc(Cl)cc2)c1", "score": -1.1669503450393677, "best_so_far": -0.0064347474835813046}
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+{"call": 3519, "smiles": "Cc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1", "score": -1.5200129747390747, "best_so_far": -0.0064347474835813046}
+{"call": 3520, "smiles": "Cc1noc(-c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)n1", "score": -0.9695771336555481, "best_so_far": -0.0064347474835813046}
+{"call": 3521, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCC3(C)C)CC2)o1", "score": -1.2420023679733276, "best_so_far": -0.0064347474835813046}
+{"call": 3522, "smiles": "Cc1ccc(CN2CC[NH+]([C@@H]3CCC[C@@H]3C(=O)[O-])CC2)o1", "score": -1.2986297607421875, "best_so_far": -0.0064347474835813046}
+{"call": 3523, "smiles": "Cc1ccc(C(=O)N2CCC(CN3CCCCC3=O)CC2)o1", "score": -1.1991900205612183, "best_so_far": -0.0064347474835813046}
+{"call": 3524, "smiles": "Cc1ccc(C(=O)N2CCC(CN3CCCCC3=O)CC2)o1", "score": -1.2128126621246338, "best_so_far": -0.0064347474835813046}
+{"call": 3525, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.36882922053337097, "best_so_far": -0.0064347474835813046}
+{"call": 3526, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(O)c4ccccc34)CC2)cc1", "score": -0.7709827423095703, "best_so_far": -0.0064347474835813046}
+{"call": 3527, "smiles": "O=C([C@@H]1CC[NH+](C2CCOCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8763917088508606, "best_so_far": -0.0064347474835813046}
+{"call": 3528, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2030560970306396, "best_so_far": -0.0064347474835813046}
+{"call": 3529, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(O)cc3)ccc2[nH]1", "score": -1.0672558546066284, "best_so_far": -0.0064347474835813046}
+{"call": 3530, "smiles": "O=C(NCc1ccc(Cl)nc1)N1CCC2(CCOCC2)C1", "score": -1.4240204095840454, "best_so_far": -0.0064347474835813046}
+{"call": 3531, "smiles": "Nc1ccc2sc(C(=O)NCc3ccc(F)cc3)cc2c1", "score": -1.0530891418457031, "best_so_far": -0.0064347474835813046}
+{"call": 3532, "smiles": "O=C(NCc1ccccc1O)N1CCOC2(CCCC2)C1", "score": -1.5644934177398682, "best_so_far": -0.0064347474835813046}
+{"call": 3533, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0119866132736206, "best_so_far": -0.0064347474835813046}
+{"call": 3534, "smiles": "C[NH+]1CCN([C@@H]2CCCN(C(=O)Nc3ccccc3Cl)C2)CC1", "score": -0.9739739298820496, "best_so_far": -0.0064347474835813046}
+{"call": 3535, "smiles": "C[NH+]1CCC(C(=O)N2CCC(Cc3ccccc3Cl)CC2)CC1", "score": -0.9356824159622192, "best_so_far": -0.0064347474835813046}
+{"call": 3536, "smiles": "Cc1ccccc1OC1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.2877506017684937, "best_so_far": -0.0064347474835813046}
+{"call": 3537, "smiles": "C[C@@H]1CCc2sc(CNC(=O)c3ccccc3F)nc2C1", "score": -0.6527130007743835, "best_so_far": -0.0064347474835813046}
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+{"call": 3544, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0808039903640747, "best_so_far": -0.0064347474835813046}
+{"call": 3545, "smiles": "Cc1cc(Br)ccc1OC1CCN(C(=O)c2cccnc2)CC1", "score": -0.9817571043968201, "best_so_far": -0.0064347474835813046}
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+{"call": 3576, "smiles": "Cc1ccccc1CN1CCC(C(=O)N2CC[NH+](C)CC2)CC1", "score": -1.1060367822647095, "best_so_far": -0.0064347474835813046}
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+{"call": 3629, "smiles": "O=CNC1CC[NH+](Cc2ccccc2)CC1", "score": -1.7600924968719482, "best_so_far": -0.0064347474835813046}
+{"call": 3630, "smiles": "O=CNCc1cccc(F)c1", "score": -1.9539527893066406, "best_so_far": -0.0064347474835813046}
+{"call": 3631, "smiles": "Cc1ccccc1", "score": -2.1263444423675537, "best_so_far": -0.0064347474835813046}
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+{"call": 3633, "smiles": "O=CNC1CCC1", "score": -2.1147477626800537, "best_so_far": -0.0064347474835813046}
+{"call": 3634, "smiles": "Cc1ccccc1", "score": -2.1263444423675537, "best_so_far": -0.0064347474835813046}
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+{"call": 3640, "smiles": "O=CNc1ccccc1", "score": -2.047834634780884, "best_so_far": -0.0064347474835813046}
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+{"call": 3741, "smiles": "C[C@H](NC(=O)c1ccc(F)cc1F)c1ccc(Cl)c(F)c1", "score": -0.5757511854171753, "best_so_far": -0.0064347474835813046}
+{"call": 3742, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.8190728425979614, "best_so_far": -0.0064347474835813046}
+{"call": 3743, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -1.0283478498458862, "best_so_far": -0.0064347474835813046}
+{"call": 3744, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9748328328132629, "best_so_far": -0.0064347474835813046}
+{"call": 3745, "smiles": "Cc1cccc([C@H]2C[C@H](NC(=O)c3ccc(Cl)cn3)C2)c1", "score": -0.9987975358963013, "best_so_far": -0.0064347474835813046}
+{"call": 3746, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0502392053604126, "best_so_far": -0.0064347474835813046}
+{"call": 3747, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0233592987060547, "best_so_far": -0.0064347474835813046}
+{"call": 3748, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)C1", "score": -1.0082741975784302, "best_so_far": -0.0064347474835813046}
+{"call": 3749, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(Br)cc2)CC1", "score": -0.8666067123413086, "best_so_far": -0.0064347474835813046}
+{"call": 3750, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1942484378814697, "best_so_far": -0.0064347474835813046}
+{"call": 3751, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCOC2)CC1", "score": -1.291943907737732, "best_so_far": -0.0064347474835813046}
+{"call": 3752, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.211387038230896, "best_so_far": -0.0064347474835813046}
+{"call": 3753, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.2021987438201904, "best_so_far": -0.0064347474835813046}
+{"call": 3754, "smiles": "Nc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1", "score": -1.209218144416809, "best_so_far": -0.0064347474835813046}
+{"call": 3755, "smiles": "O=C(NCc1ccc(I)c(F)c1)c1cc2ccccc2s1", "score": -0.7621119022369385, "best_so_far": -0.0064347474835813046}
+{"call": 3756, "smiles": "O=C(NCc1ccc(O)c(Cl)c1)c1ccc2nonc2c1", "score": -0.928499162197113, "best_so_far": -0.0064347474835813046}
+{"call": 3757, "smiles": "Cc1cc(CNC(=O)c2ccc3nc[nH]c3c2)ccc1F", "score": -1.040626883506775, "best_so_far": -0.0064347474835813046}
+{"call": 3758, "smiles": "Cc1ccc(C(=O)NC[C@H](O)c2ccc(F)c(F)c2)cc1", "score": -1.0935523509979248, "best_so_far": -0.0064347474835813046}
+{"call": 3759, "smiles": "CCC1CCN(C(=O)c2ccccc2N2CC[NH+](C)CC2)CC1", "score": -1.126942753791809, "best_so_far": -0.0064347474835813046}
+{"call": 3760, "smiles": "CC(C)C1CCN(C(=O)c2ccccc2N2CCOCC2)CC1", "score": -1.0327727794647217, "best_so_far": -0.0064347474835813046}
+{"call": 3761, "smiles": "CC(C)C1CCN(C(=O)c2ccccc2N2CCOCC2)CC1", "score": -1.0468840599060059, "best_so_far": -0.0064347474835813046}
+{"call": 3762, "smiles": "CCC1CCN(C(=O)c2cccnc2N2CC[NH+](C)CC2)CC1", "score": -0.8840966820716858, "best_so_far": -0.0064347474835813046}
+{"call": 3763, "smiles": "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8791961669921875, "best_so_far": -0.0064347474835813046}
+{"call": 3764, "smiles": "O=C(C1CCCCCC1)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.2192610502243042, "best_so_far": -0.0064347474835813046}
+{"call": 3765, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.005674958229065, "best_so_far": -0.0064347474835813046}
+{"call": 3766, "smiles": "O=C(C1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8772077560424805, "best_so_far": -0.0064347474835813046}
+{"call": 3767, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H](C)c1ccc(Cl)c(F)c1", "score": -0.7455727458000183, "best_so_far": -0.0064347474835813046}
+{"call": 3768, "smiles": "Cc1ccc(Br)cc1C(=O)N[C@@H](C)c1ccc(F)c(F)c1", "score": -0.5772737860679626, "best_so_far": -0.0064347474835813046}
+{"call": 3769, "smiles": "C[C@H](NC(=O)c1ccc(F)cc1F)c1ccc(F)c(F)c1", "score": -0.64494788646698, "best_so_far": -0.0064347474835813046}
+{"call": 3770, "smiles": "CC(NC(=O)c1ccc(F)cc1Br)c1ccc(F)c(F)c1", "score": -0.6412254571914673, "best_so_far": -0.0064347474835813046}
+{"call": 3771, "smiles": "O=C(NC1CCN(c2cc(Cl)ccc2F)CC1)[C@@H]1CCC[NH2+]C1", "score": -0.773043155670166, "best_so_far": -0.0064347474835813046}
+{"call": 3772, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@@H]2C[C@H]2c2cc(Cl)ccc2Cl)C1", "score": -0.7340592741966248, "best_so_far": -0.0064347474835813046}
+{"call": 3773, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@@H]2C[C@H]2c2cc(F)ccc2F)C1", "score": -0.8031739592552185, "best_so_far": -0.0064347474835813046}
+{"call": 3774, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@H]2C[C@H]2c2cc(F)ccc2F)C1", "score": -0.7867487072944641, "best_so_far": -0.0064347474835813046}
+{"call": 3775, "smiles": "Cc1ccc(Cl)c(N2CCN(C(=O)Nc3ccccc3)CC2)c1", "score": -1.003847599029541, "best_so_far": -0.0064347474835813046}
+{"call": 3776, "smiles": "O=C(NC1CCOCC1)N1CCN(c2cc(Cl)ccc2F)CC1", "score": -0.8818350434303284, "best_so_far": -0.0064347474835813046}
+{"call": 3777, "smiles": "O=C(NC1CC[NH2+]CC1)N1CCN(c2cc(Cl)ccc2Cl)CC1", "score": -0.7762802839279175, "best_so_far": -0.0064347474835813046}
+{"call": 3778, "smiles": "O=C(Nc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.99362713098526, "best_so_far": -0.0064347474835813046}
+{"call": 3779, "smiles": "O=C(NCc1ccc(F)c(O)c1)c1ccc2[nH]ncc2c1", "score": -1.0219757556915283, "best_so_far": -0.0064347474835813046}
+{"call": 3780, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1cc2ccccn2n1", "score": -0.8249279856681824, "best_so_far": -0.0064347474835813046}
+{"call": 3781, "smiles": "Cc1cc(CNC(=O)c2ccc3[nH]ncc3c2)ccc1Cl", "score": -0.8911644816398621, "best_so_far": -0.0064347474835813046}
+{"call": 3782, "smiles": "Cc1cc(CNC(=O)c2ccc3[nH]ncc3c2)ccc1Cl", "score": -0.8960075974464417, "best_so_far": -0.0064347474835813046}
+{"call": 3783, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cc2ccccc2[nH]1", "score": -1.088187575340271, "best_so_far": -0.0064347474835813046}
+{"call": 3784, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2[nH]ccc2c1", "score": -0.9743767976760864, "best_so_far": -0.0064347474835813046}
+{"call": 3785, "smiles": "O=C(NCc1ccc(O)c(F)c1)c1cc2ccccc2s1", "score": -1.001839518547058, "best_so_far": -0.0064347474835813046}
+{"call": 3786, "smiles": "Nc1ccc(CNC(=O)c2ccc3cc[nH]c3c2)cc1F", "score": -0.9955254197120667, "best_so_far": -0.0064347474835813046}
+{"call": 3787, "smiles": "Cc1[nH]ccc1C(=O)NC1CCN(c2cc(F)ccc2F)CC1", "score": -0.7205148935317993, "best_so_far": -0.0064347474835813046}
+{"call": 3788, "smiles": "Cc1nocc1C(=O)NC1CCN(c2cc(F)ccc2F)CC1", "score": -0.8018989562988281, "best_so_far": -0.0064347474835813046}
+{"call": 3789, "smiles": "Cc1nocc1C(=O)NC1CCN(c2cc(Cl)ccc2F)CC1", "score": -0.6390065550804138, "best_so_far": -0.0064347474835813046}
+{"call": 3790, "smiles": "Cc1ccc(F)cc1N1CCC(NC(=O)c2ccnn2C)CC1", "score": -0.7355287671089172, "best_so_far": -0.0064347474835813046}
+{"call": 3791, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8025362491607666, "best_so_far": -0.0064347474835813046}
+{"call": 3792, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.7516309022903442, "best_so_far": -0.0064347474835813046}
+{"call": 3793, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CCc2sccc2C1", "score": -0.8056966066360474, "best_so_far": -0.0064347474835813046}
+{"call": 3794, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CCc2occc2C1", "score": -0.9440189003944397, "best_so_far": -0.0064347474835813046}
+{"call": 3795, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8627218008041382, "best_so_far": -0.0064347474835813046}
+{"call": 3796, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9526858925819397, "best_so_far": -0.0064347474835813046}
+{"call": 3797, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874227643013, "best_so_far": -0.0064347474835813046}
+{"call": 3798, "smiles": "O=C(Nc1ncccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9176568388938904, "best_so_far": -0.0064347474835813046}
+{"call": 3799, "smiles": "OC1(Cc2ccccc2)CCN(Cc2ccc(Br)cc2)CC1", "score": -1.4592492580413818, "best_so_far": -0.0064347474835813046}
+{"call": 3800, "smiles": "O=C(c1cccc(F)c1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1877375841140747, "best_so_far": -0.0064347474835813046}
+{"call": 3801, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1638832092285156, "best_so_far": -0.0064347474835813046}
+{"call": 3802, "smiles": "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(Br)c1", "score": -0.6411833763122559, "best_so_far": -0.0064347474835813046}
+{"call": 3803, "smiles": "Cc1cccnc1NC(=O)N1CC[C@@H](c2ccccc2)[C@H](C)C1", "score": -0.9584196209907532, "best_so_far": -0.0064347474835813046}
+{"call": 3804, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1308441162109375, "best_so_far": -0.0064347474835813046}
+{"call": 3805, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Br)cc3)cn2)cc1", "score": -1.024993658065796, "best_so_far": -0.0064347474835813046}
+{"call": 3806, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.0554437637329102, "best_so_far": -0.0064347474835813046}
+{"call": 3807, "smiles": "O=C(c1ccc(O)cc1)N1CCC[C@@H](c2cc(F)c(F)c(F)c2)C1", "score": -0.5542423129081726, "best_so_far": -0.0064347474835813046}
+{"call": 3808, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.48930245637893677, "best_so_far": -0.0064347474835813046}
+{"call": 3809, "smiles": "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Cl)cc1", "score": -1.07814359664917, "best_so_far": -0.0064347474835813046}
+{"call": 3810, "smiles": "Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc(C)cc2)cc1", "score": -1.5094938278198242, "best_so_far": -0.0064347474835813046}
+{"call": 3811, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)oc2C1", "score": -0.7227993607521057, "best_so_far": -0.0064347474835813046}
+{"call": 3812, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)N3CCCCCC3)cc2)CC1", "score": -1.3399250507354736, "best_so_far": -0.0064347474835813046}
+{"call": 3813, "smiles": "Cc1ccc(N2CCC(NC(=O)C3CCCCCC3)CC2)cc1", "score": -1.2682164907455444, "best_so_far": -0.0064347474835813046}
+{"call": 3814, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0136200189590454, "best_so_far": -0.0064347474835813046}
+{"call": 3815, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)c1ccccn1", "score": -0.7912110686302185, "best_so_far": -0.0064347474835813046}
+{"call": 3816, "smiles": "C[C@@H]1C[C@@H](NC(=O)N2CC[NH+](C)CC2)CC[C@H]1c1ccccc1", "score": -1.1863880157470703, "best_so_far": -0.0064347474835813046}
+{"call": 3817, "smiles": "O=C(COc1ccccc1Cl)N[C@H]1CCC2(CCCC2)C1", "score": -1.4880648851394653, "best_so_far": -0.0064347474835813046}
+{"call": 3818, "smiles": "CC(=O)Nc1ccc(OCc2ccccc2)cc1", "score": -1.6977177858352661, "best_so_far": -0.0064347474835813046}
+{"call": 3819, "smiles": "O=C(COc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.2879440784454346, "best_so_far": -0.0064347474835813046}
+{"call": 3820, "smiles": "c1ccc(-c2ccc(CN3CCCC3c3ccccc3)cc2)cc1", "score": -1.3428936004638672, "best_so_far": -0.0064347474835813046}
+{"call": 3821, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1880682706832886, "best_so_far": -0.0064347474835813046}
+{"call": 3822, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1135244369506836, "best_so_far": -0.0064347474835813046}
+{"call": 3823, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.1375914812088013, "best_so_far": -0.0064347474835813046}
+{"call": 3824, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4377199411392212, "best_so_far": -0.0064347474835813046}
+{"call": 3825, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1F", "score": -1.2699005603790283, "best_so_far": -0.0064347474835813046}
+{"call": 3826, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.891529381275177, "best_so_far": -0.0064347474835813046}
+{"call": 3827, "smiles": "C[NH+]1CCN(C(=O)Nc2ccc(Br)cc2C(=O)[O-])CC1", "score": -1.0014528036117554, "best_so_far": -0.0064347474835813046}
+{"call": 3828, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0656440258026123, "best_so_far": -0.0064347474835813046}
+{"call": 3829, "smiles": "O=C(Nc1ccc(-c2ccccc2)cn1)c1ccc(F)cc1O", "score": -1.0308412313461304, "best_so_far": -0.0064347474835813046}
+{"call": 3830, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC4=O)CC2)cc1", "score": -0.7289878726005554, "best_so_far": -0.0064347474835813046}
+{"call": 3831, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9938938021659851, "best_so_far": -0.0064347474835813046}
+{"call": 3832, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.299328088760376, "best_so_far": -0.0064347474835813046}
+{"call": 3833, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(O)ccc4c3)CC2)cc1", "score": -0.7462476491928101, "best_so_far": -0.0064347474835813046}
+{"call": 3834, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CC(O)=Nc2ccc(Cl)s2)CC1", "score": -0.7223315238952637, "best_so_far": -0.0064347474835813046}
+{"call": 3835, "smiles": "O=C(C(=O)N1CCc2ccccc21)N1CCC[C@@H](c2ccccc2)C1", "score": -0.9115347266197205, "best_so_far": -0.0064347474835813046}
+{"call": 3836, "smiles": "Nc1ccccc1C(=O)N1CCC[C@@H](Oc2ccc(Br)cc2)C1", "score": -1.0075918436050415, "best_so_far": -0.0064347474835813046}
+{"call": 3837, "smiles": "O=C([O-])[C@H]1CCCN(C(=O)c2cc(-c3ccccc3)ns2)C1", "score": -0.9655519723892212, "best_so_far": -0.0064347474835813046}
+{"call": 3838, "smiles": "O=C([O-])[C@H]1CCCN(C(=O)c2ccn(-c3ccccc3)n2)C1", "score": -1.139769196510315, "best_so_far": -0.0064347474835813046}
+{"call": 3839, "smiles": "Cc1cc(Br)cc(F)c1NC(=O)CCc1ccc(F)c(F)c1", "score": -0.5851954221725464, "best_so_far": -0.0064347474835813046}
+{"call": 3840, "smiles": "O=C(NC[C@@H]1C[C@H]1C1CCOCC1)c1ccc(F)c(Cl)c1", "score": -0.8926162719726562, "best_so_far": -0.0064347474835813046}
+{"call": 3841, "smiles": "Cc1ccc(C(=O)NC[C@@H]2CC3(CCC3)O2)cc1Cl", "score": -1.3759312629699707, "best_so_far": -0.0064347474835813046}
+{"call": 3842, "smiles": "Cc1cc(C(=O)NCc2cc3ccccc3o2)ccc1O", "score": -1.2394331693649292, "best_so_far": -0.0064347474835813046}
+{"call": 3843, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5054400563240051, "best_so_far": -0.0064347474835813046}
+{"call": 3844, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)sc3C2)c(C)c1", "score": -0.2392730712890625, "best_so_far": -0.0064347474835813046}
+{"call": 3845, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(O)cc1)CC2", "score": -0.9660433530807495, "best_so_far": -0.0064347474835813046}
+{"call": 3846, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(Cl)cc4)oc3C2)c(F)c1", "score": -0.2960094213485718, "best_so_far": -0.0064347474835813046}
+{"call": 3847, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.103653073310852, "best_so_far": -0.0064347474835813046}
+{"call": 3848, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0110704898834229, "best_so_far": -0.0064347474835813046}
+{"call": 3849, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc([O-])cc3)CC2)nc1", "score": -1.0692017078399658, "best_so_far": -0.0064347474835813046}
+{"call": 3850, "smiles": "Cc1ccc(C(=O)N2CCN(c3nc(C)c(C)c(O)n3)CC2)cc1", "score": -0.4748556613922119, "best_so_far": -0.0064347474835813046}
+{"call": 3851, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0436735153198242, "best_so_far": -0.0064347474835813046}
+{"call": 3852, "smiles": "Cn1ccc(NC(=O)c2cn[nH]c2-c2ccc(F)cc2)n1", "score": -1.0642074346542358, "best_so_far": -0.0064347474835813046}
+{"call": 3853, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2Br)cc1", "score": -1.0053542852401733, "best_so_far": -0.0064347474835813046}
+{"call": 3854, "smiles": "O=C(N[C@@H]1CC12CCOCC2)N1CCO[C@H](c2ccccc2)C1", "score": -1.5445839166641235, "best_so_far": -0.0064347474835813046}
+{"call": 3855, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.253167748451233, "best_so_far": -0.0064347474835813046}
+{"call": 3856, "smiles": "Cc1ccc(C(=O)N2CCCC2Nc2ccc(Cl)cc2)[nH]1", "score": -1.0494083166122437, "best_so_far": -0.0064347474835813046}
+{"call": 3857, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172331690788269, "best_so_far": -0.0064347474835813046}
+{"call": 3858, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cc(Br)cs2)CC1", "score": -0.6819921135902405, "best_so_far": -0.0064347474835813046}
+{"call": 3859, "smiles": "CC1CC(C)CN(C(=O)CNC(=O)c2ccc(Br)s2)C1", "score": -0.8304900527000427, "best_so_far": -0.0064347474835813046}
+{"call": 3860, "smiles": "CC(=O)Nc1ccc(C(=O)N2CCOC(C)(C)C2)cc1", "score": -1.5618280172348022, "best_so_far": -0.0064347474835813046}
+{"call": 3861, "smiles": "CC1(C)CN(C(=O)CNC(=O)c2ccccc2)CCO1", "score": -1.6105388402938843, "best_so_far": -0.0064347474835813046}
+{"call": 3862, "smiles": "CC1CN(C(=O)Nc2ccc(C(=O)O)cc2)CC(C)O1", "score": -1.4945005178451538, "best_so_far": -0.0064347474835813046}
+{"call": 3863, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3sc(C)nc3C2)cc1", "score": -0.6854186654090881, "best_so_far": -0.0064347474835813046}
+{"call": 3864, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.28709858655929565, "best_so_far": -0.0064347474835813046}
+{"call": 3865, "smiles": "Cc1nc2c(s1)CCN(C(=O)c1ccc([C@@H](O)C(F)(F)F)cc1)C2", "score": -0.29577210545539856, "best_so_far": -0.0064347474835813046}
+{"call": 3866, "smiles": "Cc1ccc(C(=O)N2CCc3oc(-c4ccc(F)cc4)nc3C2)c(C)c1", "score": -0.48535141348838806, "best_so_far": -0.0064347474835813046}
+{"call": 3867, "smiles": "Cc1ccc(-c2nc3c(s2)CN(C(=O)c2ccc(F)cc2F)CC3)cc1", "score": -0.15140406787395477, "best_so_far": -0.0064347474835813046}
+{"call": 3868, "smiles": "Cc1ccc(-c2nc3c(o2)CN(C(=O)c2ccc(F)cc2C)CC3)cc1", "score": -0.4211793541908264, "best_so_far": -0.0064347474835813046}
+{"call": 3869, "smiles": "Cc1ccc(C(=O)N2CCc3oc(-c4ccc(F)cc4)nc3C2)c(N)c1", "score": -0.37757250666618347, "best_so_far": -0.0064347474835813046}
+{"call": 3870, "smiles": "Cc1cc(F)ccc1C(=O)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.34082186222076416, "best_so_far": -0.0064347474835813046}
+{"call": 3871, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.40507230162620544, "best_so_far": -0.0064347474835813046}
+{"call": 3872, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0040680170059204, "best_so_far": -0.0064347474835813046}
+{"call": 3873, "smiles": "Cc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.35893067717552185, "best_so_far": -0.0064347474835813046}
+{"call": 3874, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7046513557434082, "best_so_far": -0.0064347474835813046}
+{"call": 3875, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5054527521133423, "best_so_far": -0.0064347474835813046}
+{"call": 3876, "smiles": "O=C(c1ccc2c(c1)CCC2)N1CCc2cnn(-c3ccccc3)c2C1", "score": -0.5507746338844299, "best_so_far": -0.0064347474835813046}
+{"call": 3877, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2[nH]c(-c3ccccc3)nc2C1", "score": -0.672331690788269, "best_so_far": -0.0064347474835813046}
+{"call": 3878, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5049522519111633, "best_so_far": -0.0064347474835813046}
+{"call": 3879, "smiles": "Cn1cc(CC(=O)NCc2ccc(F)c(F)c2)cn1", "score": -1.216911792755127, "best_so_far": -0.0064347474835813046}
+{"call": 3880, "smiles": "C[C@H]1CC[NH+](CC(=O)NCc2ccc(Br)c(F)c2)C1", "score": -1.1424674987792969, "best_so_far": -0.0064347474835813046}
+{"call": 3881, "smiles": "Cc1nc(SCC(=O)Nc2ccc(N)c(F)c2)n[nH]1", "score": -0.9101006388664246, "best_so_far": -0.0064347474835813046}
+{"call": 3882, "smiles": "O=C(CCc1ccc(F)c(F)c1)N[C@@H]1CCc2cc(F)ccc2C1", "score": -0.652006208896637, "best_so_far": -0.0064347474835813046}
+{"call": 3883, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.071458339691162, "best_so_far": -0.0064347474835813046}
+{"call": 3884, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.1866121292114258, "best_so_far": -0.0064347474835813046}
+{"call": 3885, "smiles": "Cc1ccc2nc(N3CCN(C(=O)c4ccc(O)cc4)CC3)n(C)c2c1", "score": -0.4799592196941376, "best_so_far": -0.0064347474835813046}
+{"call": 3886, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -0.8938255906105042, "best_so_far": -0.0064347474835813046}
+{"call": 3887, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8314142823219299, "best_so_far": -0.0064347474835813046}
+{"call": 3888, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.027679443359375, "best_so_far": -0.0064347474835813046}
+{"call": 3889, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cccc2n1", "score": -0.49350935220718384, "best_so_far": -0.0064347474835813046}
+{"call": 3890, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -1.1246331930160522, "best_so_far": -0.0064347474835813046}
+{"call": 3891, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)s1", "score": -0.7751151919364929, "best_so_far": -0.0064347474835813046}
+{"call": 3892, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0306204557418823, "best_so_far": -0.0064347474835813046}
+{"call": 3893, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45695871114730835, "best_so_far": -0.0064347474835813046}
+{"call": 3894, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1619843244552612, "best_so_far": -0.0064347474835813046}
+{"call": 3895, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.255636066198349, "best_so_far": -0.0064347474835813046}
+{"call": 3896, "smiles": "Cc1cc(F)ccc1C(=O)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.34080082178115845, "best_so_far": -0.0064347474835813046}
+{"call": 3897, "smiles": "Cc1ccc(-c2nc3c(o2)CCN(C(=O)c2ccc(F)cc2F)C3)cc1", "score": -0.33108630776405334, "best_so_far": -0.0064347474835813046}
+{"call": 3898, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(Br)cc4)oc3C2)c(C)c1", "score": -0.30665722489356995, "best_so_far": -0.0064347474835813046}
+{"call": 3899, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)sc2C1", "score": -0.019012359902262688, "best_so_far": -0.0064347474835813046}
+{"call": 3900, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.28813692927360535, "best_so_far": -0.0064347474835813046}
+{"call": 3901, "smiles": "Cc1ccc(-c2nc3c(o2)CN(C(=O)c2ccc(C)cc2F)CC3)cc1", "score": -0.41622665524482727, "best_so_far": -0.0064347474835813046}
+{"call": 3902, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.36451274156570435, "best_so_far": -0.0064347474835813046}
+{"call": 3903, "smiles": "Cc1nc2c(s1)CCN(C(=O)c1ccc(CN=C(O)C(C)C)cc1)C2", "score": -0.5223575234413147, "best_so_far": -0.0064347474835813046}
+{"call": 3904, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3sc(C)nc3C2)cc1", "score": -0.6621429324150085, "best_so_far": -0.0064347474835813046}
+{"call": 3905, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3sc(C)nc3C2)cc1", "score": -0.6621601581573486, "best_so_far": -0.0064347474835813046}
+{"call": 3906, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3sc(C)nc3C2)cc1", "score": -0.6621540784835815, "best_so_far": -0.0064347474835813046}
+{"call": 3907, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.28711217641830444, "best_so_far": -0.0064347474835813046}
+{"call": 3908, "smiles": "Cc1ccc(F)cc1C(=O)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.35020676255226135, "best_so_far": -0.0064347474835813046}
+{"call": 3909, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)sc2C1", "score": -0.03157451003789902, "best_so_far": -0.0064347474835813046}
+{"call": 3910, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(Cl)cc4)oc3C2)c(N)c1", "score": -0.31614989042282104, "best_so_far": -0.0064347474835813046}
+{"call": 3911, "smiles": "Cc1ccc(C(=O)N2CCN(c3nc(C)nc4ccccc34)CC2)cc1", "score": -0.44277042150497437, "best_so_far": -0.0064347474835813046}
+{"call": 3912, "smiles": "Nc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.2876591384410858, "best_so_far": -0.0064347474835813046}
+{"call": 3913, "smiles": "Cc1ccc(C(=O)N2CCN(c3nc(C)nc4ccccc34)CC2)cc1", "score": -0.4319802224636078, "best_so_far": -0.0064347474835813046}
+{"call": 3914, "smiles": "Cc1ccc(C(=O)N2CCN(c3nc(C)nc4ccccc34)CC2)cc1", "score": -0.5258654356002808, "best_so_far": -0.0064347474835813046}
+{"call": 3915, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)oc3C2)c(C)c1", "score": -0.42364317178726196, "best_so_far": -0.0064347474835813046}
+{"call": 3916, "smiles": "Cc1ccc(-c2nc3c(o2)CN(C(=O)c2ccc(F)cc2F)CC3)cc1", "score": -0.34026390314102173, "best_so_far": -0.0064347474835813046}
+{"call": 3917, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.36377137899398804, "best_so_far": -0.0064347474835813046}
+{"call": 3918, "smiles": "Cc1ccc(-c2nc3c(o2)CN(C(=O)c2ccc(C)cc2F)CC3)cc1", "score": -0.3996639549732208, "best_so_far": -0.0064347474835813046}
+{"call": 3919, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5967738628387451, "best_so_far": -0.0064347474835813046}
+{"call": 3920, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6717265844345093, "best_so_far": -0.0064347474835813046}
+{"call": 3921, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5766204595565796, "best_so_far": -0.0064347474835813046}
+{"call": 3922, "smiles": "C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.0760324001312256, "best_so_far": -0.0064347474835813046}
+{"call": 3923, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)sc3C2)c(O)c1", "score": -0.2385862022638321, "best_so_far": -0.0064347474835813046}
+{"call": 3924, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.22066852450370789, "best_so_far": -0.0064347474835813046}
+{"call": 3925, "smiles": "Cc1ccc(-c2nc3c([nH]2)CN(C(=O)c2ccc(F)cc2Cl)CC3)cc1", "score": -0.17925117909908295, "best_so_far": -0.0064347474835813046}
+{"call": 3926, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.3637600243091583, "best_so_far": -0.0064347474835813046}
+{"call": 3927, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.1860731840133667, "best_so_far": -0.0064347474835813046}
+{"call": 3928, "smiles": "CCNC(=O)C1CCN(Cc2ccc(Cl)cc2)C1", "score": -1.5724116563796997, "best_so_far": -0.0064347474835813046}
+{"call": 3929, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.231448769569397, "best_so_far": -0.0064347474835813046}
+{"call": 3930, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.1384246349334717, "best_so_far": -0.0064347474835813046}
+{"call": 3931, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.0562114715576172, "best_so_far": -0.0064347474835813046}
+{"call": 3932, "smiles": "O=C([C@H]1C[C@H]1c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.1834962368011475, "best_so_far": -0.0064347474835813046}
+{"call": 3933, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.853306233882904, "best_so_far": -0.0064347474835813046}
+{"call": 3934, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.6904555559158325, "best_so_far": -0.0064347474835813046}
+{"call": 3935, "smiles": "COc1ccc(CC(=O)N2CCN(c3ccncc3)CC2)cc1", "score": -1.307513952255249, "best_so_far": -0.0064347474835813046}
+{"call": 3936, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "score": -1.098009705543518, "best_so_far": -0.0064347474835813046}
+{"call": 3937, "smiles": "c1ccc(-c2n[nH]cc2CN2CCN(c3ccccc3)CC2)cc1", "score": -1.3600244522094727, "best_so_far": -0.0064347474835813046}
+{"call": 3938, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.131231665611267, "best_so_far": -0.0064347474835813046}
+{"call": 3939, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1O", "score": -1.0882341861724854, "best_so_far": -0.0064347474835813046}
+{"call": 3940, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)oc3c2)cc1", "score": -1.1605274677276611, "best_so_far": -0.0064347474835813046}
+{"call": 3941, "smiles": "C[C@H]1CCC[NH+](C2CCN(C(=O)Nc3ccccc3Cl)CC2)C1", "score": -0.9227285981178284, "best_so_far": -0.0064347474835813046}
+{"call": 3942, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0731409788131714, "best_so_far": -0.0064347474835813046}
+{"call": 3943, "smiles": "CN1CC[NH+](Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C1", "score": -1.3769162893295288, "best_so_far": -0.0064347474835813046}
+{"call": 3944, "smiles": "O=C(NC1CCN(c2ccccc2O)CC1)c1ccc(F)cc1", "score": -1.1855889558792114, "best_so_far": -0.0064347474835813046}
+{"call": 3945, "smiles": "O=C(COc1ccc(Br)cc1)Nc1ccc2c(c1)CCC2", "score": -1.2465964555740356, "best_so_far": -0.0064347474835813046}
+{"call": 3946, "smiles": "CN1CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2)CC1", "score": -1.1146550178527832, "best_so_far": -0.0064347474835813046}
+{"call": 3947, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.1367547512054443, "best_so_far": -0.0064347474835813046}
+{"call": 3948, "smiles": "[NH3+]CC1CCN(C(=O)[C@@H]2CCCC[C@@H]2c2ccc(Br)cc2)CC1", "score": -0.879386305809021, "best_so_far": -0.0064347474835813046}
+{"call": 3949, "smiles": "[NH3+]c1cc(F)ccc1C(=O)N[C@H]1CCCN(c2ccccc2)C1", "score": -1.03314208984375, "best_so_far": -0.0064347474835813046}
+{"call": 3950, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.6736973524093628, "best_so_far": -0.0064347474835813046}
+{"call": 3951, "smiles": "C[C@H]1CN(C(=O)Nc2ccc(N)cc2)CCN1c1ccccc1", "score": -1.1116671562194824, "best_so_far": -0.0064347474835813046}
+{"call": 3952, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(O)cc1", "score": -1.4898031949996948, "best_so_far": -0.0064347474835813046}
+{"call": 3953, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cn1", "score": -1.0699059963226318, "best_so_far": -0.0064347474835813046}
+{"call": 3954, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1289561986923218, "best_so_far": -0.0064347474835813046}
+{"call": 3955, "smiles": "Cc1cnoc1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.1606227159500122, "best_so_far": -0.0064347474835813046}
+{"call": 3956, "smiles": "COc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.4082711935043335, "best_so_far": -0.0064347474835813046}
+{"call": 3957, "smiles": "Cc1nc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)co1", "score": -0.9906634092330933, "best_so_far": -0.0064347474835813046}
+{"call": 3958, "smiles": "CCOc1cccc(NC(=O)c2ccn(C)n2)c1", "score": -1.61076819896698, "best_so_far": -0.0064347474835813046}
+{"call": 3959, "smiles": "CC(C)(C)C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.1751532554626465, "best_so_far": -0.0064347474835813046}
+{"call": 3960, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7815747857093811, "best_so_far": -0.0064347474835813046}
+{"call": 3961, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1692241430282593, "best_so_far": -0.0064347474835813046}
+{"call": 3962, "smiles": "CC[C@@H](C)C(=O)NC1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2843226194381714, "best_so_far": -0.0064347474835813046}
+{"call": 3963, "smiles": "Nc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(Cl)c1", "score": -0.9058089852333069, "best_so_far": -0.0064347474835813046}
+{"call": 3964, "smiles": "O=C(c1cccc(O)c1)N1CCC(CCc2ccccc2)CC1", "score": -1.4363497495651245, "best_so_far": -0.0064347474835813046}
+{"call": 3965, "smiles": "CC(C)(O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1", "score": -1.268567681312561, "best_so_far": -0.0064347474835813046}
+{"call": 3966, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.7261875867843628, "best_so_far": -0.0064347474835813046}
+{"call": 3967, "smiles": "O=C(NC1CCCCCC1)N1CCOC[C@H]1c1cccc(O)c1", "score": -1.508234977722168, "best_so_far": -0.0064347474835813046}
+{"call": 3968, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.192968487739563, "best_so_far": -0.0064347474835813046}
+{"call": 3969, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(c2ccccc2F)C1", "score": -1.0123889446258545, "best_so_far": -0.0064347474835813046}
+{"call": 3970, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3cccc(F)c3)C2)no1", "score": -1.1201120615005493, "best_so_far": -0.0064347474835813046}
+{"call": 3971, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)n1", "score": -1.1189379692077637, "best_so_far": -0.0064347474835813046}
+{"call": 3972, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8400343656539917, "best_so_far": -0.0064347474835813046}
+{"call": 3973, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.2745954990386963, "best_so_far": -0.0064347474835813046}
+{"call": 3974, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1S", "score": -0.9158531427383423, "best_so_far": -0.0064347474835813046}
+{"call": 3975, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8308500051498413, "best_so_far": -0.0064347474835813046}
+{"call": 3976, "smiles": "Cc1cc(-c2ccccc2)ccc1NC(=O)c1ccc(F)cc1", "score": -1.0547640323638916, "best_so_far": -0.0064347474835813046}
+{"call": 3977, "smiles": "C[C@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.508758783340454, "best_so_far": -0.0064347474835813046}
+{"call": 3978, "smiles": "Nc1cc(Nc2ccc(Cc3ccccc3)cc2)ccc1Cl", "score": -1.314325213432312, "best_so_far": -0.0064347474835813046}
+{"call": 3979, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(-c3ccccc3)nc2)c1", "score": -1.0645430088043213, "best_so_far": -0.0064347474835813046}
+{"call": 3980, "smiles": "C[C@H]1CCC[C@H](C(=O)N[C@H]2CCCN(CC(=O)[O-])C2)C1", "score": -1.342625617980957, "best_so_far": -0.0064347474835813046}
+{"call": 3981, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.1023380756378174, "best_so_far": -0.0064347474835813046}
+{"call": 3982, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1cccc(I)c1", "score": -1.3801612854003906, "best_so_far": -0.0064347474835813046}
+{"call": 3983, "smiles": "O=C1OCCN1CC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.305789828300476, "best_so_far": -0.0064347474835813046}
+{"call": 3984, "smiles": "Cc1nc2cc(C(=O)NC[C@H]3CCC[NH+](C)C3)ccc2o1", "score": -1.1111884117126465, "best_so_far": -0.0064347474835813046}
+{"call": 3985, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccncc3C)CC2)cc1", "score": -1.2190368175506592, "best_so_far": -0.0064347474835813046}
+{"call": 3986, "smiles": "O=C(c1ccc(F)cc1O)N1CCC(Cc2ccccc2)CC1", "score": -1.2295600175857544, "best_so_far": -0.0064347474835813046}
+{"call": 3987, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.4700623750686646, "best_so_far": -0.0064347474835813046}
+{"call": 3988, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.291174054145813, "best_so_far": -0.0064347474835813046}
+{"call": 3989, "smiles": "Cc1cccnc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.9691954851150513, "best_so_far": -0.0064347474835813046}
+{"call": 3990, "smiles": "Cn1nc(N2CC[NH+](Cc3ccc(F)c(Cl)c3)CC2)c2ccccc21", "score": -0.3717849552631378, "best_so_far": -0.0064347474835813046}
+{"call": 3991, "smiles": "O=C([C@H]1COc2ccccc21)N1CC[NH+](Cc2ccc(F)c(F)c2)CC1", "score": -0.7538315653800964, "best_so_far": -0.0064347474835813046}
+{"call": 3992, "smiles": "O=S(=O)(Nc1ccccc1)N1CC[NH+](Cc2ccc(F)c(Cl)c2)CC1", "score": -1.0176039934158325, "best_so_far": -0.0064347474835813046}
+{"call": 3993, "smiles": "Cc1ccc2nc(N3CC[NH+](Cc4ccc(F)c(F)c4)CC3)sc2c1", "score": -0.48198267817497253, "best_so_far": -0.0064347474835813046}
+{"call": 3994, "smiles": "O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(F)c(F)c3)CC2)nc1", "score": -0.776149332523346, "best_so_far": -0.0064347474835813046}
+{"call": 3995, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3N)CC2)cc1", "score": -0.7994763851165771, "best_so_far": -0.0064347474835813046}
+{"call": 3996, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4441382884979248, "best_so_far": -0.0064347474835813046}
+{"call": 3997, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4441272020339966, "best_so_far": -0.0064347474835813046}
+{"call": 3998, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.0554420948028564, "best_so_far": -0.0064347474835813046}
+{"call": 3999, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885523080825806, "best_so_far": -0.0064347474835813046}
+{"call": 4000, "smiles": "CC1(NC(=O)c2cn[nH]c2-c2ccc(Br)cc2)CCCC1", "score": -1.069388747215271, "best_so_far": -0.0064347474835813046}
+{"call": 4001, "smiles": "O=C(Nc1ncccc1O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9488776326179504, "best_so_far": -0.0064347474835813046}
+{"call": 4002, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -1.0421388149261475, "best_so_far": -0.0064347474835813046}
+{"call": 4003, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9689191579818726, "best_so_far": -0.0064347474835813046}
+{"call": 4004, "smiles": "Cc1ccc(NC(=O)N2CCO[C@H](c3ccccc3)C2)c(Br)c1", "score": -1.0872957706451416, "best_so_far": -0.0064347474835813046}
+{"call": 4005, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.308009147644043, "best_so_far": -0.0064347474835813046}
+{"call": 4006, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Br", "score": -0.952458381652832, "best_so_far": -0.0064347474835813046}
+{"call": 4007, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.188524842262268, "best_so_far": -0.0064347474835813046}
+{"call": 4008, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0704699754714966, "best_so_far": -0.0064347474835813046}
+{"call": 4009, "smiles": "Cc1ccccc1NC(=O)N1CCOC[C@@H]1c1ccc(F)cc1", "score": -1.1383049488067627, "best_so_far": -0.0064347474835813046}
+{"call": 4010, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9641380310058594, "best_so_far": -0.0064347474835813046}
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+{"call": 4012, "smiles": "Cc1ncoc1C(=O)N1CCC(Oc2ccc(Cl)cc2F)CC1", "score": -0.7681924700737, "best_so_far": -0.0064347474835813046}
+{"call": 4013, "smiles": "Cc1ccc(CC2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.0853625535964966, "best_so_far": -0.0064347474835813046}
+{"call": 4014, "smiles": "Nc1cc(F)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -0.989076554775238, "best_so_far": -0.0064347474835813046}
+{"call": 4015, "smiles": "NC(=O)c1ccn(-c2ccc(F)cc2)n1", "score": -1.5162501335144043, "best_so_far": -0.0064347474835813046}
+{"call": 4016, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.007651448249817, "best_so_far": -0.0064347474835813046}
+{"call": 4017, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)s1", "score": -0.8756261467933655, "best_so_far": -0.0064347474835813046}
+{"call": 4018, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023224592208862, "best_so_far": -0.0064347474835813046}
+{"call": 4019, "smiles": "Cc1ccc(CN2CC[NH+](Cc3cccc(C)n3)CC2)cc1", "score": -1.2930678129196167, "best_so_far": -0.0064347474835813046}
+{"call": 4020, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(I)cc3)CC2)cc1", "score": -1.163580060005188, "best_so_far": -0.0064347474835813046}
+{"call": 4021, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3384875059127808, "best_so_far": -0.0064347474835813046}
+{"call": 4022, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2911996841430664, "best_so_far": -0.0064347474835813046}
+{"call": 4023, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.36141830682754517, "best_so_far": -0.0064347474835813046}
+{"call": 4024, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5588073134422302, "best_so_far": -0.0064347474835813046}
+{"call": 4025, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.522047758102417, "best_so_far": -0.0064347474835813046}
+{"call": 4026, "smiles": "Nc1cccc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc12", "score": -0.5534971952438354, "best_so_far": -0.0064347474835813046}
+{"call": 4027, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5287207365036011, "best_so_far": -0.0064347474835813046}
+{"call": 4028, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4334430396556854, "best_so_far": -0.0064347474835813046}
+{"call": 4029, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5330719351768494, "best_so_far": -0.0064347474835813046}
+{"call": 4030, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.2514931857585907, "best_so_far": -0.0064347474835813046}
+{"call": 4031, "smiles": "Fc1ccc2sc(N3CC[NH+](Cc4ccc(F)c(F)c4)CC3)nc2c1", "score": -0.38384050130844116, "best_so_far": -0.0064347474835813046}
+{"call": 4032, "smiles": "Cc1ccc2nc(N3CC[NH+](Cc4ccc(F)c(F)c4)CC3)sc2c1", "score": -0.4979698359966278, "best_so_far": -0.0064347474835813046}
+{"call": 4033, "smiles": "Cc1ccc2nc(N3CC[NH+](Cc4ccc(F)c(F)c4)CC3)sc2c1", "score": -0.37316006422042847, "best_so_far": -0.0064347474835813046}
+{"call": 4034, "smiles": "Fc1cc(C[NH+]2CCN(c3nc4ccc(Cl)cc4s3)CC2)ccc1Cl", "score": -0.27635371685028076, "best_so_far": -0.0064347474835813046}
+{"call": 4035, "smiles": "O=C([C@@H]1CCc2ccccc21)N1CC[NH+](Cc2ccc(F)c(F)c2)CC1", "score": -0.5641704201698303, "best_so_far": -0.0064347474835813046}
+{"call": 4036, "smiles": "O=C([C@@H]1CSc2ccccc21)N1CC[NH+](Cc2ccc(F)c(F)c2)CC1", "score": -0.4593810737133026, "best_so_far": -0.0064347474835813046}
+{"call": 4037, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCc4ccccc43)CC2)cc1C", "score": -0.7136328816413879, "best_so_far": -0.0064347474835813046}
+{"call": 4038, "smiles": "O=C([C@@H]1CCc2ccccc21)N1CC[NH+](Cc2ccc(Cl)c(F)c2)CC1", "score": -0.4610055685043335, "best_so_far": -0.0064347474835813046}
+{"call": 4039, "smiles": "Cc1nocc1C(=O)N1CCC(Oc2ccc(F)cc2F)CC1", "score": -0.8243900537490845, "best_so_far": -0.0064347474835813046}
+{"call": 4040, "smiles": "O=C([C@@H]1CCCOC1)N1CCC(Oc2ccc(F)cc2Cl)CC1", "score": -1.0062074661254883, "best_so_far": -0.0064347474835813046}
+{"call": 4041, "smiles": "Cc1ccc(OC2CCN(C(=O)c3sccc3C)CC2)c(C)c1", "score": -0.9316420555114746, "best_so_far": -0.0064347474835813046}
+{"call": 4042, "smiles": "Cc1ccsc1C(=O)N1CCC(Oc2ccc(F)cc2F)CC1", "score": -0.7839582562446594, "best_so_far": -0.0064347474835813046}
+{"call": 4043, "smiles": "O=[N+]([O-])c1cccc(N2CC[NH+](Cc3ccc(Cl)c(F)c3)CC2)c1", "score": -0.7944457530975342, "best_so_far": -0.0064347474835813046}
+{"call": 4044, "smiles": "O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8780604600906372, "best_so_far": -0.0064347474835813046}
+{"call": 4045, "smiles": "Cc1ccc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Cl", "score": -0.8591750264167786, "best_so_far": -0.0064347474835813046}
+{"call": 4046, "smiles": "O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8658331036567688, "best_so_far": -0.0064347474835813046}
+{"call": 4047, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.44331419467926025, "best_so_far": -0.0064347474835813046}
+{"call": 4048, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5846748352050781, "best_so_far": -0.0064347474835813046}
+{"call": 4049, "smiles": "O=C(c1cccc2nc(O)ccc12)N1CCC(c2ccc(O)cc2)CC1", "score": -0.7220482230186462, "best_so_far": -0.0064347474835813046}
+{"call": 4050, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8670209646224976, "best_so_far": -0.0064347474835813046}
+{"call": 4051, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.136857271194458, "best_so_far": -0.0064347474835813046}
+{"call": 4052, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.1297158002853394, "best_so_far": -0.0064347474835813046}
+{"call": 4053, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)on1", "score": -0.7326951026916504, "best_so_far": -0.0064347474835813046}
+{"call": 4054, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "score": -0.7913243174552917, "best_so_far": -0.0064347474835813046}
+{"call": 4055, "smiles": "O=C1CCCN(c2ccc(NC(=O)c3ccccc3)cc2)C1", "score": -1.5331710577011108, "best_so_far": -0.0064347474835813046}
+{"call": 4056, "smiles": "O=C(NCc1ccc(I)cc1)c1ccc2c(c1)CCCN2", "score": -0.9968340396881104, "best_so_far": -0.0064347474835813046}
+{"call": 4057, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1csc(-c2ccccc2)n1", "score": -1.049124836921692, "best_so_far": -0.0064347474835813046}
+{"call": 4058, "smiles": "O=C(Nc1cc(-c2ccccc2)cc(F)c1Br)c1ccccc1", "score": -0.8796182870864868, "best_so_far": -0.0064347474835813046}
+{"call": 4059, "smiles": "C[C@H](CC(=O)NCc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2938040494918823, "best_so_far": -0.0064347474835813046}
+{"call": 4060, "smiles": "Cn1cc2c(n1)CN(C(=O)NCc1ccc(Br)cc1)CC2", "score": -0.8067250847816467, "best_so_far": -0.0064347474835813046}
+{"call": 4061, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0208299160003662, "best_so_far": -0.0064347474835813046}
+{"call": 4062, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1cc(F)ccc1F", "score": -1.1886143684387207, "best_so_far": -0.0064347474835813046}
+{"call": 4063, "smiles": "Fc1ccc(C[NH+]2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "score": -1.1775197982788086, "best_so_far": -0.0064347474835813046}
+{"call": 4064, "smiles": "O=C(Cc1ccccc1)N[C@@H]1CCCN(c2ccccc2F)C1", "score": -1.4262700080871582, "best_so_far": -0.0064347474835813046}
+{"call": 4065, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4165397584438324, "best_so_far": -0.0064347474835813046}
+{"call": 4066, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8715025186538696, "best_so_far": -0.0064347474835813046}
+{"call": 4067, "smiles": "Cc1ccc(COc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.4306485652923584, "best_so_far": -0.0064347474835813046}
+{"call": 4068, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.156638741493225, "best_so_far": -0.0064347474835813046}
+{"call": 4069, "smiles": "O=C(Nc1cccc(-c2ccccc2)c1)c1ccc(F)cc1F", "score": -1.0376098155975342, "best_so_far": -0.0064347474835813046}
+{"call": 4070, "smiles": "O=C(c1cccs1)N1CC[NH+](Cc2ccc3ncsc3c2)CC1", "score": -0.9411635994911194, "best_so_far": -0.0064347474835813046}
+{"call": 4071, "smiles": "Cn1cnc2cc(C(=O)NCC3CC[NH+](C)CC3)ccc21", "score": -1.1014143228530884, "best_so_far": -0.0064347474835813046}
+{"call": 4072, "smiles": "O=C(c1ccccc1F)N1CCC[C@H](Oc2cccc(F)c2)C1", "score": -1.0869977474212646, "best_so_far": -0.0064347474835813046}
+{"call": 4073, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1c1ccc(F)cc1", "score": -0.75428307056427, "best_so_far": -0.0064347474835813046}
+{"call": 4074, "smiles": "Cc1cncnc1C(=O)NC1CCC(c2ccc(F)cc2)CC1", "score": -0.8400461077690125, "best_so_far": -0.0064347474835813046}
+{"call": 4075, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.075661540031433, "best_so_far": -0.0064347474835813046}
+{"call": 4076, "smiles": "Fc1ccc(OC2CCN(Cc3cccc(F)c3)CC2)cc1", "score": -1.3463666439056396, "best_so_far": -0.0064347474835813046}
+{"call": 4077, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)nc3)CC2)cc1", "score": -0.990944504737854, "best_so_far": -0.0064347474835813046}
+{"call": 4078, "smiles": "O=C(Cn1c(=O)oc2ccccc21)NCc1ccc(O)cc1", "score": -1.3046222925186157, "best_so_far": -0.0064347474835813046}
+{"call": 4079, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "score": -0.6869076490402222, "best_so_far": -0.0064347474835813046}
+{"call": 4080, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.0296305418014526, "best_so_far": -0.0064347474835813046}
+{"call": 4081, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ncc2c1", "score": -0.8571743965148926, "best_so_far": -0.0064347474835813046}
+{"call": 4082, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1", "score": -0.7357482314109802, "best_so_far": -0.0064347474835813046}
+{"call": 4083, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2976144552230835, "best_so_far": -0.0064347474835813046}
+{"call": 4084, "smiles": "C[C@H]1CCCN(C(=O)NCC(O)=NCCc2ccccc2)C1", "score": -1.5075047016143799, "best_so_far": -0.0064347474835813046}
+{"call": 4085, "smiles": "O=C(Cc1nc(-c2cccs2)no1)Nc1ccc(F)cc1", "score": -1.2245101928710938, "best_so_far": -0.0064347474835813046}
+{"call": 4086, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Br)cc3)ccc2[nH]1", "score": -0.855005145072937, "best_so_far": -0.0064347474835813046}
+{"call": 4087, "smiles": "C[NH+]1CCCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.794104278087616, "best_so_far": -0.0064347474835813046}
+{"call": 4088, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.200566053390503, "best_so_far": -0.0064347474835813046}
+{"call": 4089, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5755753517150879, "best_so_far": -0.0064347474835813046}
+{"call": 4090, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Br)cn2)CC1", "score": -0.7962828278541565, "best_so_far": -0.0064347474835813046}
+{"call": 4091, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3)CC2)c(F)c1", "score": -1.0550612211227417, "best_so_far": -0.0064347474835813046}
+{"call": 4092, "smiles": "CC1(C)CC[C@@H](NC(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.0227333307266235, "best_so_far": -0.0064347474835813046}
+{"call": 4093, "smiles": "Cn1nc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1F", "score": -0.802783191204071, "best_so_far": -0.0064347474835813046}
+{"call": 4094, "smiles": "O=C(c1ccc(Br)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1533644199371338, "best_so_far": -0.0064347474835813046}
+{"call": 4095, "smiles": "O=C(Cc1ccc(Cl)cc1)N[C@@H]1CCCC[C@H]1C(=O)[O-]", "score": -1.2528436183929443, "best_so_far": -0.0064347474835813046}
+{"call": 4096, "smiles": "Cc1ccc(CCC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1", "score": -1.496184229850769, "best_so_far": -0.0064347474835813046}
+{"call": 4097, "smiles": "C[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)Cc1ccc(F)cc1", "score": -0.9118252992630005, "best_so_far": -0.0064347474835813046}
+{"call": 4098, "smiles": "CCS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1", "score": -1.4417109489440918, "best_so_far": -0.0064347474835813046}
+{"call": 4099, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@H](O)Cc1ccccc1", "score": -1.4888546466827393, "best_so_far": -0.0064347474835813046}
+{"call": 4100, "smiles": "CC1(C)CN(C(=O)Cc2ccccc2)CC[NH+]1c1ccc(F)cc1", "score": -1.0713512897491455, "best_so_far": -0.0064347474835813046}
+{"call": 4101, "smiles": "O=C(Cc1c[nH]c2ccccc12)NCc1ccc(O)cc1", "score": -1.4251829385757446, "best_so_far": -0.0064347474835813046}
+{"call": 4102, "smiles": "NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1", "score": -1.4246485233306885, "best_so_far": -0.0064347474835813046}
+{"call": 4103, "smiles": "O=C(NCc1ccc(F)cc1)[C@H]1CC[C@@H]1C1CCOCC1", "score": -1.3308725357055664, "best_so_far": -0.0064347474835813046}
+{"call": 4104, "smiles": "CC1CCCCC1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9910346269607544, "best_so_far": -0.0064347474835813046}
+{"call": 4105, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(S)cc1", "score": -1.2663397789001465, "best_so_far": -0.0064347474835813046}
+{"call": 4106, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0594322681427002, "best_so_far": -0.0064347474835813046}
+{"call": 4107, "smiles": "O=C([O-])C1CCC(C(=O)Nc2ccc(Br)c(Cl)c2)CC1", "score": -0.8143085837364197, "best_so_far": -0.0064347474835813046}
+{"call": 4108, "smiles": "Cc1ccccc1C(=O)NC1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9561484456062317, "best_so_far": -0.0064347474835813046}
+{"call": 4109, "smiles": "Cc1cccnc1C(=O)NC1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8502210974693298, "best_so_far": -0.0064347474835813046}
+{"call": 4110, "smiles": "Cc1ccccc1C(=O)NC1CCC(c2ccc(F)cc2)CC1", "score": -1.0179122686386108, "best_so_far": -0.0064347474835813046}
+{"call": 4111, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(C2CCCCC2)cc1", "score": -0.7356577515602112, "best_so_far": -0.0064347474835813046}
+{"call": 4112, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0736891031265259, "best_so_far": -0.0064347474835813046}
+{"call": 4113, "smiles": "O=C(N[C@@H]1CCN(C2CCCCC2)C1=O)c1ccc(Br)cc1", "score": -0.9330130815505981, "best_so_far": -0.0064347474835813046}
+{"call": 4114, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)C1CCCCCC1", "score": -1.0993893146514893, "best_so_far": -0.0064347474835813046}
+{"call": 4115, "smiles": "Cc1ccc(CNc2ccc(N3CC[NH+](C)CC3)cc2)cc1", "score": -1.378341555595398, "best_so_far": -0.0064347474835813046}
+{"call": 4116, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(N)c1", "score": -1.111360788345337, "best_so_far": -0.0064347474835813046}
+{"call": 4117, "smiles": "CC(C)(C)C(=O)Nc1ccc(N2CCCS(=O)(=O)CC2)cc1", "score": -1.380342721939087, "best_so_far": -0.0064347474835813046}
+{"call": 4118, "smiles": "CN1CC[NH+](Cc2ccc(C[NH+]3CCC(O)CC3)cc2)CC1", "score": -1.5029364824295044, "best_so_far": -0.0064347474835813046}
+{"call": 4119, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.187739610671997, "best_so_far": -0.0064347474835813046}
+{"call": 4120, "smiles": "O=C([C@@H]1CCOC2(CCCCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0413230657577515, "best_so_far": -0.0064347474835813046}
+{"call": 4121, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c4ccccc34)CC2)cc1", "score": -0.6640914678573608, "best_so_far": -0.0064347474835813046}
+{"call": 4122, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45078369975090027, "best_so_far": -0.0064347474835813046}
+{"call": 4123, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -1.0438287258148193, "best_so_far": -0.0064347474835813046}
+{"call": 4124, "smiles": "C[C@@H]1COCCN(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)C1", "score": -1.352455735206604, "best_so_far": -0.0064347474835813046}
+{"call": 4125, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1Cl", "score": -0.8158528208732605, "best_so_far": -0.0064347474835813046}
+{"call": 4126, "smiles": "O=C(Nc1cc(F)ccc1C1CCOCC1)c1ccccc1[18F]", "score": -0.9813976287841797, "best_so_far": -0.0064347474835813046}
+{"call": 4127, "smiles": "O=C(C(=O)N1CCCc2ccccc21)N1CCN(c2ccccc2Cl)CC1", "score": -0.4835195541381836, "best_so_far": -0.0064347474835813046}
+{"call": 4128, "smiles": "O=C(NC1CCCC1)C(=O)N1CCN(C2CCCCC2)CC1", "score": -1.4193775653839111, "best_so_far": -0.0064347474835813046}
+{"call": 4129, "smiles": "O=C(C(=O)N1CCC2(CCCC2)C1)N1CCN(c2ccccc2)CC1", "score": -1.14510178565979, "best_so_far": -0.0064347474835813046}
+{"call": 4130, "smiles": "C[C@@H]1CCCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.8133394718170166, "best_so_far": -0.0064347474835813046}
+{"call": 4131, "smiles": "Cc1ccncc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9747715592384338, "best_so_far": -0.0064347474835813046}
+{"call": 4132, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@H]3CCCC[C@H]3O)CC2)cc1", "score": -1.2590426206588745, "best_so_far": -0.0064347474835813046}
+{"call": 4133, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1488937139511108, "best_so_far": -0.0064347474835813046}
+{"call": 4134, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8548168540000916, "best_so_far": -0.0064347474835813046}
+{"call": 4135, "smiles": "Cc1ccc([NH3+])cc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.2091275453567505, "best_so_far": -0.0064347474835813046}
+{"call": 4136, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.1457778215408325, "best_so_far": -0.0064347474835813046}
+{"call": 4137, "smiles": "O=C(Nc1ccc(Cl)cc1O)c1ccc(-c2ccccc2)cc1", "score": -1.1769182682037354, "best_so_far": -0.0064347474835813046}
+{"call": 4138, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1Cl", "score": -1.046730399131775, "best_so_far": -0.0064347474835813046}
+{"call": 4139, "smiles": "CCCC1CCC(NC(=O)c2ccc(OC)cc2)CC1", "score": -1.549494743347168, "best_so_far": -0.0064347474835813046}
+{"call": 4140, "smiles": "Nc1cc(Cl)ccc1NC(=O)C1CCC(C(F)(F)F)CC1", "score": -0.6705839037895203, "best_so_far": -0.0064347474835813046}
+{"call": 4141, "smiles": "Cc1ncc(N)cc1C(=O)NC1CCC(C(C)(C)C)CC1", "score": -0.7808432579040527, "best_so_far": -0.0064347474835813046}
+{"call": 4142, "smiles": "Nc1cc(F)ccc1NC(=O)C1CCC(C(F)(F)F)CC1", "score": -0.7253701686859131, "best_so_far": -0.0064347474835813046}
+{"call": 4143, "smiles": "Cc1ccc(NC(=O)C2CCC(c3ccccc3)CC2)c(F)c1", "score": -1.0120925903320312, "best_so_far": -0.0064347474835813046}
+{"call": 4144, "smiles": "Cc1cc(N)ccc1C(=O)NC1CCC(c2ccccc2)CC1", "score": -1.0219573974609375, "best_so_far": -0.0064347474835813046}
+{"call": 4145, "smiles": "O=C(Nc1ccc(O)cc1Br)C1CCC(c2ccccc2)CC1", "score": -0.9595186710357666, "best_so_far": -0.0064347474835813046}
+{"call": 4146, "smiles": "O=C(NC1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1O", "score": -1.067944049835205, "best_so_far": -0.0064347474835813046}
+{"call": 4147, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.9136341214179993, "best_so_far": -0.0064347474835813046}
+{"call": 4148, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CC[C@H]1c1ccc(F)cc1", "score": -0.766572892665863, "best_so_far": -0.0064347474835813046}
+{"call": 4149, "smiles": "CC1(c2ccc(F)cc2)CCN(C(=O)Cc2ccc(Cl)cc2)CC1", "score": -0.9110299348831177, "best_so_far": -0.0064347474835813046}
+{"call": 4150, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCC2(CCN2c2ccccc2)C1", "score": -1.0453298091888428, "best_so_far": -0.0064347474835813046}
+{"call": 4151, "smiles": "Nc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.42722243070602417, "best_so_far": -0.0064347474835813046}
+{"call": 4152, "smiles": "Nc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.3806077241897583, "best_so_far": -0.0064347474835813046}
+{"call": 4153, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.4612312912940979, "best_so_far": -0.0064347474835813046}
+{"call": 4154, "smiles": "O=C(c1ccc2ncc(O)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6897894740104675, "best_so_far": -0.0064347474835813046}
+{"call": 4155, "smiles": "O=C(C(=O)N1CCCc2ccccc21)N1CCN(c2ccccc2F)CC1", "score": -0.5474889278411865, "best_so_far": -0.0064347474835813046}
+{"call": 4156, "smiles": "O=C(C(=O)N1CCCc2ccccc21)N1CCN(c2ccccc2O)CC1", "score": -0.6576356887817383, "best_so_far": -0.0064347474835813046}
+{"call": 4157, "smiles": "Cc1ccccc1N1CCN(C(=O)C(=O)N2CCCc3ccccc32)CC1", "score": -0.6162280440330505, "best_so_far": -0.0064347474835813046}
+{"call": 4158, "smiles": "Cc1ccccc1N1CCN(C(=O)C(=O)N2CCCc3ccccc32)CC1", "score": -0.6028353571891785, "best_so_far": -0.0064347474835813046}
+{"call": 4159, "smiles": "O=C(c1ccc(Cl)c2ccccc12)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6374965310096741, "best_so_far": -0.0064347474835813046}
+{"call": 4160, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5012390613555908, "best_so_far": -0.0064347474835813046}
+{"call": 4161, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4734884202480316, "best_so_far": -0.0064347474835813046}
+{"call": 4162, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5308900475502014, "best_so_far": -0.0064347474835813046}
+{"call": 4163, "smiles": "Cc1ccc(NC(=O)C2CCC(C(F)(F)F)CC2)c(C)c1", "score": -0.8469393849372864, "best_so_far": -0.0064347474835813046}
+{"call": 4164, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)C1CCC(C(F)(F)F)CC1", "score": -0.5764647722244263, "best_so_far": -0.0064347474835813046}
+{"call": 4165, "smiles": "Cc1ccc(NC(=O)C2CCC(C(F)(F)F)CC2)c(C)n1", "score": -0.6807091236114502, "best_so_far": -0.0064347474835813046}
+{"call": 4166, "smiles": "Cc1ccc(NC(=O)C2CCC(C(F)(F)F)CC2)c(F)c1", "score": -0.7844970226287842, "best_so_far": -0.0064347474835813046}
+{"call": 4167, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCC(C(F)(F)F)CC1", "score": -0.6750755310058594, "best_so_far": -0.0064347474835813046}
+{"call": 4168, "smiles": "Cc1ccc(NC(=O)C2CCC(C(F)(F)F)CC2)c(O)c1", "score": -0.9859532117843628, "best_so_far": -0.0064347474835813046}
+{"call": 4169, "smiles": "O=C(Nc1ccc(O)cc1Br)C1CCC(C(F)(F)F)CC1", "score": -0.8187175393104553, "best_so_far": -0.0064347474835813046}
+{"call": 4170, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCC(C(F)(F)F)CC1", "score": -0.7585783004760742, "best_so_far": -0.0064347474835813046}
+{"call": 4171, "smiles": "C[C@H]1CN(C(=O)Cc2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.8186157941818237, "best_so_far": -0.0064347474835813046}
+{"call": 4172, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1c1ccc(F)cc1", "score": -0.8375725150108337, "best_so_far": -0.0064347474835813046}
+{"call": 4173, "smiles": "Cc1ccc(CC(=O)N2CC[C@@H](c3ccc(F)cc3)[C@@H](C)C2)cc1", "score": -0.9527218341827393, "best_so_far": -0.0064347474835813046}
+{"call": 4174, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)CC[C@H]1c1ccc(F)cc1", "score": -0.7397449612617493, "best_so_far": -0.0064347474835813046}
+{"call": 4175, "smiles": "Cc1cc(C(=O)NC2CCC(C(C)(C)C)CC2)c(I)cn1", "score": -0.6002483367919922, "best_so_far": -0.0064347474835813046}
+{"call": 4176, "smiles": "CC(C)(C)C1CCC(NC(=O)c2ccc(Cl)nc2N)CC1", "score": -0.5906661152839661, "best_so_far": -0.0064347474835813046}
+{"call": 4177, "smiles": "Cc1ccc(C(=O)NC2CCC(C(C)(C)C)CC2)c(O)n1", "score": -0.9402132034301758, "best_so_far": -0.0064347474835813046}
+{"call": 4178, "smiles": "CC(C)(C)C1CCC(NC(=O)c2ccc(Br)cc2F)CC1", "score": -0.6488691568374634, "best_so_far": -0.0064347474835813046}
+{"call": 4179, "smiles": "C[C@H]1CCCCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -0.7401324510574341, "best_so_far": -0.0064347474835813046}
+{"call": 4180, "smiles": "C[C@@H]1CCCCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -0.7569242715835571, "best_so_far": -0.0064347474835813046}
+{"call": 4181, "smiles": "C[C@H]1CCCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.8154520392417908, "best_so_far": -0.0064347474835813046}
+{"call": 4182, "smiles": "Cc1ccc(N2CCN(C(=O)C(=O)N3CCC[C@H](C)[C@H]3C)CC2)cc1", "score": -0.6470771431922913, "best_so_far": -0.0064347474835813046}
+{"call": 4183, "smiles": "Nc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.3806148171424866, "best_so_far": -0.0064347474835813046}
+{"call": 4184, "smiles": "Nc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.3787328898906708, "best_so_far": -0.0064347474835813046}
+{"call": 4185, "smiles": "Nc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.38962697982788086, "best_so_far": -0.0064347474835813046}
+{"call": 4186, "smiles": "Nc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.3900783360004425, "best_so_far": -0.0064347474835813046}
+{"call": 4187, "smiles": "Nc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.42721542716026306, "best_so_far": -0.0064347474835813046}
+{"call": 4188, "smiles": "Nc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4272262454032898, "best_so_far": -0.0064347474835813046}
+{"call": 4189, "smiles": "Nc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.42721444368362427, "best_so_far": -0.0064347474835813046}
+{"call": 4190, "smiles": "Nc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43024712800979614, "best_so_far": -0.0064347474835813046}
+{"call": 4191, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.47010233998298645, "best_so_far": -0.0064347474835813046}
+{"call": 4192, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.46124768257141113, "best_so_far": -0.0064347474835813046}
+{"call": 4193, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.4614143669605255, "best_so_far": -0.0064347474835813046}
+{"call": 4194, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.5645634531974792, "best_so_far": -0.0064347474835813046}
+{"call": 4195, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4751238226890564, "best_so_far": -0.0064347474835813046}
+{"call": 4196, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4649600088596344, "best_so_far": -0.0064347474835813046}
+{"call": 4197, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4649422764778137, "best_so_far": -0.0064347474835813046}
+{"call": 4198, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4649565517902374, "best_so_far": -0.0064347474835813046}
+{"call": 4199, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5012343525886536, "best_so_far": -0.0064347474835813046}
+{"call": 4200, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.502123236656189, "best_so_far": -0.0064347474835813046}
+{"call": 4201, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5045928955078125, "best_so_far": -0.0064347474835813046}
+{"call": 4202, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5839833617210388, "best_so_far": -0.0064347474835813046}
+{"call": 4203, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6253520250320435, "best_so_far": -0.0064347474835813046}
+{"call": 4204, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6253653168678284, "best_so_far": -0.0064347474835813046}
+{"call": 4205, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5332834124565125, "best_so_far": -0.0064347474835813046}
+{"call": 4206, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5326560139656067, "best_so_far": -0.0064347474835813046}
+{"call": 4207, "smiles": "O=C(C(=O)N1CCCc2ccccc21)N1CCN(c2ccccc2F)CC1", "score": -0.5498192310333252, "best_so_far": -0.0064347474835813046}
+{"call": 4208, "smiles": "O=C(C(=O)N1CCCc2ccccc21)N1CCN(c2ccccc2F)CC1", "score": -0.6433448791503906, "best_so_far": -0.0064347474835813046}
+{"call": 4209, "smiles": "O=C(C(=O)N1CCCc2ccccc21)N1CCN(c2ccccc2F)CC1", "score": -0.551303505897522, "best_so_far": -0.0064347474835813046}
+{"call": 4210, "smiles": "O=C(C(=O)N1CCCc2ccccc21)N1CCN(c2ccccc2F)CC1", "score": -0.5495517253875732, "best_so_far": -0.0064347474835813046}
+{"call": 4211, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)C1CCC(C(F)(F)F)CC1", "score": -0.5795494914054871, "best_so_far": -0.0064347474835813046}
+{"call": 4212, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)C1CCC(C(F)(F)F)CC1", "score": -0.5645860433578491, "best_so_far": -0.0064347474835813046}
+{"call": 4213, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)C1CCC(C(F)(F)F)CC1", "score": -0.5809957981109619, "best_so_far": -0.0064347474835813046}
+{"call": 4214, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)C1CCC(C(F)(F)F)CC1", "score": -0.5765933394432068, "best_so_far": -0.0064347474835813046}
+{"call": 4215, "smiles": "O=C(Nc1ccc(F)cc1F)c1cccc(-c2ccccc2)c1", "score": -1.0311470031738281, "best_so_far": -0.0064347474835813046}
+{"call": 4216, "smiles": "C[NH+]1CCN(CCC(=O)NCc2ccc(Br)cc2F)CC1", "score": -0.9939475655555725, "best_so_far": -0.0064347474835813046}
+{"call": 4217, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cn1", "score": -1.4460049867630005, "best_so_far": -0.0064347474835813046}
+{"call": 4218, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "score": -1.0692026615142822, "best_so_far": -0.0064347474835813046}
+{"call": 4219, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2[nH]ccc2c1", "score": -0.8294178247451782, "best_so_far": -0.0064347474835813046}
+{"call": 4220, "smiles": "Cc1cccc(C(=O)N2CCN(C(C)c3ccccc3)CC2)c1", "score": -1.1491860151290894, "best_so_far": -0.0064347474835813046}
+{"call": 4221, "smiles": "CC(C)CC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.4612517356872559, "best_so_far": -0.0064347474835813046}
+{"call": 4222, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)c1c[nH]c2ccccc12", "score": -1.0808790922164917, "best_so_far": -0.0064347474835813046}
+{"call": 4223, "smiles": "C[NH+]1CCC(C(=O)NCc2cc3ccc(Br)cc3o2)CC1", "score": -0.9599771499633789, "best_so_far": -0.0064347474835813046}
+{"call": 4224, "smiles": "O=C(Nc1ccc(F)cc1O)c1ccn(-c2ccccc2Br)n1", "score": -0.7330251336097717, "best_so_far": -0.0064347474835813046}
+{"call": 4225, "smiles": "Cc1cccc2nc(-c3ccc(C(=O)N4CCC(C)CC4)cc3)ccc12", "score": -0.5423577427864075, "best_so_far": -0.0064347474835813046}
+{"call": 4226, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.1102157831192017, "best_so_far": -0.0064347474835813046}
+{"call": 4227, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6622292995452881, "best_so_far": -0.0064347474835813046}
+{"call": 4228, "smiles": "Cc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.8994473218917847, "best_so_far": -0.0064347474835813046}
+{"call": 4229, "smiles": "CC(C)(O)CC(=O)Nc1ccc(Oc2ccccc2)cc1", "score": -1.6114916801452637, "best_so_far": -0.0064347474835813046}
+{"call": 4230, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5212169289588928, "best_so_far": -0.0064347474835813046}
+{"call": 4231, "smiles": "Nc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.0579168796539307, "best_so_far": -0.0064347474835813046}
+{"call": 4232, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCNC2=O)cc1", "score": -1.482088327407837, "best_so_far": -0.0064347474835813046}
+{"call": 4233, "smiles": "CN1C(=O)CC[C@H]1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.22697913646698, "best_so_far": -0.0064347474835813046}
+{"call": 4234, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CC[C@H](c2ccc(F)c(Cl)c2)C1", "score": -0.5897350907325745, "best_so_far": -0.0064347474835813046}
+{"call": 4235, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCCC[C@@H]1c1ccccc1", "score": -0.9485088586807251, "best_so_far": -0.0064347474835813046}
+{"call": 4236, "smiles": "CC1(C)CC[NH+](CC(=O)NCc2cc3ccccc3o2)C1", "score": -1.5295039415359497, "best_so_far": -0.0064347474835813046}
+{"call": 4237, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)N1CC[S+]([O-])CC1", "score": -1.2984598875045776, "best_so_far": -0.0064347474835813046}
+{"call": 4238, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1556396484375, "best_so_far": -0.0064347474835813046}
+{"call": 4239, "smiles": "CC(C)([NH3+])CC(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.5979604721069336, "best_so_far": -0.0064347474835813046}
+{"call": 4240, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.0331065654754639, "best_so_far": -0.0064347474835813046}
+{"call": 4241, "smiles": "O=C(NCc1cc(I)ccc1F)c1cc2n(n1)CCCC2", "score": -0.6065691709518433, "best_so_far": -0.0064347474835813046}
+{"call": 4242, "smiles": "O=C(CCc1ccccc1)N[C@H]1CCCN(c2ccccc2)C1", "score": -1.5143306255340576, "best_so_far": -0.0064347474835813046}
+{"call": 4243, "smiles": "C[NH+]1CCC[C@H](C[NH2+][C@@H]2CCCN(c3ccc(I)cc3)C2)C1", "score": -1.1104273796081543, "best_so_far": -0.0064347474835813046}
+{"call": 4244, "smiles": "CCc1[nH]ccc1C(=O)NCc1ccc(Br)cc1", "score": -1.3759856224060059, "best_so_far": -0.0064347474835813046}
+{"call": 4245, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(CC2CCCCC2)CC1", "score": -0.9056341052055359, "best_so_far": -0.0064347474835813046}
+{"call": 4246, "smiles": "Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCCCN1c1ccccc1", "score": -0.9451411962509155, "best_so_far": -0.0064347474835813046}
+{"call": 4247, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.084669589996338, "best_so_far": -0.0064347474835813046}
+{"call": 4248, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(O)ccc4c3)CC2)cc1", "score": -0.6601765751838684, "best_so_far": -0.0064347474835813046}
+{"call": 4249, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)nc2ccccc12", "score": -0.37583786249160767, "best_so_far": -0.0064347474835813046}
+{"call": 4250, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6583319306373596, "best_so_far": -0.0064347474835813046}
+{"call": 4251, "smiles": "COc1ccc(C[NH+]2CC(C)(O)C[C@H]2c2ccccc2)cc1", "score": -1.5648549795150757, "best_so_far": -0.0064347474835813046}
+{"call": 4252, "smiles": "O=C(Nc1ccc(-c2ncco2)cc1)c1c[nH]c2ccccc12", "score": -1.1123414039611816, "best_so_far": -0.0064347474835813046}
+{"call": 4253, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2I)cc1", "score": -0.7117763161659241, "best_so_far": -0.0064347474835813046}
+{"call": 4254, "smiles": "C#Cc1ccc(NC(=O)c2ccc(-n3ccnc3)cc2)cc1", "score": -1.3569303750991821, "best_so_far": -0.0064347474835813046}
+{"call": 4255, "smiles": "O=C(Nc1ccc(O)c(F)c1)c1cc(-c2cccs2)[nH]n1", "score": -0.9859906435012817, "best_so_far": -0.0064347474835813046}
+{"call": 4256, "smiles": "CCCC[C@@H]1CCCN1C(=O)CC(=O)N1C[C@@H](C)O[C@@H](C)C1", "score": -1.2932246923446655, "best_so_far": -0.0064347474835813046}
+{"call": 4257, "smiles": "C[C@@H]1CN(C(=O)c2ccc(C[NH+]3CCCC3)o2)C[C@H](C)O1", "score": -1.4852101802825928, "best_so_far": -0.0064347474835813046}
+{"call": 4258, "smiles": "O=C(Nc1ccc(Cl)c(F)c1)c1csc(-c2ccco2)n1", "score": -0.8587242364883423, "best_so_far": -0.0064347474835813046}
+{"call": 4259, "smiles": "Cc1cc(C(=O)Nc2noc(-c3cccs3)n2)ccc1Cl", "score": -0.8761345744132996, "best_so_far": -0.0064347474835813046}
+{"call": 4260, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8283572196960449, "best_so_far": -0.0064347474835813046}
+{"call": 4261, "smiles": "Cc1nc(C(=O)NC2CCN(c3ccc(F)cc3)CC2)c(C)o1", "score": -0.8458128571510315, "best_so_far": -0.0064347474835813046}
+{"call": 4262, "smiles": "Cc1ccc(NC(=O)c2ccc(C)c(S(N)(=O)=O)c2)cc1C", "score": -1.063538908958435, "best_so_far": -0.0064347474835813046}
+{"call": 4263, "smiles": "Cc1ccc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cccc2c1", "score": -0.6020668745040894, "best_so_far": -0.0064347474835813046}
+{"call": 4264, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9761388301849365, "best_so_far": -0.0064347474835813046}
+{"call": 4265, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8468077778816223, "best_so_far": -0.0064347474835813046}
+{"call": 4266, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.8283008337020874, "best_so_far": -0.0064347474835813046}
+{"call": 4267, "smiles": "CC[NH+]1CCC[C@H](CNC(=O)c2ccc(Cl)s2)C1", "score": -1.2135422229766846, "best_so_far": -0.0064347474835813046}
+{"call": 4268, "smiles": "Cc1ccc(Cl)cc1NCc1nc(-c2ccc(Br)cc2)no1", "score": -0.7095152139663696, "best_so_far": -0.0064347474835813046}
+{"call": 4269, "smiles": "Cc1ccc(NC(=O)c2ccn(-c3ccccc3Cl)n2)c(C)c1", "score": -0.7715781331062317, "best_so_far": -0.0064347474835813046}
+{"call": 4270, "smiles": "C[C@H]1COCCN(C(=O)Nc2cc(-c3ccccc3F)on2)C1", "score": -1.1344722509384155, "best_so_far": -0.0064347474835813046}
+{"call": 4271, "smiles": "Cc1ccc(OCCC(=O)Nc2ccc(O)c(Cl)c2)cc1", "score": -1.482792854309082, "best_so_far": -0.0064347474835813046}
+{"call": 4272, "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccc(F)c(F)c1", "score": -0.8316739201545715, "best_so_far": -0.0064347474835813046}
+{"call": 4273, "smiles": "Cc1ccc(CNC(=O)c2c(F)cc(Br)cc2Cl)c(C)c1", "score": -0.43240612745285034, "best_so_far": -0.0064347474835813046}
+{"call": 4274, "smiles": "Cc1cc(CNC(=O)CC[NH+]2CCOC[C@H]2C)ccc1F", "score": -1.3411239385604858, "best_so_far": -0.0064347474835813046}
+{"call": 4275, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "score": -1.3749202489852905, "best_so_far": -0.0064347474835813046}
+{"call": 4276, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@H](C)O1", "score": -1.5061038732528687, "best_so_far": -0.0064347474835813046}
+{"call": 4277, "smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)N1", "score": -1.3387023210525513, "best_so_far": -0.0064347474835813046}
+{"call": 4278, "smiles": "NC1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.188185214996338, "best_so_far": -0.0064347474835813046}
+{"call": 4279, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.3955894708633423, "best_so_far": -0.0064347474835813046}
+{"call": 4280, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(O)c(C)c3)CC2)cc1", "score": -0.7213683724403381, "best_so_far": -0.0064347474835813046}
+{"call": 4281, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084845066070557, "best_so_far": -0.0064347474835813046}
+{"call": 4282, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5339534878730774, "best_so_far": -0.0064347474835813046}
+{"call": 4283, "smiles": "Cc1cc(F)ccc1CNC(=O)c1c(F)cc(F)cc1Cl", "score": -0.45820900797843933, "best_so_far": -0.0064347474835813046}
+{"call": 4284, "smiles": "Nc1cc(F)ccc1CNC(=O)c1ccc2c(c1)CCN2", "score": -0.8833968639373779, "best_so_far": -0.0064347474835813046}
+{"call": 4285, "smiles": "O=C(NCCc1ccc(F)cc1F)[C@@H]1COc2ccccc2C1", "score": -0.9667293429374695, "best_so_far": -0.0064347474835813046}
+{"call": 4286, "smiles": "O=C(NCc1ccc(Cl)cc1F)c1ccc2c(c1)CCO2", "score": -0.9022995829582214, "best_so_far": -0.0064347474835813046}
+{"call": 4287, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.0628211498260498, "best_so_far": -0.0064347474835813046}
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+{"call": 4289, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.4653555154800415, "best_so_far": -0.0064347474835813046}
+{"call": 4290, "smiles": "O=C1COc2cc(C(=O)N3CCC(c4ccccc4)CC3)ccc2N1", "score": -0.9210110902786255, "best_so_far": -0.0064347474835813046}
+{"call": 4291, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(O)c3)CC2)cc1", "score": -1.3250913619995117, "best_so_far": -0.0064347474835813046}
+{"call": 4292, "smiles": "O=C(c1ccccc1)N1CCN(CCc2ccc(F)cc2)CC1", "score": -1.4801220893859863, "best_so_far": -0.0064347474835813046}
+{"call": 4293, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.44329991936683655, "best_so_far": -0.0064347474835813046}
+{"call": 4294, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9476019740104675, "best_so_far": -0.0064347474835813046}
+{"call": 4295, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1213713884353638, "best_so_far": -0.0064347474835813046}
+{"call": 4296, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.084675908088684, "best_so_far": -0.0064347474835813046}
+{"call": 4297, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0901986360549927, "best_so_far": -0.0064347474835813046}
+{"call": 4298, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8787924647331238, "best_so_far": -0.0064347474835813046}
+{"call": 4299, "smiles": "Cc1ccc(Br)cc1C(=O)Nc1nc(-c2ccccc2F)no1", "score": -0.647392988204956, "best_so_far": -0.0064347474835813046}
+{"call": 4300, "smiles": "Cc1ccc(C)c(NC(=O)c2nc(-c3ccccc3Cl)no2)c1", "score": -0.6993878483772278, "best_so_far": -0.0064347474835813046}
+{"call": 4301, "smiles": "Cc1ccc(NCc2nc(-c3ccc(Br)cc3)no2)c(F)c1", "score": -0.7859848141670227, "best_so_far": -0.0064347474835813046}
+{"call": 4302, "smiles": "Cc1cc(F)ccc1C(=O)Nc1nc(-c2ccccc2Cl)no1", "score": -0.6711950898170471, "best_so_far": -0.0064347474835813046}
+{"call": 4303, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(C(C)(C)C)cc1", "score": -1.1568078994750977, "best_so_far": -0.0064347474835813046}
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+{"call": 4305, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(O)nc2O)cc1", "score": -1.0824620723724365, "best_so_far": -0.0064347474835813046}
+{"call": 4306, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Br)cc2Br)cc1", "score": -0.7254742980003357, "best_so_far": -0.0064347474835813046}
+{"call": 4307, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccn(-c2ccccc2F)n1", "score": -0.7982199788093567, "best_so_far": -0.0064347474835813046}
+{"call": 4308, "smiles": "O=C(Nc1cc(O)ccc1F)c1ccn(-c2ccccc2Cl)n1", "score": -0.7506354451179504, "best_so_far": -0.0064347474835813046}
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+{"call": 4310, "smiles": "Cc1ccc(NC(=O)c2ccn(-c3ccccc3Cl)n2)c(F)c1", "score": -0.7085266709327698, "best_so_far": -0.0064347474835813046}
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+{"call": 4320, "smiles": "Cc1cc(F)ccc1C(=O)Nc1nnc(-c2ccccc2C)s1", "score": -0.6624074578285217, "best_so_far": -0.0064347474835813046}
+{"call": 4321, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccccc3F)s2)c(C)c1", "score": -0.5810207724571228, "best_so_far": -0.0064347474835813046}
+{"call": 4322, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)cc2F)s1)c1ccccc1F", "score": -0.3830857276916504, "best_so_far": -0.0064347474835813046}
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+{"call": 4331, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.532636821269989, "best_so_far": -0.0064347474835813046}
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+{"call": 4335, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4c3)CC2)cc1", "score": -0.7185259461402893, "best_so_far": -0.0064347474835813046}
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+{"call": 4338, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5280728936195374, "best_so_far": -0.0064347474835813046}
+{"call": 4339, "smiles": "O=C(Nc1nc(-c2cc(Cl)ccc2F)no1)c1ccccc1Cl", "score": -0.6472766399383545, "best_so_far": -0.0064347474835813046}
+{"call": 4340, "smiles": "O=C(Nc1nc(-c2ccccc2F)no1)c1cc(F)ccc1F", "score": -0.693248987197876, "best_so_far": -0.0064347474835813046}
+{"call": 4341, "smiles": "O=C(Nc1nc(-c2ccccc2F)no1)c1cc(F)ccc1I", "score": -0.5583251714706421, "best_so_far": -0.0064347474835813046}
+{"call": 4342, "smiles": "O=C(Nc1nc(-c2cc(F)ccc2F)no1)c1ccccc1F", "score": -0.7746500968933105, "best_so_far": -0.0064347474835813046}
+{"call": 4343, "smiles": "O=C(c1cc(Br)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.26900622248649597, "best_so_far": -0.0064347474835813046}
+{"call": 4344, "smiles": "O=C(c1cc(Br)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2690076529979706, "best_so_far": -0.0064347474835813046}
+{"call": 4345, "smiles": "O=C(c1cc(Br)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2690068483352661, "best_so_far": -0.0064347474835813046}
+{"call": 4346, "smiles": "O=C(c1cc(Br)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.25596174597740173, "best_so_far": -0.0064347474835813046}
+{"call": 4347, "smiles": "O=C(NCc1ccc(Br)cc1F)c1c(F)cc(F)cc1F", "score": -0.3788774311542511, "best_so_far": -0.0064347474835813046}
+{"call": 4348, "smiles": "O=C(NCc1ccc(Br)cc1F)c1c(F)cc(F)cc1F", "score": -0.4752061367034912, "best_so_far": -0.0064347474835813046}
+{"call": 4349, "smiles": "O=C(NCc1ccc(Br)cc1F)c1c(F)cc(F)cc1F", "score": -0.3787584900856018, "best_so_far": -0.0064347474835813046}
+{"call": 4350, "smiles": "O=C(NCc1ccc(Br)cc1F)c1c(F)cc(F)cc1F", "score": -0.3788815438747406, "best_so_far": -0.0064347474835813046}
+{"call": 4351, "smiles": "Nc1cc(F)c(F)cc1C(=O)NCc1ccc(F)cc1Cl", "score": -0.5136198401451111, "best_so_far": -0.0064347474835813046}
+{"call": 4352, "smiles": "Nc1cc(F)c(F)cc1C(=O)NCc1ccc(F)cc1Cl", "score": -0.5119926333427429, "best_so_far": -0.0064347474835813046}
+{"call": 4353, "smiles": "Nc1cc(F)c(F)cc1C(=O)NCc1ccc(F)cc1Cl", "score": -0.4171755313873291, "best_so_far": -0.0064347474835813046}
+{"call": 4354, "smiles": "Nc1cc(F)c(F)cc1C(=O)NCc1ccc(F)cc1Cl", "score": -0.4180733263492584, "best_so_far": -0.0064347474835813046}
+{"call": 4355, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc(Cl)c(F)cc1F", "score": -0.3820585310459137, "best_so_far": -0.0064347474835813046}
+{"call": 4356, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc(Cl)c(F)cc1F", "score": -0.38205742835998535, "best_so_far": -0.0064347474835813046}
+{"call": 4357, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc(Cl)c(F)cc1F", "score": -0.47882893681526184, "best_so_far": -0.0064347474835813046}
+{"call": 4358, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc(Cl)c(F)cc1F", "score": -0.4927273690700531, "best_so_far": -0.0064347474835813046}
+{"call": 4359, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)cc2F)s1)c1ccccc1F", "score": -0.4792538583278656, "best_so_far": -0.0064347474835813046}
+{"call": 4360, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)cc2F)s1)c1ccccc1F", "score": -0.3891170620918274, "best_so_far": -0.0064347474835813046}
+{"call": 4361, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)cc2F)s1)c1ccccc1F", "score": -0.478764146566391, "best_so_far": -0.0064347474835813046}
+{"call": 4362, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)cc2F)s1)c1ccccc1F", "score": -0.3858962953090668, "best_so_far": -0.0064347474835813046}
+{"call": 4363, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44669556617736816, "best_so_far": -0.0064347474835813046}
+{"call": 4364, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5586511492729187, "best_so_far": -0.0064347474835813046}
+{"call": 4365, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4608302414417267, "best_so_far": -0.0064347474835813046}
+{"call": 4366, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4544875919818878, "best_so_far": -0.0064347474835813046}
+{"call": 4367, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4660212993621826, "best_so_far": -0.0064347474835813046}
+{"call": 4368, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846349000930786, "best_so_far": -0.0064347474835813046}
+{"call": 4369, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584710896015167, "best_so_far": -0.0064347474835813046}
+{"call": 4370, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584816098213196, "best_so_far": -0.0064347474835813046}
+{"call": 4371, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584544003009796, "best_so_far": -0.0064347474835813046}
+{"call": 4372, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608439803123474, "best_so_far": -0.0064347474835813046}
+{"call": 4373, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46085354685783386, "best_so_far": -0.0064347474835813046}
+{"call": 4374, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846453309059143, "best_so_far": -0.0064347474835813046}
+{"call": 4375, "smiles": "C[C@H]1CC(=O)N(c2ccc(NC(=O)c3ccccc3)cc2)C1", "score": -1.4532368183135986, "best_so_far": -0.0064347474835813046}
+{"call": 4376, "smiles": "O=C(NCc1nc2ccc(Br)cc2[nH]1)c1ccc(F)cc1", "score": -0.7710710763931274, "best_so_far": -0.0064347474835813046}
+{"call": 4377, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8991750478744507, "best_so_far": -0.0064347474835813046}
+{"call": 4378, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc1", "score": -0.9207831025123596, "best_so_far": -0.0064347474835813046}
+{"call": 4379, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)o1", "score": -1.264761209487915, "best_so_far": -0.0064347474835813046}
+{"call": 4380, "smiles": "C[C@H]1C[NH+](Cc2ccc(O)cc2)CCN1Cc1ccccc1", "score": -1.4888396263122559, "best_so_far": -0.0064347474835813046}
+{"call": 4381, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1017385721206665, "best_so_far": -0.0064347474835813046}
+{"call": 4382, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3008559942245483, "best_so_far": -0.0064347474835813046}
+{"call": 4383, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(F)cc2Cl)C[C@H]1C", "score": -0.6102823615074158, "best_so_far": -0.0064347474835813046}
+{"call": 4384, "smiles": "Cc1nc(C[NH+]2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cs1", "score": -0.8620883226394653, "best_so_far": -0.0064347474835813046}
+{"call": 4385, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -0.9834136962890625, "best_so_far": -0.0064347474835813046}
+{"call": 4386, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.8411267399787903, "best_so_far": -0.0064347474835813046}
+{"call": 4387, "smiles": "O=C(NC1CCOCC1)[C@@H]1C[C@H]1c1ccc2c(c1)CCC2", "score": -1.1449594497680664, "best_so_far": -0.0064347474835813046}
+{"call": 4388, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)nc1", "score": -1.33656907081604, "best_so_far": -0.0064347474835813046}
+{"call": 4389, "smiles": "Cc1nccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8715561032295227, "best_so_far": -0.0064347474835813046}
+{"call": 4390, "smiles": "c1ccc(-c2nc(C[NH+]3CCCC[C@@H]3c3ccccc3)no2)cc1", "score": -1.13527512550354, "best_so_far": -0.0064347474835813046}
+{"call": 4391, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.393960952758789, "best_so_far": -0.0064347474835813046}
+{"call": 4392, "smiles": "Cc1cccc(C(=O)N[C@H]2CCC[C@@H](N3CCCC3=O)C2)c1", "score": -1.142817735671997, "best_so_far": -0.0064347474835813046}
+{"call": 4393, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7046622037887573, "best_so_far": -0.0064347474835813046}
+{"call": 4394, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "score": -0.8625308871269226, "best_so_far": -0.0064347474835813046}
+{"call": 4395, "smiles": "COC1CCC(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9636378288269043, "best_so_far": -0.0064347474835813046}
+{"call": 4396, "smiles": "O=C(Nc1ccc(C(F)(F)C(F)F)cc1)c1ccccc1", "score": -1.3104510307312012, "best_so_far": -0.0064347474835813046}
+{"call": 4397, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.0706110000610352, "best_so_far": -0.0064347474835813046}
+{"call": 4398, "smiles": "O=C(c1ccc(F)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.2649973630905151, "best_so_far": -0.0064347474835813046}
+{"call": 4399, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1039141416549683, "best_so_far": -0.0064347474835813046}
+{"call": 4400, "smiles": "O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1", "score": -1.372666597366333, "best_so_far": -0.0064347474835813046}
+{"call": 4401, "smiles": "COc1ccc(C(=O)NC[C@@H]2CC23CCC3)cc1", "score": -1.615090250968933, "best_so_far": -0.0064347474835813046}
+{"call": 4402, "smiles": "Cc1ccc(O)cc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1765176057815552, "best_so_far": -0.0064347474835813046}
+{"call": 4403, "smiles": "O=C(CC[NH+]1CCN(c2ccccc2)CC1)NC1CCCCC1", "score": -1.5018115043640137, "best_so_far": -0.0064347474835813046}
+{"call": 4404, "smiles": "Nc1cc(CNc2ccc(-c3ccccc3)cn2)ccc1F", "score": -1.0985301733016968, "best_so_far": -0.0064347474835813046}
+{"call": 4405, "smiles": "c1ccc(N2CC[NH+](Cc3nnnn3-c3ccccc3)CC2)cc1", "score": -1.1975350379943848, "best_so_far": -0.0064347474835813046}
+{"call": 4406, "smiles": "Cc1ccc(C(=O)Nc2cnn(C3CCCC3)c2)nc1C", "score": -0.9560784697532654, "best_so_far": -0.0064347474835813046}
+{"call": 4407, "smiles": "Nc1cc(F)c(C(=O)NCc2ccc(F)cc2Br)c(F)c1", "score": -0.408232718706131, "best_so_far": -0.0064347474835813046}
+{"call": 4408, "smiles": "C[C@@H]1CN(C(=O)NCCc2cc(Br)ccc2Cl)C[C@H](C)O1", "score": -0.9853375554084778, "best_so_far": -0.0064347474835813046}
+{"call": 4409, "smiles": "O=C(NCc1cccc(F)c1Cl)c1ccc2c(c1)CCN2", "score": -0.7534786462783813, "best_so_far": -0.0064347474835813046}
+{"call": 4410, "smiles": "Cc1ccc(F)cc1NC(=O)C1CC[NH+](C(C)(C)C)CC1", "score": -0.9101419448852539, "best_so_far": -0.0064347474835813046}
+{"call": 4411, "smiles": "Cc1ccc(-c2csc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -0.9540605545043945, "best_so_far": -0.0064347474835813046}
+{"call": 4412, "smiles": "O=C(N[C@H]1CCC[C@@H](O)CC1)N1CCC(c2ccccc2)CC1", "score": -1.3280754089355469, "best_so_far": -0.0064347474835813046}
+{"call": 4413, "smiles": "Cc1ccc(-c2cc(C(=O)Nc3cccc(F)c3)n[nH]2)s1", "score": -0.9498939514160156, "best_so_far": -0.0064347474835813046}
+{"call": 4414, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.5384305715560913, "best_so_far": -0.0064347474835813046}
+{"call": 4415, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3019391298294067, "best_so_far": -0.0064347474835813046}
+{"call": 4416, "smiles": "O=C(Nc1cccnc1Cl)N1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -0.9668954014778137, "best_so_far": -0.0064347474835813046}
+{"call": 4417, "smiles": "N=C(O)CN1CCC(NC(=O)c2ccc(Br)cc2)CC1", "score": -1.467941403388977, "best_so_far": -0.0064347474835813046}
+{"call": 4418, "smiles": "O=C(NCc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1", "score": -1.4473333358764648, "best_so_far": -0.0064347474835813046}
+{"call": 4419, "smiles": "Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)CCCN3C)cc1", "score": -1.04513680934906, "best_so_far": -0.0064347474835813046}
+{"call": 4420, "smiles": "Cc1nc(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cs1", "score": -0.9566460251808167, "best_so_far": -0.0064347474835813046}
+{"call": 4421, "smiles": "O=S(=O)(NCc1ccc2cc(O)ccc2c1)c1ccc(F)cc1", "score": -1.1039859056472778, "best_so_far": -0.0064347474835813046}
+{"call": 4422, "smiles": "N#Cc1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1", "score": -1.3664422035217285, "best_so_far": -0.0064347474835813046}
+{"call": 4423, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccccc1)c1ccc(F)cc1F", "score": -1.0403945446014404, "best_so_far": -0.0064347474835813046}
+{"call": 4424, "smiles": "Cn1cc(C(=O)NCc2ccc(N)cc2)c2ccccc21", "score": -1.200879693031311, "best_so_far": -0.0064347474835813046}
+{"call": 4425, "smiles": "Cn1cc2c(n1)CCN(C(=O)NCc1cccc(Cl)c1)C2", "score": -0.851599931716919, "best_so_far": -0.0064347474835813046}
+{"call": 4426, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(F)cc2)no1", "score": -1.1011666059494019, "best_so_far": -0.0064347474835813046}
+{"call": 4427, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.040391206741333, "best_so_far": -0.0064347474835813046}
+{"call": 4428, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9781325459480286, "best_so_far": -0.0064347474835813046}
+{"call": 4429, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3910624980926514, "best_so_far": -0.0064347474835813046}
+{"call": 4430, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)nn1", "score": -0.9151602983474731, "best_so_far": -0.0064347474835813046}
+{"call": 4431, "smiles": "O=C(C[C@@H](F)c1ccccc1)Nc1ccc(-c2nn[n-]n2)cc1", "score": -1.0923566818237305, "best_so_far": -0.0064347474835813046}
+{"call": 4432, "smiles": "CCCCOc1ccc(NC(=O)[C@@H]2CCc3ccccc32)cc1", "score": -1.448348879814148, "best_so_far": -0.0064347474835813046}
+{"call": 4433, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)cc1", "score": -1.1153584718704224, "best_so_far": -0.0064347474835813046}
+{"call": 4434, "smiles": "C=C(C)C(=O)NCc1ccc(-c2ccc(F)cc2)cc1", "score": -1.2408397197723389, "best_so_far": -0.0064347474835813046}
+{"call": 4435, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1253409385681152, "best_so_far": -0.0064347474835813046}
+{"call": 4436, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2950434982776642, "best_so_far": -0.0064347474835813046}
+{"call": 4437, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1297645568847656, "best_so_far": -0.0064347474835813046}
+{"call": 4438, "smiles": "CC(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccccn2)CC1", "score": -1.0075584650039673, "best_so_far": -0.0064347474835813046}
+{"call": 4439, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.5583213567733765, "best_so_far": -0.0064347474835813046}
+{"call": 4440, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.5874660611152649, "best_so_far": -0.0064347474835813046}
+{"call": 4441, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547246336936951, "best_so_far": -0.0064347474835813046}
+{"call": 4442, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3314129710197449, "best_so_far": -0.0064347474835813046}
+{"call": 4443, "smiles": "Cc1cc(F)ccc1CNC(=O)c1ccc2c(c1)OCO2", "score": -1.0891830921173096, "best_so_far": -0.0064347474835813046}
+{"call": 4444, "smiles": "Cc1ccc(F)cc1CNC(=O)c1ccc2c(c1)CCO2", "score": -1.0483286380767822, "best_so_far": -0.0064347474835813046}
+{"call": 4445, "smiles": "O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)OCO2", "score": -1.1268261671066284, "best_so_far": -0.0064347474835813046}
+{"call": 4446, "smiles": "C[C@@H]1C[NH+](CCNC(=O)c2ccc(F)cc2N)C[C@@H](C)O1", "score": -1.1371670961380005, "best_so_far": -0.0064347474835813046}
+{"call": 4447, "smiles": "O=C(NCc1ccc(F)cc1O)c1ccc2c(c1)OCO2", "score": -1.127732515335083, "best_so_far": -0.0064347474835813046}
+{"call": 4448, "smiles": "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2", "score": -0.8984972238540649, "best_so_far": -0.0064347474835813046}
+{"call": 4449, "smiles": "Cc1cc(Cl)ccc1CNC(=O)[C@@H]1CCS(=O)(=O)C1", "score": -1.2821978330612183, "best_so_far": -0.0064347474835813046}
+{"call": 4450, "smiles": "O=C(NCc1ccc(Br)cc1F)c1ccc2c(c1)OCO2", "score": -0.9254611134529114, "best_so_far": -0.0064347474835813046}
+{"call": 4451, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1cccc(F)c1)CC2", "score": -0.7417939901351929, "best_so_far": -0.0064347474835813046}
+{"call": 4452, "smiles": "O=C(NCc1cccc(F)c1)N1Cc2ccc(Cl)cc2C1", "score": -1.068884015083313, "best_so_far": -0.0064347474835813046}
+{"call": 4453, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)c1", "score": -1.0244767665863037, "best_so_far": -0.0064347474835813046}
+{"call": 4454, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc([NH3+])c3)cc2o1", "score": -1.165522813796997, "best_so_far": -0.0064347474835813046}
+{"call": 4455, "smiles": "O=C(NCc1cc(I)ccc1F)c1ccc2c(c1)CCN2", "score": -0.7324000597000122, "best_so_far": -0.0064347474835813046}
+{"call": 4456, "smiles": "Cc1ccc(Cl)c(C(=O)NCC[NH+]2CCC3(CCC3)C2)c1", "score": -1.1981635093688965, "best_so_far": -0.0064347474835813046}
+{"call": 4457, "smiles": "Cc1cc(C(=O)NCCc2cc(F)ccc2F)ccc1Cl", "score": -0.8019676208496094, "best_so_far": -0.0064347474835813046}
+{"call": 4458, "smiles": "O=C(NCc1cc(Br)ccc1F)[C@H]1CCS(=O)(=O)C1", "score": -1.1446658372879028, "best_so_far": -0.0064347474835813046}
+{"call": 4459, "smiles": "[NH3+]CCCc1ccc(N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3157185316085815, "best_so_far": -0.0064347474835813046}
+{"call": 4460, "smiles": "[NH3+]c1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9568756222724915, "best_so_far": -0.0064347474835813046}
+{"call": 4461, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.14328134059906, "best_so_far": -0.0064347474835813046}
+{"call": 4462, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3cccc(F)c3)CC2)cc1", "score": -1.2887206077575684, "best_so_far": -0.0064347474835813046}
+{"call": 4463, "smiles": "Cc1cccc(NC(=O)C2CCN(c3ccccc3F)CC2)c1", "score": -1.043064832687378, "best_so_far": -0.0064347474835813046}
+{"call": 4464, "smiles": "O=C(Nc1cccc(O)c1)N1CCOC[C@@H]1c1ccccc1F", "score": -1.1820396184921265, "best_so_far": -0.0064347474835813046}
+{"call": 4465, "smiles": "CCS(=O)(=O)c1cc(C(=O)Nc2cccc(O)c2)ccc1C", "score": -1.248153805732727, "best_so_far": -0.0064347474835813046}
+{"call": 4466, "smiles": "Cc1cccc(NC(=O)c2ccccc2F)c1", "score": -1.609973430633545, "best_so_far": -0.0064347474835813046}
+{"call": 4467, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210231900215149, "best_so_far": -0.0064347474835813046}
+{"call": 4468, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2s1", "score": -0.7627284526824951, "best_so_far": -0.0064347474835813046}
+{"call": 4469, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(F)cc2)n[nH]1", "score": -1.0844228267669678, "best_so_far": -0.0064347474835813046}
+{"call": 4470, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.2240841388702393, "best_so_far": -0.0064347474835813046}
+{"call": 4471, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6020082831382751, "best_so_far": -0.0064347474835813046}
+{"call": 4472, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4nc(Cl)ccc34)CC2)cc1", "score": -0.4870137870311737, "best_so_far": -0.0064347474835813046}
+{"call": 4473, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3481736183166504, "best_so_far": -0.0064347474835813046}
+{"call": 4474, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5156943202018738, "best_so_far": -0.0064347474835813046}
+{"call": 4475, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38994041085243225, "best_so_far": -0.0064347474835813046}
+{"call": 4476, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.555358350276947, "best_so_far": -0.0064347474835813046}
+{"call": 4477, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4734887480735779, "best_so_far": -0.0064347474835813046}
+{"call": 4478, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5541414618492126, "best_so_far": -0.0064347474835813046}
+{"call": 4479, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569813013076782, "best_so_far": -0.0064347474835813046}
+{"call": 4480, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.7450624108314514, "best_so_far": -0.0064347474835813046}
+{"call": 4481, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5318923592567444, "best_so_far": -0.0064347474835813046}
+{"call": 4482, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.526755690574646, "best_so_far": -0.0064347474835813046}
+{"call": 4483, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40859904885292053, "best_so_far": -0.0064347474835813046}
+{"call": 4484, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4613279402256012, "best_so_far": -0.0064347474835813046}
+{"call": 4485, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.8300104141235352, "best_so_far": -0.0064347474835813046}
+{"call": 4486, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4759826362133026, "best_so_far": -0.0064347474835813046}
+{"call": 4487, "smiles": "O=C(NCc1cc(F)ccc1O)c1ccc2c(c1)OCO2", "score": -1.1252011060714722, "best_so_far": -0.0064347474835813046}
+{"call": 4488, "smiles": "O=C(NCc1cc(F)ccc1O)c1ccc2c(c1)CCN2", "score": -0.9973017573356628, "best_so_far": -0.0064347474835813046}
+{"call": 4489, "smiles": "O=C(NCc1cc(Cl)ccc1F)c1ccc2c(c1)OCO2", "score": -0.9548414945602417, "best_so_far": -0.0064347474835813046}
+{"call": 4490, "smiles": "O=C(NCc1cc(Cl)ccc1O)c1ccc2c(c1)OCO2", "score": -1.0713133811950684, "best_so_far": -0.0064347474835813046}
+{"call": 4491, "smiles": "O=C(NCc1cccc(O)c1)c1cc2ccc(Br)cc2o1", "score": -1.121765375137329, "best_so_far": -0.0064347474835813046}
+{"call": 4492, "smiles": "Nc1cccc(CNC(=O)c2cc3ccc(Cl)cc3s2)c1", "score": -0.882737934589386, "best_so_far": -0.0064347474835813046}
+{"call": 4493, "smiles": "Cc1ccc2[nH]c(C(=O)NCc3cccc(I)c3)cc2c1", "score": -1.086655616760254, "best_so_far": -0.0064347474835813046}
+{"call": 4494, "smiles": "O=C(NCc1cccc(F)c1)c1cc2ccc(Br)cc2o1", "score": -1.1283658742904663, "best_so_far": -0.0064347474835813046}
+{"call": 4495, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -0.9215584397315979, "best_so_far": -0.0064347474835813046}
+{"call": 4496, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ncc2c1", "score": -0.9542559385299683, "best_so_far": -0.0064347474835813046}
+{"call": 4497, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nc[nH]c2c1", "score": -0.8461756706237793, "best_so_far": -0.0064347474835813046}
+{"call": 4498, "smiles": "C[C@]1(O)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.1695561408996582, "best_so_far": -0.0064347474835813046}
+{"call": 4499, "smiles": "O=C(NCCc1cc(Br)ccc1Cl)c1ccc(F)c(F)c1", "score": -0.6176959872245789, "best_so_far": -0.0064347474835813046}
+{"call": 4500, "smiles": "Cc1ccc(C(=O)NCCc2cc(F)ccc2F)cc1O", "score": -1.096104621887207, "best_so_far": -0.0064347474835813046}
+{"call": 4501, "smiles": "O=C(NCCc1cc(F)ccc1F)c1ccc(F)c(F)c1", "score": -0.8133580088615417, "best_so_far": -0.0064347474835813046}
+{"call": 4502, "smiles": "O=C(NCCc1cc(F)ccc1F)c1ccc(F)c(Cl)c1", "score": -0.7157376408576965, "best_so_far": -0.0064347474835813046}
+{"call": 4503, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611271381378174, "best_so_far": -0.0064347474835813046}
+{"call": 4504, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3559744954109192, "best_so_far": -0.0064347474835813046}
+{"call": 4505, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.42404618859291077, "best_so_far": -0.0064347474835813046}
+{"call": 4506, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34550437331199646, "best_so_far": -0.0064347474835813046}
+{"call": 4507, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.398151695728302, "best_so_far": -0.0064347474835813046}
+{"call": 4508, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39685240387916565, "best_so_far": -0.0064347474835813046}
+{"call": 4509, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39758414030075073, "best_so_far": -0.0064347474835813046}
+{"call": 4510, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3922049105167389, "best_so_far": -0.0064347474835813046}
+{"call": 4511, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.41653919219970703, "best_so_far": -0.0064347474835813046}
+{"call": 4512, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4165365993976593, "best_so_far": -0.0064347474835813046}
+{"call": 4513, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40862154960632324, "best_so_far": -0.0064347474835813046}
+{"call": 4514, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4137314558029175, "best_so_far": -0.0064347474835813046}
+{"call": 4515, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44149646162986755, "best_so_far": -0.0064347474835813046}
+{"call": 4516, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611266016960144, "best_so_far": -0.0064347474835813046}
+{"call": 4517, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611305356025696, "best_so_far": -0.0064347474835813046}
+{"call": 4518, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34550395607948303, "best_so_far": -0.0064347474835813046}
+{"call": 4519, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4570240378379822, "best_so_far": -0.0064347474835813046}
+{"call": 4520, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.456124484539032, "best_so_far": -0.0064347474835813046}
+{"call": 4521, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4604046046733856, "best_so_far": -0.0064347474835813046}
+{"call": 4522, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5624826550483704, "best_so_far": -0.0064347474835813046}
+{"call": 4523, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4649437367916107, "best_so_far": -0.0064347474835813046}
+{"call": 4524, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.47349104285240173, "best_so_far": -0.0064347474835813046}
+{"call": 4525, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4649357199668884, "best_so_far": -0.0064347474835813046}
+{"call": 4526, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.5584877133369446, "best_so_far": -0.0064347474835813046}
+{"call": 4527, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37803804874420166, "best_so_far": -0.0064347474835813046}
+{"call": 4528, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37372252345085144, "best_so_far": -0.0064347474835813046}
+{"call": 4529, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37805208563804626, "best_so_far": -0.0064347474835813046}
+{"call": 4530, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37680700421333313, "best_so_far": -0.0064347474835813046}
+{"call": 4531, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4nc(Cl)ccc34)CC2)cc1", "score": -0.4891887903213501, "best_so_far": -0.0064347474835813046}
+{"call": 4532, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4nc(Cl)ccc34)CC2)cc1", "score": -0.4870184659957886, "best_so_far": -0.0064347474835813046}
+{"call": 4533, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4nc(Cl)ccc34)CC2)cc1", "score": -0.4225181043148041, "best_so_far": -0.0064347474835813046}
+{"call": 4534, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4nc(Cl)ccc34)CC2)cc1", "score": -0.4870210289955139, "best_so_far": -0.0064347474835813046}
+{"call": 4535, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)s1", "score": -0.8557773232460022, "best_so_far": -0.0064347474835813046}
+{"call": 4536, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.1699446439743042, "best_so_far": -0.0064347474835813046}
+{"call": 4537, "smiles": "C[NH+]1CCCN(C(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1", "score": -1.5059239864349365, "best_so_far": -0.0064347474835813046}
+{"call": 4538, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1895018815994263, "best_so_far": -0.0064347474835813046}
+{"call": 4539, "smiles": "CC(C)CNC(=O)c1ccc(OCCCCCO)cc1", "score": -1.6208255290985107, "best_so_far": -0.0064347474835813046}
+{"call": 4540, "smiles": "COc1ccc(C(C)I)cc1OCc1ccccc1", "score": -1.4351744651794434, "best_so_far": -0.0064347474835813046}
+{"call": 4541, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2)C1", "score": -1.1453930139541626, "best_so_far": -0.0064347474835813046}
+{"call": 4542, "smiles": "Cc1ccc(C(=O)NC2CC[NH+]([C@@H]3CC[C@@H](C)C3)CC2)s1", "score": -1.0503054857254028, "best_so_far": -0.0064347474835813046}
+{"call": 4543, "smiles": "O=C(NCc1cccc(F)c1)c1cc2cc(F)ccc2o1", "score": -1.1080275774002075, "best_so_far": -0.0064347474835813046}
+{"call": 4544, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2936596870422363, "best_so_far": -0.0064347474835813046}
+{"call": 4545, "smiles": "CC1(C)CN(C(=O)CNC(=O)C2CCCCC2)CCO1", "score": -1.5716267824172974, "best_so_far": -0.0064347474835813046}
+{"call": 4546, "smiles": "Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)ccc1Cl", "score": -1.0089073181152344, "best_so_far": -0.0064347474835813046}
+{"call": 4547, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0520553588867188, "best_so_far": -0.0064347474835813046}
+{"call": 4548, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cn1", "score": -1.0942976474761963, "best_so_far": -0.0064347474835813046}
+{"call": 4549, "smiles": "CC(C)(C)c1ccc(NC(=O)N2CCN=C(O)C2)cc1", "score": -1.2799745798110962, "best_so_far": -0.0064347474835813046}
+{"call": 4550, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nc1", "score": -0.931141197681427, "best_so_far": -0.0064347474835813046}
+{"call": 4551, "smiles": "Cc1ccccc1N1CCC(NC(=O)[C@H]2CCC[NH+](C)C2)CC1", "score": -1.0274792909622192, "best_so_far": -0.0064347474835813046}
+{"call": 4552, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.020380973815918, "best_so_far": -0.0064347474835813046}
+{"call": 4553, "smiles": "Cc1ccc(C(=O)NC[C@@H]2CCOC3(CCCC3)C2)cc1", "score": -1.5482209920883179, "best_so_far": -0.0064347474835813046}
+{"call": 4554, "smiles": "O=C(N[C@H]1CCN(C2CCCCC2)C(=O)C1)c1ccccc1", "score": -1.3238446712493896, "best_so_far": -0.0064347474835813046}
+{"call": 4555, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(Br)cc2)C1", "score": -1.2003084421157837, "best_so_far": -0.0064347474835813046}
+{"call": 4556, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.502185344696045, "best_so_far": -0.0064347474835813046}
+{"call": 4557, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.890485942363739, "best_so_far": -0.0064347474835813046}
+{"call": 4558, "smiles": "COc1ccc(CNC(=O)[C@H]2CCN(C)C2)cc1", "score": -1.6185667514801025, "best_so_far": -0.0064347474835813046}
+{"call": 4559, "smiles": "O=C(NCc1ccc(Br)cc1)Nc1ccccc1", "score": -1.5760481357574463, "best_so_far": -0.0064347474835813046}
+{"call": 4560, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(CC2CCCCC2)CC1", "score": -0.7722039818763733, "best_so_far": -0.0064347474835813046}
+{"call": 4561, "smiles": "C[C@H]1CCCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1", "score": -1.3631107807159424, "best_so_far": -0.0064347474835813046}
+{"call": 4562, "smiles": "CCc1ccc(NC(=O)Nc2cnn(C)c2)cc1", "score": -1.6136722564697266, "best_so_far": -0.0064347474835813046}
+{"call": 4563, "smiles": "Cc1ccc(CN2CCN(C(=O)[C@H]3CCCC[NH2+]C3)CC2)cc1", "score": -1.3105511665344238, "best_so_far": -0.0064347474835813046}
+{"call": 4564, "smiles": "CC(C)(O)CC(=O)Nc1ccc(Sc2ccccc2)cc1", "score": -1.5380527973175049, "best_so_far": -0.0064347474835813046}
+{"call": 4565, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2875292301177979, "best_so_far": -0.0064347474835813046}
+{"call": 4566, "smiles": "Cc1ccc(N2CCC(C(=O)NCC(C)(C)O)CC2)cc1", "score": -1.4585235118865967, "best_so_far": -0.0064347474835813046}
+{"call": 4567, "smiles": "Cc1ccc(F)c(C(=O)N2CC[NH+](C[C@@H]3CCCCO3)CC2)c1", "score": -1.1877282857894897, "best_so_far": -0.0064347474835813046}
+{"call": 4568, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](C[C@H]2CCCCO2)CC1", "score": -1.0165371894836426, "best_so_far": -0.0064347474835813046}
+{"call": 4569, "smiles": "CC1(C)CC(C(=O)N2CC[NH+](C[C@@H]3CCCCO3)CC2)C1", "score": -1.4917149543762207, "best_so_far": -0.0064347474835813046}
+{"call": 4570, "smiles": "Cc1ccc(F)cc1C(=O)N1CC[NH+](C[C@@H]2CCCCO2)CC1", "score": -1.0920644998550415, "best_so_far": -0.0064347474835813046}
+{"call": 4571, "smiles": "C[NH+](C)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.133510947227478, "best_so_far": -0.0064347474835813046}
+{"call": 4572, "smiles": "NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.1451846361160278, "best_so_far": -0.0064347474835813046}
+{"call": 4573, "smiles": "O=C(c1csc(-c2cccs2)n1)N1CC[C@H](c2ccccc2)C1", "score": -0.9246114492416382, "best_so_far": -0.0064347474835813046}
+{"call": 4574, "smiles": "CC(C)C1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.1268948316574097, "best_so_far": -0.0064347474835813046}
+{"call": 4575, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8789330720901489, "best_so_far": -0.0064347474835813046}
+{"call": 4576, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.168898582458496, "best_so_far": -0.0064347474835813046}
+{"call": 4577, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.8705078363418579, "best_so_far": -0.0064347474835813046}
+{"call": 4578, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)C1", "score": -1.3192577362060547, "best_so_far": -0.0064347474835813046}
+{"call": 4579, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3632804155349731, "best_so_far": -0.0064347474835813046}
+{"call": 4580, "smiles": "C[C@@H]1CSCCN(C(=O)N[C@H]2CCCN(c3ccccc3)C2)C1", "score": -1.2528808116912842, "best_so_far": -0.0064347474835813046}
+{"call": 4581, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCN(c2ccccc2)CC1", "score": -1.0948481559753418, "best_so_far": -0.0064347474835813046}
+{"call": 4582, "smiles": "[NH3+][C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9590737223625183, "best_so_far": -0.0064347474835813046}
+{"call": 4583, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.3082443475723267, "best_so_far": -0.0064347474835813046}
+{"call": 4584, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8079954981803894, "best_so_far": -0.0064347474835813046}
+{"call": 4585, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cn2)CC1", "score": -0.629372775554657, "best_so_far": -0.0064347474835813046}
+{"call": 4586, "smiles": "CCN1CCN(C(=O)C2CCN(c3ccc(N)cc3)CC2)CC1", "score": -1.081968903541565, "best_so_far": -0.0064347474835813046}
+{"call": 4587, "smiles": "O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1F", "score": -0.7631757259368896, "best_so_far": -0.0064347474835813046}
+{"call": 4588, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1577718257904053, "best_so_far": -0.0064347474835813046}
+{"call": 4589, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1570712327957153, "best_so_far": -0.0064347474835813046}
+{"call": 4590, "smiles": "CS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1", "score": -0.9739409685134888, "best_so_far": -0.0064347474835813046}
+{"call": 4591, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "score": -0.9233409762382507, "best_so_far": -0.0064347474835813046}
+{"call": 4592, "smiles": "C[C@H]1CCC[C@H](C(=O)Nc2ccc(N3CCNC3=O)cc2)C1", "score": -1.1205726861953735, "best_so_far": -0.0064347474835813046}
+{"call": 4593, "smiles": "C[C@H]1CCC[C@@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1471415758132935, "best_so_far": -0.0064347474835813046}
+{"call": 4594, "smiles": "C[C@@H]1CCC[C@@H](C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)C1", "score": -1.3065589666366577, "best_so_far": -0.0064347474835813046}
+{"call": 4595, "smiles": "Cc1cc(Cl)ccc1N1CCC(NC(=O)[C@@H]2CCCCO2)CC1", "score": -0.9652758836746216, "best_so_far": -0.0064347474835813046}
+{"call": 4596, "smiles": "C[NH+]1CCC(NC(=O)N2CCC(c3ccccc3Br)CC2)CC1", "score": -0.9878033995628357, "best_so_far": -0.0064347474835813046}
+{"call": 4597, "smiles": "CN1CCC[C@H](C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)C1", "score": -0.9586423635482788, "best_so_far": -0.0064347474835813046}
+{"call": 4598, "smiles": "O=C(NC1CC[NH+](C2CCCC2)CC1)c1ccc2[nH]ncc2c1", "score": -0.927117645740509, "best_so_far": -0.0064347474835813046}
+{"call": 4599, "smiles": "CC(C)(C)[C@@H](F)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.7690927982330322, "best_so_far": -0.0064347474835813046}
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+{"call": 4601, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)CN=C(O)C(C)C)CC2)cc1", "score": -0.969606339931488, "best_so_far": -0.0064347474835813046}
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+{"call": 4603, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -0.9568753242492676, "best_so_far": -0.0064347474835813046}
+{"call": 4604, "smiles": "O=C(Nc1ccc(Br)cc1Cl)c1ccc(C(F)(F)F)nc1", "score": -0.5816779732704163, "best_so_far": -0.0064347474835813046}
+{"call": 4605, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c1", "score": -1.0512547492980957, "best_so_far": -0.0064347474835813046}
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+{"call": 4609, "smiles": "CCCC(=O)N1CCN(C(=O)c2cccnc2N(C)C)CC1", "score": -0.9482249617576599, "best_so_far": -0.0064347474835813046}
+{"call": 4610, "smiles": "CC(C)CC(=O)N1CCN(C(=O)[C@H]2CCCC3(CCCCC3)C2)CC1", "score": -1.0160601139068604, "best_so_far": -0.0064347474835813046}
+{"call": 4611, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.1006276607513428, "best_so_far": -0.0064347474835813046}
+{"call": 4612, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)co1", "score": -1.1493935585021973, "best_so_far": -0.0064347474835813046}
+{"call": 4613, "smiles": "Cc1cnc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.06571364402771, "best_so_far": -0.0064347474835813046}
+{"call": 4614, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.02957284450531, "best_so_far": -0.0064347474835813046}
+{"call": 4615, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0197076797485352, "best_so_far": -0.0064347474835813046}
+{"call": 4616, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -1.0770277976989746, "best_so_far": -0.0064347474835813046}
+{"call": 4617, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9447072148323059, "best_so_far": -0.0064347474835813046}
+{"call": 4618, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cn1", "score": -0.9470084309577942, "best_so_far": -0.0064347474835813046}
+{"call": 4619, "smiles": "C[NH+]1CCC[C@H](NC(=O)C2CCN(c3ccccc3Cl)CC2)C1", "score": -0.9698710441589355, "best_so_far": -0.0064347474835813046}
+{"call": 4620, "smiles": "C[C@@H]1CCCN(c2ccc(NC(=O)[C@H]3CCCC[NH+]3C)cc2)C1", "score": -1.0825629234313965, "best_so_far": -0.0064347474835813046}
+{"call": 4621, "smiles": "Cc1nc2c(s1)CN(C(=O)NC[C@H]1CCC[C@H](C)C1)CC2", "score": -0.6932011842727661, "best_so_far": -0.0064347474835813046}
+{"call": 4622, "smiles": "CCCCC(=O)N1CCCC[C@H]1C(=O)N[C@H]1CCC[C@@H](C)C1", "score": -1.2150782346725464, "best_so_far": -0.0064347474835813046}
+{"call": 4623, "smiles": "CC1CCN(C(=O)[C@H]2CCN(C(=O)c3ccccc3)C2)CC1", "score": -1.1821869611740112, "best_so_far": -0.0064347474835813046}
+{"call": 4624, "smiles": "O=C([O-])c1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1", "score": -1.2499384880065918, "best_so_far": -0.0064347474835813046}
+{"call": 4625, "smiles": "CC1(C)COc2ccc(C(=O)N3CC[C@H](c4ccccc4)C3)cc21", "score": -0.9326528906822205, "best_so_far": -0.0064347474835813046}
+{"call": 4626, "smiles": "O=C(c1ccc2[nH]ncc2c1)N1CC[C@@H](Oc2ccccc2)C1", "score": -1.3400893211364746, "best_so_far": -0.0064347474835813046}
+{"call": 4627, "smiles": "O=C(Nc1cccc2occc12)N1CC[NH+](C2CCCC2)CC1", "score": -1.200989007949829, "best_so_far": -0.0064347474835813046}
+{"call": 4628, "smiles": "O=C(NC1CCN(c2nc3ccccc3s2)CC1)[C@@H]1CCCO1", "score": -1.0527055263519287, "best_so_far": -0.0064347474835813046}
+{"call": 4629, "smiles": "O=C(Nc1ccc2ncsc2c1)N1CC[NH+](C2CCCC2)CC1", "score": -0.8699297308921814, "best_so_far": -0.0064347474835813046}
+{"call": 4630, "smiles": "O=C(Nc1ccc2ncsc2c1)N1CC[NH+](C2CCCC2)CC1", "score": -0.9295502305030823, "best_so_far": -0.0064347474835813046}
+{"call": 4631, "smiles": "Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c(C)c1", "score": -0.9725996851921082, "best_so_far": -0.0064347474835813046}
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+{"call": 4633, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1F", "score": -0.8662582039833069, "best_so_far": -0.0064347474835813046}
+{"call": 4634, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1", "score": -0.8447794914245605, "best_so_far": -0.0064347474835813046}
+{"call": 4635, "smiles": "CC(C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6237545609474182, "best_so_far": -0.0064347474835813046}
+{"call": 4636, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C(C)C(F)(F)F)CC2)cc1", "score": -0.8574517965316772, "best_so_far": -0.0064347474835813046}
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+{"call": 4639, "smiles": "Cc1nc2c(s1)CCN(C(=O)NC[C@H]1CCC[C@H](C)C1)C2", "score": -0.6968615055084229, "best_so_far": -0.0064347474835813046}
+{"call": 4640, "smiles": "C[C@H]1CCC[C@H](CNC(=O)N2CCc3nn(C)cc3C2)C1", "score": -1.0143908262252808, "best_so_far": -0.0064347474835813046}
+{"call": 4641, "smiles": "Cc1nc2c([nH]1)CN(C(=O)NC[C@H]1CCC[C@H](C)C1)CC2", "score": -0.7585889101028442, "best_so_far": -0.0064347474835813046}
+{"call": 4642, "smiles": "C[C@H]1CCC[C@H](CNC(=O)N2CCc3nn(C)cc3C2)C1", "score": -1.0045174360275269, "best_so_far": -0.0064347474835813046}
+{"call": 4643, "smiles": "CCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(O)c(Cl)c2)CC1", "score": -0.8028109073638916, "best_so_far": -0.0064347474835813046}
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+{"call": 4645, "smiles": "CCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(O)c(F)c2)CC1", "score": -0.832150399684906, "best_so_far": -0.0064347474835813046}
+{"call": 4646, "smiles": "CCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.6835681200027466, "best_so_far": -0.0064347474835813046}
+{"call": 4647, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6228169798851013, "best_so_far": -0.0064347474835813046}
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+{"call": 4649, "smiles": "CC(C)(C)[C@@H]([NH3+])C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.7574436664581299, "best_so_far": -0.0064347474835813046}
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+{"call": 4651, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)[C@H]2CCC[C@H](C)C2)CC1", "score": -0.777059018611908, "best_so_far": -0.0064347474835813046}
+{"call": 4652, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)[C@@H]2CCC[C@@H](C)C2)CC1", "score": -0.8649930953979492, "best_so_far": -0.0064347474835813046}
+{"call": 4653, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)[C@H]2CCC[NH+](C)C2)CC1", "score": -0.802783191204071, "best_so_far": -0.0064347474835813046}
+{"call": 4654, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)[C@@H]2CCC[NH+](C)C2)CC1", "score": -0.8279520869255066, "best_so_far": -0.0064347474835813046}
+{"call": 4655, "smiles": "O=C(Nc1cccc2[nH]cnc12)N1CC[NH+](C2CCCC2)CC1", "score": -0.9613122344017029, "best_so_far": -0.0064347474835813046}
+{"call": 4656, "smiles": "O=C(Nc1n[nH]c2ccccc12)N1CC[NH+](C2CCCC2)CC1", "score": -0.9318852424621582, "best_so_far": -0.0064347474835813046}
+{"call": 4657, "smiles": "N#Cc1ccc(NC(=O)N2CC[NH+](C3CCCC3)CC2)cc1", "score": -1.2058693170547485, "best_so_far": -0.0064347474835813046}
+{"call": 4658, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.879555881023407, "best_so_far": -0.0064347474835813046}
+{"call": 4659, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(Br)c2)CC1", "score": -0.5937755107879639, "best_so_far": -0.0064347474835813046}
+{"call": 4660, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)ccc1F", "score": -0.8233263492584229, "best_so_far": -0.0064347474835813046}
+{"call": 4661, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.8248640894889832, "best_so_far": -0.0064347474835813046}
+{"call": 4662, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1", "score": -0.6698346138000488, "best_so_far": -0.0064347474835813046}
+{"call": 4663, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(Br)c2)CC1", "score": -0.5912346839904785, "best_so_far": -0.0064347474835813046}
+{"call": 4664, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(Br)c2)CC1", "score": -0.7327041029930115, "best_so_far": -0.0064347474835813046}
+{"call": 4665, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(Br)c2)CC1", "score": -0.5939437747001648, "best_so_far": -0.0064347474835813046}
+{"call": 4666, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(Br)c2)CC1", "score": -0.7269672751426697, "best_so_far": -0.0064347474835813046}
+{"call": 4667, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6221691966056824, "best_so_far": -0.0064347474835813046}
+{"call": 4668, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6251857280731201, "best_so_far": -0.0064347474835813046}
+{"call": 4669, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6035916805267334, "best_so_far": -0.0064347474835813046}
+{"call": 4670, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6197775602340698, "best_so_far": -0.0064347474835813046}
+{"call": 4671, "smiles": "CC(C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6248809695243835, "best_so_far": -0.0064347474835813046}
+{"call": 4672, "smiles": "CC(C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.7170104384422302, "best_so_far": -0.0064347474835813046}
+{"call": 4673, "smiles": "CC(C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6281333565711975, "best_so_far": -0.0064347474835813046}
+{"call": 4674, "smiles": "CC(C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6215221285820007, "best_so_far": -0.0064347474835813046}
+{"call": 4675, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1", "score": -0.6130372881889343, "best_so_far": -0.0064347474835813046}
+{"call": 4676, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1", "score": -0.6163575053215027, "best_so_far": -0.0064347474835813046}
+{"call": 4677, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1", "score": -0.6147027015686035, "best_so_far": -0.0064347474835813046}
+{"call": 4678, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1", "score": -0.6142448782920837, "best_so_far": -0.0064347474835813046}
+{"call": 4679, "smiles": "CCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.633651077747345, "best_so_far": -0.0064347474835813046}
+{"call": 4680, "smiles": "CCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.6322020888328552, "best_so_far": -0.0064347474835813046}
+{"call": 4681, "smiles": "CCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.6743840575218201, "best_so_far": -0.0064347474835813046}
+{"call": 4682, "smiles": "CCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.6296355128288269, "best_so_far": -0.0064347474835813046}
+{"call": 4683, "smiles": "Cc1nc2c(s1)CCN(C(=O)NC[C@H]1CCC[C@H](C)C1)C2", "score": -0.6960975527763367, "best_so_far": -0.0064347474835813046}
+{"call": 4684, "smiles": "Cc1nc2c(s1)CCN(C(=O)NC[C@H]1CCC[C@H](C)C1)C2", "score": -0.6764152646064758, "best_so_far": -0.0064347474835813046}
+{"call": 4685, "smiles": "Cc1nc2c(s1)CCN(C(=O)NC[C@H]1CCC[C@H](C)C1)C2", "score": -0.7115692496299744, "best_so_far": -0.0064347474835813046}
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+{"call": 4687, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6232633590698242, "best_so_far": -0.0064347474835813046}
+{"call": 4688, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6237332820892334, "best_so_far": -0.0064347474835813046}
+{"call": 4689, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6102167963981628, "best_so_far": -0.0064347474835813046}
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+{"call": 4695, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1470435857772827, "best_so_far": -0.0064347474835813046}
+{"call": 4696, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)c1ccc(Cl)o1", "score": -1.08144211769104, "best_so_far": -0.0064347474835813046}
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+{"call": 4698, "smiles": "Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1244524717330933, "best_so_far": -0.0064347474835813046}
+{"call": 4699, "smiles": "CC(=O)c1ccc(NC(=O)Cc2ccc(O)cc2)cc1", "score": -1.6007636785507202, "best_so_far": -0.0064347474835813046}
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+{"call": 4701, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9947640895843506, "best_so_far": -0.0064347474835813046}
+{"call": 4702, "smiles": "O=C(NCc1ccccn1)N1CC[C@H](O)C2(CCCC2)C1", "score": -1.5145670175552368, "best_so_far": -0.0064347474835813046}
+{"call": 4703, "smiles": "Cc1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1", "score": -1.1732574701309204, "best_so_far": -0.0064347474835813046}
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+{"call": 4705, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCN(c2ccccc2)[C@H](C)C1", "score": -1.090116262435913, "best_so_far": -0.0064347474835813046}
+{"call": 4706, "smiles": "O=C(C[NH+]1CCc2sccc2C1)NCc1ccc(F)cc1", "score": -1.182043194770813, "best_so_far": -0.0064347474835813046}
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+{"call": 4710, "smiles": "Cc1ccc(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1", "score": -1.482551097869873, "best_so_far": -0.0064347474835813046}
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+{"call": 4712, "smiles": "CC(=O)Nc1ccc(C(=O)N2CC[NH+](C)[C@@H](C)C2)cc1", "score": -1.196705937385559, "best_so_far": -0.0064347474835813046}
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+{"call": 4715, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(C)cc2)CC1", "score": -1.1252552270889282, "best_so_far": -0.0064347474835813046}
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+{"call": 4720, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1193677186965942, "best_so_far": -0.0064347474835813046}
+{"call": 4721, "smiles": "O=C(c1cnccc1F)N1CC[C@@H]2CC[C@@H](C1)[NH+]2CCC(F)(F)F", "score": -0.41964393854141235, "best_so_far": -0.0064347474835813046}
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+{"call": 4723, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.207519769668579, "best_so_far": -0.0064347474835813046}
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+{"call": 4731, "smiles": "O=C(NC1CCN(c2ccccc2Br)CC1)c1ccc(F)cc1", "score": -0.8742682933807373, "best_so_far": -0.0064347474835813046}
+{"call": 4732, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CC[NH2+]C[C@H]1c1ccccc1", "score": -0.9671128988265991, "best_so_far": -0.0064347474835813046}
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+{"call": 4734, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(F)c1", "score": -0.9882887601852417, "best_so_far": -0.0064347474835813046}
+{"call": 4735, "smiles": "O=C(N[C@@H]1CCC[NH2+]C1)[C@H]1CCCN(c2ccc(F)cc2F)C1", "score": -0.8170050382614136, "best_so_far": -0.0064347474835813046}
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+{"call": 4737, "smiles": "O=C(c1ccc(Br)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0361403226852417, "best_so_far": -0.0064347474835813046}
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+{"call": 4739, "smiles": "Cc1ccc(-c2csc(NC(=O)c3ccc(O)nc3)n2)s1", "score": -0.8766219019889832, "best_so_far": -0.0064347474835813046}
+{"call": 4740, "smiles": "Cc1ccc([C@@H]2OCC[C@@H]2NC(=O)N2CC[NH+](C)CC2)s1", "score": -1.145060420036316, "best_so_far": -0.0064347474835813046}
+{"call": 4741, "smiles": "Cc1ccc(C(=O)Nc2cc(N)ccc2N2CCCC2)s1", "score": -1.0918729305267334, "best_so_far": -0.0064347474835813046}
+{"call": 4742, "smiles": "Cc1csc(NC(=O)c2ccc(-c3cc(C)on3)cc2)n1", "score": -1.0383436679840088, "best_so_far": -0.0064347474835813046}
+{"call": 4743, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)[C@H]1CC=CCC1", "score": -1.1936540603637695, "best_so_far": -0.0064347474835813046}
+{"call": 4744, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1526787281036377, "best_so_far": -0.0064347474835813046}
+{"call": 4745, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.135016918182373, "best_so_far": -0.0064347474835813046}
+{"call": 4746, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[NH2+]C[C@@H]3C)cc2)cc1", "score": -1.0572776794433594, "best_so_far": -0.0064347474835813046}
+{"call": 4747, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(C)cc3[nH]2)cc1", "score": -1.1858830451965332, "best_so_far": -0.0064347474835813046}
+{"call": 4748, "smiles": "CN1CCCc2ccc(C(=O)NCc3ccccc3)cc21", "score": -1.2369006872177124, "best_so_far": -0.0064347474835813046}
+{"call": 4749, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]c(O)nc3c2)cc1", "score": -1.1373409032821655, "best_so_far": -0.0064347474835813046}
+{"call": 4750, "smiles": "O=C(NCc1ccc(Br)cc1)NC1CCCCC1", "score": -1.5345312356948853, "best_so_far": -0.0064347474835813046}
+{"call": 4751, "smiles": "CCc1ccc(CNC(=O)c2ccc(C)s2)cc1", "score": -1.5400111675262451, "best_so_far": -0.0064347474835813046}
+{"call": 4752, "smiles": "CC(=O)Nc1ccc(OCc2ccccc2)cc1", "score": -1.6987191438674927, "best_so_far": -0.0064347474835813046}
+{"call": 4753, "smiles": "Clc1ccc(-c2ccc(OCc3ccc(Br)cc3)cc2)cc1", "score": -1.1261258125305176, "best_so_far": -0.0064347474835813046}
+{"call": 4754, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(F)cc3o2)cc1", "score": -1.306334376335144, "best_so_far": -0.0064347474835813046}
+{"call": 4755, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nc[nH]c2c1", "score": -0.8461763858795166, "best_so_far": -0.0064347474835813046}
+{"call": 4756, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -0.922357976436615, "best_so_far": -0.0064347474835813046}
+{"call": 4757, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8358216881752014, "best_so_far": -0.0064347474835813046}
+{"call": 4758, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cccnc2[nH]1", "score": -0.8243646621704102, "best_so_far": -0.0064347474835813046}
+{"call": 4759, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc4oc(C)nc4c3)CC2)cc1", "score": -0.7181469798088074, "best_so_far": -0.0064347474835813046}
+{"call": 4760, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2s1", "score": -0.510574221611023, "best_so_far": -0.0064347474835813046}
+{"call": 4761, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4cccc(F)c4)CC3)ccc2[nH]1", "score": -0.48356297612190247, "best_so_far": -0.0064347474835813046}
+{"call": 4762, "smiles": "Cc1cc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2[nH]1", "score": -0.7492954134941101, "best_so_far": -0.0064347474835813046}
+{"call": 4763, "smiles": "O=C(NC1CCOCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.8138689994812012, "best_so_far": -0.0064347474835813046}
+{"call": 4764, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)N1CCOCC1", "score": -0.9645453095436096, "best_so_far": -0.0064347474835813046}
+{"call": 4765, "smiles": "O=C(N[C@H]1C[C@H]1c1ccc(Cl)cc1Cl)c1ccc(O)cc1", "score": -0.784104585647583, "best_so_far": -0.0064347474835813046}
+{"call": 4766, "smiles": "O=C(N[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(O)cc1", "score": -0.7890846133232117, "best_so_far": -0.0064347474835813046}
+{"call": 4767, "smiles": "O=C(Nc1cccnc1N1CCCCC1)c1ccc(O)cc1Cl", "score": -0.8666587471961975, "best_so_far": -0.0064347474835813046}
+{"call": 4768, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0147545337677002, "best_so_far": -0.0064347474835813046}
+{"call": 4769, "smiles": "Nc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.04087495803833, "best_so_far": -0.0064347474835813046}
+{"call": 4770, "smiles": "C[C@H]1CN(C(=O)NCCc2ccc(F)cc2F)CC[NH+]1C", "score": -0.8919545412063599, "best_so_far": -0.0064347474835813046}
+{"call": 4771, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccn2ccnc2c1", "score": -0.8868374824523926, "best_so_far": -0.0064347474835813046}
+{"call": 4772, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ncc2c1", "score": -0.8597320914268494, "best_so_far": -0.0064347474835813046}
+{"call": 4773, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC(C2CC2)C1", "score": -1.0406640768051147, "best_so_far": -0.0064347474835813046}
+{"call": 4774, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1Cc2ccccc2C1", "score": -0.9422022700309753, "best_so_far": -0.0064347474835813046}
+{"call": 4775, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8042433261871338, "best_so_far": -0.0064347474835813046}
+{"call": 4776, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ccccc2s1", "score": -0.7349115014076233, "best_so_far": -0.0064347474835813046}
+{"call": 4777, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2sccc2c1", "score": -0.9585195183753967, "best_so_far": -0.0064347474835813046}
+{"call": 4778, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nc[nH]c2c1", "score": -0.8451672792434692, "best_so_far": -0.0064347474835813046}
+{"call": 4779, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.9359594583511353, "best_so_far": -0.0064347474835813046}
+{"call": 4780, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8108358979225159, "best_so_far": -0.0064347474835813046}
+{"call": 4781, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2s1", "score": -0.7627286911010742, "best_so_far": -0.0064347474835813046}
+{"call": 4782, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8108493685722351, "best_so_far": -0.0064347474835813046}
+{"call": 4783, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898313879966736, "best_so_far": -0.0064347474835813046}
+{"call": 4784, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9833005666732788, "best_so_far": -0.0064347474835813046}
+{"call": 4785, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9934220910072327, "best_so_far": -0.0064347474835813046}
+{"call": 4786, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172415733337402, "best_so_far": -0.0064347474835813046}
+{"call": 4787, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(C)s3)s2)cc1", "score": -0.8159534931182861, "best_so_far": -0.0064347474835813046}
+{"call": 4788, "smiles": "Cc1ccc(C(=O)NC2CCN(c3nnc(C)s3)CC2)s1", "score": -0.7328439950942993, "best_so_far": -0.0064347474835813046}
+{"call": 4789, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccnn3C)CC2)s1", "score": -0.953717827796936, "best_so_far": -0.0064347474835813046}
+{"call": 4790, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)o1", "score": -1.274700403213501, "best_so_far": -0.0064347474835813046}
+{"call": 4791, "smiles": "O=C(c1cc2ccc(Cl)cc2o1)N1CCCN(c2cccc(F)c2)CC1", "score": -0.5877267122268677, "best_so_far": -0.0064347474835813046}
+{"call": 4792, "smiles": "O=C(c1cc2ccc(F)cc2o1)N1CCCN(c2cccc(F)c2)CC1", "score": -0.6782612800598145, "best_so_far": -0.0064347474835813046}
+{"call": 4793, "smiles": "Cc1cccc(N2CCCN(C(=O)c3ccc4[nH]c(C)nc4c3)CC2)c1", "score": -0.5738525390625, "best_so_far": -0.0064347474835813046}
+{"call": 4794, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4cccc(F)c4)CC3)cc2o1", "score": -0.6329748034477234, "best_so_far": -0.0064347474835813046}
+{"call": 4795, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2s1", "score": -0.5023744106292725, "best_so_far": -0.0064347474835813046}
+{"call": 4796, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2[nH]1", "score": -0.4947609007358551, "best_so_far": -0.0064347474835813046}
+{"call": 4797, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCCN(c2ccc(F)cc2)CC1", "score": -0.8466453552246094, "best_so_far": -0.0064347474835813046}
+{"call": 4798, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc4nc(C)oc4c3)CC2)cc1", "score": -0.7224248051643372, "best_so_far": -0.0064347474835813046}
+{"call": 4799, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.6164604425430298, "best_so_far": -0.0064347474835813046}
+{"call": 4800, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1", "score": -1.0083675384521484, "best_so_far": -0.0064347474835813046}
+{"call": 4801, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2[nH]1", "score": -0.5010750889778137, "best_so_far": -0.0064347474835813046}
+{"call": 4802, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2s1", "score": -0.40354740619659424, "best_so_far": -0.0064347474835813046}
+{"call": 4803, "smiles": "Cc1csc(N2CCC(NC(=O)c3ccc(C)o3)CC2)n1", "score": -1.0665045976638794, "best_so_far": -0.0064347474835813046}
+{"call": 4804, "smiles": "Cc1csc(N2CCC(NC(=O)c3ccc(C)o3)CC2)n1", "score": -1.1764247417449951, "best_so_far": -0.0064347474835813046}
+{"call": 4805, "smiles": "Cc1cc(C(=O)NC2CCC(c3ccc(C)s3)CC2)n[nH]1", "score": -1.0321788787841797, "best_so_far": -0.0064347474835813046}
+{"call": 4806, "smiles": "Cc1ccc(C(=O)NC2CCN(c3cnn(C)c3)CC2)o1", "score": -1.2066587209701538, "best_so_far": -0.0064347474835813046}
+{"call": 4807, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2o1", "score": -0.9289740324020386, "best_so_far": -0.0064347474835813046}
+{"call": 4808, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncsc2c1", "score": -0.77559494972229, "best_so_far": -0.0064347474835813046}
+{"call": 4809, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.9359583854675293, "best_so_far": -0.0064347474835813046}
+{"call": 4810, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.9363843202590942, "best_so_far": -0.0064347474835813046}
+{"call": 4811, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc4oc(C)nc4c3)CC2)cc1", "score": -0.7203658819198608, "best_so_far": -0.0064347474835813046}
+{"call": 4812, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.7122827768325806, "best_so_far": -0.0064347474835813046}
+{"call": 4813, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCCN(c2ccc(F)cc2)CC1", "score": -0.8510185480117798, "best_so_far": -0.0064347474835813046}
+{"call": 4814, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc4nc(C)oc4c3)CC2)cc1", "score": -0.7051811814308167, "best_so_far": -0.0064347474835813046}
+{"call": 4815, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.9295910596847534, "best_so_far": -0.0064347474835813046}
+{"call": 4816, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cccnc2[nH]1", "score": -0.9192258715629578, "best_so_far": -0.0064347474835813046}
+{"call": 4817, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2scnc2c1", "score": -0.7731170058250427, "best_so_far": -0.0064347474835813046}
+{"call": 4818, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nc[nH]c2c1", "score": -0.94072425365448, "best_so_far": -0.0064347474835813046}
+{"call": 4819, "smiles": "CC(C)(NC(=O)c1ccc(N)cc1)c1ccc(Cl)cc1Cl", "score": -0.7473848462104797, "best_so_far": -0.0064347474835813046}
+{"call": 4820, "smiles": "C[C@@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(Cl)cc1", "score": -0.9000414609909058, "best_so_far": -0.0064347474835813046}
+{"call": 4821, "smiles": "C[C@@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(Br)cc1", "score": -0.8680548071861267, "best_so_far": -0.0064347474835813046}
+{"call": 4822, "smiles": "C[C@@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(Cl)cc1", "score": -0.8930808305740356, "best_so_far": -0.0064347474835813046}
+{"call": 4823, "smiles": "CN1CC[NH+](CC(C)(C)C)CC1", "score": -1.8343513011932373, "best_so_far": -0.0064347474835813046}
+{"call": 4824, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(F)ccc1Cl", "score": -0.7937543988227844, "best_so_far": -0.0064347474835813046}
+{"call": 4825, "smiles": "O=C(c1ccc(F)cc1)N1CCCC(C(O)=NCc2ccccc2)C1", "score": -1.0919098854064941, "best_so_far": -0.0064347474835813046}
+{"call": 4826, "smiles": "N=C(O)[C@@H]1CCCN(C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1", "score": -0.8186274766921997, "best_so_far": -0.0064347474835813046}
+{"call": 4827, "smiles": "Cn1cc(C(=O)NCc2ccc(Br)cc2)c2ccccc21", "score": -0.9652566313743591, "best_so_far": -0.0064347474835813046}
+{"call": 4828, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9708263278007507, "best_so_far": -0.0064347474835813046}
+{"call": 4829, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -0.950883686542511, "best_so_far": -0.0064347474835813046}
+{"call": 4830, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.1762715578079224, "best_so_far": -0.0064347474835813046}
+{"call": 4831, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2[NH+]2CCCCC2)c(O)c1", "score": -1.063570261001587, "best_so_far": -0.0064347474835813046}
+{"call": 4832, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)nc1O", "score": -1.2538564205169678, "best_so_far": -0.0064347474835813046}
+{"call": 4833, "smiles": "Nc1ccc(OC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3731627464294434, "best_so_far": -0.0064347474835813046}
+{"call": 4834, "smiles": "Cc1ccc(CC2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3081949949264526, "best_so_far": -0.0064347474835813046}
+{"call": 4835, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@@H](C)O1", "score": -1.5053480863571167, "best_so_far": -0.0064347474835813046}
+{"call": 4836, "smiles": "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(O)cc1", "score": -0.914142906665802, "best_so_far": -0.0064347474835813046}
+{"call": 4837, "smiles": "CC(C)C1CCN(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.02219820022583, "best_so_far": -0.0064347474835813046}
+{"call": 4838, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2348437309265137, "best_so_far": -0.0064347474835813046}
+{"call": 4839, "smiles": "Cc1ccc(C(=O)NC[C@@](C)(O)c2ccccc2)cc1C", "score": -1.483156681060791, "best_so_far": -0.0064347474835813046}
+{"call": 4840, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9027339220046997, "best_so_far": -0.0064347474835813046}
+{"call": 4841, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2726266384124756, "best_so_far": -0.0064347474835813046}
+{"call": 4842, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1334824562072754, "best_so_far": -0.0064347474835813046}
+{"call": 4843, "smiles": "Cc1cc(N)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.040219783782959, "best_so_far": -0.0064347474835813046}
+{"call": 4844, "smiles": "Cc1cc(C)c(-c2ccccc2)c(OCc2ccccc2)c1", "score": -1.3361586332321167, "best_so_far": -0.0064347474835813046}
+{"call": 4845, "smiles": "CCOc1ccc(NC(=O)c2cc(C)[nH]n2)cc1", "score": -1.60178804397583, "best_so_far": -0.0064347474835813046}
+{"call": 4846, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9813963174819946, "best_so_far": -0.0064347474835813046}
+{"call": 4847, "smiles": "Cc1cc(C[NH2+][C@@H]2CCCC[C@@H]2c2ccc(F)cc2)n(C)n1", "score": -0.922816276550293, "best_so_far": -0.0064347474835813046}
+{"call": 4848, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.093650460243225, "best_so_far": -0.0064347474835813046}
+{"call": 4849, "smiles": "O=C(c1ccncc1)N1CCN(Cc2ccc(Br)cc2Cl)CC1", "score": -0.7621051073074341, "best_so_far": -0.0064347474835813046}
+{"call": 4850, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(C(F)(F)F)cc1", "score": -0.7551341652870178, "best_so_far": -0.0064347474835813046}
+{"call": 4851, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.105317234992981, "best_so_far": -0.0064347474835813046}
+{"call": 4852, "smiles": "Nc1ccc(N2CCCC2)cc1", "score": -1.832980751991272, "best_so_far": -0.0064347474835813046}
+{"call": 4853, "smiles": "CC(N=C(O)Nc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1", "score": -1.2279986143112183, "best_so_far": -0.0064347474835813046}
+{"call": 4854, "smiles": "CS(=O)(=O)C1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1", "score": -1.1668230295181274, "best_so_far": -0.0064347474835813046}
+{"call": 4855, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2390083074569702, "best_so_far": -0.0064347474835813046}
+{"call": 4856, "smiles": "O=C(Cc1ccccc1[O-])Nc1ccc(N2CCOCC2)cc1", "score": -1.447762131690979, "best_so_far": -0.0064347474835813046}
+{"call": 4857, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@@H]1c1ccc(O)cc1", "score": -1.0319108963012695, "best_so_far": -0.0064347474835813046}
+{"call": 4858, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(O)cc2)CC1", "score": -1.5361368656158447, "best_so_far": -0.0064347474835813046}
+{"call": 4859, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.8346011638641357, "best_so_far": -0.0064347474835813046}
+{"call": 4860, "smiles": "CC[C@](C)(O)C[NH+]1CCC(NC(=O)N2CCCCC2)CC1", "score": -1.557776927947998, "best_so_far": -0.0064347474835813046}
+{"call": 4861, "smiles": "Cc1cnccc1NC(=O)N1CCC(c2ccc(O)cc2)CC1", "score": -1.0590770244598389, "best_so_far": -0.0064347474835813046}
+{"call": 4862, "smiles": "Cc1ccc(C[NH+]2CCCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.4553133249282837, "best_so_far": -0.0064347474835813046}
+{"call": 4863, "smiles": "CC1(O)CN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.5511530637741089, "best_so_far": -0.0064347474835813046}
+{"call": 4864, "smiles": "C[C@H]1CN(C(=O)Nc2ccc(C(=O)[O-])cc2)CC[NH+]1C", "score": -1.1942461729049683, "best_so_far": -0.0064347474835813046}
+{"call": 4865, "smiles": "O=C(N[C@@H]1CCSC1)c1ccc(-c2nc3ccccc3[nH]2)cc1", "score": -0.901769757270813, "best_so_far": -0.0064347474835813046}
+{"call": 4866, "smiles": "CN1CCN(C(=O)c2ccc(OCC(F)(F)F)cc2)CC1", "score": -1.118059515953064, "best_so_far": -0.0064347474835813046}
+{"call": 4867, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(C)cc3)CC2)cc1", "score": -1.1214523315429688, "best_so_far": -0.0064347474835813046}
+{"call": 4868, "smiles": "O=C([C@H]1CCCC2(CCCCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9136666059494019, "best_so_far": -0.0064347474835813046}
+{"call": 4869, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9793245196342468, "best_so_far": -0.0064347474835813046}
+{"call": 4870, "smiles": "O=C(C1CCC(N2CCOCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8409422039985657, "best_so_far": -0.0064347474835813046}
+{"call": 4871, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "score": -0.697533130645752, "best_so_far": -0.0064347474835813046}
+{"call": 4872, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.940708339214325, "best_so_far": -0.0064347474835813046}
+{"call": 4873, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Br)cc3)on2)no1", "score": -1.0856958627700806, "best_so_far": -0.0064347474835813046}
+{"call": 4874, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.8283199667930603, "best_so_far": -0.0064347474835813046}
+{"call": 4875, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(O)cc1", "score": -1.614297866821289, "best_so_far": -0.0064347474835813046}
+{"call": 4876, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0075024366378784, "best_so_far": -0.0064347474835813046}
+{"call": 4877, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC(O)(C2CCCC2)C1", "score": -1.3580350875854492, "best_so_far": -0.0064347474835813046}
+{"call": 4878, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.136479139328003, "best_so_far": -0.0064347474835813046}
+{"call": 4879, "smiles": "CC(C)[C@@H](O)C(=O)N[C@@H]1CCCC[NH+]1Cc1ccccc1", "score": -1.5568948984146118, "best_so_far": -0.0064347474835813046}
+{"call": 4880, "smiles": "Cc1ccc(CNc2ccc(N3CCCCC3)cc2)cc1Cl", "score": -1.1815896034240723, "best_so_far": -0.0064347474835813046}
+{"call": 4881, "smiles": "CC(C)[C@@H](C(=O)NCc1ccc(Cl)cn1)[NH+]1CCCCC1", "score": -1.0493332147598267, "best_so_far": -0.0064347474835813046}
+{"call": 4882, "smiles": "Fc1ccc(N2CCC[C@H]([NH2+]Cc3ccc(Cl)cc3)C2)cc1", "score": -1.1973525285720825, "best_so_far": -0.0064347474835813046}
+{"call": 4883, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0672763586044312, "best_so_far": -0.0064347474835813046}
+{"call": 4884, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0745831727981567, "best_so_far": -0.0064347474835813046}
+{"call": 4885, "smiles": "O=C(Nc1ccc(N2CCCCCCC2=O)cc1)c1ccccc1", "score": -1.3330696821212769, "best_so_far": -0.0064347474835813046}
+{"call": 4886, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3Cl)C2)cc1", "score": -1.067742943763733, "best_so_far": -0.0064347474835813046}
+{"call": 4887, "smiles": "CC1(C)CC[C@H]1C(=O)N[C@H]1CCC[C@H]1c1ccc(F)cc1", "score": -0.98717200756073, "best_so_far": -0.0064347474835813046}
+{"call": 4888, "smiles": "C[C@@H]1CCC[C@@H](C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)C1", "score": -1.249375820159912, "best_so_far": -0.0064347474835813046}
+{"call": 4889, "smiles": "O=C1NCCCN1C(=O)N[C@H]1CCC[C@H]1c1ccc(Br)cc1", "score": -0.9847570061683655, "best_so_far": -0.0064347474835813046}
+{"call": 4890, "smiles": "CC(C)(C)CNC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1589698791503906, "best_so_far": -0.0064347474835813046}
+{"call": 4891, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)[C@@H]1CCC[NH+]1C1CCCCC1", "score": -1.154617428779602, "best_so_far": -0.0064347474835813046}
+{"call": 4892, "smiles": "O=C(Nc1ccc2cn[nH]c2c1)[C@@H]1CCC[C@@H]1c1ccccc1", "score": -1.047526240348816, "best_so_far": -0.0064347474835813046}
+{"call": 4893, "smiles": "Cc1csc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "score": -0.9227223992347717, "best_so_far": -0.0064347474835813046}
+{"call": 4894, "smiles": "Cc1cc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.2003270387649536, "best_so_far": -0.0064347474835813046}
+{"call": 4895, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.05500328540802, "best_so_far": -0.0064347474835813046}
+{"call": 4896, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9726506471633911, "best_so_far": -0.0064347474835813046}
+{"call": 4897, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.891468346118927, "best_so_far": -0.0064347474835813046}
+{"call": 4898, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCC(c2ccccc2F)CC1", "score": -0.7959487438201904, "best_so_far": -0.0064347474835813046}
+{"call": 4899, "smiles": "O=C([C@H]1CCCC2(CCOCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.983440637588501, "best_so_far": -0.0064347474835813046}
+{"call": 4900, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9158064126968384, "best_so_far": -0.0064347474835813046}
+{"call": 4901, "smiles": "Cc1ccc(CN2CCN(C(=O)[C@H]3CCCC[NH+]3C)CC2)cc1", "score": -1.1059154272079468, "best_so_far": -0.0064347474835813046}
+{"call": 4902, "smiles": "CN1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.903973400592804, "best_so_far": -0.0064347474835813046}
+{"call": 4903, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.1022801399230957, "best_so_far": -0.0064347474835813046}
+{"call": 4904, "smiles": "O=C(Nc1ccc(I)cc1O)c1ccc(-c2ccccc2)cc1", "score": -1.116451621055603, "best_so_far": -0.0064347474835813046}
+{"call": 4905, "smiles": "O=C(Nc1cc(Cl)ccc1F)c1ccc(-c2ccccc2)cc1", "score": -0.967046320438385, "best_so_far": -0.0064347474835813046}
+{"call": 4906, "smiles": "O=C(Nc1ccc2nc[nH]c2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.843010425567627, "best_so_far": -0.0064347474835813046}
+{"call": 4907, "smiles": "CC[NH+]1CCN(C(=O)[C@@H]2CCCN(c3ccc(Cl)cc3)C2)CC1", "score": -0.9043511748313904, "best_so_far": -0.0064347474835813046}
+{"call": 4908, "smiles": "O=C([C@H]1CCCC2(CCOCC2)C1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9574316740036011, "best_so_far": -0.0064347474835813046}
+{"call": 4909, "smiles": "O=C(C1CCCC2(CCCCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9128283858299255, "best_so_far": -0.0064347474835813046}
+{"call": 4910, "smiles": "O=C(c1ccc(F)cc1)N1CCC([NH+]2CCCC3(CCCCC3)C2)CC1", "score": -0.9507051110267639, "best_so_far": -0.0064347474835813046}
+{"call": 4911, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8346207737922668, "best_so_far": -0.0064347474835813046}
+{"call": 4912, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cn1", "score": -0.9742017984390259, "best_so_far": -0.0064347474835813046}
+{"call": 4913, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.7352055311203003, "best_so_far": -0.0064347474835813046}
+{"call": 4914, "smiles": "C[C@@H]1CC[C@H](C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)C1", "score": -1.03040611743927, "best_so_far": -0.0064347474835813046}
+{"call": 4915, "smiles": "Nc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1", "score": -1.2092961072921753, "best_so_far": -0.0064347474835813046}
+{"call": 4916, "smiles": "O=C(N[C@H]1CC=CCC1)N1CCN(c2cccc(Cl)c2)CC1", "score": -1.3212413787841797, "best_so_far": -0.0064347474835813046}
+{"call": 4917, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1", "score": -1.2613908052444458, "best_so_far": -0.0064347474835813046}
+{"call": 4918, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1", "score": -0.9056766033172607, "best_so_far": -0.0064347474835813046}
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+{"call": 4920, "smiles": "Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccn(C)n2)cc1", "score": -1.135603427886963, "best_so_far": -0.0064347474835813046}
+{"call": 4921, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)cn1", "score": -1.0925551652908325, "best_so_far": -0.0064347474835813046}
+{"call": 4922, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "score": -0.6689164638519287, "best_so_far": -0.0064347474835813046}
+{"call": 4923, "smiles": "C[C@H]1C[C@H](NC(=O)N2CCC(c3ccccc3F)CC2)CCO1", "score": -1.0693296194076538, "best_so_far": -0.0064347474835813046}
+{"call": 4924, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3F)CC2)nc1", "score": -0.9052702188491821, "best_so_far": -0.0064347474835813046}
+{"call": 4925, "smiles": "O=C(Nc1cccc(F)c1)N1CCC(c2ccccc2F)CC1", "score": -1.0806764364242554, "best_so_far": -0.0064347474835813046}
+{"call": 4926, "smiles": "[NH3+]c1ccc(NC(=O)N2CCC(c3ccccc3F)CC2)cc1", "score": -1.0444618463516235, "best_so_far": -0.0064347474835813046}
+{"call": 4927, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.964924156665802, "best_so_far": -0.0064347474835813046}
+{"call": 4928, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8751435279846191, "best_so_far": -0.0064347474835813046}
+{"call": 4929, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Br)CC2)cc1", "score": -0.9413681626319885, "best_so_far": -0.0064347474835813046}
+{"call": 4930, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9110875129699707, "best_so_far": -0.0064347474835813046}
+{"call": 4931, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "score": -1.0755834579467773, "best_so_far": -0.0064347474835813046}
+{"call": 4932, "smiles": "O=C(Nc1cccc2ocnc12)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8626685738563538, "best_so_far": -0.0064347474835813046}
+{"call": 4933, "smiles": "O=C(Nc1cccc2nc[nH]c12)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7958223223686218, "best_so_far": -0.0064347474835813046}
+{"call": 4934, "smiles": "O=C(Nc1cccc2c1OCO2)c1ccc(-c2nn[n-]n2)cc1", "score": -0.93289715051651, "best_so_far": -0.0064347474835813046}
+{"call": 4935, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccc(Cl)cc3)CC2)nc1", "score": -0.8850271105766296, "best_so_far": -0.0064347474835813046}
+{"call": 4936, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0277683734893799, "best_so_far": -0.0064347474835813046}
+{"call": 4937, "smiles": "Cc1cccnc1NC(=O)N1CCC(c2ccc(O)cc2)CC1", "score": -1.0161490440368652, "best_so_far": -0.0064347474835813046}
+{"call": 4938, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.9000117182731628, "best_so_far": -0.0064347474835813046}
+{"call": 4939, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0227677822113037, "best_so_far": -0.0064347474835813046}
+{"call": 4940, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0952889919281006, "best_so_far": -0.0064347474835813046}
+{"call": 4941, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9972416758537292, "best_so_far": -0.0064347474835813046}
+{"call": 4942, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9628588557243347, "best_so_far": -0.0064347474835813046}
+{"call": 4943, "smiles": "CCN1CCN(C(=O)[C@@H]2CCCN(c3ccc(F)cc3)C2)CC1", "score": -0.9198404550552368, "best_so_far": -0.0064347474835813046}
+{"call": 4944, "smiles": "CC[NH+]1CCN(C(=O)N2CCC(c3ccc(F)cc3)CC2)CC1", "score": -0.9943253397941589, "best_so_far": -0.0064347474835813046}
+{"call": 4945, "smiles": "CC[NH+]1CCN(C(=O)[C@H]2CCCN(c3ccc(Cl)cc3)C2)CC1", "score": -0.8837330341339111, "best_so_far": -0.0064347474835813046}
+{"call": 4946, "smiles": "CC[NH+]1CCN(C(=O)[C@H]2CCCN(c3ccc(F)cc3)C2)CC1", "score": -1.043025255203247, "best_so_far": -0.0064347474835813046}
+{"call": 4947, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3cccc(I)c3)CC2)CC1", "score": -0.9358126521110535, "best_so_far": -0.0064347474835813046}
+{"call": 4948, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3cccc(F)c3)CC2)CC1", "score": -0.9950181245803833, "best_so_far": -0.0064347474835813046}
+{"call": 4949, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3cccc(Br)c3)CC2)CC1", "score": -0.9131506085395813, "best_so_far": -0.0064347474835813046}
+{"call": 4950, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3cccc(C)c3)CC2)CC1", "score": -1.0884171724319458, "best_so_far": -0.0064347474835813046}
+{"call": 4951, "smiles": "CNc1ccc(C#N)cc1", "score": -1.941494107246399, "best_so_far": -0.0064347474835813046}
+{"call": 4952, "smiles": "C[C@@H]1CN(C(N)=O)C[C@H](C)O1", "score": -1.8454855680465698, "best_so_far": -0.0064347474835813046}
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+{"call": 5210, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.9554983377456665, "best_so_far": -0.0064347474835813046}
+{"call": 5211, "smiles": "CC(C)CC(=O)Nc1ccc(Nc2ccc(Br)cc2)cc1", "score": -1.4508711099624634, "best_so_far": -0.0064347474835813046}
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+{"call": 5219, "smiles": "Cc1cc([C@@H](C)C(=O)NC[C@H]2CCCC[C@@H]2O)ccc1Br", "score": -1.0226073265075684, "best_so_far": -0.0064347474835813046}
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+{"call": 5282, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1cc(C2CCCCC2)[nH]n1", "score": -0.9210514426231384, "best_so_far": -0.0064347474835813046}
+{"call": 5283, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975740075111389, "best_so_far": -0.0064347474835813046}
+{"call": 5284, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CCCC[C@H]1[NH3+]", "score": -0.6582916378974915, "best_so_far": -0.0064347474835813046}
+{"call": 5285, "smiles": "Cc1nc(-c2ccc(F)cc2)sc1C(=O)NC1CCCCCC1", "score": -0.7599005699157715, "best_so_far": -0.0064347474835813046}
+{"call": 5286, "smiles": "Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCC[C@@H]1F", "score": -0.4209175407886505, "best_so_far": -0.0064347474835813046}
+{"call": 5287, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9173812866210938, "best_so_far": -0.0064347474835813046}
+{"call": 5288, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.845208466053009, "best_so_far": -0.0064347474835813046}
+{"call": 5289, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0039042234420776, "best_so_far": -0.0064347474835813046}
+{"call": 5290, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9720312356948853, "best_so_far": -0.0064347474835813046}
+{"call": 5291, "smiles": "Cc1ccc(NC(=O)CC(C#N)CC2CCCCO2)c(Cl)c1", "score": -1.176369309425354, "best_so_far": -0.0064347474835813046}
+{"call": 5292, "smiles": "O=C(CC(O)OCC1CCCCO1)Nc1ccc(Cl)cc1", "score": -1.5510036945343018, "best_so_far": -0.0064347474835813046}
+{"call": 5293, "smiles": "Cc1ccc(NC(=O)CCN(C=O)CC2CCCCC2)cc1", "score": -1.5552858114242554, "best_so_far": -0.0064347474835813046}
+{"call": 5294, "smiles": "Fc1ccc(NC2CC[NH+](C[C@@H]3CCCCO3)CC2)cc1Br", "score": -1.10867178440094, "best_so_far": -0.0064347474835813046}
+{"call": 5295, "smiles": "C[C@@H]1CCCC[NH+]1[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1", "score": -0.9344093203544617, "best_so_far": -0.0064347474835813046}
+{"call": 5296, "smiles": "C[C@@H]1CCCC[C@H]1[NH+]1CCC[C@@H](C(=O)Nc2ccc(F)cc2)C1", "score": -0.9661468863487244, "best_so_far": -0.0064347474835813046}
+{"call": 5297, "smiles": "C[C@H]1CCCC[NH+]1[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1", "score": -1.0237030982971191, "best_so_far": -0.0064347474835813046}
+{"call": 5298, "smiles": "C[C@@H]1CCCC[NH+]1[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1", "score": -1.0021893978118896, "best_so_far": -0.0064347474835813046}
+{"call": 5299, "smiles": "O=C(c1ccn(C2CCCCC2)n1)N1CCCC(N=C(O)C2CC2)C1", "score": -0.8107874989509583, "best_so_far": -0.0064347474835813046}
+{"call": 5300, "smiles": "O=C(c1cnn(C2CCCCC2)c1)N1CCCC(N=C(O)C2CC2)C1", "score": -0.9289999604225159, "best_so_far": -0.0064347474835813046}
+{"call": 5301, "smiles": "O=C(c1csc(C2CCCCC2)n1)N1CCCC1C1CCCC1", "score": -0.8226990699768066, "best_so_far": -0.0064347474835813046}
+{"call": 5302, "smiles": "NS(=O)(=O)C1CCCN(C(=O)c2cnn(C3CCCCC3)c2)CC1", "score": -0.9996321201324463, "best_so_far": -0.0064347474835813046}
+{"call": 5303, "smiles": "Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H]1CCCC[C@H]1O", "score": -0.5805135369300842, "best_so_far": -0.0064347474835813046}
+{"call": 5304, "smiles": "Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCC[C@@H]1[NH3+]", "score": -0.48234689235687256, "best_so_far": -0.0064347474835813046}
+{"call": 5305, "smiles": "Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H]1CCCC[C@H]1F", "score": -0.4291099011898041, "best_so_far": -0.0064347474835813046}
+{"call": 5306, "smiles": "Cc1nc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)c(C)[nH]1", "score": -0.6533845067024231, "best_so_far": -0.0064347474835813046}
+{"call": 5307, "smiles": "Nc1cc(Cl)c(Cl)cc1NCc1ccc(N2CCCC2)nc1", "score": -0.625134289264679, "best_so_far": -0.0064347474835813046}
+{"call": 5308, "smiles": "Cc1cc(Cl)c(NCc2ccc(N3CCCC3)nc2)cc1F", "score": -0.700652003288269, "best_so_far": -0.0064347474835813046}
+{"call": 5309, "smiles": "Fc1cc(F)c(F)c(NCc2ccc(N3CCCC3)nc2)c1", "score": -0.6559589505195618, "best_so_far": -0.0064347474835813046}
+{"call": 5310, "smiles": "Fc1cc(F)c(NCc2ccc(N3CCCC3)cc2)cc1F", "score": -0.7242349982261658, "best_so_far": -0.0064347474835813046}
+{"call": 5311, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N[C@@H]1CCCC[C@H]1C", "score": -0.525058925151825, "best_so_far": -0.0064347474835813046}
+{"call": 5312, "smiles": "Cc1c(C(=O)N[C@H]2CCCC[C@H]2[NH3+])cnn1-c1ccc(F)cc1", "score": -0.5966780185699463, "best_so_far": -0.0064347474835813046}
+{"call": 5313, "smiles": "Cc1c(C(=O)N[C@H]2CCCC[C@H]2[NH3+])cnn1-c1ccc(Cl)cc1", "score": -0.6120637059211731, "best_so_far": -0.0064347474835813046}
+{"call": 5314, "smiles": "Cc1nn(C)cc1C(=O)NC1CC(c2ccc(O)cc2)C1", "score": -0.9779905080795288, "best_so_far": -0.0064347474835813046}
+{"call": 5315, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5356437563896179, "best_so_far": -0.0064347474835813046}
+{"call": 5316, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8269824385643005, "best_so_far": -0.0064347474835813046}
+{"call": 5317, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6529504060745239, "best_so_far": -0.0064347474835813046}
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+{"call": 5319, "smiles": "Cc1ccc(-c2nc(C)c(C(=O)N[C@@H]3CC[NH2+]C[C@@H]3C)s2)cc1", "score": -0.609279215335846, "best_so_far": -0.0064347474835813046}
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+{"call": 5321, "smiles": "Cc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@H]1CCC[C@@H](F)C1", "score": -0.5288000106811523, "best_so_far": -0.0064347474835813046}
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+{"call": 5327, "smiles": "Cc1ccc(CNc2nc(C3CCCC3)nc(C)c2Br)cc1", "score": -0.5828837752342224, "best_so_far": -0.0064347474835813046}
+{"call": 5328, "smiles": "Cc1c(O)nc(C2CCCC2)nc1NCc1ccc(Br)cc1", "score": -0.6200804114341736, "best_so_far": -0.0064347474835813046}
+{"call": 5329, "smiles": "Oc1nc(C2CCCC2)nc(NCc2ccc(Br)cc2)c1Cl", "score": -0.5382238030433655, "best_so_far": -0.0064347474835813046}
+{"call": 5330, "smiles": "Nc1c(O)nc(C2CCCC2)nc1NCc1ccc(F)cc1", "score": -0.7209029793739319, "best_so_far": -0.0064347474835813046}
+{"call": 5331, "smiles": "O=C1CC[C@]2(CCCCN(C(=O)c3ccn(C4CCCCC4)n3)C2)C1", "score": -1.1140356063842773, "best_so_far": -0.0064347474835813046}
+{"call": 5332, "smiles": "CN1CCCC(C2CCCN(C(=O)c3ccn(C4CCCCC4)n3)C2)C1", "score": -0.72677081823349, "best_so_far": -0.0064347474835813046}
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+{"call": 5336, "smiles": "O=C(NC1CCCCCC1)c1ccc(-c2ccc(F)cc2)nc1", "score": -1.2057363986968994, "best_so_far": -0.0064347474835813046}
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+{"call": 5364, "smiles": "O=C(COc1ccc(Br)cc1)N1CC[C@@H](c2ncc[nH]2)C1", "score": -1.359983205795288, "best_so_far": -0.0064347474835813046}
+{"call": 5365, "smiles": "Cc1cc(CNC(=O)N2CC[NH+]3CCC[C@@H]3C2)ccc1Br", "score": -0.875383734703064, "best_so_far": -0.0064347474835813046}
+{"call": 5366, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0497344732284546, "best_so_far": -0.0064347474835813046}
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+{"call": 5373, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2cn[nH]c2c1", "score": -1.052301287651062, "best_so_far": -0.0064347474835813046}
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+{"call": 5375, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC[C@H](c2ccccc2)C1", "score": -0.9429588913917542, "best_so_far": -0.0064347474835813046}
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+{"call": 5377, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21", "score": -0.6421438455581665, "best_so_far": -0.0064347474835813046}
+{"call": 5378, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.1393401622772217, "best_so_far": -0.0064347474835813046}
+{"call": 5379, "smiles": "CC(C)(C)OC(=O)N1CCNC(=O)[C@@H]1c1ccccc1", "score": -1.5688724517822266, "best_so_far": -0.0064347474835813046}
+{"call": 5380, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ncc(N)cc2Cl)cc1", "score": -0.7766543626785278, "best_so_far": -0.0064347474835813046}
+{"call": 5381, "smiles": "C[C@@H]1CN(c2ccccc2)CC[NH+]1CC(=O)OC(C)(C)C", "score": -1.5257322788238525, "best_so_far": -0.0064347474835813046}
+{"call": 5382, "smiles": "CC(C)(C)c1ccc(CCC(=O)Nc2ccccc2)cc1", "score": -1.5450032949447632, "best_so_far": -0.0064347474835813046}
+{"call": 5383, "smiles": "O=C(NCc1ccccc1)N[C@@H]1CCC[C@@H](F)C1", "score": -1.634821891784668, "best_so_far": -0.0064347474835813046}
+{"call": 5384, "smiles": "Cc1nc2cc(C(=O)NCc3cccc(F)c3)ccc2[nH]1", "score": -0.9510120749473572, "best_so_far": -0.0064347474835813046}
+{"call": 5385, "smiles": "O=S(=O)(Nc1ccccc1)c1cc(Cl)nn1CC1CC1", "score": -1.3518177270889282, "best_so_far": -0.0064347474835813046}
+{"call": 5386, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)c1", "score": -1.0182275772094727, "best_so_far": -0.0064347474835813046}
+{"call": 5387, "smiles": "Cn1cc(NC(=O)c2cn[nH]c2-c2ccc(F)cc2)cn1", "score": -0.9871585965156555, "best_so_far": -0.0064347474835813046}
+{"call": 5388, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1O", "score": -1.0870362520217896, "best_so_far": -0.0064347474835813046}
+{"call": 5389, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0075805187225342, "best_so_far": -0.0064347474835813046}
+{"call": 5390, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.0269503593444824, "best_so_far": -0.0064347474835813046}
+{"call": 5391, "smiles": "Cc1cc(NC(=O)[C@@H]2CCCO2)n(-c2ccc(Cl)cc2)n1", "score": -1.0367244482040405, "best_so_far": -0.0064347474835813046}
+{"call": 5392, "smiles": "O=C(c1ccccc1)N1CC[NH+](CCc2ccc(Br)cc2)CC1", "score": -1.2572437524795532, "best_so_far": -0.0064347474835813046}
+{"call": 5393, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(C2CCCCC2)cc1", "score": -0.9036737084388733, "best_so_far": -0.0064347474835813046}
+{"call": 5394, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5270811915397644, "best_so_far": -0.0064347474835813046}
+{"call": 5395, "smiles": "Cc1cc(O)ccc1C[NH+]1CCN(C(=O)c2ccccc2)CC1", "score": -1.1970365047454834, "best_so_far": -0.0064347474835813046}
+{"call": 5396, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1387025117874146, "best_so_far": -0.0064347474835813046}
+{"call": 5397, "smiles": "O=C(c1n[nH]c2c1CCC2)N1CCN(Cc2ccccc2)CC1", "score": -0.9310452938079834, "best_so_far": -0.0064347474835813046}
+{"call": 5398, "smiles": "O=C(c1cc(F)ccc1O)N1CCC(Oc2ccccc2)CC1", "score": -1.1853114366531372, "best_so_far": -0.0064347474835813046}
+{"call": 5399, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", "score": -1.253533124923706, "best_so_far": -0.0064347474835813046}
+{"call": 5400, "smiles": "CCc1cccnc1N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.0219769477844238, "best_so_far": -0.0064347474835813046}
+{"call": 5401, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273523926734924, "best_so_far": -0.0064347474835813046}
+{"call": 5402, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0191386938095093, "best_so_far": -0.0064347474835813046}
+{"call": 5403, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)nc2ccccc12", "score": -0.42988321185112, "best_so_far": -0.0064347474835813046}
+{"call": 5404, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.45764392614364624, "best_so_far": -0.0064347474835813046}
+{"call": 5405, "smiles": "O=C(c1c(F)cc(Cl)cc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.37550088763237, "best_so_far": -0.0064347474835813046}
+{"call": 5406, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(C)c(O)c(C)c3)CC2)c1", "score": -0.7110347151756287, "best_so_far": -0.0064347474835813046}
+{"call": 5407, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)s3)s2)cc1", "score": -0.7618797421455383, "best_so_far": -0.0064347474835813046}
+{"call": 5408, "smiles": "Cc1ccc(-c2cc(C(=O)Nc3cccc(F)c3)n[nH]2)s1", "score": -1.0131009817123413, "best_so_far": -0.0064347474835813046}
+{"call": 5409, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)s2)C1)c1ccc(Cl)cc1", "score": -0.8309251070022583, "best_so_far": -0.0064347474835813046}
+{"call": 5410, "smiles": "Cc1ccc(-n2nccc2NC(=O)c2ccc(Br)cc2)s1", "score": -0.8974336385726929, "best_so_far": -0.0064347474835813046}
+{"call": 5411, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(C(C)(C)C)cc1", "score": -1.0190507173538208, "best_so_far": -0.0064347474835813046}
+{"call": 5412, "smiles": "CC(C)(C)c1ccc(C(=O)N2CCCC(S(C)(=O)=O)C2)cc1", "score": -1.111491322517395, "best_so_far": -0.0064347474835813046}
+{"call": 5413, "smiles": "C[NH+]1CCC(C)(NC(=O)c2ccc(C(C)(C)C)cc2)CC1", "score": -1.2895586490631104, "best_so_far": -0.0064347474835813046}
+{"call": 5414, "smiles": "CC(C)(C)c1ccc(C(=O)N2CCC[C@H](S(C)(=O)=O)C2)cc1", "score": -1.1092406511306763, "best_so_far": -0.0064347474835813046}
+{"call": 5415, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)no1", "score": -1.3040251731872559, "best_so_far": -0.0064347474835813046}
+{"call": 5416, "smiles": "Cc1nc(NC(=O)c2coc(-c3ccccc3)n2)sc1C", "score": -0.9098331332206726, "best_so_far": -0.0064347474835813046}
+{"call": 5417, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.1652685403823853, "best_so_far": -0.0064347474835813046}
+{"call": 5418, "smiles": "Cc1csc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)c1", "score": -0.9727995991706848, "best_so_far": -0.0064347474835813046}
+{"call": 5419, "smiles": "CN1CCN(c2ccc(C(=O)NC3CCCCCC3)cc2)CC1", "score": -1.2808468341827393, "best_so_far": -0.0064347474835813046}
+{"call": 5420, "smiles": "Cc1ccc(C(=O)Nc2ccc(C3CCCCC3)cc2)c(C)c1", "score": -1.085524082183838, "best_so_far": -0.0064347474835813046}
+{"call": 5421, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1cc(O)ccc1O", "score": -1.1526718139648438, "best_so_far": -0.0064347474835813046}
+{"call": 5422, "smiles": "Cc1ccc(C(=O)Nc2ccc(C3CCOCC3)cc2)c(C)c1", "score": -1.166669487953186, "best_so_far": -0.0064347474835813046}
+{"call": 5423, "smiles": "O=C1C[C@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)CCN1", "score": -1.3969640731811523, "best_so_far": -0.0064347474835813046}
+{"call": 5424, "smiles": "C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)[NH+]1CCCCC1", "score": -1.3918167352676392, "best_so_far": -0.0064347474835813046}
+{"call": 5425, "smiles": "O=C(C1CC12CCC2)N1CCN(Cc2ccccc2)CC1", "score": -1.4856196641921997, "best_so_far": -0.0064347474835813046}
+{"call": 5426, "smiles": "C[NH+]1CCC(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1", "score": -1.470507264137268, "best_so_far": -0.0064347474835813046}
+{"call": 5427, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0488197803497314, "best_so_far": -0.0064347474835813046}
+{"call": 5428, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3)C2)c(C)c1", "score": -1.2307932376861572, "best_so_far": -0.0064347474835813046}
+{"call": 5429, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)C2)c(C)c1", "score": -1.1138249635696411, "best_so_far": -0.0064347474835813046}
+{"call": 5430, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.9660184383392334, "best_so_far": -0.0064347474835813046}
+{"call": 5431, "smiles": "Cc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3)CC2)c(F)c1", "score": -0.535362184047699, "best_so_far": -0.0064347474835813046}
+{"call": 5432, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.2800545394420624, "best_so_far": -0.0064347474835813046}
+{"call": 5433, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(O)c4)CC3)ccc2n1", "score": -0.6418020129203796, "best_so_far": -0.0064347474835813046}
+{"call": 5434, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2n1", "score": -0.5279716849327087, "best_so_far": -0.0064347474835813046}
+{"call": 5435, "smiles": "Nc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)nc2ccccc12", "score": -0.37146857380867004, "best_so_far": -0.0064347474835813046}
+{"call": 5436, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2cccc(F)c2)CC1", "score": -0.3390808403491974, "best_so_far": -0.0064347474835813046}
+{"call": 5437, "smiles": "O=C(c1cc(Cl)c2ccccc2n1)N1CCC(c2cccc(F)c2)CC1", "score": -0.2706063687801361, "best_so_far": -0.0064347474835813046}
+{"call": 5438, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2cccc(F)c2)CC1", "score": -0.33809977769851685, "best_so_far": -0.0064347474835813046}
+{"call": 5439, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(O)c3)CC2)c2ccccc2n1", "score": -0.5729726552963257, "best_so_far": -0.0064347474835813046}
+{"call": 5440, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)c1", "score": -0.7143593430519104, "best_so_far": -0.0064347474835813046}
+{"call": 5441, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(N)c3)CC2)c2ccccc2n1", "score": -0.5796148777008057, "best_so_far": -0.0064347474835813046}
+{"call": 5442, "smiles": "O=C(c1cccc2nc(O)ccc12)N1CCN(c2cccc(Br)c2)CC1", "score": -0.4740676283836365, "best_so_far": -0.0064347474835813046}
+{"call": 5443, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5271831750869751, "best_so_far": -0.0064347474835813046}
+{"call": 5444, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.6542600989341736, "best_so_far": -0.0064347474835813046}
+{"call": 5445, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4736875891685486, "best_so_far": -0.0064347474835813046}
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+{"call": 5447, "smiles": "[NH3+]c1cccc(N2CCN(C(=O)c3ccc4ccc(F)cc4c3)CC2)c1", "score": -0.6507558226585388, "best_so_far": -0.0064347474835813046}
+{"call": 5448, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.4922773241996765, "best_so_far": -0.0064347474835813046}
+{"call": 5449, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc12", "score": -0.5627687573432922, "best_so_far": -0.0064347474835813046}
+{"call": 5450, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4405163526535034, "best_so_far": -0.0064347474835813046}
+{"call": 5451, "smiles": "O=C(Nc1nc(-c2ccc(Cl)s2)ns1)c1ccc(Cl)cc1", "score": -0.5708330273628235, "best_so_far": -0.0064347474835813046}
+{"call": 5452, "smiles": "O=C(Nc1nc(-c2ccc(Cl)s2)ns1)c1cccc(F)c1", "score": -0.624405562877655, "best_so_far": -0.0064347474835813046}
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+{"call": 5454, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)s3)s2)cn1", "score": -0.587060272693634, "best_so_far": -0.0064347474835813046}
+{"call": 5455, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)s2)C1)c1ccc(Cl)cn1", "score": -0.7341083288192749, "best_so_far": -0.0064347474835813046}
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+{"call": 5458, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)s2)C1)c1ccc(F)cc1", "score": -0.9948073625564575, "best_so_far": -0.0064347474835813046}
+{"call": 5459, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccc(Cl)s1)c1ccc(F)cc1", "score": -0.9369284510612488, "best_so_far": -0.0064347474835813046}
+{"call": 5460, "smiles": "Cc1ccc([C@@H]2OCC[C@@H]2NC(=O)c2ccc(O)cc2)s1", "score": -1.2205216884613037, "best_so_far": -0.0064347474835813046}
+{"call": 5461, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccc(Cl)s1)c1ccc(O)nc1", "score": -0.9759113192558289, "best_so_far": -0.0064347474835813046}
+{"call": 5462, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccc(Cl)s1)c1cccc(F)c1", "score": -0.8478177785873413, "best_so_far": -0.0064347474835813046}
+{"call": 5463, "smiles": "O=C(Nc1cccs1)C(=O)N1CCN(c2ccccc2)CC1", "score": -1.3857004642486572, "best_so_far": -0.0064347474835813046}
+{"call": 5464, "smiles": "Cc1ccc([C@@H]2OCC[C@H]2NC(=O)c2ccc(F)s2)cc1", "score": -1.0870773792266846, "best_so_far": -0.0064347474835813046}
+{"call": 5465, "smiles": "Cc1cc(CC(=O)N2CCN(c3cccc(F)c3)CC2)ccc1Cl", "score": -0.7174211740493774, "best_so_far": -0.0064347474835813046}
+{"call": 5466, "smiles": "CC(NCc1ccc2c(c1)OCCCO2)c1ccc(F)cc1", "score": -1.1801661252975464, "best_so_far": -0.0064347474835813046}
+{"call": 5467, "smiles": "O=C(NCc1ccc(O)cc1)NC1CCCCC1", "score": -1.6686557531356812, "best_so_far": -0.0064347474835813046}
+{"call": 5468, "smiles": "CN1CC[NH+](C[C@@H]2CCCC[NH+]2Cc2ccc(Cl)cc2)CC1", "score": -1.2809556722640991, "best_so_far": -0.0064347474835813046}
+{"call": 5469, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1cc2ccccc2o1", "score": -1.1800169944763184, "best_so_far": -0.0064347474835813046}
+{"call": 5470, "smiles": "COC(=O)c1ccc(C(=O)Nc2ccccc2)cc1", "score": -1.6630934476852417, "best_so_far": -0.0064347474835813046}
+{"call": 5471, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3ccccc3)C2=O)cc1", "score": -1.3472687005996704, "best_so_far": -0.0064347474835813046}
+{"call": 5472, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCCC2)C1)[C@@H]1CC[NH+]2CCC[C@@H]2C1", "score": -1.024261713027954, "best_so_far": -0.0064347474835813046}
+{"call": 5473, "smiles": "C[NH+]1CCC(CNC(=O)N2CCC3(CCCCC3)C2)CC1", "score": -1.5316869020462036, "best_so_far": -0.0064347474835813046}
+{"call": 5474, "smiles": "O=C(O)c1ccc(CN2CCCC(C(O)=Nc3ccccc3)C2)cc1", "score": -1.226112961769104, "best_so_far": -0.0064347474835813046}
+{"call": 5475, "smiles": "CC(C)CN1CC[NH+](Cc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.2020646333694458, "best_so_far": -0.0064347474835813046}
+{"call": 5476, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.1337898969650269, "best_so_far": -0.0064347474835813046}
+{"call": 5477, "smiles": "C[NH+]1CC[C@@]2(C1)C[NH+](Cc1ccc(-c3ccc(Cl)cc3)cc1)CCO2", "score": -1.156196117401123, "best_so_far": -0.0064347474835813046}
+{"call": 5478, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cn1", "score": -1.2471308708190918, "best_so_far": -0.0064347474835813046}
+{"call": 5479, "smiles": "O=C(c1ccc(F)cc1)N1CC[C@H](C(=O)N2CCOCC2)C1", "score": -1.1871460676193237, "best_so_far": -0.0064347474835813046}
+{"call": 5480, "smiles": "Cc1cccc(CN2CC[NH+](CC(=O)N3CCOCC3)CC2)c1", "score": -1.489527940750122, "best_so_far": -0.0064347474835813046}
+{"call": 5481, "smiles": "Fc1cccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1", "score": -1.2142528295516968, "best_so_far": -0.0064347474835813046}
+{"call": 5482, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(O)cc2)C1", "score": -1.4675922393798828, "best_so_far": -0.0064347474835813046}
+{"call": 5483, "smiles": "O=C(Cc1ccccc1)Nc1cccc(N2CCCC2=O)c1", "score": -1.4981459379196167, "best_so_far": -0.0064347474835813046}
+{"call": 5484, "smiles": "O=C1CCCN1C[C@@H]1CCCN(C(=O)Cc2ccccc2)C1", "score": -1.4772785902023315, "best_so_far": -0.0064347474835813046}
+{"call": 5485, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.4657493829727173, "best_so_far": -0.0064347474835813046}
+{"call": 5486, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -1.000828504562378, "best_so_far": -0.0064347474835813046}
+{"call": 5487, "smiles": "O=C(CCCc1ccc(Cl)cc1)NCc1ccc(Br)cc1", "score": -1.3474836349487305, "best_so_far": -0.0064347474835813046}
+{"call": 5488, "smiles": "C[C@@H]1CN(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.5026884078979492, "best_so_far": -0.0064347474835813046}
+{"call": 5489, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(F)c3)C2)cn1", "score": -1.0602149963378906, "best_so_far": -0.0064347474835813046}
+{"call": 5490, "smiles": "O=C(c1cccc(Br)c1)N1CCN(CCc2ccccc2)CC1", "score": -1.24321448802948, "best_so_far": -0.0064347474835813046}
+{"call": 5491, "smiles": "Cc1ccc(C(=O)N(C)Cc2ccc(F)cc2Cl)cc1Cl", "score": -0.5863088369369507, "best_so_far": -0.0064347474835813046}
+{"call": 5492, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.286352515220642, "best_so_far": -0.0064347474835813046}
+{"call": 5493, "smiles": "Nc1cccc(NC(=O)N2CCN(c3ccccc3F)CC2)c1", "score": -1.0164721012115479, "best_so_far": -0.0064347474835813046}
+{"call": 5494, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0793898105621338, "best_so_far": -0.0064347474835813046}
+{"call": 5495, "smiles": "Cc1cc(C(=O)N(C)Cc2ccc(F)cc2F)ccc1O", "score": -0.8569990396499634, "best_so_far": -0.0064347474835813046}
+{"call": 5496, "smiles": "CN(CCc1ccccc1)C(=O)c1ccc2[nH]c(=O)[nH]c2c1", "score": -1.2038486003875732, "best_so_far": -0.0064347474835813046}
+{"call": 5497, "smiles": "CN(Cc1ccc(Br)cc1)C(=O)c1ccc2c(c1)CCN2", "score": -0.9319468140602112, "best_so_far": -0.0064347474835813046}
+{"call": 5498, "smiles": "Cc1cc(C(=O)N(C)CC[NH+]2CCC[C@@H](C)C2)ccc1Br", "score": -0.9300481677055359, "best_so_far": -0.0064347474835813046}
+{"call": 5499, "smiles": "Cc1cccc(CN2CCN(C(=O)c3ccccc3F)CC2)c1", "score": -1.0954983234405518, "best_so_far": -0.0064347474835813046}
+{"call": 5500, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2cccc(Cl)c2)CC1", "score": -1.0079152584075928, "best_so_far": -0.0064347474835813046}
+{"call": 5501, "smiles": "O=C(c1cccc(O)c1)N1CCN(C(=O)C2CCCN2)CC1", "score": -1.1604974269866943, "best_so_far": -0.0064347474835813046}
+{"call": 5502, "smiles": "CC(=O)N1CCN(C(=O)COc2cccc(C)c2)CC1", "score": -1.5323997735977173, "best_so_far": -0.0064347474835813046}
+{"call": 5503, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.1895689964294434, "best_so_far": -0.0064347474835813046}
+{"call": 5504, "smiles": "OC(COc1ccc(C(F)(F)F)cc1)=NN=C(O)c1ccccc1Cl", "score": -0.8797534108161926, "best_so_far": -0.0064347474835813046}
+{"call": 5505, "smiles": "Cc1ccc([C@@H]2C[C@@H](NC(=O)c3ccncc3F)CCO2)cc1", "score": -1.0653274059295654, "best_so_far": -0.0064347474835813046}
+{"call": 5506, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CCCC[C@H]1F", "score": -0.5992956757545471, "best_so_far": -0.0064347474835813046}
+{"call": 5507, "smiles": "CC(C)C[NH+]1CCC(NC(=O)c2ccc(F)c(Br)c2)CC1", "score": -0.8236189484596252, "best_so_far": -0.0064347474835813046}
+{"call": 5508, "smiles": "CC1(C)CCC[C@H](NC(=O)N2CCC[C@H](c3ccccc3)C2)C1", "score": -1.271860957145691, "best_so_far": -0.0064347474835813046}
+{"call": 5509, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.109747052192688, "best_so_far": -0.0064347474835813046}
+{"call": 5510, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.988331139087677, "best_so_far": -0.0064347474835813046}
+{"call": 5511, "smiles": "O=C(NCCc1cccc(Cl)c1)c1ccc2c(c1)CCN2", "score": -1.0998070240020752, "best_so_far": -0.0064347474835813046}
+{"call": 5512, "smiles": "Cc1c(O)cccc1NC(=O)N1CCCC[C@H]1c1ccccc1", "score": -1.0589584112167358, "best_so_far": -0.0064347474835813046}
+{"call": 5513, "smiles": "Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(Br)cn2)C1", "score": -0.8184502720832825, "best_so_far": -0.0064347474835813046}
+{"call": 5514, "smiles": "C[C@H]1CCC[NH+](CCCNC(=O)c2ccc(F)c(Br)c2)C1", "score": -1.0016885995864868, "best_so_far": -0.0064347474835813046}
+{"call": 5515, "smiles": "Nc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0162941217422485, "best_so_far": -0.0064347474835813046}
+{"call": 5516, "smiles": "Cc1cc(I)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -0.9061816334724426, "best_so_far": -0.0064347474835813046}
+{"call": 5517, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.2115439176559448, "best_so_far": -0.0064347474835813046}
+{"call": 5518, "smiles": "C[NH+]1CCC[C@@H](C(=O)Nc2ccc(CC(=O)[O-])cc2)C1", "score": -1.514672040939331, "best_so_far": -0.0064347474835813046}
+{"call": 5519, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.062088131904602, "best_so_far": -0.0064347474835813046}
+{"call": 5520, "smiles": "Cc1nc(NC(=O)c2ccccc2)c(C)c(-c2ccccc2)n1", "score": -0.8338524103164673, "best_so_far": -0.0064347474835813046}
+{"call": 5521, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@@H]1c1ccccc1)c1ccc(O)cc1F", "score": -1.003737449645996, "best_so_far": -0.0064347474835813046}
+{"call": 5522, "smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)N1", "score": -1.3357973098754883, "best_so_far": -0.0064347474835813046}
+{"call": 5523, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2037733793258667, "best_so_far": -0.0064347474835813046}
+{"call": 5524, "smiles": "Cc1ccc(C[NH2+][C@H]2CCO[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.2898703813552856, "best_so_far": -0.0064347474835813046}
+{"call": 5525, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.0114881992340088, "best_so_far": -0.0064347474835813046}
+{"call": 5526, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)N1CCCCCC1", "score": -1.1885582208633423, "best_so_far": -0.0064347474835813046}
+{"call": 5527, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0820367336273193, "best_so_far": -0.0064347474835813046}
+{"call": 5528, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1C(=O)N[C@@H]1CCCC[C@H]1O", "score": -0.8352420926094055, "best_so_far": -0.0064347474835813046}
+{"call": 5529, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.0978634357452393, "best_so_far": -0.0064347474835813046}
+{"call": 5530, "smiles": "Cc1ccc(N2CCCC2=O)cc1", "score": -1.822182297706604, "best_so_far": -0.0064347474835813046}
+{"call": 5531, "smiles": "C[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)C1", "score": -0.9262099862098694, "best_so_far": -0.0064347474835813046}
+{"call": 5532, "smiles": "O=C(c1ccc(Cl)nc1)N1CCC(Oc2ccccc2Cl)CC1", "score": -0.8493712544441223, "best_so_far": -0.0064347474835813046}
+{"call": 5533, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCC(c3ccccc3Cl)CC2)C1", "score": -0.8953877687454224, "best_so_far": -0.0064347474835813046}
+{"call": 5534, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)[C@H]2CCC[NH+](C)C2)CC1", "score": -1.1331418752670288, "best_so_far": -0.0064347474835813046}
+{"call": 5535, "smiles": "CC(C)(C)C[NH+]1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -1.1246803998947144, "best_so_far": -0.0064347474835813046}
+{"call": 5536, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCC[C@H](CC(C)(C)O)C2)C1", "score": -1.4940741062164307, "best_so_far": -0.0064347474835813046}
+{"call": 5537, "smiles": "O=C1CCCC1C1CCN(C(=O)Nc2ccc(O)cc2)CC1", "score": -1.1860040426254272, "best_so_far": -0.0064347474835813046}
+{"call": 5538, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[NH+](C3CCC3)C2)nc1F", "score": -0.8728243708610535, "best_so_far": -0.0064347474835813046}
+{"call": 5539, "smiles": "O=C(NCC(O)=NCCc1ccccc1)c1cccc(Br)c1", "score": -1.435785174369812, "best_so_far": -0.0064347474835813046}
+{"call": 5540, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.1375912427902222, "best_so_far": -0.0064347474835813046}
+{"call": 5541, "smiles": "O=C(NC1CC(=O)N(c2ccccc2)C1)c1ccccc1Cl", "score": -1.0961439609527588, "best_so_far": -0.0064347474835813046}
+{"call": 5542, "smiles": "CN1CC[C@@H](NC(=O)c2cccc(-c3ccccc3)c2)C1=O", "score": -1.2025386095046997, "best_so_far": -0.0064347474835813046}
+{"call": 5543, "smiles": "CN(Cc1cccc(N)c1)C(=O)c1cc(F)c(F)cc1F", "score": -0.6758518815040588, "best_so_far": -0.0064347474835813046}
+{"call": 5544, "smiles": "CN(Cc1ccc(F)c(F)c1)C(=O)c1cccc(F)c1F", "score": -0.6753326058387756, "best_so_far": -0.0064347474835813046}
+{"call": 5545, "smiles": "CN(Cc1ccc(F)cc1F)C(=O)c1ccc(Br)c(Br)c1", "score": -0.5016825199127197, "best_so_far": -0.0064347474835813046}
+{"call": 5546, "smiles": "CN(Cc1ccc(F)cc1Cl)C(=O)c1ccc(N)c(F)c1", "score": -0.7132711410522461, "best_so_far": -0.0064347474835813046}
+{"call": 5547, "smiles": "OC(COc1ccc(C(F)(F)F)cc1)=Nc1cc(Cl)c(Cl)cc1Cl", "score": -0.3072755038738251, "best_so_far": -0.0064347474835813046}
+{"call": 5548, "smiles": "O=C(COc1ccc(C(F)(F)F)cc1)N1CCC[C@H](O)C1", "score": -1.2271029949188232, "best_so_far": -0.0064347474835813046}
+{"call": 5549, "smiles": "O=C(Oc1cc(Cl)ccc1Cl)c1ccc(C(F)(F)F)cc1", "score": -0.7866078019142151, "best_so_far": -0.0064347474835813046}
+{"call": 5550, "smiles": "CC1CCN(C(=O)COc2ccc(C(F)(F)F)cc2)CC1", "score": -1.2809650897979736, "best_so_far": -0.0064347474835813046}
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+{"call": 5552, "smiles": "CC1CCCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.2621384859085083, "best_so_far": -0.0064347474835813046}
+{"call": 5553, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0273115634918213, "best_so_far": -0.0064347474835813046}
+{"call": 5554, "smiles": "Cc1cc(C(=O)Nc2ccc(N3CCCC3)cc2)nn1C", "score": -1.0576471090316772, "best_so_far": -0.0064347474835813046}
+{"call": 5555, "smiles": "C[C@H]1CCC[NH+](CCN(C)C(=O)c2ccc(F)c(Cl)c2)C1", "score": -0.8330588340759277, "best_so_far": -0.0064347474835813046}
+{"call": 5556, "smiles": "Cc1ccc(C(=O)N(C)CC[NH+]2CCC(C)CC2)cc1F", "score": -1.0163800716400146, "best_so_far": -0.0064347474835813046}
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+{"call": 5558, "smiles": "CN(CCN1CCCCC1)C(=O)c1cc(O)c2ccccc2n1", "score": -1.0211251974105835, "best_so_far": -0.0064347474835813046}
+{"call": 5559, "smiles": "OC(COc1ccc(C(F)(F)F)cc1)=Nc1ccc2c(c1)OCO2", "score": -1.0510748624801636, "best_so_far": -0.0064347474835813046}
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+{"call": 5561, "smiles": "OC(COc1ccc(C(F)(F)F)cc1)=NCC(O)=Nc1ccccc1", "score": -1.2458182573318481, "best_so_far": -0.0064347474835813046}
+{"call": 5562, "smiles": "OC(COc1ccc(C(F)(F)F)cc1)=Nc1ccc2c(c1)OCO2", "score": -1.1563217639923096, "best_so_far": -0.0064347474835813046}
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+{"call": 5564, "smiles": "C[C@H]1CC(C(=O)N(C)Cc2ccc(F)cc2F)C[C@H](C)O1", "score": -0.9377560019493103, "best_so_far": -0.0064347474835813046}
+{"call": 5565, "smiles": "CN(Cc1ccc(F)cc1Cl)C(=O)c1ccc(F)c(F)c1", "score": -0.5969882011413574, "best_so_far": -0.0064347474835813046}
+{"call": 5566, "smiles": "CN(Cc1ccc(F)cc1Cl)C(=O)c1ccc(Cl)c(N)c1", "score": -0.6552627086639404, "best_so_far": -0.0064347474835813046}
+{"call": 5567, "smiles": "CN(Cc1ccc(F)c(F)c1)C(=O)c1cccc(F)c1N", "score": -0.6936240196228027, "best_so_far": -0.0064347474835813046}
+{"call": 5568, "smiles": "CN(Cc1ccc(F)c(F)c1)C(=O)c1cccc(Cl)c1F", "score": -0.7013856768608093, "best_so_far": -0.0064347474835813046}
+{"call": 5569, "smiles": "CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(Br)c1O", "score": -0.5622335076332092, "best_so_far": -0.0064347474835813046}
+{"call": 5570, "smiles": "Cc1c(F)cccc1C(=O)N(C)Cc1ccc(Cl)c(Cl)c1", "score": -0.5558240413665771, "best_so_far": -0.0064347474835813046}
+{"call": 5571, "smiles": "CN(Cc1cccc(O)c1)C(=O)c1cc(Cl)c(F)cc1F", "score": -0.690278947353363, "best_so_far": -0.0064347474835813046}
+{"call": 5572, "smiles": "Cc1cc(F)c(F)cc1C(=O)N(C)Cc1cccc(Br)c1", "score": -0.6113005876541138, "best_so_far": -0.0064347474835813046}
+{"call": 5573, "smiles": "Cc1cccc(CN(C)C(=O)c2cc(Cl)c(Br)cc2O)c1", "score": -0.7555270791053772, "best_so_far": -0.0064347474835813046}
+{"call": 5574, "smiles": "CN(Cc1cccc(Br)c1)C(=O)c1cc(Cl)c(F)cc1Cl", "score": -0.4662710726261139, "best_so_far": -0.0064347474835813046}
+{"call": 5575, "smiles": "Cc1ccc(CN(C)C(=O)c2ccc(Br)c(C)c2)c(C)c1", "score": -0.773587703704834, "best_so_far": -0.0064347474835813046}
+{"call": 5576, "smiles": "CN(Cc1ccc(F)cc1Cl)C(=O)c1ccc(Br)c(F)c1", "score": -0.522288978099823, "best_so_far": -0.0064347474835813046}
+{"call": 5577, "smiles": "Cc1ccc(C(=O)N(C)Cc2ccc(Br)cc2F)cc1O", "score": -0.7663677930831909, "best_so_far": -0.0064347474835813046}
+{"call": 5578, "smiles": "Cc1ccc(CN(C)C(=O)[C@H]2CCOC(C)(C)C2)c(O)c1", "score": -1.3169360160827637, "best_so_far": -0.0064347474835813046}
+{"call": 5579, "smiles": "CC(C)N=C(O)COC(=O)c1ccc(C(F)(F)F)cc1", "score": -1.1767973899841309, "best_so_far": -0.0064347474835813046}
+{"call": 5580, "smiles": "Nc1cc(F)ccc1OC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.9400293827056885, "best_so_far": -0.0064347474835813046}
+{"call": 5581, "smiles": "O=C(Oc1ccc(Cl)cc1Cl)c1ccc(C(F)(F)F)cc1", "score": -0.788079023361206, "best_so_far": -0.0064347474835813046}
+{"call": 5582, "smiles": "O=C(OC1CC12CCCCC2)c1ccc(C(F)(F)F)cc1", "score": -1.1937752962112427, "best_so_far": -0.0064347474835813046}
+{"call": 5583, "smiles": "CN(CC[NH+]1CCC(O)CC1)C(=O)c1ccc(Br)c(F)c1", "score": -0.9414950013160706, "best_so_far": -0.0064347474835813046}
+{"call": 5584, "smiles": "Cc1ccc(C(=O)N(C)CC[NH+]2CCC[C@H](C)C2)cc1Cl", "score": -0.9349809885025024, "best_so_far": -0.0064347474835813046}
+{"call": 5585, "smiles": "Cc1ccc(C(=O)N(C)CC[NH+]2CCC[C@H](C)C2)cc1Cl", "score": -0.9385535717010498, "best_so_far": -0.0064347474835813046}
+{"call": 5586, "smiles": "C[C@H]1CCC[NH+](CCN(C)C(=O)c2ccc(F)c(Cl)c2)C1", "score": -0.9392870664596558, "best_so_far": -0.0064347474835813046}
+{"call": 5587, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N[C@@H]1CCCC[C@@H]1C", "score": -0.5919215679168701, "best_so_far": -0.0064347474835813046}
+{"call": 5588, "smiles": "Cn1nc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CCCC[C@H]1[NH3+]", "score": -0.6431372761726379, "best_so_far": -0.0064347474835813046}
+{"call": 5589, "smiles": "Cc1c(C(=O)N[C@H]2CCCC[C@@H]2[NH3+])cnn1-c1ccc(F)cc1", "score": -0.6727859377861023, "best_so_far": -0.0064347474835813046}
+{"call": 5590, "smiles": "Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCC[C@@H]1F", "score": -0.5199799537658691, "best_so_far": -0.0064347474835813046}
+{"call": 5591, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.0487161874771118, "best_so_far": -0.0064347474835813046}
+{"call": 5592, "smiles": "O=C(Nc1ccc(N2CC[C@@H](O)C2=O)cc1)c1ccccc1", "score": -1.3168784379959106, "best_so_far": -0.0064347474835813046}
+{"call": 5593, "smiles": "O=C(Nc1ccc(Cl)cc1)C(O)=Nc1ccc(-c2ccccc2)cc1", "score": -1.0730395317077637, "best_so_far": -0.0064347474835813046}
+{"call": 5594, "smiles": "C[C@@H]1C[C@@H]([NH2+]C[C@H]2CCCC[C@H]2c2ccccc2)C[C@H](C)O1", "score": -1.366436243057251, "best_so_far": -0.0064347474835813046}
+{"call": 5595, "smiles": "Nc1ccc(NCc2ccccc2)c(-c2cccc(Br)c2)n1", "score": -0.974415123462677, "best_so_far": -0.0064347474835813046}
+{"call": 5596, "smiles": "C[C@H]1C[NH+](CC2CCCCC2)CCN1Cc1ccc(F)cc1", "score": -1.3367581367492676, "best_so_far": -0.0064347474835813046}
+{"call": 5597, "smiles": "COCc1ccc(NC(=O)N2CCCCC[C@@H]2C)cc1", "score": -1.5508439540863037, "best_so_far": -0.0064347474835813046}
+{"call": 5598, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)[C@H]1CCN(c2ccccc2)C1", "score": -1.244838833808899, "best_so_far": -0.0064347474835813046}
+{"call": 5599, "smiles": "O=C(CCC1CCCCC1)N1CCN(Cc2ccccc2)CC1", "score": -1.4927291870117188, "best_so_far": -0.0064347474835813046}
+{"call": 5600, "smiles": "Cc1ccccc1NC(=O)c1ccccc1-c1ccc(Cl)cc1", "score": -0.9823856353759766, "best_so_far": -0.0064347474835813046}
+{"call": 5601, "smiles": "Cc1cc(NC(=O)c2ccc(S)cc2)n(C2CCCC2)n1", "score": -1.0135037899017334, "best_so_far": -0.0064347474835813046}
+{"call": 5602, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3495694398880005, "best_so_far": -0.0064347474835813046}
+{"call": 5603, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.41478607058525085, "best_so_far": -0.0064347474835813046}
+{"call": 5604, "smiles": "Cc1ccc(F)c(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c1", "score": -1.0524951219558716, "best_so_far": -0.0064347474835813046}
+{"call": 5605, "smiles": "O=C(NC1CCCCC1)N1CCCC(c2ccc(Cl)cc2Cl)C1", "score": -0.7687957882881165, "best_so_far": -0.0064347474835813046}
+{"call": 5606, "smiles": "O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc(F)c1", "score": -1.3812618255615234, "best_so_far": -0.0064347474835813046}
+{"call": 5607, "smiles": "O=C(c1cc(Cl)ccc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9691181182861328, "best_so_far": -0.0064347474835813046}
+{"call": 5608, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0943690538406372, "best_so_far": -0.0064347474835813046}
+{"call": 5609, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0307815074920654, "best_so_far": -0.0064347474835813046}
+{"call": 5610, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(F)cc2)C1", "score": -1.3325101137161255, "best_so_far": -0.0064347474835813046}
+{"call": 5611, "smiles": "Nc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3131111860275269, "best_so_far": -0.0064347474835813046}
+{"call": 5612, "smiles": "[NH3+]C1CCN(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)CC1", "score": -1.2876262664794922, "best_so_far": -0.0064347474835813046}
+{"call": 5613, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8735671639442444, "best_so_far": -0.0064347474835813046}
+{"call": 5614, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.9654719829559326, "best_so_far": -0.0064347474835813046}
+{"call": 5615, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)n1", "score": -0.9788550734519958, "best_so_far": -0.0064347474835813046}
+{"call": 5616, "smiles": "Cc1c(NC(=O)Cc2ccc(F)cc2)cnn1-c1ccccc1", "score": -1.155495524406433, "best_so_far": -0.0064347474835813046}
+{"call": 5617, "smiles": "CS(=O)(=O)[C@H]1CCCN(c2ccc(C(=O)N3CCCCC3)cc2)C1", "score": -1.1039340496063232, "best_so_far": -0.0064347474835813046}
+{"call": 5618, "smiles": "Cc1cc(N)c(-c2ccccc2)cc1NC(=O)c1ccccc1", "score": -1.0599126815795898, "best_so_far": -0.0064347474835813046}
+{"call": 5619, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)cc1", "score": -0.5749151706695557, "best_so_far": -0.0064347474835813046}
+{"call": 5620, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.2603483200073242, "best_so_far": -0.0064347474835813046}
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+{"call": 5624, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.8899310827255249, "best_so_far": -0.0064347474835813046}
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+{"call": 5642, "smiles": "O=C(C[NH+]1CCC[C@H](C(=O)[O-])C1)Nc1ccc(Br)cc1", "score": -1.352762222290039, "best_so_far": -0.0064347474835813046}
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+{"call": 5685, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2cccc(O)c2)CC1", "score": -1.5014753341674805, "best_so_far": -0.0064347474835813046}
+{"call": 5686, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.9669694304466248, "best_so_far": -0.0064347474835813046}
+{"call": 5687, "smiles": "O=C(c1ccc(O)c2cccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.49220895767211914, "best_so_far": -0.0064347474835813046}
+{"call": 5688, "smiles": "O=C(c1cccc2cc(O)ccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6460951566696167, "best_so_far": -0.0064347474835813046}
+{"call": 5689, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)c2ccccc12", "score": -0.6532209515571594, "best_so_far": -0.0064347474835813046}
+{"call": 5690, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4ncc(O)nc4c3)CC2)cc1", "score": -0.6215416789054871, "best_so_far": -0.0064347474835813046}
+{"call": 5691, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44156843423843384, "best_so_far": -0.0064347474835813046}
+{"call": 5692, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.422813355922699, "best_so_far": -0.0064347474835813046}
+{"call": 5693, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44412165880203247, "best_so_far": -0.0064347474835813046}
+{"call": 5694, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.6045736074447632, "best_so_far": -0.0064347474835813046}
+{"call": 5695, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8233019709587097, "best_so_far": -0.0064347474835813046}
+{"call": 5696, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.47508829832077026, "best_so_far": -0.0064347474835813046}
+{"call": 5697, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4064278304576874, "best_so_far": -0.0064347474835813046}
+{"call": 5698, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.44694218039512634, "best_so_far": -0.0064347474835813046}
+{"call": 5699, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.43863794207572937, "best_so_far": -0.0064347474835813046}
+{"call": 5700, "smiles": "O=C(c1ccc(Cl)c2ncccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.39595383405685425, "best_so_far": -0.0064347474835813046}
+{"call": 5701, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4977552890777588, "best_so_far": -0.0064347474835813046}
+{"call": 5702, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7558805346488953, "best_so_far": -0.0064347474835813046}
+{"call": 5703, "smiles": "Cc1ccc(C(=O)N2CCC([NH+]3CCc4cc(F)ccc4C3)CC2)cc1", "score": -0.5845152735710144, "best_so_far": -0.0064347474835813046}
+{"call": 5704, "smiles": "Cc1ccc(C(=O)N2CCC(c3cnc4ccc(C)cc4n3)CC2)cc1", "score": -0.4675357937812805, "best_so_far": -0.0064347474835813046}
+{"call": 5705, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.586808979511261, "best_so_far": -0.0064347474835813046}
+{"call": 5706, "smiles": "Cc1ccc2c(c1)CC[NH+](C1CCN(C(=O)c3ccc(F)cc3)CC1)C2", "score": -0.5889029502868652, "best_so_far": -0.0064347474835813046}
+{"call": 5707, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6047733426094055, "best_so_far": -0.0064347474835813046}
+{"call": 5708, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.5214966535568237, "best_so_far": -0.0064347474835813046}
+{"call": 5709, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6999212503433228, "best_so_far": -0.0064347474835813046}
+{"call": 5710, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6883140206336975, "best_so_far": -0.0064347474835813046}
+{"call": 5711, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.46307194232940674, "best_so_far": -0.0064347474835813046}
+{"call": 5712, "smiles": "O=C(c1ccc2ccc(O)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5354790687561035, "best_so_far": -0.0064347474835813046}
+{"call": 5713, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.4994571805000305, "best_so_far": -0.0064347474835813046}
+{"call": 5714, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.619637131690979, "best_so_far": -0.0064347474835813046}
+{"call": 5715, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc(N)c4ncccc34)CC2)cc1", "score": -0.4739256799221039, "best_so_far": -0.0064347474835813046}
+{"call": 5716, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.8551106452941895, "best_so_far": -0.0064347474835813046}
+{"call": 5717, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.26485177874565125, "best_so_far": -0.0064347474835813046}
+{"call": 5718, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.37567344307899475, "best_so_far": -0.0064347474835813046}
+{"call": 5719, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cn1", "score": -1.3944525718688965, "best_so_far": -0.0064347474835813046}
+{"call": 5720, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC[C@H](N2CCCC2=O)C1", "score": -0.9968737363815308, "best_so_far": -0.0064347474835813046}
+{"call": 5721, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9583899974822998, "best_so_far": -0.0064347474835813046}
+{"call": 5722, "smiles": "O=C(N[C@@H]1CCC[C@H](C(O)=NC2CCCCC2)C1)c1ccc(F)cc1", "score": -0.9892866611480713, "best_so_far": -0.0064347474835813046}
+{"call": 5723, "smiles": "O=C(NCc1cc2ccc(Cl)cc2o1)c1ccc(Cl)cc1", "score": -0.9738845825195312, "best_so_far": -0.0064347474835813046}
+{"call": 5724, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0274335145950317, "best_so_far": -0.0064347474835813046}
+{"call": 5725, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.048019289970398, "best_so_far": -0.0064347474835813046}
+{"call": 5726, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.7662834525108337, "best_so_far": -0.0064347474835813046}
+{"call": 5727, "smiles": "COC(=O)c1ccc(C(=O)Nc2ccccc2)cc1", "score": -1.6143704652786255, "best_so_far": -0.0064347474835813046}
+{"call": 5728, "smiles": "O=C(Nc1ccc(C2CCC2)cc1)NC1CCC1", "score": -1.622228980064392, "best_so_far": -0.0064347474835813046}
+{"call": 5729, "smiles": "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.33509361743927, "best_so_far": -0.0064347474835813046}
+{"call": 5730, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](C(=O)[O-])C2)cc1Cl", "score": -0.9964761734008789, "best_so_far": -0.0064347474835813046}
+{"call": 5731, "smiles": "Cc1cccc(C(=O)NCC(C)(C)c2ccc(Br)cc2)c1", "score": -1.1537147760391235, "best_so_far": -0.0064347474835813046}
+{"call": 5732, "smiles": "CCCCC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.3656922578811646, "best_so_far": -0.0064347474835813046}
+{"call": 5733, "smiles": "Nc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9571570754051208, "best_so_far": -0.0064347474835813046}
+{"call": 5734, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0779014825820923, "best_so_far": -0.0064347474835813046}
+{"call": 5735, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8691858649253845, "best_so_far": -0.0064347474835813046}
+{"call": 5736, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c(N)c1", "score": -1.0558074712753296, "best_so_far": -0.0064347474835813046}
+{"call": 5737, "smiles": "CC1([NH3+])CC[NH+](Cc2ccc(C(=O)N3CCCCC3)cc2)CC1", "score": -1.3242597579956055, "best_so_far": -0.0064347474835813046}
+{"call": 5738, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.06768798828125, "best_so_far": -0.0064347474835813046}
+{"call": 5739, "smiles": "C[C@H]1COCC[C@@H]1C(=O)NCc1ccc2c(c1)OCCO2", "score": -1.4015618562698364, "best_so_far": -0.0064347474835813046}
+{"call": 5740, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.872536301612854, "best_so_far": -0.0064347474835813046}
+{"call": 5741, "smiles": "CN(C(=O)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1", "score": -1.047860026359558, "best_so_far": -0.0064347474835813046}
+{"call": 5742, "smiles": "c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)o2)cc1", "score": -1.2697449922561646, "best_so_far": -0.0064347474835813046}
+{"call": 5743, "smiles": "Cc1nc(CNC(=O)c2ccc(F)c(Cl)c2)oc1C", "score": -0.9436151385307312, "best_so_far": -0.0064347474835813046}
+{"call": 5744, "smiles": "Cc1cc(Br)ccc1CN1CCN(C(=O)c2ccccc2)CC1", "score": -0.9971379637718201, "best_so_far": -0.0064347474835813046}
+{"call": 5745, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8920837044715881, "best_so_far": -0.0064347474835813046}
+{"call": 5746, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3407716751098633, "best_so_far": -0.0064347474835813046}
+{"call": 5747, "smiles": "Cc1noc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)n1", "score": -1.018966555595398, "best_so_far": -0.0064347474835813046}
+{"call": 5748, "smiles": "Fc1ccc(CN2CCC(Nc3ccc(F)cc3)CC2)cc1", "score": -1.2167816162109375, "best_so_far": -0.0064347474835813046}
+{"call": 5749, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)no1", "score": -1.1322320699691772, "best_so_far": -0.0064347474835813046}
+{"call": 5750, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(Cl)c1", "score": -1.0790008306503296, "best_so_far": -0.0064347474835813046}
+{"call": 5751, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)cn1", "score": -1.0479341745376587, "best_so_far": -0.0064347474835813046}
+{"call": 5752, "smiles": "O=C(NCc1ccc2nonc2c1)N1CCC2(CCC2)C1", "score": -1.2588112354278564, "best_so_far": -0.0064347474835813046}
+{"call": 5753, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(Br)ccc1O", "score": -1.0651270151138306, "best_so_far": -0.0064347474835813046}
+{"call": 5754, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC[C@H](N2CCCC2=O)C1", "score": -0.9738988876342773, "best_so_far": -0.0064347474835813046}
+{"call": 5755, "smiles": "O=C(c1ccccn1)N1CCC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.1592676639556885, "best_so_far": -0.0064347474835813046}
+{"call": 5756, "smiles": "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -0.8575072288513184, "best_so_far": -0.0064347474835813046}
+{"call": 5757, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0081263780593872, "best_so_far": -0.0064347474835813046}
+{"call": 5758, "smiles": "O=C(Nc1ccc(Cl)s1)c1ccn(-c2ccc(Cl)cc2)n1", "score": -0.7864448428153992, "best_so_far": -0.0064347474835813046}
+{"call": 5759, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.666361391544342, "best_so_far": -0.0064347474835813046}
+{"call": 5760, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2cc(Cl)no2)CC1", "score": -1.1848926544189453, "best_so_far": -0.0064347474835813046}
+{"call": 5761, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -1.0367621183395386, "best_so_far": -0.0064347474835813046}
+{"call": 5762, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5331078171730042, "best_so_far": -0.0064347474835813046}
+{"call": 5763, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.055039882659912, "best_so_far": -0.0064347474835813046}
+{"call": 5764, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.103758454322815, "best_so_far": -0.0064347474835813046}
+{"call": 5765, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1378412246704102, "best_so_far": -0.0064347474835813046}
+{"call": 5766, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0629888772964478, "best_so_far": -0.0064347474835813046}
+{"call": 5767, "smiles": "O=C(NC1CC[NH+](CCF)CC1)c1ccc2cc(Cl)ccc2c1", "score": -0.882366955280304, "best_so_far": -0.0064347474835813046}
+{"call": 5768, "smiles": "Cc1cc(C(=O)NC2CCN(c3nnc(C)s3)CC2)no1", "score": -0.8172502517700195, "best_so_far": -0.0064347474835813046}
+{"call": 5769, "smiles": "C[NH+]1CCC([NH+]2CC(NC(=O)c3ccc(Cl)cc3)C2)CC1", "score": -1.00669527053833, "best_so_far": -0.0064347474835813046}
+{"call": 5770, "smiles": "CC[C@H](C)[C@H](CO)[NH+]1CC(NC(=O)c2ccc(F)cc2)C1", "score": -1.0914796590805054, "best_so_far": -0.0064347474835813046}
+{"call": 5771, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.100211501121521, "best_so_far": -0.0064347474835813046}
+{"call": 5772, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccncc3C)CC2)cc1", "score": -1.212531566619873, "best_so_far": -0.0064347474835813046}
+{"call": 5773, "smiles": "O=C(c1ccncc1F)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.8665688633918762, "best_so_far": -0.0064347474835813046}
+{"call": 5774, "smiles": "O=S(=O)(c1ccc(Br)s1)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.1719555854797363, "best_so_far": -0.0064347474835813046}
+{"call": 5775, "smiles": "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9414074420928955, "best_so_far": -0.0064347474835813046}
+{"call": 5776, "smiles": "Oc1ccc(C[NH+]2CCC(Oc3ccc(Br)cc3)CC2)nc1", "score": -1.4078599214553833, "best_so_far": -0.0064347474835813046}
+{"call": 5777, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.148381233215332, "best_so_far": -0.0064347474835813046}
+{"call": 5778, "smiles": "Clc1ccc(C[NH+]2CCCCC2)cc1", "score": -1.7733887434005737, "best_so_far": -0.0064347474835813046}
+{"call": 5779, "smiles": "CCc1ccc(NC(=O)Nc2nnc(C)s2)cc1", "score": -1.2470765113830566, "best_so_far": -0.0064347474835813046}
+{"call": 5780, "smiles": "Cn1cc(C(=O)NC2CCCC2)c(-c2ccc(Br)cc2)n1", "score": -0.9608134031295776, "best_so_far": -0.0064347474835813046}
+{"call": 5781, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1", "score": -1.5233702659606934, "best_so_far": -0.0064347474835813046}
+{"call": 5782, "smiles": "Nc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)nc1", "score": -1.021202802658081, "best_so_far": -0.0064347474835813046}
+{"call": 5783, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.46747130155563354, "best_so_far": -0.0064347474835813046}
+{"call": 5784, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.527462363243103, "best_so_far": -0.0064347474835813046}
+{"call": 5785, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)c1", "score": -1.1736329793930054, "best_so_far": -0.0064347474835813046}
+{"call": 5786, "smiles": "Cc1ncc2cc(C(=O)N3CCNCC3)ccc2n1", "score": -0.963007390499115, "best_so_far": -0.0064347474835813046}
+{"call": 5787, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3cc(F)cc(F)c3)CC2)cc1", "score": -0.828223705291748, "best_so_far": -0.0064347474835813046}
+{"call": 5788, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7006301879882812, "best_so_far": -0.0064347474835813046}
+{"call": 5789, "smiles": "C[C@@H]1C[NH+](CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H](C)O1", "score": -0.9610710740089417, "best_so_far": -0.0064347474835813046}
+{"call": 5790, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.649564802646637, "best_so_far": -0.0064347474835813046}
+{"call": 5791, "smiles": "Cc1ccc(C(=O)N2CCC[C@@H]2Cc2ccc(Br)cc2)o1", "score": -1.101356863975525, "best_so_far": -0.0064347474835813046}
+{"call": 5792, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)o1", "score": -1.2935905456542969, "best_so_far": -0.0064347474835813046}
+{"call": 5793, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975734710693359, "best_so_far": -0.0064347474835813046}
+{"call": 5794, "smiles": "O=C(Nc1ccccc1Br)N1CCOC[C@H]1c1ccc(Cl)cc1", "score": -0.9145114421844482, "best_so_far": -0.0064347474835813046}
+{"call": 5795, "smiles": "Cc1nc(C2CCC(NC(=O)c3ccc(Br)s3)CC2)no1", "score": -0.8948346972465515, "best_so_far": -0.0064347474835813046}
+{"call": 5796, "smiles": "Cc1nnc(N2CCC(NC(=O)c3ccc(Br)o3)CC2)s1", "score": -0.8304140567779541, "best_so_far": -0.0064347474835813046}
+{"call": 5797, "smiles": "Cc1nsc(N2CCC(NC(=O)c3ccc(C)s3)CC2)n1", "score": -0.7219281196594238, "best_so_far": -0.0064347474835813046}
+{"call": 5798, "smiles": "Cc1ccc2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2c1", "score": -1.318989872932434, "best_so_far": -0.0064347474835813046}
+{"call": 5799, "smiles": "Cc1ccc(Cl)cc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0246057510375977, "best_so_far": -0.0064347474835813046}
+{"call": 5800, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.281748652458191, "best_so_far": -0.0064347474835813046}
+{"call": 5801, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(N3CCOCC3)cc2)c1", "score": -1.1659798622131348, "best_so_far": -0.0064347474835813046}
+{"call": 5802, "smiles": "O=C(Nc1ccc(F)cc1O)c1ccc(-c2ccccc2)cc1", "score": -1.240641713142395, "best_so_far": -0.0064347474835813046}
+{"call": 5803, "smiles": "O=C([C@H]1CCCc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.7870933413505554, "best_so_far": -0.0064347474835813046}
+{"call": 5804, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0745669603347778, "best_so_far": -0.0064347474835813046}
+{"call": 5805, "smiles": "O=C(C(O)=Nc1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0819945335388184, "best_so_far": -0.0064347474835813046}
+{"call": 5806, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1506520509719849, "best_so_far": -0.0064347474835813046}
+{"call": 5807, "smiles": "Nc1ccc(CNC(=O)c2cc3ccc(F)cc3s2)nc1", "score": -0.8199304342269897, "best_so_far": -0.0064347474835813046}
+{"call": 5808, "smiles": "Cc1cc(C(=O)NC2CC[NH+](CCO)CC2)cc(C)c1O", "score": -1.133955478668213, "best_so_far": -0.0064347474835813046}
+{"call": 5809, "smiles": "Cc1cccc(CNC(=O)c2cc3ccc(F)cc3[nH]2)c1", "score": -1.217819333076477, "best_so_far": -0.0064347474835813046}
+{"call": 5810, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(C)cc3[nH]2)cc1", "score": -1.3094098567962646, "best_so_far": -0.0064347474835813046}
+{"call": 5811, "smiles": "Fc1ccc(C[NH+]2CCNCC2)cc1", "score": -1.7987169027328491, "best_so_far": -0.0064347474835813046}
+{"call": 5812, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9968038201332092, "best_so_far": -0.0064347474835813046}
+{"call": 5813, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3732396364212036, "best_so_far": -0.0064347474835813046}
+{"call": 5814, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9560384154319763, "best_so_far": -0.0064347474835813046}
+{"call": 5815, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.4055905044078827, "best_so_far": -0.0064347474835813046}
+{"call": 5816, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.600704550743103, "best_so_far": -0.0064347474835813046}
+{"call": 5817, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.5995857119560242, "best_so_far": -0.0064347474835813046}
+{"call": 5818, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3982621431350708, "best_so_far": -0.0064347474835813046}
+{"call": 5819, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45650023221969604, "best_so_far": -0.0064347474835813046}
+{"call": 5820, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc2c1", "score": -0.4597187340259552, "best_so_far": -0.0064347474835813046}
+{"call": 5821, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39241287112236023, "best_so_far": -0.0064347474835813046}
+{"call": 5822, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39083123207092285, "best_so_far": -0.0064347474835813046}
+{"call": 5823, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8606937527656555, "best_so_far": -0.0064347474835813046}
+{"call": 5824, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.733945369720459, "best_so_far": -0.0064347474835813046}
+{"call": 5825, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8588535189628601, "best_so_far": -0.0064347474835813046}
+{"call": 5826, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1", "score": -0.9282605648040771, "best_so_far": -0.0064347474835813046}
+{"call": 5827, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6587334275245667, "best_so_far": -0.0064347474835813046}
+{"call": 5828, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.7758302092552185, "best_so_far": -0.0064347474835813046}
+{"call": 5829, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.5943107008934021, "best_so_far": -0.0064347474835813046}
+{"call": 5830, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289333343505859, "best_so_far": -0.0064347474835813046}
+{"call": 5831, "smiles": "Cc1nsc(N2CCC(NC(=O)c3ccc(Cl)s3)CC2)n1", "score": -0.5991750955581665, "best_so_far": -0.0064347474835813046}
+{"call": 5832, "smiles": "Cc1csc(N2CCC(NC(=O)c3ccc(C)s3)CC2)n1", "score": -0.8769521713256836, "best_so_far": -0.0064347474835813046}
+{"call": 5833, "smiles": "Cc1nsc(N2CCC(NC(=O)c3ccc(C)s3)CC2)n1", "score": -0.7277361154556274, "best_so_far": -0.0064347474835813046}
+{"call": 5834, "smiles": "Cc1nsc(N2CCC(NC(=O)c3ccc(C)s3)CC2)n1", "score": -0.729106068611145, "best_so_far": -0.0064347474835813046}
+{"call": 5835, "smiles": "O=C([C@@H]1CCSc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.6563403010368347, "best_so_far": -0.0064347474835813046}
+{"call": 5836, "smiles": "O=C([C@@H]1CCSc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.6656289100646973, "best_so_far": -0.0064347474835813046}
+{"call": 5837, "smiles": "CC(C)[S+]([O-])[C@H](C)C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8706766963005066, "best_so_far": -0.0064347474835813046}
+{"call": 5838, "smiles": "O=C([C@@H]1CCCc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.769830584526062, "best_so_far": -0.0064347474835813046}
+{"call": 5839, "smiles": "O=C(NCc1ccc(F)cn1)c1cc2ccc(Cl)cc2o1", "score": -1.0284641981124878, "best_so_far": -0.0064347474835813046}
+{"call": 5840, "smiles": "O=C(NCc1ccc(F)cn1)c1cc2ccc(F)cc2s1", "score": -0.8137997388839722, "best_so_far": -0.0064347474835813046}
+{"call": 5841, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Cl)cc3[nH]2)cn1", "score": -1.027600884437561, "best_so_far": -0.0064347474835813046}
+{"call": 5842, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Br)cc2o1", "score": -0.9496904015541077, "best_so_far": -0.0064347474835813046}
+{"call": 5843, "smiles": "O=C(Cc1ccc(F)c(Br)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.731375515460968, "best_so_far": -0.0064347474835813046}
+{"call": 5844, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.9467163681983948, "best_so_far": -0.0064347474835813046}
+{"call": 5845, "smiles": "Nc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.7568663954734802, "best_so_far": -0.0064347474835813046}
+{"call": 5846, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(F)c3)CC2)cc1", "score": -0.9575833678245544, "best_so_far": -0.0064347474835813046}
+{"call": 5847, "smiles": "[NH3+][C@H]1CCC[C@@H](NC(=O)[C@H]2CCCN(c3ccccc3F)C2)C1", "score": -0.926833987236023, "best_so_far": -0.0064347474835813046}
+{"call": 5848, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCCC[C@H]1c1ccccc1Cl", "score": -0.8192072510719299, "best_so_far": -0.0064347474835813046}
+{"call": 5849, "smiles": "Cc1ccccc1-c1ccc(NC(=O)N2CC[NH+](C)CC2)cc1", "score": -1.241775393486023, "best_so_far": -0.0064347474835813046}
+{"call": 5850, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.06961989402771, "best_so_far": -0.0064347474835813046}
+{"call": 5851, "smiles": "CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(O)c(F)c2)cc1", "score": -1.1772915124893188, "best_so_far": -0.0064347474835813046}
+{"call": 5852, "smiles": "Cn1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)cn1", "score": -1.1689046621322632, "best_so_far": -0.0064347474835813046}
+{"call": 5853, "smiles": "Cc1ccc(CNc2ccc(N3CCN(C)CC3)cc2)cc1", "score": -1.3654005527496338, "best_so_far": -0.0064347474835813046}
+{"call": 5854, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2o1", "score": -1.0199847221374512, "best_so_far": -0.0064347474835813046}
+{"call": 5855, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)nc1", "score": -1.038223385810852, "best_so_far": -0.0064347474835813046}
+{"call": 5856, "smiles": "C[NH+]1CCC[C@H](CNC(=O)c2ccc3c(c2)CCCC3)C1", "score": -1.1998283863067627, "best_so_far": -0.0064347474835813046}
+{"call": 5857, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Br)CC2)cn1", "score": -0.8327071666717529, "best_so_far": -0.0064347474835813046}
+{"call": 5858, "smiles": "Cc1cc(CNC(=O)CC[NH+]2CCOCC2)c(Br)cc1Cl", "score": -0.9437142014503479, "best_so_far": -0.0064347474835813046}
+{"call": 5859, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)cc1", "score": -1.0795130729675293, "best_so_far": -0.0064347474835813046}
+{"call": 5860, "smiles": "CC(C)(CNC(=O)c1ccc(N)nn1)c1ccc(F)cc1", "score": -0.9766565561294556, "best_so_far": -0.0064347474835813046}
+{"call": 5861, "smiles": "Cc1cc(C(=O)N2CC[C@H](Cc3ccc(Br)cc3)C2)n[nH]1", "score": -0.9643746018409729, "best_so_far": -0.0064347474835813046}
+{"call": 5862, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1", "score": -0.8431291580200195, "best_so_far": -0.0064347474835813046}
+{"call": 5863, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9591414928436279, "best_so_far": -0.0064347474835813046}
+{"call": 5864, "smiles": "O=C(Cc1ccc(F)cc1F)NCCc1ccc(Br)cc1", "score": -1.0386052131652832, "best_so_far": -0.0064347474835813046}
+{"call": 5865, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(C)c(C)c2)CC1", "score": -1.1359614133834839, "best_so_far": -0.0064347474835813046}
+{"call": 5866, "smiles": "O=C(NC1CCN(c2cccc(Br)c2)CC1)c1ccccc1F", "score": -0.8731064796447754, "best_so_far": -0.0064347474835813046}
+{"call": 5867, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084243059158325, "best_so_far": -0.0064347474835813046}
+{"call": 5868, "smiles": "O=C(NCc1ccc2c(c1)CCCN2)c1ccc(Cl)nc1", "score": -0.9483150839805603, "best_so_far": -0.0064347474835813046}
+{"call": 5869, "smiles": "C[C@@H]1CN(C(=O)Nc2ncccc2F)CC[NH+]1C(C)(C)C", "score": -0.8332739472389221, "best_so_far": -0.0064347474835813046}
+{"call": 5870, "smiles": "N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)[nH]n2)cc1", "score": -1.3764171600341797, "best_so_far": -0.0064347474835813046}
+{"call": 5871, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.2783392667770386, "best_so_far": -0.0064347474835813046}
+{"call": 5872, "smiles": "C[C@H](c1ccccc1)N1CCN(C(=O)c2cccc(F)c2)CC1", "score": -1.075032114982605, "best_so_far": -0.0064347474835813046}
+{"call": 5873, "smiles": "CC(C)(C)CNCC1CCCN(C(=O)C(C)(C)O)C1", "score": -1.5779916048049927, "best_so_far": -0.0064347474835813046}
+{"call": 5874, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3nnc(C)s3)cs2)cc1", "score": -0.6888695359230042, "best_so_far": -0.0064347474835813046}
+{"call": 5875, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0716853141784668, "best_so_far": -0.0064347474835813046}
+{"call": 5876, "smiles": "O=C(Cc1nc2ccccc2[nH]1)NCc1ccc(Br)cc1", "score": -1.0934107303619385, "best_so_far": -0.0064347474835813046}
+{"call": 5877, "smiles": "Cn1cccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.8080938458442688, "best_so_far": -0.0064347474835813046}
+{"call": 5878, "smiles": "Cc1ccc(C[NH+]2CCC(C(=O)c3ccccc3)CC2)c(O)c1", "score": -1.1805182695388794, "best_so_far": -0.0064347474835813046}
+{"call": 5879, "smiles": "Cc1ccc([C@H]2CCC[C@H]2NC(=O)[C@H]2CC[NH+](C)C2)cc1", "score": -1.160881757736206, "best_so_far": -0.0064347474835813046}
+{"call": 5880, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CC[NH2+]C2(CCOCC2)C1", "score": -1.0422239303588867, "best_so_far": -0.0064347474835813046}
+{"call": 5881, "smiles": "CC1CCCCN(C(=O)c2ccc(CN3CCOCC3)cc2)C1", "score": -1.3111400604248047, "best_so_far": -0.0064347474835813046}
+{"call": 5882, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -0.9722583293914795, "best_so_far": -0.0064347474835813046}
+{"call": 5883, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1csc(-c2ccccc2)n1", "score": -0.9445599913597107, "best_so_far": -0.0064347474835813046}
+{"call": 5884, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3cc(C)[nH]n3)cs2)cc1", "score": -0.9030914902687073, "best_so_far": -0.0064347474835813046}
+{"call": 5885, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1csc(C2CCCCC2)n1", "score": -1.0553297996520996, "best_so_far": -0.0064347474835813046}
+{"call": 5886, "smiles": "CCc1nc(CNC(=O)C2CC[NH+](C)CC2)cs1", "score": -1.2824290990829468, "best_so_far": -0.0064347474835813046}
+{"call": 5887, "smiles": "Cn1cccc1C(=O)N1CCN(C(=O)c2ccc(Cl)s2)CC1", "score": -0.7847455739974976, "best_so_far": -0.0064347474835813046}
+{"call": 5888, "smiles": "Cn1cccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.8274416923522949, "best_so_far": -0.0064347474835813046}
+{"call": 5889, "smiles": "Cc1c[nH]cc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.7946550250053406, "best_so_far": -0.0064347474835813046}
+{"call": 5890, "smiles": "Cn1cccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2F)CC1", "score": -0.8452012538909912, "best_so_far": -0.0064347474835813046}
+{"call": 5891, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1153693199157715, "best_so_far": -0.0064347474835813046}
+{"call": 5892, "smiles": "O=C(NCc1ccc2[nH]ncc2c1)N1CCCCC12CCCC2", "score": -1.1422079801559448, "best_so_far": -0.0064347474835813046}
+{"call": 5893, "smiles": "O=C(N[C@@H]1CCC[C@@H]1C1CCCCC1)c1ccc2[nH]ncc2c1", "score": -0.9544216990470886, "best_so_far": -0.0064347474835813046}
+{"call": 5894, "smiles": "Nc1ccc(C(=O)N2CCC(Oc3ccccc3O)CC2)cc1", "score": -1.2021174430847168, "best_so_far": -0.0064347474835813046}
+{"call": 5895, "smiles": "O=C(Nc1nnc(-c2c[nH]c3ccccc23)s1)N1CCOCC1", "score": -0.8491231799125671, "best_so_far": -0.0064347474835813046}
+{"call": 5896, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.135195255279541, "best_so_far": -0.0064347474835813046}
+{"call": 5897, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2812612056732178, "best_so_far": -0.0064347474835813046}
+{"call": 5898, "smiles": "CC1(NC(=O)c2ccc(Cl)cc2)CCN(c2ccccc2)CC1", "score": -1.1820931434631348, "best_so_far": -0.0064347474835813046}
+{"call": 5899, "smiles": "CC1(C)CN(C(=O)NC2CCC(C(=O)[O-])CC2)CCS1", "score": -1.0991876125335693, "best_so_far": -0.0064347474835813046}
+{"call": 5900, "smiles": "C[C@H]1C[C@H](C)CN(C(=O)N[C@@H]2CCCN(C(=O)[O-])C2)C1", "score": -1.1120811700820923, "best_so_far": -0.0064347474835813046}
+{"call": 5901, "smiles": "O=C(NCc1ccc2c(c1)CCN2)[C@H]1CC12CCC2", "score": -1.3197916746139526, "best_so_far": -0.0064347474835813046}
+{"call": 5902, "smiles": "CC(=O)N1CCC(NC(=O)N2CCC3(CCC3)C2)CC1", "score": -1.3956876993179321, "best_so_far": -0.0064347474835813046}
+{"call": 5903, "smiles": "O=C(NC1CCC(N2CCCC2=O)CC1)c1ccc(F)cc1", "score": -1.057921290397644, "best_so_far": -0.0064347474835813046}
+{"call": 5904, "smiles": "COc1ccc(C[NH+]2CCN(C(=O)C(C)(C)F)CC2)cc1", "score": -1.2965863943099976, "best_so_far": -0.0064347474835813046}
+{"call": 5905, "smiles": "CC1CCN(C(=O)c2ccc(OCC(=N)O)cc2)CC1", "score": -1.5647004842758179, "best_so_far": -0.0064347474835813046}
+{"call": 5906, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -1.1086620092391968, "best_so_far": -0.0064347474835813046}
+{"call": 5907, "smiles": "O=C(NC[C@H](O)Cc1cccc(Br)c1)c1ccc(Cl)nc1", "score": -1.2127010822296143, "best_so_far": -0.0064347474835813046}
+{"call": 5908, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.897367000579834, "best_so_far": -0.0064347474835813046}
+{"call": 5909, "smiles": "O=C(NCCc1ccc(Br)cc1)[C@@H]1CCC2(CCCC2)C1", "score": -1.4088985919952393, "best_so_far": -0.0064347474835813046}
+{"call": 5910, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -0.9376237988471985, "best_so_far": -0.0064347474835813046}
+{"call": 5911, "smiles": "Cc1cscc1C(=O)N1CCN(c2ccc(C(C)C)cc2)CC1", "score": -0.9474382996559143, "best_so_far": -0.0064347474835813046}
+{"call": 5912, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cscc3C)CC2)s1", "score": -0.8326924443244934, "best_so_far": -0.0064347474835813046}
+{"call": 5913, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cscc3C)CC2)o1", "score": -1.0077736377716064, "best_so_far": -0.0064347474835813046}
+{"call": 5914, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cscc3C)CC2)s1", "score": -0.8237048983573914, "best_so_far": -0.0064347474835813046}
+{"call": 5915, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1", "score": -0.7696702480316162, "best_so_far": -0.0064347474835813046}
+{"call": 5916, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -0.7527633309364319, "best_so_far": -0.0064347474835813046}
+{"call": 5917, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -0.7466773986816406, "best_so_far": -0.0064347474835813046}
+{"call": 5918, "smiles": "Cc1cscc1C(=O)N1CCN(C(C)Cc2ccccc2)CC1", "score": -1.113783597946167, "best_so_far": -0.0064347474835813046}
+{"call": 5919, "smiles": "Cn1cccc1C(=O)N1CC[NH+](Cc2cc(Cl)ccc2F)CC1", "score": -0.7858896851539612, "best_so_far": -0.0064347474835813046}
+{"call": 5920, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "score": -0.6813790202140808, "best_so_far": -0.0064347474835813046}
+{"call": 5921, "smiles": "CC(C)c1ccc(N2CCN(C(=O)c3cccn3C)CC2)cc1", "score": -1.030593752861023, "best_so_far": -0.0064347474835813046}
+{"call": 5922, "smiles": "CC(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccn2C)CC1", "score": -0.8928966522216797, "best_so_far": -0.0064347474835813046}
+{"call": 5923, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3cccn3C)CC2)c(C)c1", "score": -0.9694080948829651, "best_so_far": -0.0064347474835813046}
+{"call": 5924, "smiles": "Cn1cccc1CN1CCN(C(=O)CCc2ccccc2)CC1", "score": -1.4733750820159912, "best_so_far": -0.0064347474835813046}
+{"call": 5925, "smiles": "Cn1cccc1C(=O)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -0.8155565857887268, "best_so_far": -0.0064347474835813046}
+{"call": 5926, "smiles": "Cn1cccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.8464241623878479, "best_so_far": -0.0064347474835813046}
+{"call": 5927, "smiles": "O=C(N[C@H]1CCC[C@H]1c1c[nH]c2ccccc12)N1CCOCC1", "score": -1.0879707336425781, "best_so_far": -0.0064347474835813046}
+{"call": 5928, "smiles": "O=C(CNC(=O)N1CCOCC1)N1CCc2ccccc2C1", "score": -1.32989501953125, "best_so_far": -0.0064347474835813046}
+{"call": 5929, "smiles": "O=C(NCC(=O)N1CCCc2ccccc21)N1CCCCC1", "score": -1.185504674911499, "best_so_far": -0.0064347474835813046}
+{"call": 5930, "smiles": "CC(C)[C@@H](NC(=O)N1CCOCC1)c1cccc2ccccc12", "score": -1.2024163007736206, "best_so_far": -0.0064347474835813046}
+{"call": 5931, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9844290614128113, "best_so_far": -0.0064347474835813046}
+{"call": 5932, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.0303692817687988, "best_so_far": -0.0064347474835813046}
+{"call": 5933, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0197041034698486, "best_so_far": -0.0064347474835813046}
+{"call": 5934, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(F)cc1", "score": -1.0109238624572754, "best_so_far": -0.0064347474835813046}
+{"call": 5935, "smiles": "Cc1ccc(C(=O)Nc2csc(N3CC[NH+](C)CC3)n2)s1", "score": -0.8891692757606506, "best_so_far": -0.0064347474835813046}
+{"call": 5936, "smiles": "Cc1ccc(-c2nc(C(N)=O)cs2)cc1", "score": -1.4147149324417114, "best_so_far": -0.0064347474835813046}
+{"call": 5937, "smiles": "Cc1ccc(-c2nc(NC(=O)c3ccc(C)o3)cs2)cc1", "score": -1.1294564008712769, "best_so_far": -0.0064347474835813046}
+{"call": 5938, "smiles": "Cc1ccc(-c2csc(NC(=O)c3cnc(C)s3)n2)cc1", "score": -0.747002899646759, "best_so_far": -0.0064347474835813046}
+{"call": 5939, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.9048699140548706, "best_so_far": -0.0064347474835813046}
+{"call": 5940, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2800885438919067, "best_so_far": -0.0064347474835813046}
+{"call": 5941, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0367281436920166, "best_so_far": -0.0064347474835813046}
+{"call": 5942, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(F)nc1", "score": -0.9110453128814697, "best_so_far": -0.0064347474835813046}
+{"call": 5943, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(O)cc2O)CC1", "score": -0.9878477454185486, "best_so_far": -0.0064347474835813046}
+{"call": 5944, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "score": -0.6114315986633301, "best_so_far": -0.0064347474835813046}
+{"call": 5945, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -0.7445209622383118, "best_so_far": -0.0064347474835813046}
+{"call": 5946, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -0.7350441217422485, "best_so_far": -0.0064347474835813046}
+{"call": 5947, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -0.7300411462783813, "best_so_far": -0.0064347474835813046}
+{"call": 5948, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "score": -0.6031242609024048, "best_so_far": -0.0064347474835813046}
+{"call": 5949, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "score": -0.611414909362793, "best_so_far": -0.0064347474835813046}
+{"call": 5950, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "score": -0.7107805609703064, "best_so_far": -0.0064347474835813046}
+{"call": 5951, "smiles": "Cc1ccc(-c2nc(NC(=O)c3ccc(C)o3)cs2)cc1", "score": -1.1313921213150024, "best_so_far": -0.0064347474835813046}
+{"call": 5952, "smiles": "Cc1ccc(-c2csc(NC(=O)c3cnc(C)s3)n2)cc1", "score": -0.7849442362785339, "best_so_far": -0.0064347474835813046}
+{"call": 5953, "smiles": "Cc1ccc(-c2csc(NC(=O)c3ccc(C)o3)n2)cc1", "score": -1.0916308164596558, "best_so_far": -0.0064347474835813046}
+{"call": 5954, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3n[nH]c(C)n3)cs2)cc1", "score": -0.7538081407546997, "best_so_far": -0.0064347474835813046}
+{"call": 5955, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1", "score": -0.6575016975402832, "best_so_far": -0.0064347474835813046}
+{"call": 5956, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(Br)cc2O)CC1", "score": -0.7727282643318176, "best_so_far": -0.0064347474835813046}
+{"call": 5957, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "score": -0.6009625196456909, "best_so_far": -0.0064347474835813046}
+{"call": 5958, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1", "score": -0.6572281122207642, "best_so_far": -0.0064347474835813046}
+{"call": 5959, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -0.8188191652297974, "best_so_far": -0.0064347474835813046}
+{"call": 5960, "smiles": "Cc1cc(F)ccc1CN1CCN(C(=O)c2cocc2C)CC1", "score": -1.0028713941574097, "best_so_far": -0.0064347474835813046}
+{"call": 5961, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1", "score": -0.673906683921814, "best_so_far": -0.0064347474835813046}
+{"call": 5962, "smiles": "Cc1cscc1C(=O)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -0.7338109016418457, "best_so_far": -0.0064347474835813046}
+{"call": 5963, "smiles": "Cc1cc(F)ccc1C[NH+]1CCN(C(=O)c2cccn2C)CC1", "score": -1.011017918586731, "best_so_far": -0.0064347474835813046}
+{"call": 5964, "smiles": "Cn1cccc1C(=O)N1CC[NH+](Cc2cc(O)ccc2Cl)CC1", "score": -0.8773609399795532, "best_so_far": -0.0064347474835813046}
+{"call": 5965, "smiles": "Cn1cccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2F)CC1", "score": -0.7662810683250427, "best_so_far": -0.0064347474835813046}
+{"call": 5966, "smiles": "Cn1cccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.8475088477134705, "best_so_far": -0.0064347474835813046}
+{"call": 5967, "smiles": "Cn1cccc1C(=O)N1CC[NH+](Cc2ccc(O)cc2Cl)CC1", "score": -0.901489794254303, "best_so_far": -0.0064347474835813046}
+{"call": 5968, "smiles": "Cn1cccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2F)CC1", "score": -0.8355824947357178, "best_so_far": -0.0064347474835813046}
+{"call": 5969, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3cccn3C)CC2)c(Cl)c1", "score": -0.8309187293052673, "best_so_far": -0.0064347474835813046}
+{"call": 5970, "smiles": "Cn1cccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.8354925513267517, "best_so_far": -0.0064347474835813046}
+{"call": 5971, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cscc3C)CC2)o1", "score": -1.0047039985656738, "best_so_far": -0.0064347474835813046}
+{"call": 5972, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cscc3C)CC2)s1", "score": -0.8205360174179077, "best_so_far": -0.0064347474835813046}
+{"call": 5973, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cscc3C)CC2)s1", "score": -0.9280460476875305, "best_so_far": -0.0064347474835813046}
+{"call": 5974, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cscc3C)CC2)s1", "score": -0.827476441860199, "best_so_far": -0.0064347474835813046}
+{"call": 5975, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC[C@@H](N2CCOC2=O)C1", "score": -1.1082881689071655, "best_so_far": -0.0064347474835813046}
+{"call": 5976, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.9639573097229004, "best_so_far": -0.0064347474835813046}
+{"call": 5977, "smiles": "Nc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)c1", "score": -1.0587937831878662, "best_so_far": -0.0064347474835813046}
+{"call": 5978, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0926390886306763, "best_so_far": -0.0064347474835813046}
+{"call": 5979, "smiles": "O=C(N[C@@H]1CCO[C@@H]1c1ccccc1)C1CCC2(CC2)C1", "score": -1.5192748308181763, "best_so_far": -0.0064347474835813046}
+{"call": 5980, "smiles": "Cc1csc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)n1", "score": -0.9071885347366333, "best_so_far": -0.0064347474835813046}
+{"call": 5981, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0046526193618774, "best_so_far": -0.0064347474835813046}
+{"call": 5982, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.2866084575653076, "best_so_far": -0.0064347474835813046}
+{"call": 5983, "smiles": "CN(Cc1ccccc1)C(=O)N[C@@H]1CC[C@@H](O)C1", "score": -1.6550898551940918, "best_so_far": -0.0064347474835813046}
+{"call": 5984, "smiles": "CC(=O)Nc1ccc(C(=O)N2CCOC(C)(C)C2)cc1", "score": -1.561653733253479, "best_so_far": -0.0064347474835813046}
+{"call": 5985, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1ccccc1F", "score": -1.0405762195587158, "best_so_far": -0.0064347474835813046}
+{"call": 5986, "smiles": "Cc1cc(N)ccc1NC(=O)N1CCC[C@@H](c2ccccc2)C1", "score": -1.058936595916748, "best_so_far": -0.0064347474835813046}
+{"call": 5987, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3012127876281738, "best_so_far": -0.0064347474835813046}
+{"call": 5988, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2cccc(Cl)c2)CC1", "score": -1.172032117843628, "best_so_far": -0.0064347474835813046}
+{"call": 5989, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cn1", "score": -1.2493033409118652, "best_so_far": -0.0064347474835813046}
+{"call": 5990, "smiles": "O=C(N[C@@H]1CCCO[C@@H]1c1cccc(Br)c1)c1ccccc1O", "score": -1.0469075441360474, "best_so_far": -0.0064347474835813046}
+{"call": 5991, "smiles": "O=C(NCCc1ccc(F)cc1)N1CCOC2(CCC2)C1", "score": -1.5483157634735107, "best_so_far": -0.0064347474835813046}
+{"call": 5992, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)nc1", "score": -0.8040384650230408, "best_so_far": -0.0064347474835813046}
+{"call": 5993, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CC3CCOCC3)CC2)c(F)c1", "score": -1.0800282955169678, "best_so_far": -0.0064347474835813046}
+{"call": 5994, "smiles": "CS(=O)(=O)c1ccc(C[NH+]2CCN(c3ccc(F)cc3)CC2)s1", "score": -1.0526381731033325, "best_so_far": -0.0064347474835813046}
+{"call": 5995, "smiles": "Cc1nnc(N2CC[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)C2)s1", "score": -0.709858238697052, "best_so_far": -0.0064347474835813046}
+{"call": 5996, "smiles": "O=C(N[C@@H]1CCC(=O)N(c2ccccc2)C1)c1ccccc1", "score": -1.4090654850006104, "best_so_far": -0.0064347474835813046}
+{"call": 5997, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1Cl", "score": -0.9371041655540466, "best_so_far": -0.0064347474835813046}
+{"call": 5998, "smiles": "CCOc1ccc(NC(=O)c2cc(C)cs2)cc1", "score": -1.5926389694213867, "best_so_far": -0.0064347474835813046}
+{"call": 5999, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)o1", "score": -0.9260523319244385, "best_so_far": -0.0064347474835813046}
+{"call": 6000, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.2410881519317627, "best_so_far": -0.0064347474835813046}
+{"call": 6001, "smiles": "c1cc(N2CCCC2)ccc1C[NH+]1CCC(N2CCOCC2)CC1", "score": -1.3302478790283203, "best_so_far": -0.0064347474835813046}
+{"call": 6002, "smiles": "O=C(Nc1ccc(-c2cccs2)cc1)c1cc2ccccc2s1", "score": -1.0044411420822144, "best_so_far": -0.0064347474835813046}
+{"call": 6003, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "score": -1.1251956224441528, "best_so_far": -0.0064347474835813046}
+{"call": 6004, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)no1", "score": -1.0170975923538208, "best_so_far": -0.0064347474835813046}
+{"call": 6005, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Br)cc3)ccc2o1", "score": -0.9915059208869934, "best_so_far": -0.0064347474835813046}
+{"call": 6006, "smiles": "O=C(CCc1ccccc1)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.5899134874343872, "best_so_far": -0.0064347474835813046}
+{"call": 6007, "smiles": "O=C(NC[C@@H]1CCC[NH+]2CCC[C@@H]12)c1cccc2c1CCCC2", "score": -0.819385826587677, "best_so_far": -0.0064347474835813046}
+{"call": 6008, "smiles": "O=C(N[C@@H]1CC[C@H]([NH+]2CCCC2)C1)c1ccc(F)c(F)c1", "score": -0.918158233165741, "best_so_far": -0.0064347474835813046}
+{"call": 6009, "smiles": "CN1CCC2(C1)CN(C(=O)NCC1CCCCC1)CCO2", "score": -1.5720853805541992, "best_so_far": -0.0064347474835813046}
+{"call": 6010, "smiles": "C[NH+]1CCC[C@@H](c2nsc(NC(=O)CCC3CCC3)n2)C1", "score": -0.9826065897941589, "best_so_far": -0.0064347474835813046}
+{"call": 6011, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.7039701342582703, "best_so_far": -0.0064347474835813046}
+{"call": 6012, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(O)cc2)C1)c1ccc(Br)cn1", "score": -1.0248664617538452, "best_so_far": -0.0064347474835813046}
+{"call": 6013, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8928581476211548, "best_so_far": -0.0064347474835813046}
+{"call": 6014, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.130552053451538, "best_so_far": -0.0064347474835813046}
+{"call": 6015, "smiles": "C=C(C)C(=O)Nc1ccc(Cc2ccc(Br)cc2)cc1", "score": -1.241749882698059, "best_so_far": -0.0064347474835813046}
+{"call": 6016, "smiles": "C[C@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9570996165275574, "best_so_far": -0.0064347474835813046}
+{"call": 6017, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0841035842895508, "best_so_far": -0.0064347474835813046}
+{"call": 6018, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)no1", "score": -1.2609537839889526, "best_so_far": -0.0064347474835813046}
+{"call": 6019, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9418410658836365, "best_so_far": -0.0064347474835813046}
+{"call": 6020, "smiles": "O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Cl)c(F)c1", "score": -0.6085576415061951, "best_so_far": -0.0064347474835813046}
+{"call": 6021, "smiles": "Cc1ccc([C@H]2OCC[C@@H]2NC(=O)c2ccc(C)s2)cc1", "score": -1.1945827007293701, "best_so_far": -0.0064347474835813046}
+{"call": 6022, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2)C1", "score": -1.2160598039627075, "best_so_far": -0.0064347474835813046}
+{"call": 6023, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.143545150756836, "best_so_far": -0.0064347474835813046}
+{"call": 6024, "smiles": "CS(=O)(=O)c1cccc(C(=O)N2CCCC[C@H]2c2ccccc2)c1", "score": -1.1468572616577148, "best_so_far": -0.0064347474835813046}
+{"call": 6025, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9786854386329651, "best_so_far": -0.0064347474835813046}
+{"call": 6026, "smiles": "C[C@@H]1CN(c2ccc(OCc3ccccc3)cc2)C[C@@H](C)O1", "score": -1.5135104656219482, "best_so_far": -0.0064347474835813046}
+{"call": 6027, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8474280834197998, "best_so_far": -0.0064347474835813046}
+{"call": 6028, "smiles": "O=C(NCc1ccccc1)Nc1ccc(Cl)cc1", "score": -1.6241881847381592, "best_so_far": -0.0064347474835813046}
+{"call": 6029, "smiles": "O=C(NC1CC(c2cccc(Cl)c2)C1)c1cccc(O)c1", "score": -1.151924967765808, "best_so_far": -0.0064347474835813046}
+{"call": 6030, "smiles": "O=C(Cc1ccccc1Cl)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.4588756561279297, "best_so_far": -0.0064347474835813046}
+{"call": 6031, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0751675367355347, "best_so_far": -0.0064347474835813046}
+{"call": 6032, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5085877180099487, "best_so_far": -0.0064347474835813046}
+{"call": 6033, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cc1", "score": -1.4669944047927856, "best_so_far": -0.0064347474835813046}
+{"call": 6034, "smiles": "Cc1cnccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9536011219024658, "best_so_far": -0.0064347474835813046}
+{"call": 6035, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1265285015106201, "best_so_far": -0.0064347474835813046}
+{"call": 6036, "smiles": "CC1CCN(C(=O)NCCc2ccc3c(c2)OCO3)CC1", "score": -1.4945597648620605, "best_so_far": -0.0064347474835813046}
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+{"call": 6039, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H](C(N)=O)C2)cc1F", "score": -0.9817604422569275, "best_so_far": -0.0064347474835813046}
+{"call": 6040, "smiles": "C[C@@H]1C[NH+](CCNC(=O)c2ccc(Cl)c(Cl)c2)CCCO1", "score": -1.0226173400878906, "best_so_far": -0.0064347474835813046}
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+{"call": 6082, "smiles": "CC(C)C[NH+]1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1", "score": -0.8434140682220459, "best_so_far": -0.0064347474835813046}
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+{"call": 6085, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -0.9758146405220032, "best_so_far": -0.0064347474835813046}
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+{"call": 6093, "smiles": "O=C(NC[C@H](O)c1ccc(F)cc1)c1ccc(O)cc1F", "score": -1.1278324127197266, "best_so_far": -0.0064347474835813046}
+{"call": 6094, "smiles": "O=C(NC[C@@H](O)c1ccc(Br)cc1)c1ccc(Cl)cc1F", "score": -0.8647147417068481, "best_so_far": -0.0064347474835813046}
+{"call": 6095, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.0068570375442505, "best_so_far": -0.0064347474835813046}
+{"call": 6096, "smiles": "Nc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.0089651346206665, "best_so_far": -0.0064347474835813046}
+{"call": 6097, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Br)CC1", "score": -1.0060384273529053, "best_so_far": -0.0064347474835813046}
+{"call": 6098, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9273715615272522, "best_so_far": -0.0064347474835813046}
+{"call": 6099, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@H]1Cc2ccccc2O1", "score": -1.0081826448440552, "best_so_far": -0.0064347474835813046}
+{"call": 6100, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.9315891265869141, "best_so_far": -0.0064347474835813046}
+{"call": 6101, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccn2n1", "score": -0.8807368874549866, "best_so_far": -0.0064347474835813046}
+{"call": 6102, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9947681427001953, "best_so_far": -0.0064347474835813046}
+{"call": 6103, "smiles": "[NH2+]C1CCN(C(=O)c2ccc(NCC(F)(F)F)cc2)CC1", "score": -0.9917392134666443, "best_so_far": -0.0064347474835813046}
+{"call": 6104, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0101374387741089, "best_so_far": -0.0064347474835813046}
+{"call": 6105, "smiles": "O=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2", "score": -1.305678129196167, "best_so_far": -0.0064347474835813046}
+{"call": 6106, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0286136865615845, "best_so_far": -0.0064347474835813046}
+{"call": 6107, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -0.9476180672645569, "best_so_far": -0.0064347474835813046}
+{"call": 6108, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)c(F)c3)C[C@@H]2C)no1", "score": -0.5876064896583557, "best_so_far": -0.0064347474835813046}
+{"call": 6109, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cn1", "score": -1.1376519203186035, "best_so_far": -0.0064347474835813046}
+{"call": 6110, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.262760877609253, "best_so_far": -0.0064347474835813046}
+{"call": 6111, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccsc3)CC2)cc1", "score": -1.1482983827590942, "best_so_far": -0.0064347474835813046}
+{"call": 6112, "smiles": "Brc1ccc(C[NH+]2CCN(Cc3ccc(I)cc3)CC2)cc1", "score": -1.0769312381744385, "best_so_far": -0.0064347474835813046}
+{"call": 6113, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.0790809392929077, "best_so_far": -0.0064347474835813046}
+{"call": 6114, "smiles": "CC1(C)CC(C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1", "score": -1.5045422315597534, "best_so_far": -0.0064347474835813046}
+{"call": 6115, "smiles": "C[C@H](CNC(=O)C(C)(C)C)C(=O)N1CCCC2(CCCCC2)C1", "score": -1.160691261291504, "best_so_far": -0.0064347474835813046}
+{"call": 6116, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1Br", "score": -0.3940594792366028, "best_so_far": -0.0064347474835813046}
+{"call": 6117, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.0223170518875122, "best_so_far": -0.0064347474835813046}
+{"call": 6118, "smiles": "CCOc1ccccc1NC(=O)c1cnn(C)c1", "score": -1.6047104597091675, "best_so_far": -0.0064347474835813046}
+{"call": 6119, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCCC[C@H]1c1ccccc1", "score": -0.9871084094047546, "best_so_far": -0.0064347474835813046}
+{"call": 6120, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.151489496231079, "best_so_far": -0.0064347474835813046}
+{"call": 6121, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.03765070438385, "best_so_far": -0.0064347474835813046}
+{"call": 6122, "smiles": "CCCCC(=O)N(CC(O)=Nc1ccc(C)cn1)c1ccc(F)cc1", "score": -1.1237982511520386, "best_so_far": -0.0064347474835813046}
+{"call": 6123, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1", "score": -1.1852763891220093, "best_so_far": -0.0064347474835813046}
+{"call": 6124, "smiles": "Cc1ccc(NC(=O)N2CCC(C(C)(C)C)CC2)c(O)c1", "score": -1.0640735626220703, "best_so_far": -0.0064347474835813046}
+{"call": 6125, "smiles": "C[C@H](C(=O)Nc1ccc(-c2nnnn2C)cc1)c1ccccc1", "score": -0.9393069744110107, "best_so_far": -0.0064347474835813046}
+{"call": 6126, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.107928991317749, "best_so_far": -0.0064347474835813046}
+{"call": 6127, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1816792488098145, "best_so_far": -0.0064347474835813046}
+{"call": 6128, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCOCC3)C2)s1", "score": -1.5353150367736816, "best_so_far": -0.0064347474835813046}
+{"call": 6129, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.33304905891418457, "best_so_far": -0.0064347474835813046}
+{"call": 6130, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CC[NH+](Cc2ccco2)CC1", "score": -1.2211447954177856, "best_so_far": -0.0064347474835813046}
+{"call": 6131, "smiles": "C[C@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)c1ccccc1", "score": -1.04477059841156, "best_so_far": -0.0064347474835813046}
+{"call": 6132, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3conc3C)C2=O)cc1", "score": -1.0540510416030884, "best_so_far": -0.0064347474835813046}
+{"call": 6133, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@H](O)Cc1ccccc1", "score": -1.5386607646942139, "best_so_far": -0.0064347474835813046}
+{"call": 6134, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2cccc(N)c2)cc1", "score": -1.528831958770752, "best_so_far": -0.0064347474835813046}
+{"call": 6135, "smiles": "Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.7275477647781372, "best_so_far": -0.0064347474835813046}
+{"call": 6136, "smiles": "O=C(c1ccc2ncc(Cl)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5051236152648926, "best_so_far": -0.0064347474835813046}
+{"call": 6137, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc12", "score": -0.5093159675598145, "best_so_far": -0.0064347474835813046}
+{"call": 6138, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5216749906539917, "best_so_far": -0.0064347474835813046}
+{"call": 6139, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1N", "score": -0.811922550201416, "best_so_far": -0.0064347474835813046}
+{"call": 6140, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3879011571407318, "best_so_far": -0.0064347474835813046}
+{"call": 6141, "smiles": "O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.37279894948005676, "best_so_far": -0.0064347474835813046}
+{"call": 6142, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.7223700881004333, "best_so_far": -0.0064347474835813046}
+{"call": 6143, "smiles": "C[C@@H](C(=O)Nc1csc(-c2ccc(F)c(Cl)c2)n1)C(F)(F)F", "score": -0.4020080864429474, "best_so_far": -0.0064347474835813046}
+{"call": 6144, "smiles": "C[C@@H]1CN(C(=O)Cc2cc(-c3ccc(F)cc3N)no2)C[C@@H](C)O1", "score": -0.7992602586746216, "best_so_far": -0.0064347474835813046}
+{"call": 6145, "smiles": "C[C@@H]1CN(C(=O)Cc2noc(-c3ccc(F)cc3F)n2)C[C@H](C)O1", "score": -0.58924400806427, "best_so_far": -0.0064347474835813046}
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+{"call": 6147, "smiles": "C[C@H](C(=O)Nc1cn(C)nc1-c1ccc(F)cc1)C(C)(C)C", "score": -0.7243342399597168, "best_so_far": -0.0064347474835813046}
+{"call": 6148, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0745326280593872, "best_so_far": -0.0064347474835813046}
+{"call": 6149, "smiles": "CC1(C(=O)Nc2ccc(N3CCOCC3)cc2)CCCCCC1", "score": -1.4974945783615112, "best_so_far": -0.0064347474835813046}
+{"call": 6150, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.1587706804275513, "best_so_far": -0.0064347474835813046}
+{"call": 6151, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.903529942035675, "best_so_far": -0.0064347474835813046}
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+{"call": 6153, "smiles": "CN1C(=O)CC[C@@H]1C(=O)N[C@@H]1CCO[C@@H](C2CCCCC2)C1", "score": -1.1905126571655273, "best_so_far": -0.0064347474835813046}
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+{"call": 6155, "smiles": "C[C@@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2171549797058105, "best_so_far": -0.0064347474835813046}
+{"call": 6156, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0248119831085205, "best_so_far": -0.0064347474835813046}
+{"call": 6157, "smiles": "C[C@@H]1CCCN(C(=O)NC2CCN(c3ccccc3F)CC2)C1", "score": -0.9660670757293701, "best_so_far": -0.0064347474835813046}
+{"call": 6158, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1F", "score": -0.8220486640930176, "best_so_far": -0.0064347474835813046}
+{"call": 6159, "smiles": "Cc1ccccc1NC(=O)c1ccccc1N1CCO[C@H](C)C1", "score": -1.1521718502044678, "best_so_far": -0.0064347474835813046}
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+{"call": 6179, "smiles": "C[NH+]1CCN(C(=O)CCc2csc(-c3ccc(Cl)c(F)c3)n2)CC1", "score": -0.5210127830505371, "best_so_far": -0.0064347474835813046}
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+{"call": 6181, "smiles": "O=C(CCCO)NCc1csc(-c2ccc(F)c(F)c2)n1", "score": -1.1004782915115356, "best_so_far": -0.0064347474835813046}
+{"call": 6182, "smiles": "C[NH+]1CCN(C(=O)CCc2csc(-c3ccc(F)c(F)c3)n2)CC1", "score": -0.5724446773529053, "best_so_far": -0.0064347474835813046}
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+{"call": 6185, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1376665830612183, "best_so_far": -0.0064347474835813046}
+{"call": 6186, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21", "score": -0.6044546365737915, "best_so_far": -0.0064347474835813046}
+{"call": 6187, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.556240439414978, "best_so_far": -0.0064347474835813046}
+{"call": 6188, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.052231788635254, "best_so_far": -0.0064347474835813046}
+{"call": 6189, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5318257808685303, "best_so_far": -0.0064347474835813046}
+{"call": 6190, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.6756479740142822, "best_so_far": -0.0064347474835813046}
+{"call": 6191, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1", "score": -1.2088546752929688, "best_so_far": -0.0064347474835813046}
+{"call": 6192, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.185251235961914, "best_so_far": -0.0064347474835813046}
+{"call": 6193, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.4731811285018921, "best_so_far": -0.0064347474835813046}
+{"call": 6194, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccnc2)CC1", "score": -1.045143723487854, "best_so_far": -0.0064347474835813046}
+{"call": 6195, "smiles": "C[C@@H]1CN(C(=O)Cc2noc(-c3ccc(F)cc3F)n2)C[C@@H](C)O1", "score": -0.6593818664550781, "best_so_far": -0.0064347474835813046}
+{"call": 6196, "smiles": "Cc1ccc(-c2nc(CC(=O)N3C[C@@H](C)O[C@H](C)C3)cs2)c(C)c1", "score": -0.711961030960083, "best_so_far": -0.0064347474835813046}
+{"call": 6197, "smiles": "C[C@@H]1CN(C(=O)Cc2noc(-c3ccc(F)cc3N)n2)C[C@H](C)O1", "score": -0.611552894115448, "best_so_far": -0.0064347474835813046}
+{"call": 6198, "smiles": "Cc1cc(F)ccc1-c1nc(CC(=O)N2C[C@@H](C)O[C@@H](C)C2)cs1", "score": -0.63370680809021, "best_so_far": -0.0064347474835813046}
+{"call": 6199, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1O", "score": -0.6044958829879761, "best_so_far": -0.0064347474835813046}
+{"call": 6200, "smiles": "O=C(c1ccc(Cl)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.46565279364585876, "best_so_far": -0.0064347474835813046}
+{"call": 6201, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.49892422556877136, "best_so_far": -0.0064347474835813046}
+{"call": 6202, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1N", "score": -0.5089473128318787, "best_so_far": -0.0064347474835813046}
+{"call": 6203, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1O", "score": -0.5901033282279968, "best_so_far": -0.0064347474835813046}
+{"call": 6204, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.2796611785888672, "best_so_far": -0.0064347474835813046}
+{"call": 6205, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.2783437669277191, "best_so_far": -0.0064347474835813046}
+{"call": 6206, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4728647768497467, "best_so_far": -0.0064347474835813046}
+{"call": 6207, "smiles": "Cc1nc(CC(=O)N2CCN(c3ccc(F)cc3F)C[C@H]2C)cs1", "score": -0.3616470992565155, "best_so_far": -0.0064347474835813046}
+{"call": 6208, "smiles": "Cc1nc(CC(=O)N2CCN(c3ccc(F)cc3F)C[C@@H]2C)cs1", "score": -0.3665928840637207, "best_so_far": -0.0064347474835813046}
+{"call": 6209, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3F)C[C@@H]2C)o1", "score": -0.6643491387367249, "best_so_far": -0.0064347474835813046}
+{"call": 6210, "smiles": "Cc1nc(CC(=O)N2CCN(c3ccc(F)cc3F)C[C@@H]2C)cs1", "score": -0.4625285267829895, "best_so_far": -0.0064347474835813046}
+{"call": 6211, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.39719903469085693, "best_so_far": -0.0064347474835813046}
+{"call": 6212, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.51549232006073, "best_so_far": -0.0064347474835813046}
+{"call": 6213, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1F", "score": -0.3368411362171173, "best_so_far": -0.0064347474835813046}
+{"call": 6214, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)ccc1F", "score": -0.5432727336883545, "best_so_far": -0.0064347474835813046}
+{"call": 6215, "smiles": "C[C@H]1CN(c2ccc(F)c(F)c2)CCN1C(=O)Cc1cnn(C)c1", "score": -0.5211148262023926, "best_so_far": -0.0064347474835813046}
+{"call": 6216, "smiles": "Cc1nc(CC(=O)N2CCN(c3ccc(F)c(F)c3)C[C@@H]2C)cs1", "score": -0.38618403673171997, "best_so_far": -0.0064347474835813046}
+{"call": 6217, "smiles": "Cc1nc(CC(=O)N2CCN(c3ccc(Cl)c(F)c3)C[C@@H]2C)cs1", "score": -0.3954077363014221, "best_so_far": -0.0064347474835813046}
+{"call": 6218, "smiles": "C[C@@H]1CN(c2ccc(Cl)c(F)c2)CCN1C(=O)Cc1cnn(C)c1", "score": -0.5780466198921204, "best_so_far": -0.0064347474835813046}
+{"call": 6219, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608578383922577, "best_so_far": -0.0064347474835813046}
+{"call": 6220, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(O)ccc4c3)CC2)cc1", "score": -0.7442744374275208, "best_so_far": -0.0064347474835813046}
+{"call": 6221, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46085140109062195, "best_so_far": -0.0064347474835813046}
+{"call": 6222, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5417155623435974, "best_so_far": -0.0064347474835813046}
+{"call": 6223, "smiles": "Nc1ccc(F)c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.431071937084198, "best_so_far": -0.0064347474835813046}
+{"call": 6224, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c(F)c1", "score": -0.47585350275039673, "best_so_far": -0.0064347474835813046}
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+{"call": 6227, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.48064959049224854, "best_so_far": -0.0064347474835813046}
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+{"call": 6230, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Br)c(Cl)c2)CC1", "score": -0.2632932960987091, "best_so_far": -0.0064347474835813046}
+{"call": 6231, "smiles": "O=C(COc1ccc(Br)cc1)Nc1cc(F)c(F)cc1F", "score": -0.9085288047790527, "best_so_far": -0.0064347474835813046}
+{"call": 6232, "smiles": "O=C(CC1CCCC1)N[C@@H]1CCN(c2ccc(Br)cc2)C1", "score": -1.2366639375686646, "best_so_far": -0.0064347474835813046}
+{"call": 6233, "smiles": "COc1ccc(CNC(=O)[C@@H]2CC[C@@H](F)C2)cc1", "score": -1.5894726514816284, "best_so_far": -0.0064347474835813046}
+{"call": 6234, "smiles": "O=C(c1cc2ccccc2o1)N1CCN(Cc2cccs2)CC1", "score": -1.1697640419006348, "best_so_far": -0.0064347474835813046}
+{"call": 6235, "smiles": "Nc1ccc(-c2ccccc2)c(NCc2ccc(Br)cc2)c1", "score": -1.0878403186798096, "best_so_far": -0.0064347474835813046}
+{"call": 6236, "smiles": "c1ccc(C[NH+]2CC[C@@]3(CC[NH+]3Cc3ccccc3)C2)cc1", "score": -1.5668848752975464, "best_so_far": -0.0064347474835813046}
+{"call": 6237, "smiles": "CN(Cc1ccc(Br)cc1)C(=O)NC1CCCC1", "score": -1.5117300748825073, "best_so_far": -0.0064347474835813046}
+{"call": 6238, "smiles": "CCC[C@H]1CCC[NH+]1C1CCN(C(=O)c2ccc(C)nc2)CC1", "score": -0.9518812298774719, "best_so_far": -0.0064347474835813046}
+{"call": 6239, "smiles": "O=C(NC1CCCC1)[C@]1(F)CCN(c2ccc(Br)cc2)C1", "score": -1.1585041284561157, "best_so_far": -0.0064347474835813046}
+{"call": 6240, "smiles": "O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1ccco1", "score": -1.1139146089553833, "best_so_far": -0.0064347474835813046}
+{"call": 6241, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9896958470344543, "best_so_far": -0.0064347474835813046}
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+{"call": 6244, "smiles": "O=C(Nc1ccccc1O)c1ccc(F)cc1", "score": -1.6618367433547974, "best_so_far": -0.0064347474835813046}
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+{"call": 6246, "smiles": "Cc1cc(C(=O)Nc2ccccc2N2CCCCC2)c(F)cn1", "score": -0.8434360027313232, "best_so_far": -0.0064347474835813046}
+{"call": 6247, "smiles": "Cc1cccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "score": -1.3876248598098755, "best_so_far": -0.0064347474835813046}
+{"call": 6248, "smiles": "Cc1ccc(N2CCC[C@@H](NC(=O)c3ccccc3C)C2)cc1", "score": -1.1011385917663574, "best_so_far": -0.0064347474835813046}
+{"call": 6249, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0734142065048218, "best_so_far": -0.0064347474835813046}
+{"call": 6250, "smiles": "O=C(CC1CCOCC1)N[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.4804576635360718, "best_so_far": -0.0064347474835813046}
+{"call": 6251, "smiles": "CCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(C)c(Cl)c2)CC1", "score": -0.6971074342727661, "best_so_far": -0.0064347474835813046}
+{"call": 6252, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.297329306602478, "best_so_far": -0.0064347474835813046}
+{"call": 6253, "smiles": "Cc1ccc(CNC(=O)N[C@@H]2CCOC[C@H]2O)s1", "score": -1.588897466659546, "best_so_far": -0.0064347474835813046}
+{"call": 6254, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -1.1470229625701904, "best_so_far": -0.0064347474835813046}
+{"call": 6255, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(c2cccc(Cl)c2)CC1", "score": -0.8580065965652466, "best_so_far": -0.0064347474835813046}
+{"call": 6256, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.010230541229248, "best_so_far": -0.0064347474835813046}
+{"call": 6257, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6976358890533447, "best_so_far": -0.0064347474835813046}
+{"call": 6258, "smiles": "O=C(Nc1cc(-c2ccccc2)[nH]n1)[C@@H]1CCC(F)(F)C1", "score": -1.112178087234497, "best_so_far": -0.0064347474835813046}
+{"call": 6259, "smiles": "O=C(NC[C@H]1CCCCO1)Nc1cccc(Br)c1", "score": -1.5756142139434814, "best_so_far": -0.0064347474835813046}
+{"call": 6260, "smiles": "CC1(C)CN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.5500388145446777, "best_so_far": -0.0064347474835813046}
+{"call": 6261, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(O)cc2)C1", "score": -1.238999366760254, "best_so_far": -0.0064347474835813046}
+{"call": 6262, "smiles": "c1ccc(-c2noc(C[NH2+]C3CCC4(CCO4)CC3)n2)cc1", "score": -1.50644850730896, "best_so_far": -0.0064347474835813046}
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+{"call": 6265, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9954877495765686, "best_so_far": -0.0064347474835813046}
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+{"call": 6267, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3624401092529297, "best_so_far": -0.0064347474835813046}
+{"call": 6268, "smiles": "Cc1cc(OCc2ccccc2)nc(-c2ccc(Cl)cc2)n1", "score": -1.0464609861373901, "best_so_far": -0.0064347474835813046}
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+{"call": 6271, "smiles": "CC1CN(Cc2ccc(Oc3ccccc3)cc2)CC(C)N1", "score": -1.4532673358917236, "best_so_far": -0.0064347474835813046}
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+{"call": 6273, "smiles": "CC1CN(Cc2ccc(Nc3ccccc3)cc2)CC(C)O1", "score": -1.5163171291351318, "best_so_far": -0.0064347474835813046}
+{"call": 6274, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1", "score": -1.398460865020752, "best_so_far": -0.0064347474835813046}
+{"call": 6275, "smiles": "Cc1cnc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)s1", "score": -0.9193233847618103, "best_so_far": -0.0064347474835813046}
+{"call": 6276, "smiles": "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(O)cc3)C2)s1", "score": -0.9265182018280029, "best_so_far": -0.0064347474835813046}
+{"call": 6277, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.1056383848190308, "best_so_far": -0.0064347474835813046}
+{"call": 6278, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3I)cc2)nc1", "score": -0.8834930062294006, "best_so_far": -0.0064347474835813046}
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+{"call": 6280, "smiles": "CC(=O)c1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1", "score": -1.083333134651184, "best_so_far": -0.0064347474835813046}
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+{"call": 6282, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1Cl", "score": -0.8852930068969727, "best_so_far": -0.0064347474835813046}
+{"call": 6283, "smiles": "C[C@@H]1CC[C@@H](NC(=O)COC[C@@H]2CCCCO2)C1", "score": -1.682778239250183, "best_so_far": -0.0064347474835813046}
+{"call": 6284, "smiles": "CC(C)(C)CCSCCNC(=O)c1ccccc1", "score": -1.6563787460327148, "best_so_far": -0.0064347474835813046}
+{"call": 6285, "smiles": "O=C(Nc1ccccc1OCCCCl)C1CCCCC1", "score": -1.5961403846740723, "best_so_far": -0.0064347474835813046}
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+{"call": 6288, "smiles": "O=C([O-])[C@@H]1CCC[C@H]1C(=O)N1CCC(c2ccccc2)CC1", "score": -1.1420024633407593, "best_so_far": -0.0064347474835813046}
+{"call": 6289, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)C1", "score": -0.9072544574737549, "best_so_far": -0.0064347474835813046}
+{"call": 6290, "smiles": "O=C1C[C@@H](NC(=O)N2CCC[C@H](c3ccccc3)C2)CCN1", "score": -1.3179621696472168, "best_so_far": -0.0064347474835813046}
+{"call": 6291, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0347096920013428, "best_so_far": -0.0064347474835813046}
+{"call": 6292, "smiles": "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6953524947166443, "best_so_far": -0.0064347474835813046}
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+{"call": 6294, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.993598997592926, "best_so_far": -0.0064347474835813046}
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+{"call": 6298, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ncccc1F", "score": -0.9686160683631897, "best_so_far": -0.0064347474835813046}
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+{"call": 6315, "smiles": "Cc1ccc(CNC(=O)N2CCc3sc(C)nc3C2)cc1", "score": -0.9112687110900879, "best_so_far": -0.0064347474835813046}
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+{"call": 6319, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1", "score": -1.0480735301971436, "best_so_far": -0.0064347474835813046}
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+{"call": 6393, "smiles": "C[C@]1(C#N)CCCN(c2nnc(-c3ccccc3)n2-c2ccccc2)C1", "score": -0.8009637594223022, "best_so_far": -0.0064347474835813046}
+{"call": 6394, "smiles": "c1ccc(Cc2sc(-c3ccccc3)nc2-c2ccccc2)cc1", "score": -1.099307894706726, "best_so_far": -0.0064347474835813046}
+{"call": 6395, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)n[nH]1", "score": -1.0287184715270996, "best_so_far": -0.0064347474835813046}
+{"call": 6396, "smiles": "CC(C(O)=NCCCOCc1ccccc1)c1ccc(O)cc1", "score": -1.514491319656372, "best_so_far": -0.0064347474835813046}
+{"call": 6397, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "score": -0.9173853397369385, "best_so_far": -0.0064347474835813046}
+{"call": 6398, "smiles": "O=C(Nc1cccc(-c2ccccc2)n1)c1ccc(Cl)cc1F", "score": -0.9427776336669922, "best_so_far": -0.0064347474835813046}
+{"call": 6399, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(F)c1", "score": -1.1047263145446777, "best_so_far": -0.0064347474835813046}
+{"call": 6400, "smiles": "C[C@@H]1CCC[C@H](C)[NH+]1Cc1ccccc1", "score": -1.7017123699188232, "best_so_far": -0.0064347474835813046}
+{"call": 6401, "smiles": "O=C([C@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.1868624687194824, "best_so_far": -0.0064347474835813046}
+{"call": 6402, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)N1CCC[C@H]1c1ccccc1", "score": -1.164119005203247, "best_so_far": -0.0064347474835813046}
+{"call": 6403, "smiles": "O=C(C1CCc2ccccc2CC1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6606588959693909, "best_so_far": -0.0064347474835813046}
+{"call": 6404, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.7482615113258362, "best_so_far": -0.0064347474835813046}
+{"call": 6405, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.14127779006958, "best_so_far": -0.0064347474835813046}
+{"call": 6406, "smiles": "O=C(c1ccc(Br)cc1O)N1CCC[C@H](Cc2ccccc2)C1", "score": -0.993222713470459, "best_so_far": -0.0064347474835813046}
+{"call": 6407, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3O)CC2)cc1", "score": -1.210253119468689, "best_so_far": -0.0064347474835813046}
+{"call": 6408, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.1309971809387207, "best_so_far": -0.0064347474835813046}
+{"call": 6409, "smiles": "O=C(C1CCCCCC1)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.4097756147384644, "best_so_far": -0.0064347474835813046}
+{"call": 6410, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.1182146072387695, "best_so_far": -0.0064347474835813046}
+{"call": 6411, "smiles": "O=C(c1ccc(Br)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.9409158825874329, "best_so_far": -0.0064347474835813046}
+{"call": 6412, "smiles": "Cc1nc(CN2CC[NH+](CCc3ccc(F)cc3)CC2)cs1", "score": -1.1090127229690552, "best_so_far": -0.0064347474835813046}
+{"call": 6413, "smiles": "O=C1Cc2cc(N3CC[NH+](Cc4ccc(F)cc4)CC3)ccc2N1", "score": -0.9110835194587708, "best_so_far": -0.0064347474835813046}
+{"call": 6414, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1772236824035645, "best_so_far": -0.0064347474835813046}
+{"call": 6415, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)NC2CCCCC2)C1", "score": -1.644394874572754, "best_so_far": -0.0064347474835813046}
+{"call": 6416, "smiles": "CC1CN(c2ccc(OCC3CCCCC3)cc2)CC(C)N1", "score": -1.2826801538467407, "best_so_far": -0.0064347474835813046}
+{"call": 6417, "smiles": "Cc1cc(C[NH+]2CCN(CC3CCCCC3)CC2)ccc1Cl", "score": -1.131582498550415, "best_so_far": -0.0064347474835813046}
+{"call": 6418, "smiles": "O=C(NC[C@@H]1CCCCO1)N1CC[C@H](O)C2(CCCC2)C1", "score": -1.5497952699661255, "best_so_far": -0.0064347474835813046}
+{"call": 6419, "smiles": "CC(C)C(=O)N1CCC(Cc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8656927347183228, "best_so_far": -0.0064347474835813046}
+{"call": 6420, "smiles": "c1ccc(-c2ccc(C[NH+]3CCN(c4ccccc4)CC3)s2)cc1", "score": -1.2484132051467896, "best_so_far": -0.0064347474835813046}
+{"call": 6421, "smiles": "Clc1ccc(-c2ccc(NCc3ccc(Br)cc3)nc2)cc1", "score": -0.9630525708198547, "best_so_far": -0.0064347474835813046}
+{"call": 6422, "smiles": "Clc1ccc(CNc2ccccc2-c2cccc(Cl)c2)cc1", "score": -1.0283132791519165, "best_so_far": -0.0064347474835813046}
+{"call": 6423, "smiles": "O=C(c1ccc(F)cc1)N1CCC([NH+]2CCC3(CCCCC3)CC2)CC1", "score": -0.9290185570716858, "best_so_far": -0.0064347474835813046}
+{"call": 6424, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.1392438411712646, "best_so_far": -0.0064347474835813046}
+{"call": 6425, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4366582930088043, "best_so_far": -0.0064347474835813046}
+{"call": 6426, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5183107852935791, "best_so_far": -0.0064347474835813046}
+{"call": 6427, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(N)cc4)CC3)ccc21", "score": -0.5412876009941101, "best_so_far": -0.0064347474835813046}
+{"call": 6428, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.020862102508545, "best_so_far": -0.0064347474835813046}
+{"call": 6429, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2854500412940979, "best_so_far": -0.0064347474835813046}
+{"call": 6430, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(N)ccc4c3)CC2)cc1", "score": -0.5542570352554321, "best_so_far": -0.0064347474835813046}
+{"call": 6431, "smiles": "O=[N+]([O-])c1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1", "score": -0.840669572353363, "best_so_far": -0.0064347474835813046}
+{"call": 6432, "smiles": "N#CC1CCN(c2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)CC1", "score": -0.49928274750709534, "best_so_far": -0.0064347474835813046}
+{"call": 6433, "smiles": "c1ccc(-c2nnc(N3CCOC4(CCCC4)C3)n2-c2ccccc2)cc1", "score": -1.0988540649414062, "best_so_far": -0.0064347474835813046}
+{"call": 6434, "smiles": "C[C@@]1(C#N)CCCN(c2nnc(-c3ccccc3)n2-c2ccccc2)C1", "score": -0.7941218018531799, "best_so_far": -0.0064347474835813046}
+{"call": 6435, "smiles": "CC(C)C(=O)N1CC[NH+](Cc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9045902490615845, "best_so_far": -0.0064347474835813046}
+{"call": 6436, "smiles": "CC(C)C(=O)N1CC[NH+](Cc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8453214764595032, "best_so_far": -0.0064347474835813046}
+{"call": 6437, "smiles": "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "score": -0.9530189037322998, "best_so_far": -0.0064347474835813046}
+{"call": 6438, "smiles": "Fc1cc(Br)cc(NCc2ccc(-c3nn[n-]n3)cc2)c1F", "score": -0.46152496337890625, "best_so_far": -0.0064347474835813046}
+{"call": 6439, "smiles": "O=C([C@H]1CC=CCC1)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.3349889516830444, "best_so_far": -0.0064347474835813046}
+{"call": 6440, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2164859771728516, "best_so_far": -0.0064347474835813046}
+{"call": 6441, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cc1", "score": -1.035455584526062, "best_so_far": -0.0064347474835813046}
+{"call": 6442, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.2498048543930054, "best_so_far": -0.0064347474835813046}
+{"call": 6443, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8997163772583008, "best_so_far": -0.0064347474835813046}
+{"call": 6444, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.1707853078842163, "best_so_far": -0.0064347474835813046}
+{"call": 6445, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1O", "score": -1.0021353960037231, "best_so_far": -0.0064347474835813046}
+{"call": 6446, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Br", "score": -0.8690493702888489, "best_so_far": -0.0064347474835813046}
+{"call": 6447, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.1259666681289673, "best_so_far": -0.0064347474835813046}
+{"call": 6448, "smiles": "c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)o2)cc1", "score": -1.2732549905776978, "best_so_far": -0.0064347474835813046}
+{"call": 6449, "smiles": "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.2633569240570068, "best_so_far": -0.0064347474835813046}
+{"call": 6450, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1", "score": -1.286952257156372, "best_so_far": -0.0064347474835813046}
+{"call": 6451, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@@H]1c1ccccc1)c1cc(F)ccc1F", "score": -0.8754364252090454, "best_so_far": -0.0064347474835813046}
+{"call": 6452, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CC[NH+](C)C[C@H]1c1ccccc1", "score": -1.0940457582473755, "best_so_far": -0.0064347474835813046}
+{"call": 6453, "smiles": "Cc1ccc(NC(=O)c2nnn(-c3ccccc3)c2C)c(O)c1", "score": -0.9299595952033997, "best_so_far": -0.0064347474835813046}
+{"call": 6454, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0920026302337646, "best_so_far": -0.0064347474835813046}
+{"call": 6455, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4639590084552765, "best_so_far": -0.0064347474835813046}
+{"call": 6456, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45697835087776184, "best_so_far": -0.0064347474835813046}
+{"call": 6457, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3481655716896057, "best_so_far": -0.0064347474835813046}
+{"call": 6458, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5497667193412781, "best_so_far": -0.0064347474835813046}
+{"call": 6459, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5335715413093567, "best_so_far": -0.0064347474835813046}
+{"call": 6460, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7584448456764221, "best_so_far": -0.0064347474835813046}
+{"call": 6461, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.668768048286438, "best_so_far": -0.0064347474835813046}
+{"call": 6462, "smiles": "CN1CCCc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc21", "score": -0.5091256499290466, "best_so_far": -0.0064347474835813046}
+{"call": 6463, "smiles": "Fc1cc(Cl)c(NCc2ccc(-c3nn[n-]n3)cc2)cc1Br", "score": -0.3663119375705719, "best_so_far": -0.0064347474835813046}
+{"call": 6464, "smiles": "Cc1cc(Cl)cc(Br)c1NCc1ccc(-c2nn[n-]n2)cc1", "score": -0.46125224232673645, "best_so_far": -0.0064347474835813046}
+{"call": 6465, "smiles": "Fc1cc(Cl)c(NCc2ccc(-c3nn[n-]n3)cc2)cc1Cl", "score": -0.43961238861083984, "best_so_far": -0.0064347474835813046}
+{"call": 6466, "smiles": "Cc1cc(NCc2ccc(-c3nn[n-]n3)cc2)c(F)cc1F", "score": -0.656170129776001, "best_so_far": -0.0064347474835813046}
+{"call": 6467, "smiles": "N#C[C@@H]1CCCN(c2nnc(-c3ccccc3)n2-c2ccc(Br)cc2)C1", "score": -0.4895648658275604, "best_so_far": -0.0064347474835813046}
+{"call": 6468, "smiles": "Cc1ccc(-n2c(-c3ccccc3)nnc2N2CCC(C)(C)C2)cc1", "score": -0.7783053517341614, "best_so_far": -0.0064347474835813046}
+{"call": 6469, "smiles": "N#CC1CCN(c2nnc(-c3ccccc3)n2-c2ccc(Br)cc2)CC1", "score": -0.47327694296836853, "best_so_far": -0.0064347474835813046}
+{"call": 6470, "smiles": "N#CC1CCN(c2nnc(-c3ccccc3)n2-c2ccc(O)cc2)CC1", "score": -0.6878783106803894, "best_so_far": -0.0064347474835813046}
+{"call": 6471, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8097407221794128, "best_so_far": -0.0064347474835813046}
+{"call": 6472, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6009259223937988, "best_so_far": -0.0064347474835813046}
+{"call": 6473, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8119083642959595, "best_so_far": -0.0064347474835813046}
+{"call": 6474, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8367096185684204, "best_so_far": -0.0064347474835813046}
+{"call": 6475, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.550171971321106, "best_so_far": -0.0064347474835813046}
+{"call": 6476, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)cc1", "score": -0.5350867509841919, "best_so_far": -0.0064347474835813046}
+{"call": 6477, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6258671283721924, "best_so_far": -0.0064347474835813046}
+{"call": 6478, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(O)c4ccccc34)CC2)cc1", "score": -0.771445095539093, "best_so_far": -0.0064347474835813046}
+{"call": 6479, "smiles": "O=C(c1ccc2ccc(O)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5338733792304993, "best_so_far": -0.0064347474835813046}
+{"call": 6480, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5553654432296753, "best_so_far": -0.0064347474835813046}
+{"call": 6481, "smiles": "O=C(c1ccc(Br)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.30621322989463806, "best_so_far": -0.0064347474835813046}
+{"call": 6482, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7672513723373413, "best_so_far": -0.0064347474835813046}
+{"call": 6483, "smiles": "c1ccc(-c2nnc(N3CCOC4(CCCC4)C3)n2-c2ccccc2)cc1", "score": -1.0968596935272217, "best_so_far": -0.0064347474835813046}
+{"call": 6484, "smiles": "c1ccc(-c2nnc(N3CCC4(CC[NH2+]CC4)C3)n2-c2ccccc2)cc1", "score": -0.9632073640823364, "best_so_far": -0.0064347474835813046}
+{"call": 6485, "smiles": "c1ccc(-c2nnc(N3CCC4(CCOCC4)C3)n2-c2ccccc2)cc1", "score": -1.0745044946670532, "best_so_far": -0.0064347474835813046}
+{"call": 6486, "smiles": "c1ccc(-c2nnc(N3CCSC4(CCCC4)C3)n2-c2ccccc2)cc1", "score": -0.850426197052002, "best_so_far": -0.0064347474835813046}
+{"call": 6487, "smiles": "c1ccc(CN2CCC(c3noc(-c4ccccc4)n3)CC2)cc1", "score": -1.2336664199829102, "best_so_far": -0.0064347474835813046}
+{"call": 6488, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(O)ccc1O", "score": -1.2190420627593994, "best_so_far": -0.0064347474835813046}
+{"call": 6489, "smiles": "CCc1cc(Br)c(Cl)cc1NC(=O)c1ccc(C)cc1C", "score": -0.5006152987480164, "best_so_far": -0.0064347474835813046}
+{"call": 6490, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.0014865398406982, "best_so_far": -0.0064347474835813046}
+{"call": 6491, "smiles": "c1coc(CNCc2ccccc2-c2nn[n-]n2)c1", "score": -1.5154151916503906, "best_so_far": -0.0064347474835813046}
+{"call": 6492, "smiles": "COc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.4095313549041748, "best_so_far": -0.0064347474835813046}
+{"call": 6493, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1", "score": -1.0838487148284912, "best_so_far": -0.0064347474835813046}
+{"call": 6494, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1Br", "score": -1.0505460500717163, "best_so_far": -0.0064347474835813046}
+{"call": 6495, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.9478973150253296, "best_so_far": -0.0064347474835813046}
+{"call": 6496, "smiles": "CN1CCC(NCc2ccc(-c3ccc(F)cc3)cc2)CC1", "score": -1.3120596408843994, "best_so_far": -0.0064347474835813046}
+{"call": 6497, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(F)c1", "score": -1.1070398092269897, "best_so_far": -0.0064347474835813046}
+{"call": 6498, "smiles": "O=C(N[C@H]1C[NH2+]CC[C@@H]1c1ccccc1)c1ccc(Cl)cc1F", "score": -0.8329877257347107, "best_so_far": -0.0064347474835813046}
+{"call": 6499, "smiles": "CC(C)CC(=O)N1CCC[C@H](C(=O)Nc2ccc(F)cc2)C1", "score": -1.1268060207366943, "best_so_far": -0.0064347474835813046}
+{"call": 6500, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1F", "score": -0.7383867502212524, "best_so_far": -0.0064347474835813046}
+{"call": 6501, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -1.0335257053375244, "best_so_far": -0.0064347474835813046}
+{"call": 6502, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.078375220298767, "best_so_far": -0.0064347474835813046}
+{"call": 6503, "smiles": "CCc1ccc(C(=O)N[C@@H](C)C[NH+]2CCCCC2)cc1", "score": -1.5644681453704834, "best_so_far": -0.0064347474835813046}
+{"call": 6504, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.0797888040542603, "best_so_far": -0.0064347474835813046}
+{"call": 6505, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0242424011230469, "best_so_far": -0.0064347474835813046}
+{"call": 6506, "smiles": "O=C(N[C@H]1CC[C@@H](c2ccccc2)C1)c1ccc2nc[nH]c2c1", "score": -1.163191556930542, "best_so_far": -0.0064347474835813046}
+{"call": 6507, "smiles": "O=C(CCc1ccc(O)cc1)NCc1ccc(F)cc1Cl", "score": -1.1942414045333862, "best_so_far": -0.0064347474835813046}
+{"call": 6508, "smiles": "FC(F)(F)c1ccc(-c2nc(Cc3ccccc3)no2)cc1", "score": -1.211284875869751, "best_so_far": -0.0064347474835813046}
+{"call": 6509, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.057984709739685, "best_so_far": -0.0064347474835813046}
+{"call": 6510, "smiles": "O=C(NCc1ccc(F)nc1)N[C@H]1CCCOC1", "score": -1.6571404933929443, "best_so_far": -0.0064347474835813046}
+{"call": 6511, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1602534055709839, "best_so_far": -0.0064347474835813046}
+{"call": 6512, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.3285694122314453, "best_so_far": -0.0064347474835813046}
+{"call": 6513, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3Cl)CC2)cc1", "score": -1.0753084421157837, "best_so_far": -0.0064347474835813046}
+{"call": 6514, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.3112633228302002, "best_so_far": -0.0064347474835813046}
+{"call": 6515, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.923647940158844, "best_so_far": -0.0064347474835813046}
+{"call": 6516, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3N)CC2)cc1", "score": -1.1158913373947144, "best_so_far": -0.0064347474835813046}
+{"call": 6517, "smiles": "Cc1cccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)c1", "score": -1.1224074363708496, "best_so_far": -0.0064347474835813046}
+{"call": 6518, "smiles": "O=C(NCc1nc2ccc(Br)cc2[nH]1)c1ccc(O)cc1", "score": -0.8904334306716919, "best_so_far": -0.0064347474835813046}
+{"call": 6519, "smiles": "CC[C@@H]1CO[C@H](C)CN1C(=O)Nc1ccc2c(c1)CCC2", "score": -1.1305888891220093, "best_so_far": -0.0064347474835813046}
+{"call": 6520, "smiles": "Cc1ccc(-n2nccc2C(=O)NC2CCCCCC2)c(C)c1", "score": -1.0071115493774414, "best_so_far": -0.0064347474835813046}
+{"call": 6521, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(Br)cc2)CC1", "score": -0.8157855272293091, "best_so_far": -0.0064347474835813046}
+{"call": 6522, "smiles": "Cc1ccccc1-c1nc(C)c(C(=O)Nc2ccc(I)cc2)s1", "score": -0.545452356338501, "best_so_far": -0.0064347474835813046}
+{"call": 6523, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1", "score": -1.0274332761764526, "best_so_far": -0.0064347474835813046}
+{"call": 6524, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.1152398586273193, "best_so_far": -0.0064347474835813046}
+{"call": 6525, "smiles": "Cc1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)c(Cl)c1", "score": -1.0440057516098022, "best_so_far": -0.0064347474835813046}
+{"call": 6526, "smiles": "O=C(Nc1ccc(F)cc1O)c1ccc(N2CCOCC2)cc1", "score": -1.1387979984283447, "best_so_far": -0.0064347474835813046}
+{"call": 6527, "smiles": "O=C(Nc1ccccc1)C(Cc1ccccc1)c1ccccc1", "score": -1.53302800655365, "best_so_far": -0.0064347474835813046}
+{"call": 6528, "smiles": "O=C(N[C@H]1CCNC(=O)[C@H]1c1ccccc1)c1ccccc1", "score": -1.2967543601989746, "best_so_far": -0.0064347474835813046}
+{"call": 6529, "smiles": "O=C(Nc1ccc(F)cc1O)C1CCN(c2ccccc2)CC1", "score": -1.0732742547988892, "best_so_far": -0.0064347474835813046}
+{"call": 6530, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700129270553589, "best_so_far": -0.0064347474835813046}
+{"call": 6531, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0309149026870728, "best_so_far": -0.0064347474835813046}
+{"call": 6532, "smiles": "C[C@H]1CN(C)CC[NH+]1CC1CCN(C(=O)C2CCCCC2)CC1", "score": -1.0271341800689697, "best_so_far": -0.0064347474835813046}
+{"call": 6533, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(F)c1", "score": -1.079311728477478, "best_so_far": -0.0064347474835813046}
+{"call": 6534, "smiles": "Cc1ccc(C(=O)N2CCC[C@@H](Cc3ccccc3)C2)c(C)n1", "score": -1.0000724792480469, "best_so_far": -0.0064347474835813046}
+{"call": 6535, "smiles": "c1ccc(N2CCN(Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0754461288452148, "best_so_far": -0.0064347474835813046}
+{"call": 6536, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.376120924949646, "best_so_far": -0.0064347474835813046}
+{"call": 6537, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.6182255744934082, "best_so_far": -0.0064347474835813046}
+{"call": 6538, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.673403024673462, "best_so_far": -0.0064347474835813046}
+{"call": 6539, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9755821824073792, "best_so_far": -0.0064347474835813046}
+{"call": 6540, "smiles": "C[C@@H]1CN(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)CCCO1", "score": -1.3546353578567505, "best_so_far": -0.0064347474835813046}
+{"call": 6541, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9553428888320923, "best_so_far": -0.0064347474835813046}
+{"call": 6542, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2701605558395386, "best_so_far": -0.0064347474835813046}
+{"call": 6543, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8272122144699097, "best_so_far": -0.0064347474835813046}
+{"call": 6544, "smiles": "Cc1nc(-c2ccc(NC(=O)[C@@H]3CCC3(C)C)cc2)no1", "score": -1.0847874879837036, "best_so_far": -0.0064347474835813046}
+{"call": 6545, "smiles": "O=C(Cc1ccc(I)cc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.2758675813674927, "best_so_far": -0.0064347474835813046}
+{"call": 6546, "smiles": "CO[C@](C)(C(=O)Nc1ccc(C)nc1)c1ccc(Br)cc1", "score": -1.2258849143981934, "best_so_far": -0.0064347474835813046}
+{"call": 6547, "smiles": "Cc1cc(F)ccc1NC(=O)c1cccc(N2CCCCC2)c1", "score": -0.9869915246963501, "best_so_far": -0.0064347474835813046}
+{"call": 6548, "smiles": "Cc1ccccc1C(=O)Nc1cc(Br)cnc1-c1ccccc1", "score": -0.866572916507721, "best_so_far": -0.0064347474835813046}
+{"call": 6549, "smiles": "C[C@H](NC(=O)c1ccc(Cl)nc1)[C@@H](O)c1ccc(F)cc1", "score": -0.9651030898094177, "best_so_far": -0.0064347474835813046}
+{"call": 6550, "smiles": "Cc1cc(Br)ccc1C(=O)NC[C@@H](O)c1ccc(Br)cc1", "score": -0.9061044454574585, "best_so_far": -0.0064347474835813046}
+{"call": 6551, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3C)C2)cn1", "score": -1.0991253852844238, "best_so_far": -0.0064347474835813046}
+{"call": 6552, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(I)cc2)CC1", "score": -0.9121419787406921, "best_so_far": -0.0064347474835813046}
+{"call": 6553, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(O)cc2)CC1", "score": -1.1840827465057373, "best_so_far": -0.0064347474835813046}
+{"call": 6554, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -0.9747691750526428, "best_so_far": -0.0064347474835813046}
+{"call": 6555, "smiles": "CCOc1ccc(C(=O)N[C@@H]2CC[C@@H](O)C2)cc1", "score": -1.6361106634140015, "best_so_far": -0.0064347474835813046}
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+{"call": 6557, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898278117179871, "best_so_far": -0.0064347474835813046}
+{"call": 6558, "smiles": "CC(C)[C@H](NC(=O)c1ccc(Br)cn1)c1ccc(F)cc1", "score": -0.8050751090049744, "best_so_far": -0.0064347474835813046}
+{"call": 6559, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8961324095726013, "best_so_far": -0.0064347474835813046}
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+{"call": 6564, "smiles": "Cc1cc(-c2ccccc2)ccc1NC(=O)c1cccc(O)c1", "score": -1.1790021657943726, "best_so_far": -0.0064347474835813046}
+{"call": 6565, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700058937072754, "best_so_far": -0.0064347474835813046}
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+{"call": 6567, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1ccccc1Cl", "score": -0.9772869348526001, "best_so_far": -0.0064347474835813046}
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+{"call": 6577, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.2991455793380737, "best_so_far": -0.0064347474835813046}
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+{"call": 6580, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.883389413356781, "best_so_far": -0.0064347474835813046}
+{"call": 6581, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7933011054992676, "best_so_far": -0.0064347474835813046}
+{"call": 6582, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9307579398155212, "best_so_far": -0.0064347474835813046}
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+{"call": 6587, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7932973504066467, "best_so_far": -0.0064347474835813046}
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+{"call": 6589, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8532885909080505, "best_so_far": -0.0064347474835813046}
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+{"call": 6591, "smiles": "CC(C)[C@@H](NC(=O)c1ccc(I)cn1)c1ccc(Br)cc1", "score": -0.7203598022460938, "best_so_far": -0.0064347474835813046}
+{"call": 6592, "smiles": "Cc1ccc(C(=O)N[C@@H](c2ccc(F)cc2)C(C)C)cn1", "score": -1.1060224771499634, "best_so_far": -0.0064347474835813046}
+{"call": 6593, "smiles": "CC(C)[C@@H](NC(=O)c1ccc(O)cn1)c1ccc(Cl)cc1", "score": -0.9849454164505005, "best_so_far": -0.0064347474835813046}
+{"call": 6594, "smiles": "Cc1ccc(C(=O)N[C@@H](c2ccc(Br)cc2)C(C)C)nn1", "score": -0.88075190782547, "best_so_far": -0.0064347474835813046}
+{"call": 6595, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7858385443687439, "best_so_far": -0.0064347474835813046}
+{"call": 6596, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8295800089836121, "best_so_far": -0.0064347474835813046}
+{"call": 6597, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0573713779449463, "best_so_far": -0.0064347474835813046}
+{"call": 6598, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0936384201049805, "best_so_far": -0.0064347474835813046}
+{"call": 6599, "smiles": "Cc1nsc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)n1", "score": -0.7672649025917053, "best_so_far": -0.0064347474835813046}
+{"call": 6600, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.1944804191589355, "best_so_far": -0.0064347474835813046}
+{"call": 6601, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "score": -1.0478614568710327, "best_so_far": -0.0064347474835813046}
+{"call": 6602, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9683874249458313, "best_so_far": -0.0064347474835813046}
+{"call": 6603, "smiles": "Cc1[nH]c(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)c[nH+]1", "score": -0.981301486492157, "best_so_far": -0.0064347474835813046}
+{"call": 6604, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9746363759040833, "best_so_far": -0.0064347474835813046}
+{"call": 6605, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.1995201110839844, "best_so_far": -0.0064347474835813046}
+{"call": 6606, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cs1", "score": -1.006677508354187, "best_so_far": -0.0064347474835813046}
+{"call": 6607, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)nc1", "score": -0.9895007014274597, "best_so_far": -0.0064347474835813046}
+{"call": 6608, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1Br)c1ccc(F)nc1", "score": -0.9480591416358948, "best_so_far": -0.0064347474835813046}
+{"call": 6609, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)nc1", "score": -0.9332324862480164, "best_so_far": -0.0064347474835813046}
+{"call": 6610, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(F)c1", "score": -0.9525956511497498, "best_so_far": -0.0064347474835813046}
+{"call": 6611, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8325667977333069, "best_so_far": -0.0064347474835813046}
+{"call": 6612, "smiles": "C[C@H]1COCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.0551916360855103, "best_so_far": -0.0064347474835813046}
+{"call": 6613, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.137304425239563, "best_so_far": -0.0064347474835813046}
+{"call": 6614, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccc(S)cc3)cc2)cc1", "score": -1.1181548833847046, "best_so_far": -0.0064347474835813046}
+{"call": 6615, "smiles": "O=C(Nc1ccc(-c2ccccc2)c(F)c1)c1ccccc1F", "score": -1.004992127418518, "best_so_far": -0.0064347474835813046}
+{"call": 6616, "smiles": "Cc1ncc(NCc2ccc(Br)cc2)c(-c2ccccc2)n1", "score": -0.8758805394172668, "best_so_far": -0.0064347474835813046}
+{"call": 6617, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -1.050392985343933, "best_so_far": -0.0064347474835813046}
+{"call": 6618, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0174705982208252, "best_so_far": -0.0064347474835813046}
+{"call": 6619, "smiles": "O=C(c1ccccc1)N1CCOC(Cc2cc(F)ccc2Cl)C1", "score": -1.0349609851837158, "best_so_far": -0.0064347474835813046}
+{"call": 6620, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cc1", "score": -1.5661883354187012, "best_so_far": -0.0064347474835813046}
+{"call": 6621, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -1.0598217248916626, "best_so_far": -0.0064347474835813046}
+{"call": 6622, "smiles": "O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(F)nc1", "score": -1.159783959388733, "best_so_far": -0.0064347474835813046}
+{"call": 6623, "smiles": "Nc1ccc(C(=O)NC2CC(c3ccccc3)C2)c(N)c1", "score": -1.1147946119308472, "best_so_far": -0.0064347474835813046}
+{"call": 6624, "smiles": "O=C(NC[C@H]1CCC2(CCOCC2)O1)c1ccc(F)cn1", "score": -1.5346424579620361, "best_so_far": -0.0064347474835813046}
+{"call": 6625, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4376529455184937, "best_so_far": -0.0064347474835813046}
+{"call": 6626, "smiles": "Cc1ccc(COc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.3544337749481201, "best_so_far": -0.0064347474835813046}
+{"call": 6627, "smiles": "O=C1CN(Cc2ccccc2)CC1(O)Cc1ccccc1", "score": -1.6088085174560547, "best_so_far": -0.0064347474835813046}
+{"call": 6628, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.9676465392112732, "best_so_far": -0.0064347474835813046}
+{"call": 6629, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846271514892578, "best_so_far": -0.0064347474835813046}
+{"call": 6630, "smiles": "C[C@@H](NC(=O)CCc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.4076886177062988, "best_so_far": -0.0064347474835813046}
+{"call": 6631, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -0.8784213066101074, "best_so_far": -0.0064347474835813046}
+{"call": 6632, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3I)CC2)cc1", "score": -0.9694115519523621, "best_so_far": -0.0064347474835813046}
+{"call": 6633, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9622523188591003, "best_so_far": -0.0064347474835813046}
+{"call": 6634, "smiles": "Cn1ccc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)n1", "score": -1.1897956132888794, "best_so_far": -0.0064347474835813046}
+{"call": 6635, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9579810500144958, "best_so_far": -0.0064347474835813046}
+{"call": 6636, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cn1)c1ccccc1O", "score": -1.0327571630477905, "best_so_far": -0.0064347474835813046}
+{"call": 6637, "smiles": "CCC(C)C(=O)Nc1ccc(CN2CCN(C)CC2)cc1", "score": -1.404688835144043, "best_so_far": -0.0064347474835813046}
+{"call": 6638, "smiles": "O=C(NCC(F)(F)F)N1CCO[C@H](c2cccc(Cl)c2)C1", "score": -1.0225156545639038, "best_so_far": -0.0064347474835813046}
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+{"call": 6645, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(Br)c3)cc2[nH]1", "score": -0.8563531637191772, "best_so_far": -0.0064347474835813046}
+{"call": 6646, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1cccc(C2CCOCC2)c1", "score": -1.0318167209625244, "best_so_far": -0.0064347474835813046}
+{"call": 6647, "smiles": "Nc1ccc(F)c(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c1", "score": -1.3213571310043335, "best_so_far": -0.0064347474835813046}
+{"call": 6648, "smiles": "Fc1ccc(-n2nnnc2SCc2ccc(Br)cc2F)cc1", "score": -0.4854321777820587, "best_so_far": -0.0064347474835813046}
+{"call": 6649, "smiles": "[NH3+]c1ccc(Br)cc1C(=O)Nc1ccccc1N1CCOCC1", "score": -0.9695670008659363, "best_so_far": -0.0064347474835813046}
+{"call": 6650, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2Cl)C1)c1ccccn1", "score": -0.9411158561706543, "best_so_far": -0.0064347474835813046}
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+{"call": 6654, "smiles": "Cc1ccc(CC(=O)Nc2ccc(C(=O)O)cc2)nc1", "score": -1.5745389461517334, "best_so_far": -0.0064347474835813046}
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+{"call": 6660, "smiles": "Cc1ccc([C@H]2OCC[C@@H]2NC(=O)c2cnn(C)c2)cc1", "score": -1.2602851390838623, "best_so_far": -0.0064347474835813046}
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+{"call": 6678, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)C1", "score": -1.1061469316482544, "best_so_far": -0.0064347474835813046}
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+{"call": 6697, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9496662020683289, "best_so_far": -0.0064347474835813046}
+{"call": 6698, "smiles": "Cc1c(C(=O)N[C@@H]2CCCC[C@@H]2F)cnn1-c1ccc(Cl)cc1", "score": -0.5449736714363098, "best_so_far": -0.0064347474835813046}
+{"call": 6699, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9425538182258606, "best_so_far": -0.0064347474835813046}
+{"call": 6700, "smiles": "O=C(c1ccc(I)cc1)N1CCCC[C@@H]1Cc1ccccc1F", "score": -0.815504252910614, "best_so_far": -0.0064347474835813046}
+{"call": 6701, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.447334885597229, "best_so_far": -0.0064347474835813046}
+{"call": 6702, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.1848031282424927, "best_so_far": -0.0064347474835813046}
+{"call": 6703, "smiles": "Cc1cc(Br)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.047078013420105, "best_so_far": -0.0064347474835813046}
+{"call": 6704, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2F)C1)c1ccccc1", "score": -0.9471265077590942, "best_so_far": -0.0064347474835813046}
+{"call": 6705, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.0206074714660645, "best_so_far": -0.0064347474835813046}
+{"call": 6706, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1O", "score": -0.971350371837616, "best_so_far": -0.0064347474835813046}
+{"call": 6707, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H]2c2cc(Cl)ccc2Cl)nn1", "score": -0.596214234828949, "best_so_far": -0.0064347474835813046}
+{"call": 6708, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(F)ccc1F", "score": -0.8096670508384705, "best_so_far": -0.0064347474835813046}
+{"call": 6709, "smiles": "C[C@@H]1COCCN1C(=O)N[C@H]1CCN(c2cc(F)ccc2F)C1", "score": -0.9185730814933777, "best_so_far": -0.0064347474835813046}
+{"call": 6710, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCCC[C@H]1c1ccccc1", "score": -0.9173305630683899, "best_so_far": -0.0064347474835813046}
+{"call": 6711, "smiles": "Cc1ccc(OCc2nnnn2-c2ccc(F)cc2)c(C)c1", "score": -0.8572336435317993, "best_so_far": -0.0064347474835813046}
+{"call": 6712, "smiles": "Cc1ccc(-n2nnnc2SCc2ccc(Cl)cc2F)cc1", "score": -0.680851936340332, "best_so_far": -0.0064347474835813046}
+{"call": 6713, "smiles": "Fc1cc(Br)ccc1CSc1nnnn1-c1ccc(Cl)cc1", "score": -0.42360982298851013, "best_so_far": -0.0064347474835813046}
+{"call": 6714, "smiles": "Cc1ccc(CSc2nnnn2-c2ccc(N)cc2)c(C)c1", "score": -0.6857842803001404, "best_so_far": -0.0064347474835813046}
+{"call": 6715, "smiles": "Cc1c(C(=O)N[C@@H]2CCCC[C@H]2N)cnn1-c1ccc(F)cc1", "score": -0.6949596405029297, "best_so_far": -0.0064347474835813046}
+{"call": 6716, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CCCC[C@H]1O", "score": -0.7621164917945862, "best_so_far": -0.0064347474835813046}
+{"call": 6717, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N[C@@H]1CCCC[C@H]1F", "score": -0.5277385711669922, "best_so_far": -0.0064347474835813046}
+{"call": 6718, "smiles": "Cc1c(C(=O)N[C@H]2CCCC[C@H]2C)cnn1-c1ccc(Cl)cc1", "score": -0.5298141241073608, "best_so_far": -0.0064347474835813046}
+{"call": 6719, "smiles": "O=C(N[C@@H]1C[C@H]1c1cc(F)ccc1F)c1ccc(Br)cc1", "score": -0.7100723385810852, "best_so_far": -0.0064347474835813046}
+{"call": 6720, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@@H]2c2cc(F)ccc2F)nc1", "score": -0.870786726474762, "best_so_far": -0.0064347474835813046}
+{"call": 6721, "smiles": "O=C(N[C@@H]1C[C@H]1c1cc(Cl)ccc1Cl)c1ccc(F)cc1", "score": -0.6684378385543823, "best_so_far": -0.0064347474835813046}
+{"call": 6722, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H]2c2cc(F)ccc2F)cn1", "score": -0.7662028074264526, "best_so_far": -0.0064347474835813046}
+{"call": 6723, "smiles": "Fc1ccc(OCc2nc(-c3ccc(Br)cc3F)no2)cc1", "score": -0.8195929527282715, "best_so_far": -0.0064347474835813046}
+{"call": 6724, "smiles": "Cc1ccc(-c2nnc(COc3ccc(Cl)cc3)o2)c(F)c1", "score": -0.9200884103775024, "best_so_far": -0.0064347474835813046}
+{"call": 6725, "smiles": "Cc1ccc(SCc2noc(-c3ccc(Cl)cc3)n2)c(C)c1", "score": -0.7678138613700867, "best_so_far": -0.0064347474835813046}
+{"call": 6726, "smiles": "Oc1ccc(-c2nnc(SCc3ccc(F)cc3F)o2)cc1", "score": -0.8438578844070435, "best_so_far": -0.0064347474835813046}
+{"call": 6727, "smiles": "Cc1ccc(CSc2nnc(C)n2-c2ccccc2)c(Cl)c1", "score": -0.6987701058387756, "best_so_far": -0.0064347474835813046}
+{"call": 6728, "smiles": "Cc1cc(Cl)ccc1-n1c(C)nnc1SCc1ccccc1", "score": -0.7131563425064087, "best_so_far": -0.0064347474835813046}
+{"call": 6729, "smiles": "Cc1nnc(SCc2ccc(Cl)cc2Cl)n1-c1ccccc1", "score": -0.544834554195404, "best_so_far": -0.0064347474835813046}
+{"call": 6730, "smiles": "Cc1nnc(SCc2ccc(F)cc2Cl)n1-c1ccccc1", "score": -0.5963268876075745, "best_so_far": -0.0064347474835813046}
+{"call": 6731, "smiles": "Cc1ccc(Cl)c(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c1", "score": -0.8595772981643677, "best_so_far": -0.0064347474835813046}
+{"call": 6732, "smiles": "Cc1ccc(F)cc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -1.0736318826675415, "best_so_far": -0.0064347474835813046}
+{"call": 6733, "smiles": "O=C(Nc1cc(F)ccc1O)N1CC[NH+](C2CCCCC2)CC1", "score": -1.0183472633361816, "best_so_far": -0.0064347474835813046}
+{"call": 6734, "smiles": "Cc1ccc(C)c(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "score": -1.0502043962478638, "best_so_far": -0.0064347474835813046}
+{"call": 6735, "smiles": "O=C(c1ccc(F)cc1)N1CCCC[C@H]1Cc1ccccc1Cl", "score": -0.8468172550201416, "best_so_far": -0.0064347474835813046}
+{"call": 6736, "smiles": "Cc1ccccc1CC1CCCCN1C(=O)c1ccc(F)cc1", "score": -1.0187910795211792, "best_so_far": -0.0064347474835813046}
+{"call": 6737, "smiles": "O=C(c1ccc(F)cc1)N1CCCCC1Cc1ccccc1F", "score": -1.0572704076766968, "best_so_far": -0.0064347474835813046}
+{"call": 6738, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9448773264884949, "best_so_far": -0.0064347474835813046}
+{"call": 6739, "smiles": "Fc1ccc(CNc2nnc(-c3ccc(F)cc3F)s2)cc1", "score": -0.6097605228424072, "best_so_far": -0.0064347474835813046}
+{"call": 6740, "smiles": "Fc1ccc(-c2nnc(NCc3ccc(Br)cc3)s2)c(F)c1", "score": -0.521401047706604, "best_so_far": -0.0064347474835813046}
+{"call": 6741, "smiles": "Clc1ccc(CNc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1", "score": -0.5057938694953918, "best_so_far": -0.0064347474835813046}
+{"call": 6742, "smiles": "Fc1ccc(-c2nnc(NCc3ccc(Br)cc3)s2)c(F)c1", "score": -0.5213906168937683, "best_so_far": -0.0064347474835813046}
+{"call": 6743, "smiles": "O=C(NCCc1ccc(F)cc1F)c1ccc(Br)c(F)c1", "score": -0.7151757478713989, "best_so_far": -0.0064347474835813046}
+{"call": 6744, "smiles": "CN(C[C@H]1CCC[NH+](C)C1)C(=O)CCc1ccc(Br)cc1", "score": -1.2146495580673218, "best_so_far": -0.0064347474835813046}
+{"call": 6745, "smiles": "Cc1ncc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.9794831871986389, "best_so_far": -0.0064347474835813046}
+{"call": 6746, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.43315568566322327, "best_so_far": -0.0064347474835813046}
+{"call": 6747, "smiles": "O=C(C[NH+]1CCC(C(F)(F)F)CC1)Nc1ccc(O)cc1", "score": -1.2522004842758179, "best_so_far": -0.0064347474835813046}
+{"call": 6748, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2o1", "score": -1.1542409658432007, "best_so_far": -0.0064347474835813046}
+{"call": 6749, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1", "score": -1.022176742553711, "best_so_far": -0.0064347474835813046}
+{"call": 6750, "smiles": "Cc1cccc(-c2cccc(NCc3ccc(Cl)cc3)c2)c1", "score": -1.2269377708435059, "best_so_far": -0.0064347474835813046}
+{"call": 6751, "smiles": "Cc1ccccc1NC(=O)c1cccc(N2CC[NH+](C)CC2)c1", "score": -1.1068087816238403, "best_so_far": -0.0064347474835813046}
+{"call": 6752, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)s1", "score": -1.118156909942627, "best_so_far": -0.0064347474835813046}
+{"call": 6753, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@@H](O)Cc1ccccc1", "score": -1.5376338958740234, "best_so_far": -0.0064347474835813046}
+{"call": 6754, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)c1ccc(-n2cccn2)cc1", "score": -1.0545601844787598, "best_so_far": -0.0064347474835813046}
+{"call": 6755, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8894838094711304, "best_so_far": -0.0064347474835813046}
+{"call": 6756, "smiles": "Cc1cc(CNc2ccc(-c3ccccc3)cc2)ccc1Cl", "score": -1.1864749193191528, "best_so_far": -0.0064347474835813046}
+{"call": 6757, "smiles": "Cc1ccc(NC(=O)c2ccc([C@H]3CCCCO3)cc2)c(Br)c1", "score": -1.1236419677734375, "best_so_far": -0.0064347474835813046}
+{"call": 6758, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9663877487182617, "best_so_far": -0.0064347474835813046}
+{"call": 6759, "smiles": "O=C1CCN(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)C1", "score": -1.5174685716629028, "best_so_far": -0.0064347474835813046}
+{"call": 6760, "smiles": "C[C@H]1Cc2cc(C(=O)N3CC[C@@](C)(c4ccccc4)C3)ccc2O1", "score": -1.0198670625686646, "best_so_far": -0.0064347474835813046}
+{"call": 6761, "smiles": "O=C(Cc1ccccc1)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.3293278217315674, "best_so_far": -0.0064347474835813046}
+{"call": 6762, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -1.0203243494033813, "best_so_far": -0.0064347474835813046}
+{"call": 6763, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0487985610961914, "best_so_far": -0.0064347474835813046}
+{"call": 6764, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0065252780914307, "best_so_far": -0.0064347474835813046}
+{"call": 6765, "smiles": "Oc1ccc(CSc2nc(O)cc(-c3ccccc3)n2)cc1", "score": -1.0973869562149048, "best_so_far": -0.0064347474835813046}
+{"call": 6766, "smiles": "c1ccc(CC[NH+]2CCC(c3nc(-c4cscn4)no3)CC2)cc1", "score": -1.114033818244934, "best_so_far": -0.0064347474835813046}
+{"call": 6767, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Br)CC2)cc1", "score": -1.0217928886413574, "best_so_far": -0.0064347474835813046}
+{"call": 6768, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCC(Cc2ccccc2)CC1", "score": -0.9445346593856812, "best_so_far": -0.0064347474835813046}
+{"call": 6769, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cc1", "score": -1.2991362810134888, "best_so_far": -0.0064347474835813046}
+{"call": 6770, "smiles": "CCOc1ccc(NC(=O)c2ccc(Br)s2)cc1", "score": -1.4546829462051392, "best_so_far": -0.0064347474835813046}
+{"call": 6771, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)[nH]1", "score": -1.1420423984527588, "best_so_far": -0.0064347474835813046}
+{"call": 6772, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Br)CC2)cc1", "score": -1.052037000656128, "best_so_far": -0.0064347474835813046}
+{"call": 6773, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@H](C)O1", "score": -1.5050435066223145, "best_so_far": -0.0064347474835813046}
+{"call": 6774, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6883089542388916, "best_so_far": -0.0064347474835813046}
+{"call": 6775, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6641286015510559, "best_so_far": -0.0064347474835813046}
+{"call": 6776, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "score": -1.088370442390442, "best_so_far": -0.0064347474835813046}
+{"call": 6777, "smiles": "CCN1CCN(C(=O)Cc2ccc(C(C)(C)C)cc2)CC1", "score": -1.295684814453125, "best_so_far": -0.0064347474835813046}
+{"call": 6778, "smiles": "CC(C)Cc1ccc(C(=O)N[C@H]2CCOC3(CC3)C2)cc1", "score": -1.5344456434249878, "best_so_far": -0.0064347474835813046}
+{"call": 6779, "smiles": "CC(C)N=C(O)CCNC(=O)c1cn[nH]c1-c1ccccc1", "score": -1.232058048248291, "best_so_far": -0.0064347474835813046}
+{"call": 6780, "smiles": "Cc1ccc(CCNC(=O)[C@@H]2COc3ccccc3O2)c(C)c1", "score": -1.1612069606781006, "best_so_far": -0.0064347474835813046}
+{"call": 6781, "smiles": "C[C@H]1CN(C(=O)NCCCc2ccc(Br)cc2)C[C@H](C)O1", "score": -1.4666458368301392, "best_so_far": -0.0064347474835813046}
+{"call": 6782, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1cccc(F)c1F", "score": -1.0456205606460571, "best_so_far": -0.0064347474835813046}
+{"call": 6783, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)nn1", "score": -0.9828341007232666, "best_so_far": -0.0064347474835813046}
+{"call": 6784, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599829316139221, "best_so_far": -0.0064347474835813046}
+{"call": 6785, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC(N2CCCC2=O)CC1", "score": -1.0498387813568115, "best_so_far": -0.0064347474835813046}
+{"call": 6786, "smiles": "c1ccc(CN2CCN(c3nnc(-c4ccccc4)o3)CC2)cc1", "score": -1.2880358695983887, "best_so_far": -0.0064347474835813046}
+{"call": 6787, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.3749918937683105, "best_so_far": -0.0064347474835813046}
+{"call": 6788, "smiles": "c1ccc(-n2nnnc2N2CC[NH+](CC3CCCCC3)CC2)cc1", "score": -1.0417020320892334, "best_so_far": -0.0064347474835813046}
+{"call": 6789, "smiles": "O=C1CN(c2ccccc2)CCN1", "score": -1.8179782629013062, "best_so_far": -0.0064347474835813046}
+{"call": 6790, "smiles": "O=C(Nc1cc(Cl)ccc1F)c1ccc(N2CCCCC2)cc1", "score": -0.8808491230010986, "best_so_far": -0.0064347474835813046}
+{"call": 6791, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.024103045463562, "best_so_far": -0.0064347474835813046}
+{"call": 6792, "smiles": "Cn1ccc(NC(=O)c2csc(-c3cccc(Cl)c3)n2)n1", "score": -0.8322558403015137, "best_so_far": -0.0064347474835813046}
+{"call": 6793, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)s1", "score": -0.7538977265357971, "best_so_far": -0.0064347474835813046}
+{"call": 6794, "smiles": "Cc1nc(-c2ccc(NC(=O)c3ccc(C)s3)cc2)n[nH]1", "score": -0.8893251419067383, "best_so_far": -0.0064347474835813046}
+{"call": 6795, "smiles": "Cc1[nH]c(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)c[nH+]1", "score": -1.1111527681350708, "best_so_far": -0.0064347474835813046}
+{"call": 6796, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.1357645988464355, "best_so_far": -0.0064347474835813046}
+{"call": 6797, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354562044143677, "best_so_far": -0.0064347474835813046}
+{"call": 6798, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9814184308052063, "best_so_far": -0.0064347474835813046}
+{"call": 6799, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1547778844833374, "best_so_far": -0.0064347474835813046}
+{"call": 6800, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(C)n1", "score": -1.0509079694747925, "best_so_far": -0.0064347474835813046}
+{"call": 6801, "smiles": "Cc1cnc(-c2ccc(C(=O)Nc3nnc(C)s3)cc2)s1", "score": -0.6943459510803223, "best_so_far": -0.0064347474835813046}
+{"call": 6802, "smiles": "C[C@@]1(c2ccc(Cl)cc2)CCN(C(=O)NCC(N)=O)C1", "score": -1.1911098957061768, "best_so_far": -0.0064347474835813046}
+{"call": 6803, "smiles": "C[C@H]1C[C@H](NC(=O)N2CC[C@@](C)(c3cccs3)C2)CCO1", "score": -1.350540280342102, "best_so_far": -0.0064347474835813046}
+{"call": 6804, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.7103160619735718, "best_so_far": -0.0064347474835813046}
+{"call": 6805, "smiles": "C[C@]1(C[NH+]2CCCCC2)CCN(C(=O)c2cc(Cl)c[nH]2)C1", "score": -1.25139319896698, "best_so_far": -0.0064347474835813046}
+{"call": 6806, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)Cc2ccc(O)cc2)CC1", "score": -1.236430048942566, "best_so_far": -0.0064347474835813046}
+{"call": 6807, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39139723777770996, "best_so_far": -0.0064347474835813046}
+{"call": 6808, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.8525872826576233, "best_so_far": -0.0064347474835813046}
+{"call": 6809, "smiles": "Cc1ccc(CC(=O)N2CCN(CC(O)=NC(C)C)CC2)cc1", "score": -1.2128825187683105, "best_so_far": -0.0064347474835813046}
+{"call": 6810, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0191328525543213, "best_so_far": -0.0064347474835813046}
+{"call": 6811, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9919528365135193, "best_so_far": -0.0064347474835813046}
+{"call": 6812, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.084618330001831, "best_so_far": -0.0064347474835813046}
+{"call": 6813, "smiles": "Cc1cc(C)c(C)c(C(=O)N2CCN(c3ccc([O-])cc3)CC2)c1", "score": -0.6432093977928162, "best_so_far": -0.0064347474835813046}
+{"call": 6814, "smiles": "O=C(Nc1ccc(-c2ccc(O)cc2)cc1)c1ccccc1F", "score": -1.1272531747817993, "best_so_far": -0.0064347474835813046}
+{"call": 6815, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1", "score": -1.0931228399276733, "best_so_far": -0.0064347474835813046}
+{"call": 6816, "smiles": "C[NH+]1CCC[C@H](NC(=O)c2ccc(-c3ccccc3F)cc2)C1", "score": -1.0530381202697754, "best_so_far": -0.0064347474835813046}
+{"call": 6817, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)cc1", "score": -1.3049503564834595, "best_so_far": -0.0064347474835813046}
+{"call": 6818, "smiles": "Cc1ccc(C(=O)NCC(=O)N2CCc3sccc3C2)cc1", "score": -1.1308503150939941, "best_so_far": -0.0064347474835813046}
+{"call": 6819, "smiles": "CC(C)(C)c1nsc(NC(=O)N2CCc3sccc3C2)n1", "score": -0.5667086839675903, "best_so_far": -0.0064347474835813046}
+{"call": 6820, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CCc2sccc2C1", "score": -0.7961767315864563, "best_so_far": -0.0064347474835813046}
+{"call": 6821, "smiles": "Cc1ccc(C(=O)NCC(=O)N2CCc3sccc3C2)cc1", "score": -1.0219236612319946, "best_so_far": -0.0064347474835813046}
+{"call": 6822, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0435987710952759, "best_so_far": -0.0064347474835813046}
+{"call": 6823, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8608676791191101, "best_so_far": -0.0064347474835813046}
+{"call": 6824, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.0001535415649414, "best_so_far": -0.0064347474835813046}
+{"call": 6825, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.900425374507904, "best_so_far": -0.0064347474835813046}
+{"call": 6826, "smiles": "Cc1cccc(-c2nc(C(=O)Nc3nnc(C)s3)cs2)c1", "score": -0.6949086785316467, "best_so_far": -0.0064347474835813046}
+{"call": 6827, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)o1", "score": -0.8562350273132324, "best_so_far": -0.0064347474835813046}
+{"call": 6828, "smiles": "Cc1nnc(NC(=O)c2csc(-c3cccc(Br)c3)n2)s1", "score": -0.530767023563385, "best_so_far": -0.0064347474835813046}
+{"call": 6829, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3cccc(Br)c3)s2)s1", "score": -0.6617226004600525, "best_so_far": -0.0064347474835813046}
+{"call": 6830, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.0314486026763916, "best_so_far": -0.0064347474835813046}
+{"call": 6831, "smiles": "Cc1ccc(Cl)c(NC(=O)c2ccc(N3CCCCC3)nc2)c1", "score": -0.8563203811645508, "best_so_far": -0.0064347474835813046}
+{"call": 6832, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.0965545177459717, "best_so_far": -0.0064347474835813046}
+{"call": 6833, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.0272432565689087, "best_so_far": -0.0064347474835813046}
+{"call": 6834, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2occc2c1", "score": -0.9655886292457581, "best_so_far": -0.0064347474835813046}
+{"call": 6835, "smiles": "Cc1nc(-c2ccc(NC(=O)c3cc(C)sn3)cc2)n[nH]1", "score": -0.790294349193573, "best_so_far": -0.0064347474835813046}
+{"call": 6836, "smiles": "Cc1noc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)n1", "score": -1.1001328229904175, "best_so_far": -0.0064347474835813046}
+{"call": 6837, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccn2ncnc2c1", "score": -0.8089470863342285, "best_so_far": -0.0064347474835813046}
+{"call": 6838, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.7499120831489563, "best_so_far": -0.0064347474835813046}
+{"call": 6839, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273473262786865, "best_so_far": -0.0064347474835813046}
+{"call": 6840, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5437628626823425, "best_so_far": -0.0064347474835813046}
+{"call": 6841, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5388721823692322, "best_so_far": -0.0064347474835813046}
+{"call": 6842, "smiles": "C[NH+]1CC[C@@H](NC(=O)c2csc(-c3cccc(O)c3)n2)C1", "score": -1.0745481252670288, "best_so_far": -0.0064347474835813046}
+{"call": 6843, "smiles": "C[C@H]1CC[C@@H](NC(=O)c2csc(-c3cccc(Cl)c3)n2)C1", "score": -0.9469138383865356, "best_so_far": -0.0064347474835813046}
+{"call": 6844, "smiles": "Cn1cc(NC(=O)c2csc(-c3cccc(Cl)c3)n2)cn1", "score": -0.8722760081291199, "best_so_far": -0.0064347474835813046}
+{"call": 6845, "smiles": "Cc1cccc(-c2nc(C(=O)Nc3nc(C)cs3)cs2)c1", "score": -0.8106804490089417, "best_so_far": -0.0064347474835813046}
+{"call": 6846, "smiles": "CC(C)(C)n1ccc(NC(=O)N2CCc3sccc3C2)n1", "score": -0.8828786611557007, "best_so_far": -0.0064347474835813046}
+{"call": 6847, "smiles": "CC(C)(C)n1ccc(NC(=O)N2CCc3sccc3C2)n1", "score": -0.8828683495521545, "best_so_far": -0.0064347474835813046}
+{"call": 6848, "smiles": "CC(C)(C)c1nsc(NC(=O)N2CCc3sccc3C2)n1", "score": -0.5952333211898804, "best_so_far": -0.0064347474835813046}
+{"call": 6849, "smiles": "CC(C)(C)c1nsc(NC(=O)N2CCc3sccc3C2)n1", "score": -0.5984169244766235, "best_so_far": -0.0064347474835813046}
+{"call": 6850, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4507681727409363, "best_so_far": -0.0064347474835813046}
+{"call": 6851, "smiles": "Cc1ccc(N2CCN(C(=O)c3c(F)cc(F)cc3F)CC2)cc1", "score": -0.4362390339374542, "best_so_far": -0.0064347474835813046}
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+{"call": 6853, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6852728128433228, "best_so_far": -0.0064347474835813046}
+{"call": 6854, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3cccc(Br)c3)s2)no1", "score": -0.7630278468132019, "best_so_far": -0.0064347474835813046}
+{"call": 6855, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)s1", "score": -0.785394549369812, "best_so_far": -0.0064347474835813046}
+{"call": 6856, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3cccc(F)c3)s2)n[nH]1", "score": -0.7362905740737915, "best_so_far": -0.0064347474835813046}
+{"call": 6857, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3cccc(F)c3)s2)n[nH]1", "score": -0.7480080127716064, "best_so_far": -0.0064347474835813046}
+{"call": 6858, "smiles": "Cc1cc(NC(=O)c2coc(-c3cccc(Br)c3)n2)no1", "score": -1.1705784797668457, "best_so_far": -0.0064347474835813046}
+{"call": 6859, "smiles": "Cc1cccc(-c2nc(C(=O)Nc3nnc(C)s3)cs2)c1", "score": -0.6870809197425842, "best_so_far": -0.0064347474835813046}
+{"call": 6860, "smiles": "Cc1nnc(NC(=O)c2cnc(-c3cccc(Br)c3)s2)s1", "score": -0.519806981086731, "best_so_far": -0.0064347474835813046}
+{"call": 6861, "smiles": "Cc1nsc(NC(=O)c2csc(-c3cccc(Br)c3)n2)n1", "score": -0.5390057563781738, "best_so_far": -0.0064347474835813046}
+{"call": 6862, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3noc(C)n3)cc2)no1", "score": -1.2890396118164062, "best_so_far": -0.0064347474835813046}
+{"call": 6863, "smiles": "Cc1csc(C(=O)Nc2ccc(-c3noc(C)n3)cc2)c1", "score": -1.1024093627929688, "best_so_far": -0.0064347474835813046}
+{"call": 6864, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3noc(C)n3)cc2)o1", "score": -1.2415149211883545, "best_so_far": -0.0064347474835813046}
+{"call": 6865, "smiles": "Cc1nc(-c2ccc(NC(=O)c3ccc(C)s3)cc2)no1", "score": -1.1752971410751343, "best_so_far": -0.0064347474835813046}
+{"call": 6866, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CCc2sccc2C1", "score": -0.7935261726379395, "best_so_far": -0.0064347474835813046}
+{"call": 6867, "smiles": "Cc1ccc(CNC(=O)N2CCc3sccc3C2)cc1Br", "score": -0.8619120717048645, "best_so_far": -0.0064347474835813046}
+{"call": 6868, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.7413206696510315, "best_so_far": -0.0064347474835813046}
+{"call": 6869, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CCc2sccc2C1", "score": -0.8884890079498291, "best_so_far": -0.0064347474835813046}
+{"call": 6870, "smiles": "O=C(NC1CCCCC1)N1CCN(c2cc(Cl)ccc2F)CC1", "score": -0.7981318235397339, "best_so_far": -0.0064347474835813046}
+{"call": 6871, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(Br)cc3)C2)s1", "score": -0.6806485652923584, "best_so_far": -0.0064347474835813046}
+{"call": 6872, "smiles": "Oc1ccc(CNc2cccc(-c3ccc(Cl)cc3)c2)cc1", "score": -1.3999871015548706, "best_so_far": -0.0064347474835813046}
+{"call": 6873, "smiles": "Cc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1C", "score": -1.3168237209320068, "best_so_far": -0.0064347474835813046}
+{"call": 6874, "smiles": "O=C(NCC(=O)N1CCc2ccccc2C1)c1ccccc1", "score": -1.3089921474456787, "best_so_far": -0.0064347474835813046}
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+{"call": 6876, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.036057949066162, "best_so_far": -0.0064347474835813046}
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+{"call": 6878, "smiles": "Cc1ccc(N2CCC[C@H](NC(=O)c3ccccc3O)C2)cc1", "score": -1.2557135820388794, "best_so_far": -0.0064347474835813046}
+{"call": 6879, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(Br)c1", "score": -1.0338066816329956, "best_so_far": -0.0064347474835813046}
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+{"call": 6882, "smiles": "Cc1nc(CC[NH+]2CCN(Cc3ccc(F)cc3)CC2)cs1", "score": -1.192609190940857, "best_so_far": -0.0064347474835813046}
+{"call": 6883, "smiles": "C[C@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3650366067886353, "best_so_far": -0.0064347474835813046}
+{"call": 6884, "smiles": "N#Cc1ccc(CC(=O)OCc2ccc(F)cc2)cc1", "score": -1.5505338907241821, "best_so_far": -0.0064347474835813046}
+{"call": 6885, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2s1", "score": -0.7695819735527039, "best_so_far": -0.0064347474835813046}
+{"call": 6886, "smiles": "Cc1ccc2nc(C(=O)N3CCC([NH+]4CCN(C)CC4)CC3)ccc2c1", "score": -0.5448014736175537, "best_so_far": -0.0064347474835813046}
+{"call": 6887, "smiles": "Oc1ccc(-c2ccc(NCc3ccc(F)cc3)cc2)cc1", "score": -1.3367468118667603, "best_so_far": -0.0064347474835813046}
+{"call": 6888, "smiles": "O=CNC[C@@H](O)Cc1ccc(F)cc1", "score": -1.8440885543823242, "best_so_far": -0.0064347474835813046}
+{"call": 6889, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6470468640327454, "best_so_far": -0.0064347474835813046}
+{"call": 6890, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)C(=O)Nc1ccccc1F", "score": -1.1423970460891724, "best_so_far": -0.0064347474835813046}
+{"call": 6891, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -1.003990650177002, "best_so_far": -0.0064347474835813046}
+{"call": 6892, "smiles": "c1ccc(Cc2ccc3c(c2)CCN(Cc2ccccc2)C3)cc1", "score": -1.3125057220458984, "best_so_far": -0.0064347474835813046}
+{"call": 6893, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.9638046026229858, "best_so_far": -0.0064347474835813046}
+{"call": 6894, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0715484619140625, "best_so_far": -0.0064347474835813046}
+{"call": 6895, "smiles": "Cc1nc2c(s1)CCN(C(=O)Cc1csc(C(C)C)n1)C2", "score": -0.4956342577934265, "best_so_far": -0.0064347474835813046}
+{"call": 6896, "smiles": "CC(N)c1nnc(-c2ccccc2)n1Cc1ccc(O)cc1", "score": -0.9893791079521179, "best_so_far": -0.0064347474835813046}
+{"call": 6897, "smiles": "Nc1ccc(NCc2csc(-c3ccc(Br)cc3)n2)c(F)c1", "score": -0.748421311378479, "best_so_far": -0.0064347474835813046}
+{"call": 6898, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1679328680038452, "best_so_far": -0.0064347474835813046}
+{"call": 6899, "smiles": "Cc1cccc(NC(=O)Cc2ccc(Br)cc2)c1S(C)(=O)=O", "score": -1.0582695007324219, "best_so_far": -0.0064347474835813046}
+{"call": 6900, "smiles": "O=C(NCC(=O)N1CCc2ccccc21)c1ccc(F)cc1", "score": -1.0820738077163696, "best_so_far": -0.0064347474835813046}
+{"call": 6901, "smiles": "Nc1ccc(F)cc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.155558466911316, "best_so_far": -0.0064347474835813046}
+{"call": 6902, "smiles": "CN(Cc1ccc2c(c1)CCOCC2)C(=O)C1CCC([NH3+])CC1", "score": -1.1394579410552979, "best_so_far": -0.0064347474835813046}
+{"call": 6903, "smiles": "O=C(NCC[NH+]1CCCC2(CCC2)C1)C1CCC(O)CC1", "score": -1.5328923463821411, "best_so_far": -0.0064347474835813046}
+{"call": 6904, "smiles": "Cc1ccc([C@H](C)NC(=O)C2CC3(CC[NH2+]CC3)C2)cc1", "score": -1.3757407665252686, "best_so_far": -0.0064347474835813046}
+{"call": 6905, "smiles": "C[C@H](NC(=O)c1ccc(F)nc1)[C@H]1CCCC2(CCC2)C1", "score": -1.0934510231018066, "best_so_far": -0.0064347474835813046}
+{"call": 6906, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cn1", "score": -1.2941830158233643, "best_so_far": -0.0064347474835813046}
+{"call": 6907, "smiles": "CC(C)N1CCN(C(=O)N2CCC(c3ccccc3)CC2)CC1", "score": -1.0410044193267822, "best_so_far": -0.0064347474835813046}
+{"call": 6908, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.1187095642089844, "best_so_far": -0.0064347474835813046}
+{"call": 6909, "smiles": "CC(C)C1CCN(C(=O)[C@@H]2CCCCN2c2ccccc2)CC1", "score": -1.086280345916748, "best_so_far": -0.0064347474835813046}
+{"call": 6910, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(Cl)cc2O)CC1", "score": -1.0767234563827515, "best_so_far": -0.0064347474835813046}
+{"call": 6911, "smiles": "O=C(c1ccc(O)cc1)N1CCNCC1", "score": -1.7129307985305786, "best_so_far": -0.0064347474835813046}
+{"call": 6912, "smiles": "C[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0939314365386963, "best_so_far": -0.0064347474835813046}
+{"call": 6913, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1", "score": -1.115822672843933, "best_so_far": -0.0064347474835813046}
+{"call": 6914, "smiles": "O=C(NC1CCCCC1)c1ccc(Cl)cc1", "score": -1.6304389238357544, "best_so_far": -0.0064347474835813046}
+{"call": 6915, "smiles": "O=C(NCC(=O)N1CCCCC1)c1ccc2ccccc2n1", "score": -1.1642762422561646, "best_so_far": -0.0064347474835813046}
+{"call": 6916, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.0056818723678589, "best_so_far": -0.0064347474835813046}
+{"call": 6917, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCO[C@H](c2ccccc2)C1", "score": -1.1734013557434082, "best_so_far": -0.0064347474835813046}
+{"call": 6918, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)cc1", "score": -1.4540958404541016, "best_so_far": -0.0064347474835813046}
+{"call": 6919, "smiles": "OC(=NCC(O)c1ccc(O)cc1)N1CCN(Cc2ccccc2)CC1", "score": -1.412798523902893, "best_so_far": -0.0064347474835813046}
+{"call": 6920, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(F)cc2)C1", "score": -1.3097177743911743, "best_so_far": -0.0064347474835813046}
+{"call": 6921, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)CCCC2", "score": -1.0594028234481812, "best_so_far": -0.0064347474835813046}
+{"call": 6922, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0863969326019287, "best_so_far": -0.0064347474835813046}
+{"call": 6923, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.3039849996566772, "best_so_far": -0.0064347474835813046}
+{"call": 6924, "smiles": "CC(C)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1", "score": -1.2936241626739502, "best_so_far": -0.0064347474835813046}
+{"call": 6925, "smiles": "COc1cccc(CNC(=O)c2cc(Br)no2)c1", "score": -1.5130177736282349, "best_so_far": -0.0064347474835813046}
+{"call": 6926, "smiles": "Cc1ccc(F)c(NC(=O)N2CCC(C(F)(F)F)CC2)c1", "score": -0.803017795085907, "best_so_far": -0.0064347474835813046}
+{"call": 6927, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(O)c1", "score": -1.1391716003417969, "best_so_far": -0.0064347474835813046}
+{"call": 6928, "smiles": "O=C(c1ccn(CC2CCCCC2)n1)N1CCn2cccc2C1", "score": -1.016290307044983, "best_so_far": -0.0064347474835813046}
+{"call": 6929, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9231202602386475, "best_so_far": -0.0064347474835813046}
+{"call": 6930, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9599093198776245, "best_so_far": -0.0064347474835813046}
+{"call": 6931, "smiles": "Cc1cc(C)c(NC(=O)c2ccc(C(C)C)cc2)cc1Br", "score": -0.7274488210678101, "best_so_far": -0.0064347474835813046}
+{"call": 6932, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1175124645233154, "best_so_far": -0.0064347474835813046}
+{"call": 6933, "smiles": "C[NH+]1CCC[C@H](CNC(=O)Nc2ccccn2)C1", "score": -1.640065312385559, "best_so_far": -0.0064347474835813046}
+{"call": 6934, "smiles": "CC(C)c1ccc(NC(=O)[C@H]2CCS(=O)(=O)C2)cc1", "score": -1.583491325378418, "best_so_far": -0.0064347474835813046}
+{"call": 6935, "smiles": "CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1", "score": -1.1296743154525757, "best_so_far": -0.0064347474835813046}
+{"call": 6936, "smiles": "CC(C)c1ccc(NC(=O)C2CCS(=O)(=O)C2)cc1", "score": -1.5354708433151245, "best_so_far": -0.0064347474835813046}
+{"call": 6937, "smiles": "Cc1cc(C)c(NC(=O)c2ccc(C(C)C)cc2)c(F)c1", "score": -0.8111978769302368, "best_so_far": -0.0064347474835813046}
+{"call": 6938, "smiles": "Cc1cc(NC(=O)N2CCC(C(=O)[O-])CC2)ccc1F", "score": -1.1738836765289307, "best_so_far": -0.0064347474835813046}
+{"call": 6939, "smiles": "CCC1CCN(C(=O)NCc2ccc(C)s2)CC1", "score": -1.4352208375930786, "best_so_far": -0.0064347474835813046}
+{"call": 6940, "smiles": "CC(C)C(=O)N1CCC(C(=O)N[C@H]2CC23CCC3)CC1", "score": -1.1212730407714844, "best_so_far": -0.0064347474835813046}
+{"call": 6941, "smiles": "O=C(N[C@H]1CCC[C@H](F)C1)N1CCC(CC(F)(F)F)CC1", "score": -0.9856491088867188, "best_so_far": -0.0064347474835813046}
+{"call": 6942, "smiles": "O=C(Nc1ccc(S)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9985197186470032, "best_so_far": -0.0064347474835813046}
+{"call": 6943, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.9927521347999573, "best_so_far": -0.0064347474835813046}
+{"call": 6944, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.1191686391830444, "best_so_far": -0.0064347474835813046}
+{"call": 6945, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8961020708084106, "best_so_far": -0.0064347474835813046}
+{"call": 6946, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1521127223968506, "best_so_far": -0.0064347474835813046}
+{"call": 6947, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -0.9480432868003845, "best_so_far": -0.0064347474835813046}
+{"call": 6948, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1", "score": -0.8804992437362671, "best_so_far": -0.0064347474835813046}
+{"call": 6949, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9794027209281921, "best_so_far": -0.0064347474835813046}
+{"call": 6950, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(F)c1", "score": -1.146294116973877, "best_so_far": -0.0064347474835813046}
+{"call": 6951, "smiles": "O=C(N[C@@H]1CCC[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.8698716163635254, "best_so_far": -0.0064347474835813046}
+{"call": 6952, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)no1", "score": -1.0324385166168213, "best_so_far": -0.0064347474835813046}
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+{"call": 6954, "smiles": "O=C(c1cc2ccccc2[nH]1)N1CC[C@@H](C[NH+]2CCCCC2)C1", "score": -1.1648192405700684, "best_so_far": -0.0064347474835813046}
+{"call": 6955, "smiles": "O=C(c1cc2ccccc2o1)N1CCC[C@H]1C[C@@H]1CCCCO1", "score": -1.2095834016799927, "best_so_far": -0.0064347474835813046}
+{"call": 6956, "smiles": "C[C@@]1(C[NH+]2CCCCC2)CCN(C(=O)c2cc(Cl)no2)C1", "score": -1.156044602394104, "best_so_far": -0.0064347474835813046}
+{"call": 6957, "smiles": "C[C@]1(C[NH+]2CCCCC2)CCN(C(=O)c2cc(Cl)c[nH]2)C1", "score": -1.2177765369415283, "best_so_far": -0.0064347474835813046}
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+{"call": 6959, "smiles": "[NH3+]C1CCC(C(=O)N2CCN(CCc3ccccc3)CC2)CC1", "score": -1.2935103178024292, "best_so_far": -0.0064347474835813046}
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+{"call": 6962, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -1.0435696840286255, "best_so_far": -0.0064347474835813046}
+{"call": 6963, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.0522652864456177, "best_so_far": -0.0064347474835813046}
+{"call": 6964, "smiles": "Cc1ccc(CNC(=O)c2cc3cc(Cl)ccc3s2)cc1", "score": -1.005210518836975, "best_so_far": -0.0064347474835813046}
+{"call": 6965, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "score": -1.0165784358978271, "best_so_far": -0.0064347474835813046}
+{"call": 6966, "smiles": "CC1(C)CC[C@H](C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.0315743684768677, "best_so_far": -0.0064347474835813046}
+{"call": 6967, "smiles": "CC1(C)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.0326359272003174, "best_so_far": -0.0064347474835813046}
+{"call": 6968, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ncc2c1", "score": -0.8581997752189636, "best_so_far": -0.0064347474835813046}
+{"call": 6969, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2[nH+]1", "score": -1.0894745588302612, "best_so_far": -0.0064347474835813046}
+{"call": 6970, "smiles": "CC(C)c1ccc(C(=O)Nc2c(F)cc(Cl)cc2Cl)cc1", "score": -0.41202759742736816, "best_so_far": -0.0064347474835813046}
+{"call": 6971, "smiles": "Cc1cc(N)cc(C)c1NC(=O)c1ccc(C(C)C)cc1", "score": -0.9214527010917664, "best_so_far": -0.0064347474835813046}
+{"call": 6972, "smiles": "Cc1cc(N)cc(F)c1NC(=O)c1ccc(C(C)C)cc1", "score": -0.7177546620368958, "best_so_far": -0.0064347474835813046}
+{"call": 6973, "smiles": "Cc1cc(NC(=O)c2ccc(C(C)C)cc2)c(C)cc1Cl", "score": -0.7452595233917236, "best_so_far": -0.0064347474835813046}
+{"call": 6974, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.0771386623382568, "best_so_far": -0.0064347474835813046}
+{"call": 6975, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.192747712135315, "best_so_far": -0.0064347474835813046}
+{"call": 6976, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1718190908432007, "best_so_far": -0.0064347474835813046}
+{"call": 6977, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.2981950044631958, "best_so_far": -0.0064347474835813046}
+{"call": 6978, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)on1", "score": -1.1511356830596924, "best_so_far": -0.0064347474835813046}
+{"call": 6979, "smiles": "Cc1csc(NC(=O)c2cc(-c3ccc(O)cc3)[nH]n2)n1", "score": -0.954909086227417, "best_so_far": -0.0064347474835813046}
+{"call": 6980, "smiles": "Cc1cc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)n[nH]1", "score": -0.94491046667099, "best_so_far": -0.0064347474835813046}
+{"call": 6981, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1566162109375, "best_so_far": -0.0064347474835813046}
+{"call": 6982, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.979712724685669, "best_so_far": -0.0064347474835813046}
+{"call": 6983, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8626978993415833, "best_so_far": -0.0064347474835813046}
+{"call": 6984, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7975798845291138, "best_so_far": -0.0064347474835813046}
+{"call": 6985, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210201501846313, "best_so_far": -0.0064347474835813046}
+{"call": 6986, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.2287976741790771, "best_so_far": -0.0064347474835813046}
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+{"call": 6988, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)o1", "score": -0.9588667750358582, "best_so_far": -0.0064347474835813046}
+{"call": 6989, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1265126466751099, "best_so_far": -0.0064347474835813046}
+{"call": 6990, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "score": -1.1135084629058838, "best_so_far": -0.0064347474835813046}
+{"call": 6991, "smiles": "O=C(Nc1cc(-c2ccc(Br)cc2)[nH]n1)c1cc(Cl)c[nH]1", "score": -0.8439623713493347, "best_so_far": -0.0064347474835813046}
+{"call": 6992, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.1567518711090088, "best_so_far": -0.0064347474835813046}
+{"call": 6993, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)on1", "score": -0.9483663439750671, "best_so_far": -0.0064347474835813046}
+{"call": 6994, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)N2CCC(CC(F)(F)F)CC2)C1", "score": -0.9951585531234741, "best_so_far": -0.0064347474835813046}
+{"call": 6995, "smiles": "C[C@@H]1C[C@@H](NC(=O)N2CCC(CC(F)(F)F)CC2)CCO1", "score": -1.1328530311584473, "best_so_far": -0.0064347474835813046}
+{"call": 6996, "smiles": "O=C(N[C@@H]1CCC[C@H](F)C1)N1CCC(CC(F)(F)F)CC1", "score": -0.9072305560112, "best_so_far": -0.0064347474835813046}
+{"call": 6997, "smiles": "[NH3+][C@H]1CCC[C@@H](NC(=O)N2CCC(CC(F)(F)F)CC2)C1", "score": -0.9594749808311462, "best_so_far": -0.0064347474835813046}
+{"call": 6998, "smiles": "COc1ccccc1[C@@H]1C[NH2+]CCN1C(=O)c1cccc(C)n1", "score": -0.9426533579826355, "best_so_far": -0.0064347474835813046}
+{"call": 6999, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "score": -1.0665689706802368, "best_so_far": -0.0064347474835813046}
+{"call": 7000, "smiles": "C[C@H](C(=O)Nc1ccccc1)[NH+]1CCN(c2ccccc2)CC1", "score": -1.504026174545288, "best_so_far": -0.0064347474835813046}
+{"call": 7001, "smiles": "C[C@@H]1CN(C(=O)CNC(=O)c2ccccc2)C[C@H](C)O1", "score": -1.558376431465149, "best_so_far": -0.0064347474835813046}
+{"call": 7002, "smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)O1", "score": -1.5143413543701172, "best_so_far": -0.0064347474835813046}
+{"call": 7003, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.3924274444580078, "best_so_far": -0.0064347474835813046}
+{"call": 7004, "smiles": "CC[C@](C)(O)CNC(=O)N1CCN(c2ccccc2)CC1", "score": -1.557639718055725, "best_so_far": -0.0064347474835813046}
+{"call": 7005, "smiles": "O=C(CCCOc1ccccc1)NCc1ccccc1", "score": -1.7019381523132324, "best_so_far": -0.0064347474835813046}
+{"call": 7006, "smiles": "N#Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1", "score": -1.52511465549469, "best_so_far": -0.0064347474835813046}
+{"call": 7007, "smiles": "Cc1ccc(C2CCN(C(=O)N[C@H]3CCCC[C@H]3O)CC2)cc1", "score": -1.1191256046295166, "best_so_far": -0.0064347474835813046}
+{"call": 7008, "smiles": "Cc1cscc1C(=O)N1CC[NH+](CCc2cccc(F)c2)CC1", "score": -1.1487175226211548, "best_so_far": -0.0064347474835813046}
+{"call": 7009, "smiles": "C[C@H](c1ccc(O)cc1)[NH+]1CCN(Cc2ccc(Cl)s2)CC1", "score": -0.9892548322677612, "best_so_far": -0.0064347474835813046}
+{"call": 7010, "smiles": "Cn1ccc(NC(=O)c2coc(-c3ccc(Cl)cc3)n2)n1", "score": -1.0235698223114014, "best_so_far": -0.0064347474835813046}
+{"call": 7011, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6630577445030212, "best_so_far": -0.0064347474835813046}
+{"call": 7012, "smiles": "Nc1cc(I)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -0.9337062835693359, "best_so_far": -0.0064347474835813046}
+{"call": 7013, "smiles": "Cc1cccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.2112208604812622, "best_so_far": -0.0064347474835813046}
+{"call": 7014, "smiles": "Cc1nc(Cl)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8002665638923645, "best_so_far": -0.0064347474835813046}
+{"call": 7015, "smiles": "CC(C)(O)CNC(=O)N1CCC(c2cccc(F)c2)CC1", "score": -1.3669513463974, "best_so_far": -0.0064347474835813046}
+{"call": 7016, "smiles": "N#Cc1ccc(CNC(=O)c2ccc(F)c(Cl)c2)cc1", "score": -1.1548305749893188, "best_so_far": -0.0064347474835813046}
+{"call": 7017, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.5481994152069092, "best_so_far": -0.0064347474835813046}
+{"call": 7018, "smiles": "C[C@H]1CC[C@@H](NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)C1", "score": -1.1801133155822754, "best_so_far": -0.0064347474835813046}
+{"call": 7019, "smiles": "Cc1ccc(COC(=O)NC2CCCCC2)cc1", "score": -1.6798146963119507, "best_so_far": -0.0064347474835813046}
+{"call": 7020, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7975502014160156, "best_so_far": -0.0064347474835813046}
+{"call": 7021, "smiles": "O=C(NCC1CCOCC1)Nc1ccc(Br)cn1", "score": -1.5340031385421753, "best_so_far": -0.0064347474835813046}
+{"call": 7022, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.113002061843872, "best_so_far": -0.0064347474835813046}
+{"call": 7023, "smiles": "Cc1ccc(C(=O)N2CCN(C(C)c3ccccc3)CC2)cc1", "score": -1.1544175148010254, "best_so_far": -0.0064347474835813046}
+{"call": 7024, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](CC2CCOCC2)CC1", "score": -1.1228384971618652, "best_so_far": -0.0064347474835813046}
+{"call": 7025, "smiles": "C[NH+]1CCC(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)CC1", "score": -1.5134572982788086, "best_so_far": -0.0064347474835813046}
+{"call": 7026, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2cccc(Cl)c2)s1", "score": -0.6976192593574524, "best_so_far": -0.0064347474835813046}
+{"call": 7027, "smiles": "C[C@H](N=C(O)Cc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1", "score": -1.055803894996643, "best_so_far": -0.0064347474835813046}
+{"call": 7028, "smiles": "O=C(N[C@@H]1CCO[C@H](c2cccc(F)c2)C1)c1ccccc1F", "score": -1.0764418840408325, "best_so_far": -0.0064347474835813046}
+{"call": 7029, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.1023361682891846, "best_so_far": -0.0064347474835813046}
+{"call": 7030, "smiles": "CC(C)(Cc1ccc(F)cc1)C(=O)N1CCC([NH+]2CCCC2)CC1", "score": -0.9992155432701111, "best_so_far": -0.0064347474835813046}
+{"call": 7031, "smiles": "C[NH+](C)C1CCN(C(=O)C2CCN(c3ccccc3)CC2)CC1", "score": -1.0592714548110962, "best_so_far": -0.0064347474835813046}
+{"call": 7032, "smiles": "O=C([C@@H]1CCc2cc(Cl)ccc2C1)N1CCC(c2cccc(F)c2)CC1", "score": -0.39677777886390686, "best_so_far": -0.0064347474835813046}
+{"call": 7033, "smiles": "O=C(C[NH+]1CCCC2(CCCCC2)C1)N1CCC(c2ccccc2)CC1", "score": -1.2522838115692139, "best_so_far": -0.0064347474835813046}
+{"call": 7034, "smiles": "Fc1ccc(C[NH2+][C@@H]2CCO[C@@H](c3ccc(Br)cc3)C2)cc1", "score": -1.1834686994552612, "best_so_far": -0.0064347474835813046}
+{"call": 7035, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1840596199035645, "best_so_far": -0.0064347474835813046}
+{"call": 7036, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3053112030029297, "best_so_far": -0.0064347474835813046}
+{"call": 7037, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.2731475830078125, "best_so_far": -0.0064347474835813046}
+{"call": 7038, "smiles": "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1cccc(Br)c1", "score": -1.2659436464309692, "best_so_far": -0.0064347474835813046}
+{"call": 7039, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9849926233291626, "best_so_far": -0.0064347474835813046}
+{"call": 7040, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2c2cccc(F)c2)o1", "score": -1.166349172592163, "best_so_far": -0.0064347474835813046}
+{"call": 7041, "smiles": "C[C@H]1CN(C(=O)Nc2cccc(O)c2)CCN1c1ccccc1", "score": -1.1944315433502197, "best_so_far": -0.0064347474835813046}
+{"call": 7042, "smiles": "Cc1nc(-c2ccc(NC(=O)[C@@H]3CC[C@@H](F)C3)cc2)n[nH]1", "score": -0.8748138546943665, "best_so_far": -0.0064347474835813046}
+{"call": 7043, "smiles": "O=C(N[C@H]1CC12CCOCC2)[C@@H]1CCCC[C@H]1c1ccccc1", "score": -1.3464860916137695, "best_so_far": -0.0064347474835813046}
+{"call": 7044, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[C@@H](c2ccccc2F)C1", "score": -0.9736886620521545, "best_so_far": -0.0064347474835813046}
+{"call": 7045, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "score": -0.6982508897781372, "best_so_far": -0.0064347474835813046}
+{"call": 7046, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(O)cc1Cl", "score": -1.0208138227462769, "best_so_far": -0.0064347474835813046}
+{"call": 7047, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)cc1", "score": -1.1435232162475586, "best_so_far": -0.0064347474835813046}
+{"call": 7048, "smiles": "O=C(C1CCOCC1)N1CCC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.2777972221374512, "best_so_far": -0.0064347474835813046}
+{"call": 7049, "smiles": "Cc1cccc(C(=O)N2CCN([C@H](C)C3CCCCC3)CC2)c1", "score": -1.0618298053741455, "best_so_far": -0.0064347474835813046}
+{"call": 7050, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)no1", "score": -1.13276207447052, "best_so_far": -0.0064347474835813046}
+{"call": 7051, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9114898443222046, "best_so_far": -0.0064347474835813046}
+{"call": 7052, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1251550912857056, "best_so_far": -0.0064347474835813046}
+{"call": 7053, "smiles": "Cn1ccc(C(=O)Nc2ccnn2-c2ccc(F)cc2)n1", "score": -1.0307310819625854, "best_so_far": -0.0064347474835813046}
+{"call": 7054, "smiles": "Cc1ccc(C(=O)Nc2ccccc2N2CCNC2=O)cc1", "score": -1.27683424949646, "best_so_far": -0.0064347474835813046}
+{"call": 7055, "smiles": "CN(C)c1ccccc1CNC(=O)[C@H]1CCCC[NH+]1C", "score": -1.2569801807403564, "best_so_far": -0.0064347474835813046}
+{"call": 7056, "smiles": "COc1ccccc1C(=O)Nc1ccc2c(c1)C[C@@H](C)O2", "score": -1.3854457139968872, "best_so_far": -0.0064347474835813046}
+{"call": 7057, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccccc2-c2ccccc2)c1", "score": -1.053030252456665, "best_so_far": -0.0064347474835813046}
+{"call": 7058, "smiles": "Cc1ccc(C(=O)N2CCC[C@@H]2Cc2ccc(F)cc2)s1", "score": -1.0169497728347778, "best_so_far": -0.0064347474835813046}
+{"call": 7059, "smiles": "Cn1cc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)cn1", "score": -1.1006914377212524, "best_so_far": -0.0064347474835813046}
+{"call": 7060, "smiles": "COc1ccc(CN2CCN(c3ccc(C#N)cc3)CC2)cc1", "score": -1.3127113580703735, "best_so_far": -0.0064347474835813046}
+{"call": 7061, "smiles": "Cc1cccc(C[C@@H]2CCCN2C(=O)c2cc(C)on2)c1", "score": -1.2221922874450684, "best_so_far": -0.0064347474835813046}
+{"call": 7062, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.43204566836357117, "best_so_far": -0.0064347474835813046}
+{"call": 7063, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.90696781873703, "best_so_far": -0.0064347474835813046}
+{"call": 7064, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3275555968284607, "best_so_far": -0.0064347474835813046}
+{"call": 7065, "smiles": "C[C@H]1C[C@H](C(=O)N2CCC(c3ccc(F)cc3)CC2)CC(C)(C)O1", "score": -0.9533357620239258, "best_so_far": -0.0064347474835813046}
+{"call": 7066, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)c1ccc2[nH]ccc2c1", "score": -1.0715075731277466, "best_so_far": -0.0064347474835813046}
+{"call": 7067, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(Br)cc2)cn1", "score": -0.9829228520393372, "best_so_far": -0.0064347474835813046}
+{"call": 7068, "smiles": "Cc1cc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.242295265197754, "best_so_far": -0.0064347474835813046}
+{"call": 7069, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)N1CCC[C@H]1c1ccccc1", "score": -1.3699277639389038, "best_so_far": -0.0064347474835813046}
+{"call": 7070, "smiles": "O=C(Nc1ccc(N2CCC(O)CC2)cc1)c1ccccc1F", "score": -1.2410486936569214, "best_so_far": -0.0064347474835813046}
+{"call": 7071, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1927274465560913, "best_so_far": -0.0064347474835813046}
+{"call": 7072, "smiles": "O=C(NC1CCC(F)(F)CC1)c1ccc(-c2ccccc2)cc1", "score": -1.137285828590393, "best_so_far": -0.0064347474835813046}
+{"call": 7073, "smiles": "Cc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2602730989456177, "best_so_far": -0.0064347474835813046}
+{"call": 7074, "smiles": "C[C@@H]1C[NH2+]CCN1c1ccc(C(=O)Nc2ccc(F)cc2)cc1", "score": -0.9576229453086853, "best_so_far": -0.0064347474835813046}
+{"call": 7075, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9139423370361328, "best_so_far": -0.0064347474835813046}
+{"call": 7076, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2219274044036865, "best_so_far": -0.0064347474835813046}
+{"call": 7077, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccccc1O", "score": -0.9227752685546875, "best_so_far": -0.0064347474835813046}
+{"call": 7078, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Br", "score": -0.8555315136909485, "best_so_far": -0.0064347474835813046}
+{"call": 7079, "smiles": "Nc1ccccc1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9922645688056946, "best_so_far": -0.0064347474835813046}
+{"call": 7080, "smiles": "C[NH+]1CCC(NC(=O)[C@@H]2CCCN(c3ccccc3F)C2)CC1", "score": -1.0420962572097778, "best_so_far": -0.0064347474835813046}
+{"call": 7081, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCC[C@H](c3ccccc3F)C2)C1", "score": -1.0951815843582153, "best_so_far": -0.0064347474835813046}
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+{"call": 7083, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccc(Br)cn1", "score": -0.9057911038398743, "best_so_far": -0.0064347474835813046}
+{"call": 7084, "smiles": "[NH3+]c1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -1.0447747707366943, "best_so_far": -0.0064347474835813046}
+{"call": 7085, "smiles": "O=C(Nc1ccc(F)cc1)N1CC(c2cccc(F)c2)C1", "score": -1.1293861865997314, "best_so_far": -0.0064347474835813046}
+{"call": 7086, "smiles": "Cc1ccc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1", "score": -1.1426169872283936, "best_so_far": -0.0064347474835813046}
+{"call": 7087, "smiles": "O=C(c1ccc(O)cc1)N1CCC(C(=O)N2CCCC2)CC1", "score": -1.1988290548324585, "best_so_far": -0.0064347474835813046}
+{"call": 7088, "smiles": "O=C([O-])c1ccc(C(=O)N2CCC([NH+]3CCCC3)CC2)cc1", "score": -1.1420001983642578, "best_so_far": -0.0064347474835813046}
+{"call": 7089, "smiles": "O=C(O)C1CCN(C(=O)c2ccc(N3CCCC3)nc2)CC1", "score": -1.0815201997756958, "best_so_far": -0.0064347474835813046}
+{"call": 7090, "smiles": "Cc1ccc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)s1", "score": -1.003933310508728, "best_so_far": -0.0064347474835813046}
+{"call": 7091, "smiles": "Cn1cc(C(=O)N2CCC[C@@H]2Cc2ccc(Cl)cc2)cn1", "score": -1.0165451765060425, "best_so_far": -0.0064347474835813046}
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+{"call": 7093, "smiles": "Cc1ccc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)o1", "score": -1.3449366092681885, "best_so_far": -0.0064347474835813046}
+{"call": 7094, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c1", "score": -0.9689559936523438, "best_so_far": -0.0064347474835813046}
+{"call": 7095, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.5884733200073242, "best_so_far": -0.0064347474835813046}
+{"call": 7096, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.6102019548416138, "best_so_far": -0.0064347474835813046}
+{"call": 7097, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc(C)c1O", "score": -0.7132389545440674, "best_so_far": -0.0064347474835813046}
+{"call": 7098, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4109874963760376, "best_so_far": -0.0064347474835813046}
+{"call": 7099, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.73786461353302, "best_so_far": -0.0064347474835813046}
+{"call": 7100, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5870904922485352, "best_so_far": -0.0064347474835813046}
+{"call": 7101, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.40191835165023804, "best_so_far": -0.0064347474835813046}
+{"call": 7102, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1I", "score": -0.8326497673988342, "best_so_far": -0.0064347474835813046}
+{"call": 7103, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(F)cn2)C1", "score": -0.9799249768257141, "best_so_far": -0.0064347474835813046}
+{"call": 7104, "smiles": "O=C(Nc1ccccc1O)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "score": -1.1166986227035522, "best_so_far": -0.0064347474835813046}
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+{"call": 7236, "smiles": "CNC(=O)Cc1ccccc1", "score": -1.9466986656188965, "best_so_far": -0.0064347474835813046}
+{"call": 7237, "smiles": "CNC(=O)Cc1ccccc1", "score": -1.9466094970703125, "best_so_far": -0.0064347474835813046}
+{"call": 7238, "smiles": "CCOc1ccc(C(=O)NC)cc1", "score": -1.8287973403930664, "best_so_far": -0.0064347474835813046}
+{"call": 7239, "smiles": "CCOc1ccc(C(=O)NC)cc1", "score": -1.8281131982803345, "best_so_far": -0.0064347474835813046}
+{"call": 7240, "smiles": "CCOc1ccc(CNC=O)cc1", "score": -1.9217454195022583, "best_so_far": -0.0064347474835813046}
+{"call": 7241, "smiles": "CCOc1ccc(C(=O)NC)cc1", "score": -1.8287979364395142, "best_so_far": -0.0064347474835813046}
+{"call": 7242, "smiles": "CNC(=O)Cc1ccc(OC)cc1", "score": -1.8377379179000854, "best_so_far": -0.0064347474835813046}
+{"call": 7243, "smiles": "CNC(=O)Cc1ccc(OC)cc1", "score": -1.8378362655639648, "best_so_far": -0.0064347474835813046}
+{"call": 7244, "smiles": "CNC(=O)Cc1ccc(OC)cc1", "score": -1.8376567363739014, "best_so_far": -0.0064347474835813046}
+{"call": 7245, "smiles": "CNC(=O)Cc1ccc(OC)cc1", "score": -1.8377952575683594, "best_so_far": -0.0064347474835813046}
+{"call": 7246, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2nc(O)[nH]c2c1", "score": -1.2928441762924194, "best_so_far": -0.0064347474835813046}
+{"call": 7247, "smiles": "Fc1ccc(OCC2CCN(c3cccc(Cl)c3)CC2)cc1", "score": -1.17827308177948, "best_so_far": -0.0064347474835813046}
+{"call": 7248, "smiles": "CC[NH+]1CCC(CNC(=O)c2ccc(Br)s2)CC1", "score": -1.2130259275436401, "best_so_far": -0.0064347474835813046}
+{"call": 7249, "smiles": "CC(C)(C)OC(=O)C1(C(O)C(F)(F)F)CCCCC1", "score": -1.5783512592315674, "best_so_far": -0.0064347474835813046}
+{"call": 7250, "smiles": "O=C(NCc1ccc(Br)c(F)c1)c1cc2ccccc2o1", "score": -0.971868634223938, "best_so_far": -0.0064347474835813046}
+{"call": 7251, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(I)cc3)cc2)cc1", "score": -1.0426781177520752, "best_so_far": -0.0064347474835813046}
+{"call": 7252, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0136317014694214, "best_so_far": -0.0064347474835813046}
+{"call": 7253, "smiles": "O=C(C[NH+]1CCc2sccc2C1)NCc1ccc(F)cc1", "score": -1.1929088830947876, "best_so_far": -0.0064347474835813046}
+{"call": 7254, "smiles": "COC(CNCc1ccc(Cl)cc1)c1ccccc1", "score": -1.5808922052383423, "best_so_far": -0.0064347474835813046}
+{"call": 7255, "smiles": "Cc1cc(NC(=O)c2ccn(C)n2)nn1-c1ccccc1", "score": -1.104332447052002, "best_so_far": -0.0064347474835813046}
+{"call": 7256, "smiles": "NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(F)cc2)cc1", "score": -1.410597324371338, "best_so_far": -0.0064347474835813046}
+{"call": 7257, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9600460529327393, "best_so_far": -0.0064347474835813046}
+{"call": 7258, "smiles": "Cc1ccc([C@H]2OCC[C@@H]2NC(=O)c2ccc(C)s2)cc1", "score": -1.2000863552093506, "best_so_far": -0.0064347474835813046}
+{"call": 7259, "smiles": "Nc1cc(NCc2ccc(N3CCCCC3)cc2)ccc1F", "score": -1.144836664199829, "best_so_far": -0.0064347474835813046}
+{"call": 7260, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0594329833984375, "best_so_far": -0.0064347474835813046}
+{"call": 7261, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0693113803863525, "best_so_far": -0.0064347474835813046}
+{"call": 7262, "smiles": "C[C@H]1C[NH+](CC(=O)NCC(C)(C)c2ccccc2)CCO1", "score": -1.6156688928604126, "best_so_far": -0.0064347474835813046}
+{"call": 7263, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0237146615982056, "best_so_far": -0.0064347474835813046}
+{"call": 7264, "smiles": "O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC(c2ccccc2)CC1", "score": -1.1516512632369995, "best_so_far": -0.0064347474835813046}
+{"call": 7265, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -0.9819654822349548, "best_so_far": -0.0064347474835813046}
+{"call": 7266, "smiles": "CC(C)CCC(=O)N[C@@H]1CCCN(C(=O)c2ccccc2)C1", "score": -1.425575613975525, "best_so_far": -0.0064347474835813046}
+{"call": 7267, "smiles": "O=C(N[C@@H]1CC[C@H]2CCC[NH+]2C1)c1csc(C2CCCCC2)n1", "score": -0.8386375904083252, "best_so_far": -0.0064347474835813046}
+{"call": 7268, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)n[nH]2)cc1", "score": -1.0767226219177246, "best_so_far": -0.0064347474835813046}
+{"call": 7269, "smiles": "C[C@]1(C(=O)OCc2ccccc2)CC(C2CCCCC2)=NO1", "score": -1.5505210161209106, "best_so_far": -0.0064347474835813046}
+{"call": 7270, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cn1", "score": -1.0582472085952759, "best_so_far": -0.0064347474835813046}
+{"call": 7271, "smiles": "CC1CN(C(=O)c2ccccc2Br)CCN1Cc1ccccc1", "score": -1.0909159183502197, "best_so_far": -0.0064347474835813046}
+{"call": 7272, "smiles": "C[NH+]1CCN(CC(=O)Nc2nc(-c3ccccc3F)cs2)CC1", "score": -0.9039186239242554, "best_so_far": -0.0064347474835813046}
+{"call": 7273, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1600617170333862, "best_so_far": -0.0064347474835813046}
+{"call": 7274, "smiles": "Cc1ccc2ncn(CC(=O)NCc3ccccc3)c2c1", "score": -1.352851390838623, "best_so_far": -0.0064347474835813046}
+{"call": 7275, "smiles": "O=C(CSC1CCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0715054273605347, "best_so_far": -0.0064347474835813046}
+{"call": 7276, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.1107257604599, "best_so_far": -0.0064347474835813046}
+{"call": 7277, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1", "score": -0.9781059622764587, "best_so_far": -0.0064347474835813046}
+{"call": 7278, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCCC2)C1)c1c[nH]c2ccccc12", "score": -1.1593505144119263, "best_so_far": -0.0064347474835813046}
+{"call": 7279, "smiles": "CS(=O)(=O)[C@H]1CCCN(C(=O)c2csc(C3CCCCC3)n2)CC1", "score": -0.949769139289856, "best_so_far": -0.0064347474835813046}
+{"call": 7280, "smiles": "Cc1ccc(-c2nc(CC(=O)NC3CCCCC3)no2)o1", "score": -1.3110231161117554, "best_so_far": -0.0064347474835813046}
+{"call": 7281, "smiles": "c1ccc(N2CC[NH+](Cc3nnc(C4CCCCC4)o3)CC2)nc1", "score": -1.0969570875167847, "best_so_far": -0.0064347474835813046}
+{"call": 7282, "smiles": "O=C(COc1ccc(Br)cc1)N[C@@H]1CCOC2(CCC2)C1", "score": -1.4825061559677124, "best_so_far": -0.0064347474835813046}
+{"call": 7283, "smiles": "Cc1cc(F)ccc1NC(=O)COc1ccc(Cl)c(Cl)c1", "score": -0.8585000038146973, "best_so_far": -0.0064347474835813046}
+{"call": 7284, "smiles": "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccc1", "score": -1.3116928339004517, "best_so_far": -0.0064347474835813046}
+{"call": 7285, "smiles": "Cc1ccc(OCC(=O)Nc2ccc3c(c2)CCO3)cc1", "score": -1.5081368684768677, "best_so_far": -0.0064347474835813046}
+{"call": 7286, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -1.055580735206604, "best_so_far": -0.0064347474835813046}
+{"call": 7287, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -1.0644567012786865, "best_so_far": -0.0064347474835813046}
+{"call": 7288, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9769832491874695, "best_so_far": -0.0064347474835813046}
+{"call": 7289, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)C1", "score": -1.1179747581481934, "best_so_far": -0.0064347474835813046}
+{"call": 7290, "smiles": "O=C(NCc1cc2ccccc2o1)c1ccc([O-])c(F)c1", "score": -1.1166120767593384, "best_so_far": -0.0064347474835813046}
+{"call": 7291, "smiles": "O=C(Nc1cnn(-c2ccccc2)c1)c1cc2ccccc2s1", "score": -1.0537352561950684, "best_so_far": -0.0064347474835813046}
+{"call": 7292, "smiles": "Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)ccc1F", "score": -0.8989388942718506, "best_so_far": -0.0064347474835813046}
+{"call": 7293, "smiles": "O=C(NCCC(=O)N1CCSCC1)c1cc2ccccc2s1", "score": -1.0520708560943604, "best_so_far": -0.0064347474835813046}
+{"call": 7294, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "score": -1.4377657175064087, "best_so_far": -0.0064347474835813046}
+{"call": 7295, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1ccccc1Br", "score": -0.9519654512405396, "best_so_far": -0.0064347474835813046}
+{"call": 7296, "smiles": "O=C(C[NH+]1CCc2sccc2C1)NCc1ccc(Cl)cc1", "score": -1.1206514835357666, "best_so_far": -0.0064347474835813046}
+{"call": 7297, "smiles": "Cc1ccc(CNC(=O)C(=O)N2CCC(C)CC2)cc1", "score": -1.5631985664367676, "best_so_far": -0.0064347474835813046}
+{"call": 7298, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617046117782593, "best_so_far": -0.0064347474835813046}
+{"call": 7299, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1777008771896362, "best_so_far": -0.0064347474835813046}
+{"call": 7300, "smiles": "O=C(c1ccc(Br)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.0192312002182007, "best_so_far": -0.0064347474835813046}
+{"call": 7301, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4842215776443481, "best_so_far": -0.0064347474835813046}
+{"call": 7302, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1", "score": -1.0722026824951172, "best_so_far": -0.0064347474835813046}
+{"call": 7303, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Br)c1", "score": -1.0016032457351685, "best_so_far": -0.0064347474835813046}
+{"call": 7304, "smiles": "Cc1ccc(Cl)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.147214412689209, "best_so_far": -0.0064347474835813046}
+{"call": 7305, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.2841806411743164, "best_so_far": -0.0064347474835813046}
+{"call": 7306, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2894808053970337, "best_so_far": -0.0064347474835813046}
+{"call": 7307, "smiles": "CC(C)CC(=O)Nc1ccc(OC(=O)C(C)(C)C)cc1", "score": -1.5470157861709595, "best_so_far": -0.0064347474835813046}
+{"call": 7308, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0007685422897339, "best_so_far": -0.0064347474835813046}
+{"call": 7309, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8996875882148743, "best_so_far": -0.0064347474835813046}
+{"call": 7310, "smiles": "Cc1cc(C)c(OCC(=O)Nc2ccc(Cl)cc2)c(C)c1", "score": -1.077298879623413, "best_so_far": -0.0064347474835813046}
+{"call": 7311, "smiles": "Cc1cc(C)c(OCC(=O)Nc2ccc(F)cc2)cc1C", "score": -1.1412650346755981, "best_so_far": -0.0064347474835813046}
+{"call": 7312, "smiles": "CS(=O)(=O)c1ccccc1OCC(=O)Nc1ccccc1", "score": -1.565426230430603, "best_so_far": -0.0064347474835813046}
+{"call": 7313, "smiles": "Cc1cc(C)c(OCC(=O)Nc2ccc(F)cc2)cc1Cl", "score": -0.9910793304443359, "best_so_far": -0.0064347474835813046}
+{"call": 7314, "smiles": "O=C(N[C@H]1CCO[C@@H]1C1CCCC1)[C@H]1COc2ccccc2O1", "score": -1.2909516096115112, "best_so_far": -0.0064347474835813046}
+{"call": 7315, "smiles": "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1cc2ccccc2o1", "score": -1.098260760307312, "best_so_far": -0.0064347474835813046}
+{"call": 7316, "smiles": "O=C(NC[C@H](O)c1ccc2ccccc2c1)c1ccc(F)cc1", "score": -1.1076464653015137, "best_so_far": -0.0064347474835813046}
+{"call": 7317, "smiles": "O=C(Nc1nc(-c2ccccc2)cs1)c1cc2ccccc2s1", "score": -0.8807265758514404, "best_so_far": -0.0064347474835813046}
+{"call": 7318, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)C1", "score": -0.9973994493484497, "best_so_far": -0.0064347474835813046}
+{"call": 7319, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.017295479774475, "best_so_far": -0.0064347474835813046}
+{"call": 7320, "smiles": "Cc1ccc([C@H]2CCCN2C(=O)N[C@@H]2CC[NH+](C)C2)cc1", "score": -1.2056682109832764, "best_so_far": -0.0064347474835813046}
+{"call": 7321, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)C1", "score": -1.105696201324463, "best_so_far": -0.0064347474835813046}
+{"call": 7322, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1ccn(C2CCCCC2)n1", "score": -1.0961875915527344, "best_so_far": -0.0064347474835813046}
+{"call": 7323, "smiles": "CC(=O)N1CCN(C(=O)c2csc(C3CCCCC3)n2)CC1", "score": -0.967639148235321, "best_so_far": -0.0064347474835813046}
+{"call": 7324, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1ccn(C2CCCCC2)n1", "score": -0.9739850759506226, "best_so_far": -0.0064347474835813046}
+{"call": 7325, "smiles": "O=C(N[C@H]1CCC(F)(F)C1)c1cc(C2CCCCC2)on1", "score": -1.2135002613067627, "best_so_far": -0.0064347474835813046}
+{"call": 7326, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.8535229563713074, "best_so_far": -0.0064347474835813046}
+{"call": 7327, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)on1", "score": -1.1410852670669556, "best_so_far": -0.0064347474835813046}
+{"call": 7328, "smiles": "Cn1cc(NC(=O)c2cc[nH]c2-c2ccc(F)cc2)cn1", "score": -1.0919910669326782, "best_so_far": -0.0064347474835813046}
+{"call": 7329, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.829953670501709, "best_so_far": -0.0064347474835813046}
+{"call": 7330, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)o1", "score": -1.0870829820632935, "best_so_far": -0.0064347474835813046}
+{"call": 7331, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1053500175476074, "best_so_far": -0.0064347474835813046}
+{"call": 7332, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -0.9296265840530396, "best_so_far": -0.0064347474835813046}
+{"call": 7333, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cn1", "score": -1.098854660987854, "best_so_far": -0.0064347474835813046}
+{"call": 7334, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3csc(C)n3)C2)cc1", "score": -0.951546847820282, "best_so_far": -0.0064347474835813046}
+{"call": 7335, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)on1", "score": -1.0744071006774902, "best_so_far": -0.0064347474835813046}
+{"call": 7336, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.086470127105713, "best_so_far": -0.0064347474835813046}
+{"call": 7337, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)no1", "score": -1.1190265417099, "best_so_far": -0.0064347474835813046}
+{"call": 7338, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517232537269592, "best_so_far": -0.0064347474835813046}
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+{"call": 7467, "smiles": "O=CN1CCNCC1", "score": -2.059305429458618, "best_so_far": -0.0064347474835813046}
+{"call": 7468, "smiles": "O=C(c1ccc(N2CC2)cc1)N1CCN(c2ccccc2)CC1", "score": -1.1402802467346191, "best_so_far": -0.0064347474835813046}
+{"call": 7469, "smiles": "O=Cc1ccc(N2CCCC2)cc1", "score": -1.8273752927780151, "best_so_far": -0.0064347474835813046}
+{"call": 7470, "smiles": "O=Cc1ccccc1", "score": -2.087827444076538, "best_so_far": -0.0064347474835813046}
+{"call": 7471, "smiles": "O=C(c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.5605298280715942, "best_so_far": -0.0064347474835813046}
+{"call": 7472, "smiles": "O=CNCC1C[NH+](C2CCCCC2)C1", "score": -1.8041858673095703, "best_so_far": -0.0064347474835813046}
+{"call": 7473, "smiles": "O=C(NCC1C[NH+](C2CCCCC2)C1)C1=CC=C1", "score": -1.6212947368621826, "best_so_far": -0.0064347474835813046}
+{"call": 7474, "smiles": "O=CNCC1C[NH+](C2CCCCC2)C1", "score": -1.8035584688186646, "best_so_far": -0.0064347474835813046}
+{"call": 7475, "smiles": "O=CNCC1C[NH+](C2CCCCC2)C1", "score": -1.8046389818191528, "best_so_far": -0.0064347474835813046}
+{"call": 7476, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.655155897140503, "best_so_far": -0.0064347474835813046}
+{"call": 7477, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.5652525424957275, "best_so_far": -0.0064347474835813046}
+{"call": 7478, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.6708141565322876, "best_so_far": -0.0064347474835813046}
+{"call": 7479, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.5656956434249878, "best_so_far": -0.0064347474835813046}
+{"call": 7480, "smiles": "CNC(=O)N1CCC[C@H]1c1cccc(C)c1", "score": -1.6717467308044434, "best_so_far": -0.0064347474835813046}
+{"call": 7481, "smiles": "Cc1ccccc1", "score": -2.1263461112976074, "best_so_far": -0.0064347474835813046}
+{"call": 7482, "smiles": "CNC(=O)N1CC[C@@H](c2cccc(C)c2)C1", "score": -1.6063019037246704, "best_so_far": -0.0064347474835813046}
+{"call": 7483, "smiles": "Cc1ccccc1", "score": -2.126344680786133, "best_so_far": -0.0064347474835813046}
+{"call": 7484, "smiles": "O=CNCc1ccc(-c2nn[n-]n2)cc1", "score": -1.7332340478897095, "best_so_far": -0.0064347474835813046}
+{"call": 7485, "smiles": "CNC(=O)c1ccccc1", "score": -1.966273307800293, "best_so_far": -0.0064347474835813046}
+{"call": 7486, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.5657161474227905, "best_so_far": -0.0064347474835813046}
+{"call": 7487, "smiles": "O=CNCc1ccc(-c2nn[n-]n2)cc1", "score": -1.7468448877334595, "best_so_far": -0.0064347474835813046}
+{"call": 7488, "smiles": "O=CNCc1ccc(C(F)(F)F)cc1", "score": -1.7714756727218628, "best_so_far": -0.0064347474835813046}
+{"call": 7489, "smiles": "O=CNCc1ccc(C(F)(F)F)cc1", "score": -1.723989725112915, "best_so_far": -0.0064347474835813046}
+{"call": 7490, "smiles": "O=CNCc1ccc(C(F)(F)F)cc1", "score": -1.7582955360412598, "best_so_far": -0.0064347474835813046}
+{"call": 7491, "smiles": "O=CNCc1ccc(C(F)(F)F)cc1", "score": -1.7581864595413208, "best_so_far": -0.0064347474835813046}
+{"call": 7492, "smiles": "CNC(=O)c1ccccc1", "score": -1.9662736654281616, "best_so_far": -0.0064347474835813046}
+{"call": 7493, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": -0.0064347474835813046}
+{"call": 7494, "smiles": "C1CCNC1", "score": -2.225653648376465, "best_so_far": -0.0064347474835813046}
+{"call": 7495, "smiles": "O=CNc1ccccc1", "score": -2.0895395278930664, "best_so_far": -0.0064347474835813046}
+{"call": 7496, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.774548053741455, "best_so_far": -0.0064347474835813046}
+{"call": 7497, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.7879629135131836, "best_so_far": -0.0064347474835813046}
+{"call": 7498, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.7865502834320068, "best_so_far": -0.0064347474835813046}
+{"call": 7499, "smiles": "O=C(c1ccc(-c2ccccc2)cc1)N1CCNCC1", "score": -1.5319523811340332, "best_so_far": -0.0064347474835813046}
+{"call": 7500, "smiles": "O=C(c1cc(Cl)ccc1F)N1CCC(Oc2ccccc2)CC1", "score": -1.011489987373352, "best_so_far": -0.0064347474835813046}
+{"call": 7501, "smiles": "CC(C)(O)CCC(=O)N1CCN(c2ccccc2-c2ccccc2)CC1", "score": -1.308050513267517, "best_so_far": -0.0064347474835813046}
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+{"call": 7503, "smiles": "O=C(N[C@@H]1CCO[C@H]1c1ccccc1)c1ccc2nc[nH]c2c1", "score": -1.1247857809066772, "best_so_far": -0.0064347474835813046}
+{"call": 7504, "smiles": "CN1CCC[C@@H](NC(=O)C(=O)Nc2ccc(F)cc2)C1", "score": -1.303213119506836, "best_so_far": -0.0064347474835813046}
+{"call": 7505, "smiles": "O=C1Cc2cc(CNC(=O)C3CCCCC3)ccc2N1", "score": -1.4665731191635132, "best_so_far": -0.0064347474835813046}
+{"call": 7506, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@H]1CC[C@H](c2ccccc2)CC1", "score": -0.9430427551269531, "best_so_far": -0.0064347474835813046}
+{"call": 7507, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9793978333473206, "best_so_far": -0.0064347474835813046}
+{"call": 7508, "smiles": "Cc1cc(C(=O)Nc2csc(-c3ccc(Br)cc3)n2)no1", "score": -0.8934785723686218, "best_so_far": -0.0064347474835813046}
+{"call": 7509, "smiles": "O[C@H](CN1CC[NH+](C[C@H]2CCCO2)CC1)c1ccc(Br)cc1", "score": -1.4605984687805176, "best_so_far": -0.0064347474835813046}
+{"call": 7510, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccc2)cc1", "score": -1.5248894691467285, "best_so_far": -0.0064347474835813046}
+{"call": 7511, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)[C@@H]1CC[NH+]2CCC[C@@H]2C1", "score": -1.0717309713363647, "best_so_far": -0.0064347474835813046}
+{"call": 7512, "smiles": "CC(=O)Nc1ccc(NC(=O)CC(=O)C(C)C)cc1", "score": -1.5776066780090332, "best_so_far": -0.0064347474835813046}
+{"call": 7513, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.0053504705429077, "best_so_far": -0.0064347474835813046}
+{"call": 7514, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0723448991775513, "best_so_far": -0.0064347474835813046}
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+{"call": 7516, "smiles": "CC1CCN(C(=O)NC[C@H](O)Cc2cccc(Br)c2)CC1", "score": -1.290842890739441, "best_so_far": -0.0064347474835813046}
+{"call": 7517, "smiles": "CC(=O)N1CCN(C(=O)COc2ccc(C)cc2)CC1", "score": -1.5301105976104736, "best_so_far": -0.0064347474835813046}
+{"call": 7518, "smiles": "Fc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1Cl", "score": -1.1200823783874512, "best_so_far": -0.0064347474835813046}
+{"call": 7519, "smiles": "O=C(Nc1nc2ccccc2s1)N1CCC[C@H]1c1ccccc1", "score": -0.9386930465698242, "best_so_far": -0.0064347474835813046}
+{"call": 7520, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.056457757949829, "best_so_far": -0.0064347474835813046}
+{"call": 7521, "smiles": "CCCC(=O)N1CCN(C(=O)c2ccc(N(C)C)cc2)CC1", "score": -1.0860334634780884, "best_so_far": -0.0064347474835813046}
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+{"call": 7523, "smiles": "Nc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4690356254577637, "best_so_far": -0.0064347474835813046}
+{"call": 7524, "smiles": "COc1ccc(CNc2ccc(OC)c(C)c2)cc1", "score": -1.5809425115585327, "best_so_far": -0.0064347474835813046}
+{"call": 7525, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(Cl)c1", "score": -1.0771492719650269, "best_so_far": -0.0064347474835813046}
+{"call": 7526, "smiles": "CC1CN(c2ccc(CNc3ccccc3)cc2)CC(C)O1", "score": -1.504326343536377, "best_so_far": -0.0064347474835813046}
+{"call": 7527, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)no1", "score": -1.0794932842254639, "best_so_far": -0.0064347474835813046}
+{"call": 7528, "smiles": "O=C(Cc1ccccc1)NC[C@H](O)Cc1ccc(Cl)cc1", "score": -1.5301792621612549, "best_so_far": -0.0064347474835813046}
+{"call": 7529, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45847368240356445, "best_so_far": -0.0064347474835813046}
+{"call": 7530, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9646216034889221, "best_so_far": -0.0064347474835813046}
+{"call": 7531, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(N)cc3[nH]2)cn1", "score": -0.8530856370925903, "best_so_far": -0.0064347474835813046}
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+{"call": 7537, "smiles": "O=C(Nc1ccccc1F)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.2163201570510864, "best_so_far": -0.0064347474835813046}
+{"call": 7538, "smiles": "Nc1ccc(C(=O)NC2CCN(CC(=O)O)CC2)cc1", "score": -1.5117453336715698, "best_so_far": -0.0064347474835813046}
+{"call": 7539, "smiles": "O=C(Nc1ccc(O)cc1)Nc1nc2ccc(F)cc2s1", "score": -0.9718310832977295, "best_so_far": -0.0064347474835813046}
+{"call": 7540, "smiles": "Cc1cc2cc(C(=O)NCc3ccc(Br)cn3)ccc2[nH]1", "score": -0.9867786169052124, "best_so_far": -0.0064347474835813046}
+{"call": 7541, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cc2ccccc2o1", "score": -1.0675426721572876, "best_so_far": -0.0064347474835813046}
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+{"call": 7543, "smiles": "O=C(Nc1ccc(F)cc1)N[C@@H]1CCc2ccccc2C1", "score": -1.2460222244262695, "best_so_far": -0.0064347474835813046}
+{"call": 7544, "smiles": "Nc1ccccc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.056552529335022, "best_so_far": -0.0064347474835813046}
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+{"call": 7547, "smiles": "Cc1cc(Cl)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -0.9532831311225891, "best_so_far": -0.0064347474835813046}
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+{"call": 7549, "smiles": "C[NH+]1CCC[C@H]1C(=O)NC1CC(c2cccc3ccccc23)C1", "score": -0.9316885471343994, "best_so_far": -0.0064347474835813046}
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+{"call": 7551, "smiles": "O=C(N1CCC(c2ccccc2)CC1)N1c2ccccc2Sc2ccccc21", "score": -0.5222426652908325, "best_so_far": -0.0064347474835813046}
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+{"call": 7558, "smiles": "O=C(Nc1cc(F)ccc1Cl)[C@H]1CCC[C@@H](c2ccccc2)C1", "score": -0.8739469051361084, "best_so_far": -0.0064347474835813046}
+{"call": 7559, "smiles": "O=C(Nc1ccccc1O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1945717334747314, "best_so_far": -0.0064347474835813046}
+{"call": 7560, "smiles": "Cc1ccccc1-c1ccc(NC(=O)c2ccc(O)cc2)cc1", "score": -1.185939908027649, "best_so_far": -0.0064347474835813046}
+{"call": 7561, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.831269383430481, "best_so_far": -0.0064347474835813046}
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+{"call": 7563, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0982682704925537, "best_so_far": -0.0064347474835813046}
+{"call": 7564, "smiles": "O=C(C1CCN(c2ccccc2)CC1)N1c2ccccc2Sc2ccccc21", "score": -0.5184600353240967, "best_so_far": -0.0064347474835813046}
+{"call": 7565, "smiles": "O=C(c1ccccc1)N1CCC(N2c3ccccc3Oc3ccccc32)CC1", "score": -0.668226957321167, "best_so_far": -0.0064347474835813046}
+{"call": 7566, "smiles": "O=C(N1CCC(c2ccccc2)CC1)n1c2ccccc2c2ccccc21", "score": -0.7442363500595093, "best_so_far": -0.0064347474835813046}
+{"call": 7567, "smiles": "O=C(N1CCC(c2ccccc2)CC1)N1c2ccccc2Sc2ccccc21", "score": -0.6176491379737854, "best_so_far": -0.0064347474835813046}
+{"call": 7568, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.155930757522583, "best_so_far": -0.0064347474835813046}
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+{"call": 7570, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(I)cc2)CC1", "score": -0.9021457433700562, "best_so_far": -0.0064347474835813046}
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+{"call": 7572, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -1.0483030080795288, "best_so_far": -0.0064347474835813046}
+{"call": 7573, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.130845546722412, "best_so_far": -0.0064347474835813046}
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+{"call": 7677, "smiles": "Cc1ccc([C@H]2CCCN(C(=O)Nc3ccccc3Cl)C2)cc1", "score": -0.9549655318260193, "best_so_far": -0.0064347474835813046}
+{"call": 7678, "smiles": "O=C(Nc1nc2ccccc2o1)N1CCC([NH+]2CCCC2)CC1", "score": -1.0965907573699951, "best_so_far": -0.0064347474835813046}
+{"call": 7679, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0223017930984497, "best_so_far": -0.0064347474835813046}
+{"call": 7680, "smiles": "Cc1nn(C)c2ccc(C(=O)NCc3ccccc3)cc12", "score": -1.011619210243225, "best_so_far": -0.0064347474835813046}
+{"call": 7681, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCOC2(CCCC2)C1", "score": -1.5141793489456177, "best_so_far": -0.0064347474835813046}
+{"call": 7682, "smiles": "O=C(NCc1ccc(Br)cc1)C(=O)N1CCC[C@@H](O)C1", "score": -1.3567346334457397, "best_so_far": -0.0064347474835813046}
+{"call": 7683, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1cccc(Cl)c1", "score": -1.2427723407745361, "best_so_far": -0.0064347474835813046}
+{"call": 7684, "smiles": "Cc1cccc(-c2ccc(NC(=O)[C@@H]3CCCC[NH+]3C)cc2)c1", "score": -1.1485835313796997, "best_so_far": -0.0064347474835813046}
+{"call": 7685, "smiles": "Cc1ccc(C(=O)N2CCC[C@H]2Cc2ccc(Br)cc2)o1", "score": -1.2609447240829468, "best_so_far": -0.0064347474835813046}
+{"call": 7686, "smiles": "O=C([C@H]1C[C@H]1c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.187477946281433, "best_so_far": -0.0064347474835813046}
+{"call": 7687, "smiles": "C[NH+]1CCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1", "score": -1.3570226430892944, "best_so_far": -0.0064347474835813046}
+{"call": 7688, "smiles": "CN(C)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.099597454071045, "best_so_far": -0.0064347474835813046}
+{"call": 7689, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.2425743341445923, "best_so_far": -0.0064347474835813046}
+{"call": 7690, "smiles": "c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)o2)cc1", "score": -1.2566592693328857, "best_so_far": -0.0064347474835813046}
+{"call": 7691, "smiles": "c1ccc(Cc2[nH]c(-c3ccccc3)nc2-c2ccccc2)cc1", "score": -1.1778706312179565, "best_so_far": -0.0064347474835813046}
+{"call": 7692, "smiles": "C[NH+]1CCCCC[C@@H]1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -1.1460227966308594, "best_so_far": -0.0064347474835813046}
+{"call": 7693, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)C3CCCCC3)C2=O)cc1", "score": -1.240135908126831, "best_so_far": -0.0064347474835813046}
+{"call": 7694, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.0582046508789062, "best_so_far": -0.0064347474835813046}
+{"call": 7695, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -0.9476494193077087, "best_so_far": -0.0064347474835813046}
+{"call": 7696, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.0482286214828491, "best_so_far": -0.0064347474835813046}
+{"call": 7697, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Br)cc1F", "score": -0.9857509136199951, "best_so_far": -0.0064347474835813046}
+{"call": 7698, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0339375734329224, "best_so_far": -0.0064347474835813046}
+{"call": 7699, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0424543619155884, "best_so_far": -0.0064347474835813046}
+{"call": 7700, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0065997838974, "best_so_far": -0.0064347474835813046}
+{"call": 7701, "smiles": "Cc1n[nH]c(C)c1C(=O)NC1CCN(c2ccccc2F)CC1", "score": -0.6054841876029968, "best_so_far": -0.0064347474835813046}
+{"call": 7702, "smiles": "Cc1ccccc1-c1ccc(NC(=O)c2ccc(O)cc2)cc1", "score": -1.1860181093215942, "best_so_far": -0.0064347474835813046}
+{"call": 7703, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cn1", "score": -0.9265466332435608, "best_so_far": -0.0064347474835813046}
+{"call": 7704, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8511121273040771, "best_so_far": -0.0064347474835813046}
+{"call": 7705, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccccc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0786529779434204, "best_so_far": -0.0064347474835813046}
+{"call": 7706, "smiles": "CC1(C)CC[C@@H](C(=O)Nc2ccnn2-c2ccccc2)C1", "score": -1.2998214960098267, "best_so_far": -0.0064347474835813046}
+{"call": 7707, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8568113446235657, "best_so_far": -0.0064347474835813046}
+{"call": 7708, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.075648307800293, "best_so_far": -0.0064347474835813046}
+{"call": 7709, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cc1", "score": -1.275856614112854, "best_so_far": -0.0064347474835813046}
+{"call": 7710, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.2194732427597046, "best_so_far": -0.0064347474835813046}
+{"call": 7711, "smiles": "Cc1nn(C)nc1C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "score": -0.6716539859771729, "best_so_far": -0.0064347474835813046}
+{"call": 7712, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)c1ccc2sccc2c1", "score": -0.8424131274223328, "best_so_far": -0.0064347474835813046}
+{"call": 7713, "smiles": "O=C(Nc1nc(-c2ccccc2)no1)c1cc2ccccc2o1", "score": -1.1641136407852173, "best_so_far": -0.0064347474835813046}
+{"call": 7714, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)c1cc2ccccc2o1", "score": -1.181069016456604, "best_so_far": -0.0064347474835813046}
+{"call": 7715, "smiles": "Cc1cc(CNC(=O)c2cc3ccccc3o2)ccc1O", "score": -1.2398310899734497, "best_so_far": -0.0064347474835813046}
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+{"call": 7718, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1-c1ccccc1", "score": -0.8636623620986938, "best_so_far": -0.0064347474835813046}
+{"call": 7719, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.0977771282196045, "best_so_far": -0.0064347474835813046}
+{"call": 7720, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8347121477127075, "best_so_far": -0.0064347474835813046}
+{"call": 7721, "smiles": "Cc1ncccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9520803689956665, "best_so_far": -0.0064347474835813046}
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+{"call": 7724, "smiles": "Cc1nn(C)cc1C(=O)N[C@@H]1CCCO[C@H]1c1ccccc1Cl", "score": -0.7348799109458923, "best_so_far": -0.0064347474835813046}
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+{"call": 7726, "smiles": "Cc1cc(C(=O)NC2CCN(c3ccccc3F)CC2)c(C)[nH]1", "score": -0.7705811262130737, "best_so_far": -0.0064347474835813046}
+{"call": 7727, "smiles": "Cc1nn(C)cc1C(=O)N[C@H]1CCO[C@H](c2ccccc2F)C1", "score": -0.8417708277702332, "best_so_far": -0.0064347474835813046}
+{"call": 7728, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0367331504821777, "best_so_far": -0.0064347474835813046}
+{"call": 7729, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cn1", "score": -1.0494239330291748, "best_so_far": -0.0064347474835813046}
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+{"call": 7731, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -1.105667233467102, "best_so_far": -0.0064347474835813046}
+{"call": 7732, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.1993165016174316, "best_so_far": -0.0064347474835813046}
+{"call": 7733, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.010239601135254, "best_so_far": -0.0064347474835813046}
+{"call": 7734, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9737843871116638, "best_so_far": -0.0064347474835813046}
+{"call": 7735, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.1606926918029785, "best_so_far": -0.0064347474835813046}
+{"call": 7736, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)c1cc2cnccc2o1", "score": -0.9183264374732971, "best_so_far": -0.0064347474835813046}
+{"call": 7737, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2[nH]1", "score": -0.8604382276535034, "best_so_far": -0.0064347474835813046}
+{"call": 7738, "smiles": "Cc1cc(CNC(=O)c2cc3cnccc3[nH]2)ccc1Cl", "score": -0.8939588665962219, "best_so_far": -0.0064347474835813046}
+{"call": 7739, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2o1", "score": -0.993797779083252, "best_so_far": -0.0064347474835813046}
+{"call": 7740, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8148967027664185, "best_so_far": -0.0064347474835813046}
+{"call": 7741, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8642371892929077, "best_so_far": -0.0064347474835813046}
+{"call": 7742, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8011608123779297, "best_so_far": -0.0064347474835813046}
+{"call": 7743, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8555829524993896, "best_so_far": -0.0064347474835813046}
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+{"call": 7747, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8144115209579468, "best_so_far": -0.0064347474835813046}
+{"call": 7748, "smiles": "Cc1ccc(C)c(NC(=O)c2ccccc2-c2ccccc2)c1", "score": -1.111915946006775, "best_so_far": -0.0064347474835813046}
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+{"call": 7750, "smiles": "Cc1ccc(F)cc1NC(=O)c1ccccc1-c1ccccc1", "score": -1.0481678247451782, "best_so_far": -0.0064347474835813046}
+{"call": 7751, "smiles": "O=C1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CCN1", "score": -1.304660677909851, "best_so_far": -0.0064347474835813046}
+{"call": 7752, "smiles": "Cc1cccc(C(=O)NC2CCN(c3ccccc3F)CC2)c1", "score": -1.0288571119308472, "best_so_far": -0.0064347474835813046}
+{"call": 7753, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -0.9672929644584656, "best_so_far": -0.0064347474835813046}
+{"call": 7754, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2Cl)C1)c1ccc(Cl)cc1", "score": -0.7982051968574524, "best_so_far": -0.0064347474835813046}
+{"call": 7755, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3Cl)C2)cn1", "score": -0.9678227305412292, "best_so_far": -0.0064347474835813046}
+{"call": 7756, "smiles": "Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "score": -0.9249578714370728, "best_so_far": -0.0064347474835813046}
+{"call": 7757, "smiles": "OC(CN1CCN(Cc2ccc(Cl)cc2)CC1)=NNc1ccc(F)cc1", "score": -0.9892537593841553, "best_so_far": -0.0064347474835813046}
+{"call": 7758, "smiles": "CC1(C)CC(NCc2ccc(-c3ccccc3)cc2)CCO1", "score": -1.5365943908691406, "best_so_far": -0.0064347474835813046}
+{"call": 7759, "smiles": "Cc1cc(Br)ccc1C(=O)NCc1ccc2c(c1)OCO2", "score": -1.0184258222579956, "best_so_far": -0.0064347474835813046}
+{"call": 7760, "smiles": "CC(C)(O)C[NH+]1CCC(C(=O)Nc2ccc(I)nc2)CC1", "score": -1.1269203424453735, "best_so_far": -0.0064347474835813046}
+{"call": 7761, "smiles": "C[C@@H]1CN(c2ccccc2)CC[C@H]1NC(=O)c1ccc(F)cc1", "score": -0.9992166757583618, "best_so_far": -0.0064347474835813046}
+{"call": 7762, "smiles": "Cc1c(C(=O)N[C@@H]2CCC[C@@H](F)C2)cnn1-c1ccc(F)cc1", "score": -0.6407237648963928, "best_so_far": -0.0064347474835813046}
+{"call": 7763, "smiles": "C[NH+]1CCN(C(=O)Nc2ccc(-c3ccccc3F)cc2)CC1", "score": -1.1657042503356934, "best_so_far": -0.0064347474835813046}
+{"call": 7764, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(N)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.5965381264686584, "best_so_far": -0.0064347474835813046}
+{"call": 7765, "smiles": "Fc1ccc(CN2CCCC[C@H]2Cc2ccccc2)cc1F", "score": -1.2864562273025513, "best_so_far": -0.0064347474835813046}
+{"call": 7766, "smiles": "CCCC(=O)NC1CCN(C(=O)c2ccc(F)cc2C)CC1", "score": -1.0602436065673828, "best_so_far": -0.0064347474835813046}
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+{"call": 7768, "smiles": "CC(=O)N1CCC(Cc2cc(-c3ccc(F)cc3)cs2)C1", "score": -1.1021150350570679, "best_so_far": -0.0064347474835813046}
+{"call": 7769, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3cnc(C)s3)CC2)s1", "score": -0.8621065020561218, "best_so_far": -0.0064347474835813046}
+{"call": 7770, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8992204070091248, "best_so_far": -0.0064347474835813046}
+{"call": 7771, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8574863076210022, "best_so_far": -0.0064347474835813046}
+{"call": 7772, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccoc3C)CC2)cc1", "score": -1.1569938659667969, "best_so_far": -0.0064347474835813046}
+{"call": 7773, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.1940339803695679, "best_so_far": -0.0064347474835813046}
+{"call": 7774, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cccc(F)c1Cl", "score": -0.8288655877113342, "best_so_far": -0.0064347474835813046}
+{"call": 7775, "smiles": "Cc1ccc(C(=O)NC2CC(c3cccc(F)c3)C2)cn1", "score": -1.0613993406295776, "best_so_far": -0.0064347474835813046}
+{"call": 7776, "smiles": "Cc1nc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)cs1", "score": -1.0065221786499023, "best_so_far": -0.0064347474835813046}
+{"call": 7777, "smiles": "C[NH+]1CCN(c2cccc(CNc3ccc(Br)cc3)c2)CC1", "score": -1.2999484539031982, "best_so_far": -0.0064347474835813046}
+{"call": 7778, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2cccc(F)c2Cl)CC1", "score": -0.8929452300071716, "best_so_far": -0.0064347474835813046}
+{"call": 7779, "smiles": "CC(C)C(=O)N(C)c1ccc(CN2CCN(C)CC2)cc1", "score": -1.1617774963378906, "best_so_far": -0.0064347474835813046}
+{"call": 7780, "smiles": "COc1cccc(COC(=O)c2cnc(C)s2)c1", "score": -1.5233407020568848, "best_so_far": -0.0064347474835813046}
+{"call": 7781, "smiles": "O=C(NC1CCCCCC1)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -1.0710010528564453, "best_so_far": -0.0064347474835813046}
+{"call": 7782, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1", "score": -1.1672959327697754, "best_so_far": -0.0064347474835813046}
+{"call": 7783, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(C)o3)s2)cc1", "score": -0.9601143598556519, "best_so_far": -0.0064347474835813046}
+{"call": 7784, "smiles": "CC1CCN(C(=O)C(=O)NCc2ccc(Cl)cc2)CC1", "score": -1.2560687065124512, "best_so_far": -0.0064347474835813046}
+{"call": 7785, "smiles": "Cc1cc(N)cc(NC(=O)c2ccc(C(=O)O)cc2)c1", "score": -1.278829574584961, "best_so_far": -0.0064347474835813046}
+{"call": 7786, "smiles": "Clc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1Br", "score": -1.1015996932983398, "best_so_far": -0.0064347474835813046}
+{"call": 7787, "smiles": "O=C(Nc1ccc(-c2ccon2)cc1)c1ccc2nc[nH]c2c1", "score": -1.055412769317627, "best_so_far": -0.0064347474835813046}
+{"call": 7788, "smiles": "Cc1ccc(N2CC[C@H](C(=O)N3CCC4(CCCCC4)C3)C2=O)cc1", "score": -0.9204619526863098, "best_so_far": -0.0064347474835813046}
+{"call": 7789, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)[nH]c2C1", "score": -0.5846233367919922, "best_so_far": -0.0064347474835813046}
+{"call": 7790, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)c1", "score": -0.3237276077270508, "best_so_far": -0.0064347474835813046}
+{"call": 7791, "smiles": "Cc1[nH+]cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.8997521996498108, "best_so_far": -0.0064347474835813046}
+{"call": 7792, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2820950746536255, "best_so_far": -0.0064347474835813046}
+{"call": 7793, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-n2cncn2)cc1", "score": -0.9957121014595032, "best_so_far": -0.0064347474835813046}
+{"call": 7794, "smiles": "C[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH+]1Cc1ccc(Cl)cc1", "score": -1.0291436910629272, "best_so_far": -0.0064347474835813046}
+{"call": 7795, "smiles": "CC(=O)N1CCN(C(=O)COc2ccc(I)cc2)CC1", "score": -1.4256904125213623, "best_so_far": -0.0064347474835813046}
+{"call": 7796, "smiles": "Cn1cc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -1.0554747581481934, "best_so_far": -0.0064347474835813046}
+{"call": 7797, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517641425132751, "best_so_far": -0.0064347474835813046}
+{"call": 7798, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -1.039076566696167, "best_so_far": -0.0064347474835813046}
+{"call": 7799, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)c1cc2ccccc2o1", "score": -1.182239055633545, "best_so_far": -0.0064347474835813046}
+{"call": 7800, "smiles": "CC(C)NC(=O)c1ccc(OCC(=O)O)cc1", "score": -1.6669379472732544, "best_so_far": -0.0064347474835813046}
+{"call": 7801, "smiles": "O=C(Nc1cc(Cl)ccc1Cl)c1ccc(-c2ccccc2)cc1", "score": -1.0017715692520142, "best_so_far": -0.0064347474835813046}
+{"call": 7802, "smiles": "Cc1ccc(NC(=O)c2ccc(C(=O)O)cc2)c(O)c1", "score": -1.3150966167449951, "best_so_far": -0.0064347474835813046}
+{"call": 7803, "smiles": "C[C@H]1[NH2+]CCC[C@@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0874922275543213, "best_so_far": -0.0064347474835813046}
+{"call": 7804, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.1187138557434082, "best_so_far": -0.0064347474835813046}
+{"call": 7805, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n[nH]1", "score": -1.1102869510650635, "best_so_far": -0.0064347474835813046}
+{"call": 7806, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)s2)CC1", "score": -0.9740474224090576, "best_so_far": -0.0064347474835813046}
+{"call": 7807, "smiles": "Nc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.3589237928390503, "best_so_far": -0.0064347474835813046}
+{"call": 7808, "smiles": "O=C(C[NH+]1CCOC2(CCOCC2)C1)NCc1ccccc1F", "score": -1.5128567218780518, "best_so_far": -0.0064347474835813046}
+{"call": 7809, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0419540405273438, "best_so_far": -0.0064347474835813046}
+{"call": 7810, "smiles": "Nc1ccc(NC(=O)NCc2ccccc2)cc1", "score": -1.6701067686080933, "best_so_far": -0.0064347474835813046}
+{"call": 7811, "smiles": "O=C(c1ccncn1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.9488686323165894, "best_so_far": -0.0064347474835813046}
+{"call": 7812, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)on1", "score": -1.0427554845809937, "best_so_far": -0.0064347474835813046}
+{"call": 7813, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0734199285507202, "best_so_far": -0.0064347474835813046}
+{"call": 7814, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n[nH]1", "score": -1.007330060005188, "best_so_far": -0.0064347474835813046}
+{"call": 7815, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCCC[C@@H]1c1ccccc1", "score": -0.8833620548248291, "best_so_far": -0.0064347474835813046}
+{"call": 7816, "smiles": "CC(C)(C)C(=O)NCc1cccc(N2CCCC2=O)c1", "score": -1.3730347156524658, "best_so_far": -0.0064347474835813046}
+{"call": 7817, "smiles": "Cc1cccc([C@H]2CN(C(=O)N[C@@H]3CCCC[C@H]3C)CCO2)c1", "score": -1.2810307741165161, "best_so_far": -0.0064347474835813046}
+{"call": 7818, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(CC(F)(F)F)cc1", "score": -1.1598198413848877, "best_so_far": -0.0064347474835813046}
+{"call": 7819, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -1.0750828981399536, "best_so_far": -0.0064347474835813046}
+{"call": 7820, "smiles": "C[C@H](CC(=O)[O-])C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1", "score": -0.7659412026405334, "best_so_far": -0.0064347474835813046}
+{"call": 7821, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.6561317443847656, "best_so_far": -0.0064347474835813046}
+{"call": 7822, "smiles": "COc1ccc(N)cc1C(=O)N1CCN(C(=O)C(C)C)CC1", "score": -0.8801720142364502, "best_so_far": -0.0064347474835813046}
+{"call": 7823, "smiles": "Cn1nc(C(=O)N2CCN(c3cc(Cl)ccc3F)CC2)c2ccccc21", "score": -0.1712253987789154, "best_so_far": -0.0064347474835813046}
+{"call": 7824, "smiles": "Cc1ccc(C(=O)N2CCc3cnn(-c4ccc(F)cc4)c3C2)c(F)c1", "score": -0.26445552706718445, "best_so_far": -0.0064347474835813046}
+{"call": 7825, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCc2nc(-c3ccccc3)oc2C1", "score": -0.28689542412757874, "best_so_far": -0.0064347474835813046}
+{"call": 7826, "smiles": "Cc1ccc(-c2nc3c(o2)CN(C(=O)c2cc(C)ccc2F)CC3)cc1", "score": -0.5250952243804932, "best_so_far": -0.0064347474835813046}
+{"call": 7827, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5100837349891663, "best_so_far": -0.0064347474835813046}
+{"call": 7828, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)n1", "score": -1.0315221548080444, "best_so_far": -0.0064347474835813046}
+{"call": 7829, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.908702552318573, "best_so_far": -0.0064347474835813046}
+{"call": 7830, "smiles": "Cc1[nH]ncc1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.9170994162559509, "best_so_far": -0.0064347474835813046}
+{"call": 7831, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)o1", "score": -1.3683208227157593, "best_so_far": -0.0064347474835813046}
+{"call": 7832, "smiles": "Cc1cnc(F)cc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -0.873511791229248, "best_so_far": -0.0064347474835813046}
+{"call": 7833, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9233856201171875, "best_so_far": -0.0064347474835813046}
+{"call": 7834, "smiles": "Cc1c(Cl)cccc1NC(=O)N1CCCC[C@@H]1c1ccccc1", "score": -0.8844127655029297, "best_so_far": -0.0064347474835813046}
+{"call": 7835, "smiles": "Cc1ccccc1[C@H]1CCCCN1C(=O)Nc1ccc(F)cc1", "score": -0.9862177968025208, "best_so_far": -0.0064347474835813046}
+{"call": 7836, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0785183906555176, "best_so_far": -0.0064347474835813046}
+{"call": 7837, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(O)cc2)n[nH]1", "score": -1.1086441278457642, "best_so_far": -0.0064347474835813046}
+{"call": 7838, "smiles": "O=C(c1cc(O)c2c(c1)CCC2)N1CCC[C@@H]1c1ccc(F)cc1", "score": -0.6085981726646423, "best_so_far": -0.0064347474835813046}
+{"call": 7839, "smiles": "Cn1cc(C(=O)N2CCC[C@H]2Cc2ccc(Br)cc2)cn1", "score": -1.0900715589523315, "best_so_far": -0.0064347474835813046}
+{"call": 7840, "smiles": "Cc1ccc(N2CC[C@@H](C(=O)N3CCCC4(CCCC4)C3)C2=O)cc1", "score": -0.9013240933418274, "best_so_far": -0.0064347474835813046}
+{"call": 7841, "smiles": "Cc1ccc(N2CC[C@@H](C(=O)N3CCCC4(CCCC4)C3)C2=O)cc1", "score": -0.8982824683189392, "best_so_far": -0.0064347474835813046}
+{"call": 7842, "smiles": "O=C(NCc1cccc(O)c1)N1CCC2(CCCCC2)C1", "score": -1.541250228881836, "best_so_far": -0.0064347474835813046}
+{"call": 7843, "smiles": "COC(=O)c1ccc(C(=O)N2CCC3(CCCCC3)C2)cc1", "score": -1.427823543548584, "best_so_far": -0.0064347474835813046}
+{"call": 7844, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0957485437393188, "best_so_far": -0.0064347474835813046}
+{"call": 7845, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -1.0382877588272095, "best_so_far": -0.0064347474835813046}
+{"call": 7846, "smiles": "Cc1ocnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.7721598744392395, "best_so_far": -0.0064347474835813046}
+{"call": 7847, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.044264793395996, "best_so_far": -0.0064347474835813046}
+{"call": 7848, "smiles": "CC(=O)N1CCN(C(=O)c2ccn(-c3ccccc3)n2)CC1", "score": -1.2580946683883667, "best_so_far": -0.0064347474835813046}
+{"call": 7849, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.3006479740142822, "best_so_far": -0.0064347474835813046}
+{"call": 7850, "smiles": "CC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1", "score": -1.20314359664917, "best_so_far": -0.0064347474835813046}
+{"call": 7851, "smiles": "CC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1", "score": -1.2028405666351318, "best_so_far": -0.0064347474835813046}
+{"call": 7852, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)c3c[nH]c4ccc(F)cc34)CC2)c1", "score": -0.35765597224235535, "best_so_far": -0.0064347474835813046}
+{"call": 7853, "smiles": "Cc1ccc(Cl)cc1N1CCN(C(=O)c2c[nH]c3ccc(F)cc23)CC1", "score": -0.24328464269638062, "best_so_far": -0.0064347474835813046}
+{"call": 7854, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)c3c[nH]c4ccc(C)cc34)CC2)c1", "score": -0.43748995661735535, "best_so_far": -0.0064347474835813046}
+{"call": 7855, "smiles": "Cn1cc(C(=O)N2CCN(c3cc(F)ccc3Br)CC2)c2ccccc21", "score": -0.23735752701759338, "best_so_far": -0.0064347474835813046}
+{"call": 7856, "smiles": "O=C(c1ccc(Br)cc1F)N1CCc2cnn(-c3ccc(F)cc3)c2C1", "score": -0.09819386154413223, "best_so_far": -0.0064347474835813046}
+{"call": 7857, "smiles": "Cc1ccc(C(=O)N2CCc3cnn(-c4ccc(F)cc4)c3C2)c(C)c1", "score": -0.4285006523132324, "best_so_far": -0.0064347474835813046}
+{"call": 7858, "smiles": "Cc1ccc(Cl)c(C(=O)N2CCc3cnn(-c4ccc(F)cc4)c3C2)c1", "score": -0.1971568763256073, "best_so_far": -0.0064347474835813046}
+{"call": 7859, "smiles": "Cc1cc(F)ccc1C(=O)N1CCc2cnn(-c3ccc(F)cc3)c2C1", "score": -0.3556746542453766, "best_so_far": -0.0064347474835813046}
+{"call": 7860, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.03339081257581711, "best_so_far": -0.0064347474835813046}
+{"call": 7861, "smiles": "Cc1cc(C)c(C(=O)N2CCc3nc(-c4ccccc4)oc3C2)c(C)c1", "score": -0.4425433278083801, "best_so_far": -0.0064347474835813046}
+{"call": 7862, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCc2nc(-c3ccccc3)oc2C1", "score": -0.29830244183540344, "best_so_far": -0.0064347474835813046}
+{"call": 7863, "smiles": "Cc1cc(C)c(C(=O)N2CCc3nc(-c4ccccc4)oc3C2)c(C)c1", "score": -0.4478468596935272, "best_so_far": -0.0064347474835813046}
+{"call": 7864, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)oc2C1", "score": -0.7238184213638306, "best_so_far": -0.0064347474835813046}
+{"call": 7865, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2cn(-c3ccccc3)nc2C1", "score": -0.6713017821311951, "best_so_far": -0.0064347474835813046}
+{"call": 7866, "smiles": "O=C(c1ccc2c(c1)CCO2)N1CCc2nc(-c3ccccc3)oc2C1", "score": -0.6886447072029114, "best_so_far": -0.0064347474835813046}
+{"call": 7867, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2oc(-c3ccccc3)nc2C1", "score": -0.7191303968429565, "best_so_far": -0.0064347474835813046}
+{"call": 7868, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.2871161997318268, "best_so_far": -0.0064347474835813046}
+{"call": 7869, "smiles": "Cc1cc(O)ccc1C(=O)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.4679695665836334, "best_so_far": -0.0064347474835813046}
+{"call": 7870, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.28813886642456055, "best_so_far": -0.0064347474835813046}
+{"call": 7871, "smiles": "Cc1cc(F)ccc1C(=O)N1CCc2nc(-c3ccc(Cl)cc3)[nH]c2C1", "score": -0.09979447722434998, "best_so_far": -0.0064347474835813046}
+{"call": 7872, "smiles": "Cc1ccc([C@H]2CCCN2C(=O)c2cc3c([nH]c2=O)CCCC3)cc1", "score": -0.5869470238685608, "best_so_far": -0.0064347474835813046}
+{"call": 7873, "smiles": "Cc1ccc([C@H]2CCCN2C(=O)c2cc3c([nH]c2=O)CCCC3)cc1", "score": -0.5825557708740234, "best_so_far": -0.0064347474835813046}
+{"call": 7874, "smiles": "C[C@H]1Cc2cc(C(=O)N3CCC[C@@H]3c3ccc(F)cc3)ccc2O1", "score": -0.767669677734375, "best_so_far": -0.0064347474835813046}
+{"call": 7875, "smiles": "O=C(c1cc2c([nH]c1=O)CCCC2)N1CCC[C@@H]1c1ccc(Cl)cc1", "score": -0.5078314542770386, "best_so_far": -0.0064347474835813046}
+{"call": 7876, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4cc(F)ccc4F)CC3)cc2o1", "score": -0.3593086302280426, "best_so_far": -0.0064347474835813046}
+{"call": 7877, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.5836594104766846, "best_so_far": -0.0064347474835813046}
+{"call": 7878, "smiles": "Cc1cc2cc(C(=O)N3CCN(c4cc(F)ccc4F)CC3)ccc2[nH]1", "score": -0.37476861476898193, "best_so_far": -0.0064347474835813046}
+{"call": 7879, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4cc(F)ccc4F)CC3)ccc2s1", "score": -0.11074990034103394, "best_so_far": -0.0064347474835813046}
+{"call": 7880, "smiles": "C[C@H](CC(=O)[O-])C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1", "score": -0.7461829781532288, "best_so_far": -0.0064347474835813046}
+{"call": 7881, "smiles": "C[C@H](CC(=O)[O-])C(=O)N1CCN(C(=O)c2cc(Cl)ccc2N)CC1", "score": -0.6342403888702393, "best_so_far": -0.0064347474835813046}
+{"call": 7882, "smiles": "Cc1ccc(F)c(C(=O)N2CCN(C(=O)[C@@H](C)CC(=O)[O-])CC2)c1", "score": -0.6948543190956116, "best_so_far": -0.0064347474835813046}
+{"call": 7883, "smiles": "C[C@@H](CC(=O)[O-])C(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1", "score": -0.6955669522285461, "best_so_far": -0.0064347474835813046}
+{"call": 7884, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)ns1", "score": -0.9648361206054688, "best_so_far": -0.0064347474835813046}
+{"call": 7885, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)CC3CCOCC3)cc2)CC1", "score": -1.5139752626419067, "best_so_far": -0.0064347474835813046}
+{"call": 7886, "smiles": "Cc1cc(NCc2ccc(Cl)cc2)nc(-c2ccccc2)n1", "score": -0.9710814952850342, "best_so_far": -0.0064347474835813046}
+{"call": 7887, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "score": -0.9476141929626465, "best_so_far": -0.0064347474835813046}
+{"call": 7888, "smiles": "C[C@@H]1CN(C(=O)C(=O)NCc2ccc(Cl)cc2)CCO1", "score": -1.432313323020935, "best_so_far": -0.0064347474835813046}
+{"call": 7889, "smiles": "C[C@H]1CN(C(=O)Nc2ccccc2Cl)CC[NH+]1C(C)(C)C", "score": -0.8897222876548767, "best_so_far": -0.0064347474835813046}
+{"call": 7890, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5742872357368469, "best_so_far": -0.0064347474835813046}
+{"call": 7891, "smiles": "Cc1ccc(Br)cc1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -0.8275129795074463, "best_so_far": -0.0064347474835813046}
+{"call": 7892, "smiles": "O=C(C[C@H]1CCN(c2ccccc2)C1=O)NC1CCCCC1", "score": -1.4072027206420898, "best_so_far": -0.0064347474835813046}
+{"call": 7893, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0165590047836304, "best_so_far": -0.0064347474835813046}
+{"call": 7894, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.2076048851013184, "best_so_far": -0.0064347474835813046}
+{"call": 7895, "smiles": "O=C(c1cccc(F)c1)N1CCN(CC[NH+]2CCOCC2)CC1", "score": -1.3129609823226929, "best_so_far": -0.0064347474835813046}
+{"call": 7896, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2cccc(Br)c2)C1", "score": -0.9930040836334229, "best_so_far": -0.0064347474835813046}
+{"call": 7897, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.5362902283668518, "best_so_far": -0.0064347474835813046}
+{"call": 7898, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCC[NH+]3C)cc2)CC1", "score": -1.113885760307312, "best_so_far": -0.0064347474835813046}
+{"call": 7899, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCN(c2ccccc2)C1=O", "score": -1.1555198431015015, "best_so_far": -0.0064347474835813046}
+{"call": 7900, "smiles": "Cc1ccc(C(=O)N2CC[C@H](c3ccccc3)C(C)(C)C2)cc1O", "score": -0.8708815574645996, "best_so_far": -0.0064347474835813046}
+{"call": 7901, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(Br)c3)cc2[nH]1", "score": -0.8496772646903992, "best_so_far": -0.0064347474835813046}
+{"call": 7902, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(O)cc1", "score": -1.309787631034851, "best_so_far": -0.0064347474835813046}
+{"call": 7903, "smiles": "Cc1cccc(NC(=O)c2ccc(-c3ccccc3C)cc2)n1", "score": -1.0345726013183594, "best_so_far": -0.0064347474835813046}
+{"call": 7904, "smiles": "O=C(c1ccc(O)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.2474074363708496, "best_so_far": -0.0064347474835813046}
+{"call": 7905, "smiles": "CC(C)(CC(=O)O)c1ccc(OCc2ccccc2)cc1", "score": -1.5798230171203613, "best_so_far": -0.0064347474835813046}
+{"call": 7906, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)C3CCOCC3)C2=O)cc1", "score": -1.2178007364273071, "best_so_far": -0.0064347474835813046}
+{"call": 7907, "smiles": "CC(=O)Nc1ccc(C(=O)N2CCOC(C)(C)C2)cc1", "score": -1.5623791217803955, "best_so_far": -0.0064347474835813046}
+{"call": 7908, "smiles": "CCc1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1", "score": -1.606652021408081, "best_so_far": -0.0064347474835813046}
+{"call": 7909, "smiles": "O=C(CNc1ccccc1)NCc1ccccc1", "score": -1.733750343322754, "best_so_far": -0.0064347474835813046}
+{"call": 7910, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2F)cn1", "score": -0.8777341842651367, "best_so_far": -0.0064347474835813046}
+{"call": 7911, "smiles": "O=C1[C@@H](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.349785566329956, "best_so_far": -0.0064347474835813046}
+{"call": 7912, "smiles": "CC(C)[C@@H](C(=O)NC[C@H]1CC[C@@H]([NH3+])CC1)c1ccccc1", "score": -1.4887157678604126, "best_so_far": -0.0064347474835813046}
+{"call": 7913, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -1.060692310333252, "best_so_far": -0.0064347474835813046}
+{"call": 7914, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1csc2c1CCCC2", "score": -0.6583176255226135, "best_so_far": -0.0064347474835813046}
+{"call": 7915, "smiles": "O=C([C@H]1CCC[NH+](Cc2ccc(F)cc2F)C1)N1CCCCC1", "score": -0.9019110798835754, "best_so_far": -0.0064347474835813046}
+{"call": 7916, "smiles": "CC[C@H]1CCCN(C(=O)c2ccc(-c3ccc(F)cc3)nn2)C1", "score": -0.7911079525947571, "best_so_far": -0.0064347474835813046}
+{"call": 7917, "smiles": "[NH3+]C[C@H]1CCCN(C(=O)c2ccc(-c3ccc(F)cc3)nn2)C1", "score": -0.7940530180931091, "best_so_far": -0.0064347474835813046}
+{"call": 7918, "smiles": "Nc1ccccc1C(=O)N1CCC[C@H](Cc2cccc(F)c2)C1", "score": -1.0075688362121582, "best_so_far": -0.0064347474835813046}
+{"call": 7919, "smiles": "Cc1cnccc1C(=O)N1CCC[C@H](Oc2ccc(F)cc2)C1", "score": -1.1776968240737915, "best_so_far": -0.0064347474835813046}
+{"call": 7920, "smiles": "O=C(Cc1c[nH]c2ccccc12)NCc1ccc(Cl)cc1", "score": -1.2407557964324951, "best_so_far": -0.0064347474835813046}
+{"call": 7921, "smiles": "Cn1nc(CNC(=O)c2ccc(N)cc2)c2ccccc21", "score": -0.939238965511322, "best_so_far": -0.0064347474835813046}
+{"call": 7922, "smiles": "Cn1nc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -0.9596643447875977, "best_so_far": -0.0064347474835813046}
+{"call": 7923, "smiles": "Cn1nc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -0.9608249664306641, "best_so_far": -0.0064347474835813046}
+{"call": 7924, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1889493465423584, "best_so_far": -0.0064347474835813046}
+{"call": 7925, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.208372950553894, "best_so_far": -0.0064347474835813046}
+{"call": 7926, "smiles": "C[C@@H]1CN(c2ccc(NC(=O)c3ccccc3F)cc2)CCO1", "score": -1.1762969493865967, "best_so_far": -0.0064347474835813046}
+{"call": 7927, "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCc1ccc(OCCCCCC)cc1", "score": -1.416640043258667, "best_so_far": -0.0064347474835813046}
+{"call": 7928, "smiles": "CC(=O)NCc1ccc(-c2nc3ccc(I)cc3[nH]2)cc1", "score": -0.8318753242492676, "best_so_far": -0.0064347474835813046}
+{"call": 7929, "smiles": "Cc1ccc(CNc2ccccc2-c2ccc(F)cc2)cc1", "score": -1.325904369354248, "best_so_far": -0.0064347474835813046}
+{"call": 7930, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nc[nH]c2c1", "score": -0.8461760878562927, "best_so_far": -0.0064347474835813046}
+{"call": 7931, "smiles": "CN1CCN(c2ccc(OCc3ccc(N)cc3)cc2)CC1", "score": -1.3652207851409912, "best_so_far": -0.0064347474835813046}
+{"call": 7932, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0694630146026611, "best_so_far": -0.0064347474835813046}
+{"call": 7933, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "score": -1.1012096405029297, "best_so_far": -0.0064347474835813046}
+{"call": 7934, "smiles": "C[C@H]1CCC[C@@H](NC(=O)c2ccc(N3CCNC3=O)cc2)C1", "score": -1.1186312437057495, "best_so_far": -0.0064347474835813046}
+{"call": 7935, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1ccc(F)cc1", "score": -1.0362929105758667, "best_so_far": -0.0064347474835813046}
+{"call": 7936, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccccc3)CC2)cc1F", "score": -1.247179627418518, "best_so_far": -0.0064347474835813046}
+{"call": 7937, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCC(Cc2ccccc2)CC1", "score": -0.9221104383468628, "best_so_far": -0.0064347474835813046}
+{"call": 7938, "smiles": "C[C@@](O)(CNC(=O)c1ccc(F)c(Br)c1)c1ccccc1", "score": -1.2250545024871826, "best_so_far": -0.0064347474835813046}
+{"call": 7939, "smiles": "C[C@H](c1ccccc1)[C@@H](O)CNS(=O)(=O)c1ccc(F)c(F)c1", "score": -1.102500081062317, "best_so_far": -0.0064347474835813046}
+{"call": 7940, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Br)cc1", "score": -1.0112985372543335, "best_so_far": -0.0064347474835813046}
+{"call": 7941, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Br)CC2)cc1", "score": -1.0819681882858276, "best_so_far": -0.0064347474835813046}
+{"call": 7942, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3F)C2)cc1", "score": -1.2628350257873535, "best_so_far": -0.0064347474835813046}
+{"call": 7943, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3F)C2)cn1", "score": -1.034153699874878, "best_so_far": -0.0064347474835813046}
+{"call": 7944, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0375697612762451, "best_so_far": -0.0064347474835813046}
+{"call": 7945, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9288448691368103, "best_so_far": -0.0064347474835813046}
+{"call": 7946, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0472075939178467, "best_so_far": -0.0064347474835813046}
+{"call": 7947, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9846218228340149, "best_so_far": -0.0064347474835813046}
+{"call": 7948, "smiles": "Cc1ccccc1O[C@H]1CCCN(C(=O)c2ccc(Br)cc2)C1", "score": -1.0677586793899536, "best_so_far": -0.0064347474835813046}
+{"call": 7949, "smiles": "Cc1c(F)cc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)cc1F", "score": -0.3657279908657074, "best_so_far": -0.0064347474835813046}
+{"call": 7950, "smiles": "Cc1ccccc1C(=O)N1CCC[C@H](Oc2ccc(Cl)cc2)C1", "score": -1.0410761833190918, "best_so_far": -0.0064347474835813046}
+{"call": 7951, "smiles": "O=C(c1ccccc1Br)N1CCC[C@H](Cc2ccc(Br)cc2)C1", "score": -0.8228076696395874, "best_so_far": -0.0064347474835813046}
+{"call": 7952, "smiles": "[NH3+]C[C@H]1CCCN(C(=O)C2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.9581291675567627, "best_so_far": -0.0064347474835813046}
+{"call": 7953, "smiles": "O=C(Cc1ccc(F)cc1)N1CCC[C@H](c2ccc(Cl)c(F)c2)C1", "score": -0.7217519879341125, "best_so_far": -0.0064347474835813046}
+{"call": 7954, "smiles": "O=C(c1ccccc1Cl)N1CCC[C@H](Oc2ccc(F)cc2)C1", "score": -0.9965493679046631, "best_so_far": -0.0064347474835813046}
+{"call": 7955, "smiles": "Nc1ccccc1C(=O)N1CCC[C@H](Oc2ccc(F)cc2)C1", "score": -1.2050408124923706, "best_so_far": -0.0064347474835813046}
+{"call": 7956, "smiles": "COc1ccc(CNC(=O)C[C@@H]2CCOc3ccccc32)cc1", "score": -1.365835189819336, "best_so_far": -0.0064347474835813046}
+{"call": 7957, "smiles": "CC(C)(O)CC(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.5882540941238403, "best_so_far": -0.0064347474835813046}
+{"call": 7958, "smiles": "CC(C)(C)C(=O)NCc1ccc(N2CCCC2=O)cc1", "score": -1.4620553255081177, "best_so_far": -0.0064347474835813046}
+{"call": 7959, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ccccc2s1", "score": -0.7340039610862732, "best_so_far": -0.0064347474835813046}
+{"call": 7960, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9947625398635864, "best_so_far": -0.0064347474835813046}
+{"call": 7961, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2[nH+]1", "score": -0.9851576089859009, "best_so_far": -0.0064347474835813046}
+{"call": 7962, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.96498042345047, "best_so_far": -0.0064347474835813046}
+{"call": 7963, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2650492191314697, "best_so_far": -0.0064347474835813046}
+{"call": 7964, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.469618797302246, "best_so_far": -0.0064347474835813046}
+{"call": 7965, "smiles": "O=C(c1ccc(Cl)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1593291759490967, "best_so_far": -0.0064347474835813046}
+{"call": 7966, "smiles": "O=C(c1ccc(O)cc1)N1CC[NH+](CCc2ccccc2)CC1", "score": -1.467883825302124, "best_so_far": -0.0064347474835813046}
+{"call": 7967, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.823056697845459, "best_so_far": -0.0064347474835813046}
+{"call": 7968, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8967376351356506, "best_so_far": -0.0064347474835813046}
+{"call": 7969, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0290342569351196, "best_so_far": -0.0064347474835813046}
+{"call": 7970, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2Cl)C1)c1ccc(F)cc1", "score": -1.0065749883651733, "best_so_far": -0.0064347474835813046}
+{"call": 7971, "smiles": "Cn1cc(CNC(=O)c2ccc(Cl)cc2)c2ccccc21", "score": -1.003343939781189, "best_so_far": -0.0064347474835813046}
+{"call": 7972, "smiles": "Cn1nc(CNC(=O)c2ccc(F)cc2)c2ccccc21", "score": -0.9158338308334351, "best_so_far": -0.0064347474835813046}
+{"call": 7973, "smiles": "Cc1oc2ccccc2c(=O)c1C(=O)COc1ccc(Cl)cc1", "score": -0.8350183963775635, "best_so_far": -0.0064347474835813046}
+{"call": 7974, "smiles": "Cn1cc(CNC(=O)c2ccc(Cl)cc2)c2ccccc21", "score": -0.9978864789009094, "best_so_far": -0.0064347474835813046}
+{"call": 7975, "smiles": "Cn1nc(C(=O)NCc2ccc(O)cc2)c2ccccc21", "score": -1.0793399810791016, "best_so_far": -0.0064347474835813046}
+{"call": 7976, "smiles": "Cn1nc(CNC(=O)c2ccc(F)cc2)c2ccccc21", "score": -0.8786099553108215, "best_so_far": -0.0064347474835813046}
+{"call": 7977, "smiles": "Cn1cc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -1.0554734468460083, "best_so_far": -0.0064347474835813046}
+{"call": 7978, "smiles": "Cn1cc(C(=O)NCc2ccc(I)cc2)c2ccccc21", "score": -0.928909420967102, "best_so_far": -0.0064347474835813046}
+{"call": 7979, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.45132017135620117, "best_so_far": -0.0064347474835813046}
+{"call": 7980, "smiles": "[NH3+]C[C@H]1CCCN(C(=O)c2ccc(-c3ccc(F)cc3)nn2)C1", "score": -0.8181419372558594, "best_so_far": -0.0064347474835813046}
+{"call": 7981, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8201087713241577, "best_so_far": -0.0064347474835813046}
+{"call": 7982, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.4378575384616852, "best_so_far": -0.0064347474835813046}
+{"call": 7983, "smiles": "O=C(Cc1ccc(F)cc1)N1CCC[C@H](c2ccc(F)c(F)c2)C1", "score": -0.8071632981300354, "best_so_far": -0.0064347474835813046}
+{"call": 7984, "smiles": "O=C(Cc1ccc(F)cc1)N1CCC[C@H](c2ccc(F)c(F)c2)C1", "score": -0.7064858078956604, "best_so_far": -0.0064347474835813046}
+{"call": 7985, "smiles": "O=C(Cc1ccc(F)cc1)N1CCC[C@H](c2ccc(Cl)c(Cl)c2)C1", "score": -0.6553525924682617, "best_so_far": -0.0064347474835813046}
+{"call": 7986, "smiles": "O=C(Cc1ccc(F)cc1)N1CCC[C@H](c2ccc(F)c(F)c2)C1", "score": -0.7942119240760803, "best_so_far": -0.0064347474835813046}
+{"call": 7987, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2[nH+]1", "score": -0.9862986207008362, "best_so_far": -0.0064347474835813046}
+{"call": 7988, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -1.0992141962051392, "best_so_far": -0.0064347474835813046}
+{"call": 7989, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9962425231933594, "best_so_far": -0.0064347474835813046}
+{"call": 7990, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8358243107795715, "best_so_far": -0.0064347474835813046}
+{"call": 7991, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.38498711585998535, "best_so_far": -0.0064347474835813046}
+{"call": 7992, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.6061463952064514, "best_so_far": -0.0064347474835813046}
+{"call": 7993, "smiles": "O=C(c1ccccc1Cl)N1CCC[C@H](Cc2ccc(Cl)cc2)C1", "score": -0.8364899158477783, "best_so_far": -0.0064347474835813046}
+{"call": 7994, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.6459642648696899, "best_so_far": -0.0064347474835813046}
+{"call": 7995, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1ccc(Cl)nc1", "score": -0.7634954452514648, "best_so_far": -0.0064347474835813046}
+{"call": 7996, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8990281820297241, "best_so_far": -0.0064347474835813046}
+{"call": 7997, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0275071859359741, "best_so_far": -0.0064347474835813046}
+{"call": 7998, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2Cl)C1)c1ccc(F)cc1", "score": -0.9826031923294067, "best_so_far": -0.0064347474835813046}
+{"call": 7999, "smiles": "Cc1ccc(OCC(=O)NC(O)=NC2=Cc3ccccc32)cc1", "score": -1.335654377937317, "best_so_far": -0.0064347474835813046}
+{"call": 8000, "smiles": "O=C(COc1ccc(Cl)cc1)N1CC2(CCCC2)c2ccccc21", "score": -0.9836790561676025, "best_so_far": -0.0064347474835813046}
+{"call": 8001, "smiles": "Cc1ccc(OCC(=O)c2c(C)oc3ccccc3c2=O)cc1", "score": -0.9783419370651245, "best_so_far": -0.0064347474835813046}
+{"call": 8002, "smiles": "O=CCOc1ccc(F)cc1", "score": -1.9616066217422485, "best_so_far": -0.0064347474835813046}
+{"call": 8003, "smiles": "Cn1nc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -0.9596683979034424, "best_so_far": -0.0064347474835813046}
+{"call": 8004, "smiles": "Cn1cc(C(=O)NCc2ccc(O)cc2)c2ccccc21", "score": -1.1392581462860107, "best_so_far": -0.0064347474835813046}
+{"call": 8005, "smiles": "Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2ccccc21", "score": -0.896089494228363, "best_so_far": -0.0064347474835813046}
+{"call": 8006, "smiles": "Cn1nc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -0.9706413745880127, "best_so_far": -0.0064347474835813046}
+{"call": 8007, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cn1", "score": -0.933563232421875, "best_so_far": -0.0064347474835813046}
+{"call": 8008, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.9912453889846802, "best_so_far": -0.0064347474835813046}
+{"call": 8009, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9631100296974182, "best_so_far": -0.0064347474835813046}
+{"call": 8010, "smiles": "Cc1ccc(C(=O)NC2(c3ccccc3F)CCOCC2)cn1", "score": -1.1724823713302612, "best_so_far": -0.0064347474835813046}
+{"call": 8011, "smiles": "Cc1cc(C(=O)N[C@@H]2CC[C@H](c3ccc(Br)cc3)C2)n[nH]1", "score": -0.9153837561607361, "best_so_far": -0.0064347474835813046}
+{"call": 8012, "smiles": "O=C(Cc1ccc(F)cc1)NC[C@@H](O)Cc1ccccc1", "score": -1.5674277544021606, "best_so_far": -0.0064347474835813046}
+{"call": 8013, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.9968613982200623, "best_so_far": -0.0064347474835813046}
+{"call": 8014, "smiles": "Cc1ccc(COc2ccc(N3CCN(C)CC3)cc2)cc1", "score": -1.5273752212524414, "best_so_far": -0.0064347474835813046}
+{"call": 8015, "smiles": "[NH3+]c1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0317025184631348, "best_so_far": -0.0064347474835813046}
+{"call": 8016, "smiles": "Cc1ccc(NC(=O)NOCc2ccccc2F)cc1F", "score": -1.2740261554718018, "best_so_far": -0.0064347474835813046}
+{"call": 8017, "smiles": "COc1ccc(C(=O)NCc2ccc(C)o2)cc1", "score": -1.626227855682373, "best_so_far": -0.0064347474835813046}
+{"call": 8018, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9792371988296509, "best_so_far": -0.0064347474835813046}
+{"call": 8019, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(O)[nH]c3c2)c1", "score": -1.1344267129898071, "best_so_far": -0.0064347474835813046}
+{"call": 8020, "smiles": "COc1ccc(C(=O)N[C@@H]2C[C@@H]2C2CCCCC2)cc1F", "score": -1.0658670663833618, "best_so_far": -0.0064347474835813046}
+{"call": 8021, "smiles": "O=C(c1ccc(F)cc1Br)N1CCN(C[C@@H]2CCCCO2)CC1", "score": -0.8946492075920105, "best_so_far": -0.0064347474835813046}
+{"call": 8022, "smiles": "CS(=O)(=O)c1ccccc1CNCc1ccc(F)cc1", "score": -1.4922362565994263, "best_so_far": -0.0064347474835813046}
+{"call": 8023, "smiles": "CN1CCN(c2cccc(CNc3ccc(Cl)cc3)c2)CC1", "score": -1.2504839897155762, "best_so_far": -0.0064347474835813046}
+{"call": 8024, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4707263708114624, "best_so_far": -0.0064347474835813046}
+{"call": 8025, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.0576720237731934, "best_so_far": -0.0064347474835813046}
+{"call": 8026, "smiles": "c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)o2)cc1", "score": -1.2703903913497925, "best_so_far": -0.0064347474835813046}
+{"call": 8027, "smiles": "O=C(Cc1ccc(Br)cn1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.301602840423584, "best_so_far": -0.0064347474835813046}
+{"call": 8028, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccoc2)CC1", "score": -1.109871745109558, "best_so_far": -0.0064347474835813046}
+{"call": 8029, "smiles": "C[NH+]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "score": -0.9304395914077759, "best_so_far": -0.0064347474835813046}
+{"call": 8030, "smiles": "Fc1ccc(OC[C@H]2CCCN(c3ccc(Cl)cc3)C2)cc1", "score": -1.1884737014770508, "best_so_far": -0.0064347474835813046}
+{"call": 8031, "smiles": "COc1cccc(C(=O)N2CC[NH+](C)C[C@@H]2c2ccccc2)c1", "score": -1.1681625843048096, "best_so_far": -0.0064347474835813046}
+{"call": 8032, "smiles": "O=C(O)NCC1CCCN(CC2CCCCC2)C1", "score": -1.6601462364196777, "best_so_far": -0.0064347474835813046}
+{"call": 8033, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -1.1247577667236328, "best_so_far": -0.0064347474835813046}
+{"call": 8034, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1852428913116455, "best_so_far": -0.0064347474835813046}
+{"call": 8035, "smiles": "CN1CCN(c2ccc(OCc3ccc(N)cc3)cc2)CC1", "score": -1.3468676805496216, "best_so_far": -0.0064347474835813046}
+{"call": 8036, "smiles": "c1ccc(Cc2ccc3c(c2)CCN(Cc2ccccc2)C3)cc1", "score": -1.3055166006088257, "best_so_far": -0.0064347474835813046}
+{"call": 8037, "smiles": "Cc1nnc(NC(=O)C(=O)N2CCC(C(C)C)CC2)s1", "score": -0.7686734199523926, "best_so_far": -0.0064347474835813046}
+{"call": 8038, "smiles": "CC[C@H](F)C(=O)N1CCC([NH2+]Cc2ccc(Br)cc2)CC1", "score": -1.014503002166748, "best_so_far": -0.0064347474835813046}
+{"call": 8039, "smiles": "Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)c(Br)c1", "score": -0.9599540829658508, "best_so_far": -0.0064347474835813046}
+{"call": 8040, "smiles": "Cc1ccc(CC(=O)N2CCC(Cc3ccccc3)CC2)cc1", "score": -1.4541577100753784, "best_so_far": -0.0064347474835813046}
+{"call": 8041, "smiles": "Cn1ccc(C(=O)N[C@H]2CCO[C@H]2c2cccc(F)c2)n1", "score": -1.263157844543457, "best_so_far": -0.0064347474835813046}
+{"call": 8042, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.105825662612915, "best_so_far": -0.0064347474835813046}
+{"call": 8043, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0867512226104736, "best_so_far": -0.0064347474835813046}
+{"call": 8044, "smiles": "O=C(c1ccc(-c2ccc(O)cc2)cc1)N1CCC2(CC[NH2+]CC2)CC1", "score": -1.0706658363342285, "best_so_far": -0.0064347474835813046}
+{"call": 8045, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0233312845230103, "best_so_far": -0.0064347474835813046}
+{"call": 8046, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.2300841808319092, "best_so_far": -0.0064347474835813046}
+{"call": 8047, "smiles": "CC(=O)N1CCN(c2ccc(S(=O)(=O)c3ccccc3)cc2)CC1", "score": -1.1730302572250366, "best_so_far": -0.0064347474835813046}
+{"call": 8048, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cn1", "score": -1.012890100479126, "best_so_far": -0.0064347474835813046}
+{"call": 8049, "smiles": "CC(=O)N1CC[NH+](Cc2ccc(N3CCNC3=O)cc2)CC1", "score": -1.326479434967041, "best_so_far": -0.0064347474835813046}
+{"call": 8050, "smiles": "CC(C)[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2)CC1", "score": -1.11128568649292, "best_so_far": -0.0064347474835813046}
+{"call": 8051, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.1471508741378784, "best_so_far": -0.0064347474835813046}
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+{"call": 8055, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2cccc(Br)c2)C1", "score": -0.9633923768997192, "best_so_far": -0.0064347474835813046}
+{"call": 8056, "smiles": "C[C@@H]1CCCCN(C(=O)Nc2ccc(C(F)(F)F)cc2)C1", "score": -1.044390320777893, "best_so_far": -0.0064347474835813046}
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+{"call": 8058, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9231277704238892, "best_so_far": -0.0064347474835813046}
+{"call": 8059, "smiles": "CC(C)(C)C[NH+]1CCC(NC(=O)c2cccc(F)c2)CC1", "score": -1.202410340309143, "best_so_far": -0.0064347474835813046}
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+{"call": 8062, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.1599773168563843, "best_so_far": -0.0064347474835813046}
+{"call": 8063, "smiles": "NC(=O)CCCC(=O)NCc1cccc(-c2ccccc2)c1", "score": -1.5349043607711792, "best_so_far": -0.0064347474835813046}
+{"call": 8064, "smiles": "Cc1ccc(NC(=O)NCc2ccccc2)cc1", "score": -1.6857237815856934, "best_so_far": -0.0064347474835813046}
+{"call": 8065, "smiles": "Clc1ccc(CNc2cc(-c3ccccc3)ncn2)cc1Br", "score": -0.8032198548316956, "best_so_far": -0.0064347474835813046}
+{"call": 8066, "smiles": "O=C(NCc1ccccc1)Nc1ccc([O-])cc1", "score": -1.6870973110198975, "best_so_far": -0.0064347474835813046}
+{"call": 8067, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3cn[nH]n3)cc2)cc1", "score": -1.1709377765655518, "best_so_far": -0.0064347474835813046}
+{"call": 8068, "smiles": "CC(CCc1ccc(Cl)cc1)NC(=O)c1ccc(O)cc1", "score": -1.4780311584472656, "best_so_far": -0.0064347474835813046}
+{"call": 8069, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.1845808029174805, "best_so_far": -0.0064347474835813046}
+{"call": 8070, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(F)c1", "score": -1.5241029262542725, "best_so_far": -0.0064347474835813046}
+{"call": 8071, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3089935779571533, "best_so_far": -0.0064347474835813046}
+{"call": 8072, "smiles": "Fc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1", "score": -1.3109397888183594, "best_so_far": -0.0064347474835813046}
+{"call": 8073, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2918777465820312, "best_so_far": -0.0064347474835813046}
+{"call": 8074, "smiles": "CN1CCN(c2ccc(OCc3ccc(F)cc3)cc2)CC1", "score": -1.3401635885238647, "best_so_far": -0.0064347474835813046}
+{"call": 8075, "smiles": "Cc1cc(C)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.38757994771003723, "best_so_far": -0.0064347474835813046}
+{"call": 8076, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.5144689083099365, "best_so_far": -0.0064347474835813046}
+{"call": 8077, "smiles": "COc1ccccc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.025968074798584, "best_so_far": -0.0064347474835813046}
+{"call": 8078, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4408647418022156, "best_so_far": -0.0064347474835813046}
+{"call": 8079, "smiles": "Cc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1Br", "score": -1.1567935943603516, "best_so_far": -0.0064347474835813046}
+{"call": 8080, "smiles": "Fc1ccc(CNc2cc(-c3ccccc3)ccc2Br)cc1", "score": -1.0785503387451172, "best_so_far": -0.0064347474835813046}
+{"call": 8081, "smiles": "CC(C)(Cc1ccccc1)C(=O)NCc1ccc(I)cc1", "score": -1.407400131225586, "best_so_far": -0.0064347474835813046}
+{"call": 8082, "smiles": "Cc1cc(-c2ccccc2)ccc1NCc1ccc(Cl)cc1", "score": -1.159845232963562, "best_so_far": -0.0064347474835813046}
+{"call": 8083, "smiles": "O=C(N[C@H]1CCC[C@@H](O)C1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.1359366178512573, "best_so_far": -0.0064347474835813046}
+{"call": 8084, "smiles": "C[C@H]1CCC[C@H](C(=O)NC[C@H](O)Cc2ccc(Br)cc2)C1", "score": -1.2632107734680176, "best_so_far": -0.0064347474835813046}
+{"call": 8085, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0296128988265991, "best_so_far": -0.0064347474835813046}
+{"call": 8086, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.7936429977416992, "best_so_far": -0.0064347474835813046}
+{"call": 8087, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1296113729476929, "best_so_far": -0.0064347474835813046}
+{"call": 8088, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.0957990884780884, "best_so_far": -0.0064347474835813046}
+{"call": 8089, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(O)cc2)CC1", "score": -1.1370502710342407, "best_so_far": -0.0064347474835813046}
+{"call": 8090, "smiles": "O=C(Nc1ccc(O)cc1)C1CCN(c2ccccc2F)CC1", "score": -1.0677772760391235, "best_so_far": -0.0064347474835813046}
+{"call": 8091, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Cl)c2)cc1", "score": -1.3868815898895264, "best_so_far": -0.0064347474835813046}
+{"call": 8092, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1cccc(Cl)c1", "score": -1.3465576171875, "best_so_far": -0.0064347474835813046}
+{"call": 8093, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2cccc(Cl)c2)s1", "score": -1.044032096862793, "best_so_far": -0.0064347474835813046}
+{"call": 8094, "smiles": "Cc1cccc([C@H]2OCC[C@@H]2NC(=O)c2cc(C)on2)c1", "score": -1.301501750946045, "best_so_far": -0.0064347474835813046}
+{"call": 8095, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)no1", "score": -1.2165578603744507, "best_so_far": -0.0064347474835813046}
+{"call": 8096, "smiles": "O=C(c1cc(Cl)c[nH]1)N1CCN(C(=O)C2CCCCC2)CC1", "score": -1.0301525592803955, "best_so_far": -0.0064347474835813046}
+{"call": 8097, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCN2CCCCC2)CC1", "score": -1.2307016849517822, "best_so_far": -0.0064347474835813046}
+{"call": 8098, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(CC2CCCCC2)CC1", "score": -0.7697210311889648, "best_so_far": -0.0064347474835813046}
+{"call": 8099, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "score": -1.1198997497558594, "best_so_far": -0.0064347474835813046}
+{"call": 8100, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0878442525863647, "best_so_far": -0.0064347474835813046}
+{"call": 8101, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0147762298583984, "best_so_far": -0.0064347474835813046}
+{"call": 8102, "smiles": "Cn1ccc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "score": -1.014640212059021, "best_so_far": -0.0064347474835813046}
+{"call": 8103, "smiles": "CC(C)[NH+]1CCC(N2CCN(C(=O)c3ccccc3)CC2)CC1", "score": -1.082232117652893, "best_so_far": -0.0064347474835813046}
+{"call": 8104, "smiles": "O=S1(=O)c2ccccc2N2CCN1CC2", "score": -1.2963519096374512, "best_so_far": -0.0064347474835813046}
+{"call": 8105, "smiles": "Clc1ccc(N2CCNCC2)cc1", "score": -1.7144191265106201, "best_so_far": -0.0064347474835813046}
+{"call": 8106, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1056400537490845, "best_so_far": -0.0064347474835813046}
+{"call": 8107, "smiles": "Cc1cc(C)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.5153921842575073, "best_so_far": -0.0064347474835813046}
+{"call": 8108, "smiles": "Cc1cc(F)c(F)cc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.42323100566864014, "best_so_far": -0.0064347474835813046}
+{"call": 8109, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.35132282972335815, "best_so_far": -0.0064347474835813046}
+{"call": 8110, "smiles": "Cc1cc(C)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c(C)c1", "score": -0.5968579649925232, "best_so_far": -0.0064347474835813046}
+{"call": 8111, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4282287061214447, "best_so_far": -0.0064347474835813046}
+{"call": 8112, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6305316686630249, "best_so_far": -0.0064347474835813046}
+{"call": 8113, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4366931617259979, "best_so_far": -0.0064347474835813046}
+{"call": 8114, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6305382251739502, "best_so_far": -0.0064347474835813046}
+{"call": 8115, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.44103458523750305, "best_so_far": -0.0064347474835813046}
+{"call": 8116, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.2656674385070801, "best_so_far": -0.0064347474835813046}
+{"call": 8117, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.4312583804130554, "best_so_far": -0.0064347474835813046}
+{"call": 8118, "smiles": "Cc1ccc2ccccc2c1C(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.5510076284408569, "best_so_far": -0.0064347474835813046}
+{"call": 8119, "smiles": "Cc1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)c(C)c1", "score": -1.037107229232788, "best_so_far": -0.0064347474835813046}
+{"call": 8120, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -0.988710343837738, "best_so_far": -0.0064347474835813046}
+{"call": 8121, "smiles": "O=C(c1ccc(Cl)cc1O)N1CCN(CC2CCCCC2)CC1", "score": -1.051208734512329, "best_so_far": -0.0064347474835813046}
+{"call": 8122, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -0.841248095035553, "best_so_far": -0.0064347474835813046}
+{"call": 8123, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0019521713256836, "best_so_far": -0.0064347474835813046}
+{"call": 8124, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(c2ccc(N)cc2)C1", "score": -0.9488013982772827, "best_so_far": -0.0064347474835813046}
+{"call": 8125, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.026766061782837, "best_so_far": -0.0064347474835813046}
+{"call": 8126, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "score": -0.9610207676887512, "best_so_far": -0.0064347474835813046}
+{"call": 8127, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9793989062309265, "best_so_far": -0.0064347474835813046}
+{"call": 8128, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)c3cc(C)[nH]n3)C2)cc1", "score": -1.109454870223999, "best_so_far": -0.0064347474835813046}
+{"call": 8129, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccn(C)n3)s2)cc1", "score": -0.8561794757843018, "best_so_far": -0.0064347474835813046}
+{"call": 8130, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1521010398864746, "best_so_far": -0.0064347474835813046}
+{"call": 8131, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1928366422653198, "best_so_far": -0.0064347474835813046}
+{"call": 8132, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1", "score": -0.9781723618507385, "best_so_far": -0.0064347474835813046}
+{"call": 8133, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0388716459274292, "best_so_far": -0.0064347474835813046}
+{"call": 8134, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1563177108764648, "best_so_far": -0.0064347474835813046}
+{"call": 8135, "smiles": "COc1ccccc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.029858112335205, "best_so_far": -0.0064347474835813046}
+{"call": 8136, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.05543851852417, "best_so_far": -0.0064347474835813046}
+{"call": 8137, "smiles": "COc1ccccc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.1395032405853271, "best_so_far": -0.0064347474835813046}
+{"call": 8138, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.062817096710205, "best_so_far": -0.0064347474835813046}
+{"call": 8139, "smiles": "O=C(Nc1ccc(-c2ccccc2Cl)cc1)c1ccc(Br)cc1", "score": -0.887559711933136, "best_so_far": -0.0064347474835813046}
+{"call": 8140, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.166436791419983, "best_so_far": -0.0064347474835813046}
+{"call": 8141, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Br)cc2)C1", "score": -0.9812019467353821, "best_so_far": -0.0064347474835813046}
+{"call": 8142, "smiles": "CC(C)C(Cc1ccccc1)NC(=O)c1ccc(F)cc1", "score": -1.5235320329666138, "best_so_far": -0.0064347474835813046}
+{"call": 8143, "smiles": "Cc1ccc2nc(CNC(=O)Cc3ccccc3)sc2c1", "score": -1.139505386352539, "best_so_far": -0.0064347474835813046}
+{"call": 8144, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4564472436904907, "best_so_far": -0.0064347474835813046}
+{"call": 8145, "smiles": "O=C(CCc1ccccc1)Nc1cccc(N2CCCCC2)c1", "score": -1.5123224258422852, "best_so_far": -0.0064347474835813046}
+{"call": 8146, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.926522970199585, "best_so_far": -0.0064347474835813046}
+{"call": 8147, "smiles": "Cc1c(C(=O)Nc2ccc(Cl)cc2Br)cnn1-c1ccccc1", "score": -0.5577337145805359, "best_so_far": -0.0064347474835813046}
+{"call": 8148, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1F", "score": -1.3467034101486206, "best_so_far": -0.0064347474835813046}
+{"call": 8149, "smiles": "CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "score": -1.2043919563293457, "best_so_far": -0.0064347474835813046}
+{"call": 8150, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.498439908027649, "best_so_far": -0.0064347474835813046}
+{"call": 8151, "smiles": "C[NH+]1CCC(NC(=O)N2CCO[C@H](c3cccc(F)c3)C2)CC1", "score": -1.1676414012908936, "best_so_far": -0.0064347474835813046}
+{"call": 8152, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2[nH+]1", "score": -0.9863364696502686, "best_so_far": -0.0064347474835813046}
+{"call": 8153, "smiles": "Fc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1", "score": -1.194549322128296, "best_so_far": -0.0064347474835813046}
+{"call": 8154, "smiles": "O=C(Nc1cccnc1O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0789155960083008, "best_so_far": -0.0064347474835813046}
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+{"call": 8157, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)C(O)=Nc1ccc(F)cc1", "score": -1.1571730375289917, "best_so_far": -0.0064347474835813046}
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+{"call": 8159, "smiles": "Cc1ccc(Cc2ccccc2)cc1", "score": -1.8623480796813965, "best_so_far": -0.0064347474835813046}
+{"call": 8160, "smiles": "CC(=O)Nc1ccc(C(=O)N2CC[NH+](C)C[C@H]2C)cc1", "score": -1.2100404500961304, "best_so_far": -0.0064347474835813046}
+{"call": 8161, "smiles": "Cc1ccc(NC(=O)C(O)=Nc2ccc(-c3ccccc3)cc2)cc1", "score": -1.3329988718032837, "best_so_far": -0.0064347474835813046}
+{"call": 8162, "smiles": "Nc1cnccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9061173796653748, "best_so_far": -0.0064347474835813046}
+{"call": 8163, "smiles": "CC(C)[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)C1", "score": -1.4575402736663818, "best_so_far": -0.0064347474835813046}
+{"call": 8164, "smiles": "Cc1ccc(NC(=O)N2CCC(C3CCCCC3)CC2)c(F)c1", "score": -0.9242045283317566, "best_so_far": -0.0064347474835813046}
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+{"call": 8166, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172427654266357, "best_so_far": -0.0064347474835813046}
+{"call": 8167, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -1.038689136505127, "best_so_far": -0.0064347474835813046}
+{"call": 8168, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0832090377807617, "best_so_far": -0.0064347474835813046}
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+{"call": 8170, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1F)c1ccc(O)cc1", "score": -0.9817723631858826, "best_so_far": -0.0064347474835813046}
+{"call": 8171, "smiles": "C[C@@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.010833978652954, "best_so_far": -0.0064347474835813046}
+{"call": 8172, "smiles": "O=C(N[C@@H]1CN(c2ccccc2)CC1=O)c1ccc(Cl)cc1", "score": -1.1250214576721191, "best_so_far": -0.0064347474835813046}
+{"call": 8173, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1cccc(Cl)c1F", "score": -0.9797453880310059, "best_so_far": -0.0064347474835813046}
+{"call": 8174, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -0.965704083442688, "best_so_far": -0.0064347474835813046}
+{"call": 8175, "smiles": "CC(C)N1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1", "score": -0.9028711318969727, "best_so_far": -0.0064347474835813046}
+{"call": 8176, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608480632305145, "best_so_far": -0.0064347474835813046}
+{"call": 8177, "smiles": "Cc1cc(Br)ccc1OCc1nnc(-c2ccc(Cl)cc2)o1", "score": -0.9168246388435364, "best_so_far": -0.0064347474835813046}
+{"call": 8178, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846420526504517, "best_so_far": -0.0064347474835813046}
+{"call": 8179, "smiles": "O=C(Nc1ccc(F)cc1)c1cccc(N=C(O)c2ccccc2)c1", "score": -1.1280035972595215, "best_so_far": -0.0064347474835813046}
+{"call": 8180, "smiles": "COc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)cc1", "score": -1.29884934425354, "best_so_far": -0.0064347474835813046}
+{"call": 8181, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)n1", "score": -1.0039186477661133, "best_so_far": -0.0064347474835813046}
+{"call": 8182, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0166213512420654, "best_so_far": -0.0064347474835813046}
+{"call": 8183, "smiles": "Cc1ccc([C@@H]2OCC[C@@H]2NC(=O)c2cc(C)on2)cc1", "score": -1.2582805156707764, "best_so_far": -0.0064347474835813046}
+{"call": 8184, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1F", "score": -1.121808409690857, "best_so_far": -0.0064347474835813046}
+{"call": 8185, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(I)cc1", "score": -1.0051695108413696, "best_so_far": -0.0064347474835813046}
+{"call": 8186, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1cccc(F)c1", "score": -1.0733890533447266, "best_so_far": -0.0064347474835813046}
+{"call": 8187, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1547844409942627, "best_so_far": -0.0064347474835813046}
+{"call": 8188, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.1876085996627808, "best_so_far": -0.0064347474835813046}
+{"call": 8189, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0373634099960327, "best_so_far": -0.0064347474835813046}
+{"call": 8190, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8720821738243103, "best_so_far": -0.0064347474835813046}
+{"call": 8191, "smiles": "O=C(NC1CCCC1)C(=O)N1CCC[C@H](c2ccccn2)C1", "score": -1.369990348815918, "best_so_far": -0.0064347474835813046}
+{"call": 8192, "smiles": "O=C(Cc1ccccc1O)N1CCC(c2ccc(I)cc2)CC1", "score": -0.9571805596351624, "best_so_far": -0.0064347474835813046}
+{"call": 8193, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.886131763458252, "best_so_far": -0.0064347474835813046}
+{"call": 8194, "smiles": "Cc1ccc(F)c(NC(=O)N2CCC(c3ncccn3)CC2)c1", "score": -0.8293534517288208, "best_so_far": -0.0064347474835813046}
+{"call": 8195, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1228939294815063, "best_so_far": -0.0064347474835813046}
+{"call": 8196, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1756975650787354, "best_so_far": -0.0064347474835813046}
+{"call": 8197, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -0.9794428944587708, "best_so_far": -0.0064347474835813046}
+{"call": 8198, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.152058482170105, "best_so_far": -0.0064347474835813046}
+{"call": 8199, "smiles": "O=C(NC1CCC(c2cccs2)CC1)c1cccc2occc12", "score": -1.0020525455474854, "best_so_far": -0.0064347474835813046}
+{"call": 8200, "smiles": "O=C(NC1CCN(c2nc3ccccc3s2)CC1)c1cccs1", "score": -0.8509290814399719, "best_so_far": -0.0064347474835813046}
+{"call": 8201, "smiles": "O=C(Nc1cccc2sccc12)N1CCN(c2cccs2)CC1", "score": -0.947987973690033, "best_so_far": -0.0064347474835813046}
+{"call": 8202, "smiles": "O=C(NC1CCN(c2nc3ccccc3s2)CC1)c1cccs1", "score": -0.8477730751037598, "best_so_far": -0.0064347474835813046}
+{"call": 8203, "smiles": "C[C@H]1CCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)C[C@@H]1C", "score": -0.614164412021637, "best_so_far": -0.0064347474835813046}
+{"call": 8204, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.7876853346824646, "best_so_far": -0.0064347474835813046}
+{"call": 8205, "smiles": "CC1CC(C)CN(C(=O)CN2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.8421663641929626, "best_so_far": -0.0064347474835813046}
+{"call": 8206, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7655320763587952, "best_so_far": -0.0064347474835813046}
+{"call": 8207, "smiles": "CC1CC(C)CN(C(=O)CN2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.8543344736099243, "best_so_far": -0.0064347474835813046}
+{"call": 8208, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.817202627658844, "best_so_far": -0.0064347474835813046}
+{"call": 8209, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274221777915955, "best_so_far": -0.0064347474835813046}
+{"call": 8210, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584653675556183, "best_so_far": -0.0064347474835813046}
+{"call": 8211, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0217247009277344, "best_so_far": -0.0064347474835813046}
+{"call": 8212, "smiles": "O=C(Nc1ncccc1Cl)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7704943418502808, "best_so_far": -0.0064347474835813046}
+{"call": 8213, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8131884336471558, "best_so_far": -0.0064347474835813046}
+{"call": 8214, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8675897717475891, "best_so_far": -0.0064347474835813046}
+{"call": 8215, "smiles": "O=C(Nc1ccc2nc[nH]c2c1)N1CCC(c2cccs2)CC1", "score": -0.9504758715629578, "best_so_far": -0.0064347474835813046}
+{"call": 8216, "smiles": "N#Cc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1", "score": -1.208125114440918, "best_so_far": -0.0064347474835813046}
+{"call": 8217, "smiles": "O=C(NC1CCN(c2nc3ccccc3s2)CC1)c1cccs1", "score": -0.8499926924705505, "best_so_far": -0.0064347474835813046}
+{"call": 8218, "smiles": "O=C(NC1CCN(c2coc3ccccc23)CC1)c1cccs1", "score": -1.0663460493087769, "best_so_far": -0.0064347474835813046}
+{"call": 8219, "smiles": "O=C(NC1CCN(c2nc3ccccc3s2)CC1)c1ccco1", "score": -0.9606232643127441, "best_so_far": -0.0064347474835813046}
+{"call": 8220, "smiles": "N#Cc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1", "score": -1.3505092859268188, "best_so_far": -0.0064347474835813046}
+{"call": 8221, "smiles": "O=C(NC1CCN(c2nc3ccccc3s2)CC1)c1cccs1", "score": -0.8466672897338867, "best_so_far": -0.0064347474835813046}
+{"call": 8222, "smiles": "O=C(NC1CCN(c2cccs2)CC1)c1c[nH]c2ccccc12", "score": -1.0023376941680908, "best_so_far": -0.0064347474835813046}
+{"call": 8223, "smiles": "Cc1ccc(N2CCCN(C(=O)NC3CCCCC3)CC2)cc1", "score": -1.2850359678268433, "best_so_far": -0.0064347474835813046}
+{"call": 8224, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8172070980072021, "best_so_far": -0.0064347474835813046}
+{"call": 8225, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0277554988861084, "best_so_far": -0.0064347474835813046}
+{"call": 8226, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9790182113647461, "best_so_far": -0.0064347474835813046}
+{"call": 8227, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9510704874992371, "best_so_far": -0.0064347474835813046}
+{"call": 8228, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0309009552001953, "best_so_far": -0.0064347474835813046}
+{"call": 8229, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(C)c1", "score": -1.1103326082229614, "best_so_far": -0.0064347474835813046}
+{"call": 8230, "smiles": "O=C(Nc1cccc(Cl)c1)N1CCC(N2CCCC2=O)CC1", "score": -1.1057096719741821, "best_so_far": -0.0064347474835813046}
+{"call": 8231, "smiles": "C[C@H]1CC[C@@H](NC(=O)c2noc(-c3ccc(Br)cc3)n2)C1", "score": -0.8867185115814209, "best_so_far": -0.0064347474835813046}
+{"call": 8232, "smiles": "O=C(N[C@H]1CC[C@@H](O)C1)c1noc(-c2ccc(Cl)cc2)n1", "score": -1.0246708393096924, "best_so_far": -0.0064347474835813046}
+{"call": 8233, "smiles": "Cc1ccc(-c2nc(C(=O)N3CCC(CC[NH3+])CC3)no2)cc1", "score": -1.0468931198120117, "best_so_far": -0.0064347474835813046}
+{"call": 8234, "smiles": "CC(C)N1CC[NH+](Cc2noc(-c3ccc(Cl)cc3)n2)CC1", "score": -0.841387152671814, "best_so_far": -0.0064347474835813046}
+{"call": 8235, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45847636461257935, "best_so_far": -0.0064347474835813046}
+{"call": 8236, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608435034751892, "best_so_far": -0.0064347474835813046}
+{"call": 8237, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46083948016166687, "best_so_far": -0.0064347474835813046}
+{"call": 8238, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.466458261013031, "best_so_far": -0.0064347474835813046}
+{"call": 8239, "smiles": "C[C@@H]1CN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)CC[NH+]1C", "score": -0.65826815366745, "best_so_far": -0.0064347474835813046}
+{"call": 8240, "smiles": "C[C@@H]1CN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)CC[C@@H]1C", "score": -0.6052852869033813, "best_so_far": -0.0064347474835813046}
+{"call": 8241, "smiles": "C[C@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H]1C", "score": -0.5828641057014465, "best_so_far": -0.0064347474835813046}
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+{"call": 8244, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6587262153625488, "best_so_far": -0.0064347474835813046}
+{"call": 8245, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.659746527671814, "best_so_far": -0.0064347474835813046}
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+{"call": 8248, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5513350367546082, "best_so_far": -0.0064347474835813046}
+{"call": 8249, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.431289941072464, "best_so_far": -0.0064347474835813046}
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+{"call": 8251, "smiles": "Cc1cccnc1NC(=O)N1CCC(c2ccc(N)cc2)CC1", "score": -1.029074788093567, "best_so_far": -0.0064347474835813046}
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+{"call": 8266, "smiles": "O=C(c1cc(Br)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2726665735244751, "best_so_far": -0.0064347474835813046}
+{"call": 8267, "smiles": "CC(C)C(C(=O)O)C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0429868698120117, "best_so_far": -0.0064347474835813046}
+{"call": 8268, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -1.0345100164413452, "best_so_far": -0.0064347474835813046}
+{"call": 8269, "smiles": "Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)ccc1Br", "score": -0.800920844078064, "best_so_far": -0.0064347474835813046}
+{"call": 8270, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccccc2)C(=O)C1", "score": -1.4673105478286743, "best_so_far": -0.0064347474835813046}
+{"call": 8271, "smiles": "CCc1ccc(F)c(NC(=O)N2CC[NH+](CC)CC2)c1", "score": -1.2875198125839233, "best_so_far": -0.0064347474835813046}
+{"call": 8272, "smiles": "Nc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.3455757200717926, "best_so_far": -0.0064347474835813046}
+{"call": 8273, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.8855863809585571, "best_so_far": -0.0064347474835813046}
+{"call": 8274, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2365829944610596, "best_so_far": -0.0064347474835813046}
+{"call": 8275, "smiles": "O=C(CCc1ccccc1)Nc1ccccc1N1CCOCC1", "score": -1.505982756614685, "best_so_far": -0.0064347474835813046}
+{"call": 8276, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8574905395507812, "best_so_far": -0.0064347474835813046}
+{"call": 8277, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.9652621746063232, "best_so_far": -0.0064347474835813046}
+{"call": 8278, "smiles": "O=C(Nc1ccccc1N1CCNC1=O)c1ccc(O)cc1", "score": -1.1943495273590088, "best_so_far": -0.0064347474835813046}
+{"call": 8279, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3468806743621826, "best_so_far": -0.0064347474835813046}
+{"call": 8280, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125228643417358, "best_so_far": -0.0064347474835813046}
+{"call": 8281, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccn1", "score": -0.8587265610694885, "best_so_far": -0.0064347474835813046}
+{"call": 8282, "smiles": "Nc1ccc(F)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1", "score": -1.045868992805481, "best_so_far": -0.0064347474835813046}
+{"call": 8283, "smiles": "Cc1cc(N)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0539278984069824, "best_so_far": -0.0064347474835813046}
+{"call": 8284, "smiles": "Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)c[nH+]1", "score": -1.131542444229126, "best_so_far": -0.0064347474835813046}
+{"call": 8285, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c1", "score": -0.8118690252304077, "best_so_far": -0.0064347474835813046}
+{"call": 8286, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.55377197265625, "best_so_far": -0.0064347474835813046}
+{"call": 8287, "smiles": "CC1CN(Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2734405994415283, "best_so_far": -0.0064347474835813046}
+{"call": 8288, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.4726976156234741, "best_so_far": -0.0064347474835813046}
+{"call": 8289, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1", "score": -1.2501060962677002, "best_so_far": -0.0064347474835813046}
+{"call": 8290, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)C1", "score": -1.1239266395568848, "best_so_far": -0.0064347474835813046}
+{"call": 8291, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2cccc(F)c2)CC1", "score": -1.0810461044311523, "best_so_far": -0.0064347474835813046}
+{"call": 8292, "smiles": "O=C(c1ccncc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0745360851287842, "best_so_far": -0.0064347474835813046}
+{"call": 8293, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0308645963668823, "best_so_far": -0.0064347474835813046}
+{"call": 8294, "smiles": "Nc1cnc(Cl)cc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -0.8800636529922485, "best_so_far": -0.0064347474835813046}
+{"call": 8295, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1cccc2[nH]cnc12", "score": -1.0013035535812378, "best_so_far": -0.0064347474835813046}
+{"call": 8296, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCCCC1", "score": -0.9711140394210815, "best_so_far": -0.0064347474835813046}
+{"call": 8297, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(Cl)cc1", "score": -0.8936827182769775, "best_so_far": -0.0064347474835813046}
+{"call": 8298, "smiles": "COc1ccc(CNC(=O)c2cc(C)[nH]n2)cc1", "score": -1.5945936441421509, "best_so_far": -0.0064347474835813046}
+{"call": 8299, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCN(c2cccc(Cl)c2)C1", "score": -0.8996121883392334, "best_so_far": -0.0064347474835813046}
+{"call": 8300, "smiles": "Cc1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.2423017024993896, "best_so_far": -0.0064347474835813046}
+{"call": 8301, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(Cl)c1C", "score": -0.37828242778778076, "best_so_far": -0.0064347474835813046}
+{"call": 8302, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)c1", "score": -0.876724123954773, "best_so_far": -0.0064347474835813046}
+{"call": 8303, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.169041395187378, "best_so_far": -0.0064347474835813046}
+{"call": 8304, "smiles": "O=C(NCc1ccc(F)c(O)c1)c1cc2ccccc2[nH]1", "score": -1.109264850616455, "best_so_far": -0.0064347474835813046}
+{"call": 8305, "smiles": "O=C(Nc1ccc(O)cc1)N1CCC[C@H](c2ccccc2)CC1", "score": -1.4126328229904175, "best_so_far": -0.0064347474835813046}
+{"call": 8306, "smiles": "Cc1ccc(F)cc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.0019431114196777, "best_so_far": -0.0064347474835813046}
+{"call": 8307, "smiles": "Cc1ccc(N)cc1CNC(=O)c1ccc2c(c1)CCN2", "score": -1.0686290264129639, "best_so_far": -0.0064347474835813046}
+{"call": 8308, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)NC3CCCCC3)CC2)c1", "score": -1.0178396701812744, "best_so_far": -0.0064347474835813046}
+{"call": 8309, "smiles": "Cc1ccc(C)c(N2CCC(NC(=O)c3ccccc3)CC2)c1", "score": -1.1168087720870972, "best_so_far": -0.0064347474835813046}
+{"call": 8310, "smiles": "Cc1ccc(C)c(N2CCC(NC(=O)c3ccccc3)CC2)c1", "score": -1.116855263710022, "best_so_far": -0.0064347474835813046}
+{"call": 8311, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9665312767028809, "best_so_far": -0.0064347474835813046}
+{"call": 8312, "smiles": "Cc1cc(NC(=O)c2ccoc2-c2ccc(Br)cc2)n[nH]1", "score": -0.9957065582275391, "best_so_far": -0.0064347474835813046}
+{"call": 8313, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)C1", "score": -1.2196828126907349, "best_so_far": -0.0064347474835813046}
+{"call": 8314, "smiles": "CN(C)c1ccc(NC(=O)CCc2ccc(Br)cc2)cc1", "score": -1.2841562032699585, "best_so_far": -0.0064347474835813046}
+{"call": 8315, "smiles": "C[C@H]1CCC[C@H](NC(=O)N2CCN(c3ccccc3F)CC2)C1", "score": -0.9652100801467896, "best_so_far": -0.0064347474835813046}
+{"call": 8316, "smiles": "CN1C(=O)CC[C@H]1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.2268264293670654, "best_so_far": -0.0064347474835813046}
+{"call": 8317, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.9623908400535583, "best_so_far": -0.0064347474835813046}
+{"call": 8318, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -1.0289474725723267, "best_so_far": -0.0064347474835813046}
+{"call": 8319, "smiles": "Cc1cccc(C(=O)N2CCCC(C(O)=NCc3ccccc3)C2)c1", "score": -1.1459423303604126, "best_so_far": -0.0064347474835813046}
+{"call": 8320, "smiles": "O=C(Nc1cc(-c2ccccc2)on1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.1540043354034424, "best_so_far": -0.0064347474835813046}
+{"call": 8321, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9841841459274292, "best_so_far": -0.0064347474835813046}
+{"call": 8322, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9841952919960022, "best_so_far": -0.0064347474835813046}
+{"call": 8323, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(F)ccc1Cl", "score": -1.0441813468933105, "best_so_far": -0.0064347474835813046}
+{"call": 8324, "smiles": "Cc1ccc(N)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.119266390800476, "best_so_far": -0.0064347474835813046}
+{"call": 8325, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.1367212533950806, "best_so_far": -0.0064347474835813046}
+{"call": 8326, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1[nH]ccc1-c1ccccc1", "score": -1.0905842781066895, "best_so_far": -0.0064347474835813046}
+{"call": 8327, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.3720860481262207, "best_so_far": -0.0064347474835813046}
+{"call": 8328, "smiles": "Nc1ccccc1C(=O)N1CCC[C@H](Oc2ccc(F)cc2)C1", "score": -1.1005605459213257, "best_so_far": -0.0064347474835813046}
+{"call": 8329, "smiles": "O=C(c1ccc(F)cc1O)N1CCC[C@H](Cc2ccccc2)C1", "score": -1.1192376613616943, "best_so_far": -0.0064347474835813046}
+{"call": 8330, "smiles": "O=C1CCCN1C[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1", "score": -1.077385663986206, "best_so_far": -0.0064347474835813046}
+{"call": 8331, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC[C@@H](N2CCCC2=O)C1", "score": -0.9781135320663452, "best_so_far": -0.0064347474835813046}
+{"call": 8332, "smiles": "Nc1ccc(-c2ccc(C(=O)N3CCC[C@@H](C[NH3+])C3)cc2)cc1", "score": -1.1601248979568481, "best_so_far": -0.0064347474835813046}
+{"call": 8333, "smiles": "Cc1ncccc1C(=O)N1CCC[C@@H](Oc2ccc(F)cc2)C1", "score": -1.1121840476989746, "best_so_far": -0.0064347474835813046}
+{"call": 8334, "smiles": "CC[C@@H]1CCCN(C(=O)C2CCC(c3ccc(F)cc3)CC2)C1", "score": -0.9427339434623718, "best_so_far": -0.0064347474835813046}
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+{"call": 8337, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.618919312953949, "best_so_far": -0.0064347474835813046}
+{"call": 8338, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccnc4cc(N)ccc34)CC2)cc1", "score": -0.5416554808616638, "best_so_far": -0.0064347474835813046}
+{"call": 8339, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2cccc(F)c2)CC1", "score": -0.535382091999054, "best_so_far": -0.0064347474835813046}
+{"call": 8340, "smiles": "Cc1cccc(C2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)c1", "score": -0.808381974697113, "best_so_far": -0.0064347474835813046}
+{"call": 8341, "smiles": "O=C(c1ccccc1F)N1CCC(Cc2cccc(Cl)c2)CC1", "score": -0.8939434885978699, "best_so_far": -0.0064347474835813046}
+{"call": 8342, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)CCC4=O)CC2)c1", "score": -0.8203458786010742, "best_so_far": -0.0064347474835813046}
+{"call": 8343, "smiles": "O=C(c1cccc(F)c1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0058605670928955, "best_so_far": -0.0064347474835813046}
+{"call": 8344, "smiles": "[2H]c1ccccc1C[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1", "score": -0.9551975727081299, "best_so_far": -0.0064347474835813046}
+{"call": 8345, "smiles": "Cc1cccc(N2CCN(C(=O)N[C@H]3CCCC[C@H]3O)CC2)c1", "score": -1.1439419984817505, "best_so_far": -0.0064347474835813046}
+{"call": 8346, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2cccc(F)c2)CC1", "score": -1.0943299531936646, "best_so_far": -0.0064347474835813046}
+{"call": 8347, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0514026880264282, "best_so_far": -0.0064347474835813046}
+{"call": 8348, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCC(Nc2ccccc2)CC1", "score": -0.8652347326278687, "best_so_far": -0.0064347474835813046}
+{"call": 8349, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202155351638794, "best_so_far": -0.0064347474835813046}
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+{"call": 8351, "smiles": "C[NH+]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "score": -0.8926296234130859, "best_so_far": -0.0064347474835813046}
+{"call": 8352, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCN(c3ccccc3F)CC2)C1", "score": -1.0002957582473755, "best_so_far": -0.0064347474835813046}
+{"call": 8353, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "score": -1.027208685874939, "best_so_far": -0.0064347474835813046}
+{"call": 8354, "smiles": "Cc1ccccc1N1CCN(C(=O)N[C@H]2CCC[NH+](C)C2)CC1", "score": -1.1846108436584473, "best_so_far": -0.0064347474835813046}
+{"call": 8355, "smiles": "Cc1cc(NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)no1", "score": -1.0278551578521729, "best_so_far": -0.0064347474835813046}
+{"call": 8356, "smiles": "O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)CCC2", "score": -1.1401951313018799, "best_so_far": -0.0064347474835813046}
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+{"call": 8359, "smiles": "Cc1cccc(C(=O)NC[C@H](O)Cc2cccc(Br)c2)c1", "score": -1.361574649810791, "best_so_far": -0.0064347474835813046}
+{"call": 8360, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.3861981630325317, "best_so_far": -0.0064347474835813046}
+{"call": 8361, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Br", "score": -0.9832265973091125, "best_so_far": -0.0064347474835813046}
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+{"call": 8375, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7677602767944336, "best_so_far": -0.0064347474835813046}
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+{"call": 8378, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45696136355400085, "best_so_far": -0.0064347474835813046}
+{"call": 8379, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)cc(C)c1O", "score": -0.6332117915153503, "best_so_far": -0.0064347474835813046}
+{"call": 8380, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4cccc(O)c4)CC3)cc2c1", "score": -0.6421147584915161, "best_so_far": -0.0064347474835813046}
+{"call": 8381, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4cccc(O)c4)CC3)ccc2n1", "score": -0.6200295686721802, "best_so_far": -0.0064347474835813046}
+{"call": 8382, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)cc(C)c1O", "score": -0.6347980499267578, "best_so_far": -0.0064347474835813046}
+{"call": 8383, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)c1", "score": -0.8941605687141418, "best_so_far": -0.0064347474835813046}
+{"call": 8384, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)c1", "score": -0.4716581106185913, "best_so_far": -0.0064347474835813046}
+{"call": 8385, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.6721577048301697, "best_so_far": -0.0064347474835813046}
+{"call": 8386, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.46107205748558044, "best_so_far": -0.0064347474835813046}
+{"call": 8387, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7639240026473999, "best_so_far": -0.0064347474835813046}
+{"call": 8388, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6486266255378723, "best_so_far": -0.0064347474835813046}
+{"call": 8389, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7633227705955505, "best_so_far": -0.0064347474835813046}
+{"call": 8390, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.41385290026664734, "best_so_far": -0.0064347474835813046}
+{"call": 8391, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.032495141029358, "best_so_far": -0.0064347474835813046}
+{"call": 8392, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.119504451751709, "best_so_far": -0.0064347474835813046}
+{"call": 8393, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.9106879830360413, "best_so_far": -0.0064347474835813046}
+{"call": 8394, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0352914333343506, "best_so_far": -0.0064347474835813046}
+{"call": 8395, "smiles": "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.250590443611145, "best_so_far": -0.0064347474835813046}
+{"call": 8396, "smiles": "O=C(Nc1ccnn1-c1ccccc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -1.0769485235214233, "best_so_far": -0.0064347474835813046}
+{"call": 8397, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.029228687286377, "best_so_far": -0.0064347474835813046}
+{"call": 8398, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1413373947143555, "best_so_far": -0.0064347474835813046}
+{"call": 8399, "smiles": "C[C@H]1CCCCN1C(=O)Nc1ccc(N2CCCC2=O)cc1", "score": -1.264732003211975, "best_so_far": -0.0064347474835813046}
+{"call": 8400, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3)CC2)c(F)c1", "score": -1.1107674837112427, "best_so_far": -0.0064347474835813046}
+{"call": 8401, "smiles": "O=C(Nc1nc2ccccc2[nH]1)c1cc(-c2ccccc2)on1", "score": -1.040044903755188, "best_so_far": -0.0064347474835813046}
+{"call": 8402, "smiles": "Clc1ccc(CNc2ccc(Br)cc2-c2ccccc2)cc1", "score": -0.9975029230117798, "best_so_far": -0.0064347474835813046}
+{"call": 8403, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.1257538795471191, "best_so_far": -0.0064347474835813046}
+{"call": 8404, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccc(Cl)cc1)c1ccccc1Cl", "score": -0.9058868885040283, "best_so_far": -0.0064347474835813046}
+{"call": 8405, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)cn2)cc1", "score": -1.0370265245437622, "best_so_far": -0.0064347474835813046}
+{"call": 8406, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C(=O)C1)c1ccccc1", "score": -1.4176759719848633, "best_so_far": -0.0064347474835813046}
+{"call": 8407, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2458252906799316, "best_so_far": -0.0064347474835813046}
+{"call": 8408, "smiles": "CC(C)(C)N=C(O)CNc1ccnn1Cc1ccccc1", "score": -1.5082945823669434, "best_so_far": -0.0064347474835813046}
+{"call": 8409, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2802748680114746, "best_so_far": -0.0064347474835813046}
+{"call": 8410, "smiles": "O=C(Nc1cccc2nc[nH]c12)[C@H]1CCC[C@@H]1c1ccccc1", "score": -0.9820728898048401, "best_so_far": -0.0064347474835813046}
+{"call": 8411, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1577731370925903, "best_so_far": -0.0064347474835813046}
+{"call": 8412, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.850424587726593, "best_so_far": -0.0064347474835813046}
+{"call": 8413, "smiles": "CC(=O)N[C@H]1CCCN(C(=O)Cc2ccc(N)cc2)C1", "score": -1.4121402502059937, "best_so_far": -0.0064347474835813046}
+{"call": 8414, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CC[NH+]3CCCCC3)CC2)cc1", "score": -1.3831621408462524, "best_so_far": -0.0064347474835813046}
+{"call": 8415, "smiles": "COc1ccc(CNC(=O)Cc2ccccc2O)cc1", "score": -1.5809868574142456, "best_so_far": -0.0064347474835813046}
+{"call": 8416, "smiles": "N#Cc1ccc(NC(=O)c2ccc(N3CCCC3)nc2)cc1", "score": -1.3109545707702637, "best_so_far": -0.0064347474835813046}
+{"call": 8417, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.3167868852615356, "best_so_far": -0.0064347474835813046}
+{"call": 8418, "smiles": "CC(C)(F)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1", "score": -1.5358308553695679, "best_so_far": -0.0064347474835813046}
+{"call": 8419, "smiles": "CCC(CC)C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1", "score": -1.421618938446045, "best_so_far": -0.0064347474835813046}
+{"call": 8420, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0971670150756836, "best_so_far": -0.0064347474835813046}
+{"call": 8421, "smiles": "C[NH+]1CCN(c2cccc(NC(=O)c3ccccc3N)c2)CC1", "score": -1.180949091911316, "best_so_far": -0.0064347474835813046}
+{"call": 8422, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9350607395172119, "best_so_far": -0.0064347474835813046}
+{"call": 8423, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@@H]1c1ccccc1F)c1ccc(I)cc1", "score": -0.7702519297599792, "best_so_far": -0.0064347474835813046}
+{"call": 8424, "smiles": "CC(C)(C)CNC(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -1.075268030166626, "best_so_far": -0.0064347474835813046}
+{"call": 8425, "smiles": "O=C(NCc1ccc(Br)cc1F)[C@@H]1CCS(=O)(=O)C1", "score": -1.179622769355774, "best_so_far": -0.0064347474835813046}
+{"call": 8426, "smiles": "O=C(C1CCCCCC1)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.2340116500854492, "best_so_far": -0.0064347474835813046}
+{"call": 8427, "smiles": "Cc1noc(-c2ccc(NC(=O)c3c[nH]c(C)n3)cc2)n1", "score": -1.0958192348480225, "best_so_far": -0.0064347474835813046}
+{"call": 8428, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2125916481018066, "best_so_far": -0.0064347474835813046}
+{"call": 8429, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.1605229377746582, "best_so_far": -0.0064347474835813046}
+{"call": 8430, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3241550922393799, "best_so_far": -0.0064347474835813046}
+{"call": 8431, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.8750731945037842, "best_so_far": -0.0064347474835813046}
+{"call": 8432, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8869898319244385, "best_so_far": -0.0064347474835813046}
+{"call": 8433, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7888870239257812, "best_so_far": -0.0064347474835813046}
+{"call": 8434, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.806404173374176, "best_so_far": -0.0064347474835813046}
+{"call": 8435, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9891578555107117, "best_so_far": -0.0064347474835813046}
+{"call": 8436, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.059464693069458, "best_so_far": -0.0064347474835813046}
+{"call": 8437, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1058268547058105, "best_so_far": -0.0064347474835813046}
+{"call": 8438, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1300135850906372, "best_so_far": -0.0064347474835813046}
+{"call": 8439, "smiles": "Fc1ccc(CN2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "score": -1.2566570043563843, "best_so_far": -0.0064347474835813046}
+{"call": 8440, "smiles": "Cc1ccc(C(=O)CNC(=O)c2ccc(Cl)cc2)cc1", "score": -1.3109673261642456, "best_so_far": -0.0064347474835813046}
+{"call": 8441, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@H](O)Cc1ccccc1", "score": -1.4890271425247192, "best_so_far": -0.0064347474835813046}
+{"call": 8442, "smiles": "C[NH+]1CCCN(C(=O)c2ccc(Nc3ccccc3)cc2)CC1", "score": -1.425869345664978, "best_so_far": -0.0064347474835813046}
+{"call": 8443, "smiles": "Cc1ccc(C[C@H]2CCCN2C(=O)c2ccc(O)cn2)o1", "score": -1.2396049499511719, "best_so_far": -0.0064347474835813046}
+{"call": 8444, "smiles": "Cc1ncc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)[nH]1", "score": -1.0296660661697388, "best_so_far": -0.0064347474835813046}
+{"call": 8445, "smiles": "O=C(C1CC(c2ccccc2)C1)N1CCC[C@H]1c1ccccc1", "score": -1.191283941268921, "best_so_far": -0.0064347474835813046}
+{"call": 8446, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)o1", "score": -1.2086979150772095, "best_so_far": -0.0064347474835813046}
+{"call": 8447, "smiles": "CC1(O)CCN(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1", "score": -1.4778743982315063, "best_so_far": -0.0064347474835813046}
+{"call": 8448, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.2425692081451416, "best_so_far": -0.0064347474835813046}
+{"call": 8449, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@@H](C)O1", "score": -1.50428307056427, "best_so_far": -0.0064347474835813046}
+{"call": 8450, "smiles": "Nc1ccc(-c2ccc(O)cc2)c(NCc2ccccc2)c1", "score": -1.2924163341522217, "best_so_far": -0.0064347474835813046}
+{"call": 8451, "smiles": "O=C(Nc1ccccc1[O-])N1CCN(c2ccc(F)cc2)CC1", "score": -1.0658352375030518, "best_so_far": -0.0064347474835813046}
+{"call": 8452, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0133841037750244, "best_so_far": -0.0064347474835813046}
+{"call": 8453, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1F", "score": -0.8968644738197327, "best_so_far": -0.0064347474835813046}
+{"call": 8454, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -1.026107907295227, "best_so_far": -0.0064347474835813046}
+{"call": 8455, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2074625492095947, "best_so_far": -0.0064347474835813046}
+{"call": 8456, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "score": -1.0199342966079712, "best_so_far": -0.0064347474835813046}
+{"call": 8457, "smiles": "Cc1ccc(CNC(=O)C(=O)N2CCC[C@@H](C)C2)cc1", "score": -1.38727867603302, "best_so_far": -0.0064347474835813046}
+{"call": 8458, "smiles": "Fc1cc(F)cc([C@H]2CCCC[C@H]2NCc2ccccc2)c1", "score": -1.1893603801727295, "best_so_far": -0.0064347474835813046}
+{"call": 8459, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(F)c3)CC2)cc1", "score": -0.7319554686546326, "best_so_far": -0.0064347474835813046}
+{"call": 8460, "smiles": "O=C(CCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7037099599838257, "best_so_far": -0.0064347474835813046}
+{"call": 8461, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6587363481521606, "best_so_far": -0.0064347474835813046}
+{"call": 8462, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6002862453460693, "best_so_far": -0.0064347474835813046}
+{"call": 8463, "smiles": "O=C(CC1CCc2ccccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7879086136817932, "best_so_far": -0.0064347474835813046}
+{"call": 8464, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352421283721924, "best_so_far": -0.0064347474835813046}
+{"call": 8465, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)cc1O", "score": -1.1216236352920532, "best_so_far": -0.0064347474835813046}
+{"call": 8466, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7298828959465027, "best_so_far": -0.0064347474835813046}
+{"call": 8467, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9127197861671448, "best_so_far": -0.0064347474835813046}
+{"call": 8468, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6570975184440613, "best_so_far": -0.0064347474835813046}
+{"call": 8469, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Br)c(F)c3)CC2)cc1", "score": -0.7771136164665222, "best_so_far": -0.0064347474835813046}
+{"call": 8470, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.60248863697052, "best_so_far": -0.0064347474835813046}
+{"call": 8471, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46531322598457336, "best_so_far": -0.0064347474835813046}
+{"call": 8472, "smiles": "C[C@@H]1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1(C)C", "score": -0.7279850840568542, "best_so_far": -0.0064347474835813046}
+{"call": 8473, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c1", "score": -0.9654501080513, "best_so_far": -0.0064347474835813046}
+{"call": 8474, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.7184458374977112, "best_so_far": -0.0064347474835813046}
+{"call": 8475, "smiles": "Cc1csc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)n1", "score": -0.8430593609809875, "best_so_far": -0.0064347474835813046}
+{"call": 8476, "smiles": "Cn1cc(C(=O)N[C@H]2CCO[C@H]2c2cccc(Cl)c2)cn1", "score": -1.0927846431732178, "best_so_far": -0.0064347474835813046}
+{"call": 8477, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2cccc(F)c2)CC1", "score": -1.175691843032837, "best_so_far": -0.0064347474835813046}
+{"call": 8478, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2cccc(Br)c2)o1", "score": -1.203864336013794, "best_so_far": -0.0064347474835813046}
+{"call": 8479, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccccc2)C1", "score": -1.155957818031311, "best_so_far": -0.0064347474835813046}
+{"call": 8480, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.0630576610565186, "best_so_far": -0.0064347474835813046}
+{"call": 8481, "smiles": "C[C@H]1CN(C(=O)Nc2ccc(O)cc2)CC[C@H]1c1ccccc1", "score": -1.2945685386657715, "best_so_far": -0.0064347474835813046}
+{"call": 8482, "smiles": "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)cc1", "score": -1.0115678310394287, "best_so_far": -0.0064347474835813046}
+{"call": 8483, "smiles": "Nc1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1", "score": -0.979383647441864, "best_so_far": -0.0064347474835813046}
+{"call": 8484, "smiles": "Cc1ccc(N2CCC[C@H](NC(=O)c3ccccc3F)C2)cc1", "score": -1.0302221775054932, "best_so_far": -0.0064347474835813046}
+{"call": 8485, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382936239242554, "best_so_far": -0.0064347474835813046}
+{"call": 8486, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874468445777893, "best_so_far": -0.0064347474835813046}
+{"call": 8487, "smiles": "Cn1cc(C(=O)NCc2ccc(O)cc2)c2ccccc21", "score": -1.16641104221344, "best_so_far": -0.0064347474835813046}
+{"call": 8488, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2s1", "score": -0.7962416410446167, "best_so_far": -0.0064347474835813046}
+{"call": 8489, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2s1", "score": -0.9793100953102112, "best_so_far": -0.0064347474835813046}
+{"call": 8490, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "score": -0.862554669380188, "best_so_far": -0.0064347474835813046}
+{"call": 8491, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8237543106079102, "best_so_far": -0.0064347474835813046}
+{"call": 8492, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.48342907428741455, "best_so_far": -0.0064347474835813046}
+{"call": 8493, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45456600189208984, "best_so_far": -0.0064347474835813046}
+{"call": 8494, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.41813862323760986, "best_so_far": -0.0064347474835813046}
+{"call": 8495, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289058566093445, "best_so_far": -0.0064347474835813046}
+{"call": 8496, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.8819281458854675, "best_so_far": -0.0064347474835813046}
+{"call": 8497, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7889055609703064, "best_so_far": -0.0064347474835813046}
+{"call": 8498, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1O", "score": -0.9044556021690369, "best_so_far": -0.0064347474835813046}
+{"call": 8499, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3769815266132355, "best_so_far": -0.0064347474835813046}
+{"call": 8500, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "score": -0.8389885425567627, "best_so_far": -0.0064347474835813046}
+{"call": 8501, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8927096128463745, "best_so_far": -0.0064347474835813046}
+{"call": 8502, "smiles": "Cc1ccc2cc(N3CCN(C(=O)c4ccc(N)cc4)CC3)ccc2n1", "score": -0.5567371249198914, "best_so_far": -0.0064347474835813046}
+{"call": 8503, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(F)c3)CC2)cc1", "score": -0.8606175184249878, "best_so_far": -0.0064347474835813046}
+{"call": 8504, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)ccc1F", "score": -0.7121442556381226, "best_so_far": -0.0064347474835813046}
+{"call": 8505, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1", "score": -0.8238714933395386, "best_so_far": -0.0064347474835813046}
+{"call": 8506, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7889038920402527, "best_so_far": -0.0064347474835813046}
+{"call": 8507, "smiles": "O=C(Cc1ccc(F)c(O)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8459665179252625, "best_so_far": -0.0064347474835813046}
+{"call": 8508, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.7247633337974548, "best_so_far": -0.0064347474835813046}
+{"call": 8509, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1Cl", "score": -0.8122981190681458, "best_so_far": -0.0064347474835813046}
+{"call": 8510, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(Cl)c3)CC2)cc1", "score": -0.7859954237937927, "best_so_far": -0.0064347474835813046}
+{"call": 8511, "smiles": "O=C(CCc1nc2ccccc2o1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.827494740486145, "best_so_far": -0.0064347474835813046}
+{"call": 8512, "smiles": "O=C(CCc1nc2ccccc2o1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8237259387969971, "best_so_far": -0.0064347474835813046}
+{"call": 8513, "smiles": "O=C(CCc1cc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8472278714179993, "best_so_far": -0.0064347474835813046}
+{"call": 8514, "smiles": "O=C(CCc1nc2ccccc2o1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8283592462539673, "best_so_far": -0.0064347474835813046}
+{"call": 8515, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.688035249710083, "best_so_far": -0.0064347474835813046}
+{"call": 8516, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.32779669761657715, "best_so_far": -0.0064347474835813046}
+{"call": 8517, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5269829630851746, "best_so_far": -0.0064347474835813046}
+{"call": 8518, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2c1", "score": -0.7526299953460693, "best_so_far": -0.0064347474835813046}
+{"call": 8519, "smiles": "C[NH+]1CC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1(C)C", "score": -0.73996901512146, "best_so_far": -0.0064347474835813046}
+{"call": 8520, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CCCC2(CCCCC2)C1", "score": -0.9151055216789246, "best_so_far": -0.0064347474835813046}
+{"call": 8521, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCCCC2)C1", "score": -1.06187105178833, "best_so_far": -0.0064347474835813046}
+{"call": 8522, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCOCC2)C1", "score": -1.1668133735656738, "best_so_far": -0.0064347474835813046}
+{"call": 8523, "smiles": "C[NH+]1CCCN(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)CC1", "score": -1.5139721632003784, "best_so_far": -0.0064347474835813046}
+{"call": 8524, "smiles": "O=C1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2C2CCCCC2)N1", "score": -1.136278748512268, "best_so_far": -0.0064347474835813046}
+{"call": 8525, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(Br)c2)CC1", "score": -0.9398148655891418, "best_so_far": -0.0064347474835813046}
+{"call": 8526, "smiles": "CC(C)[C@@H]([NH3+])C(=O)Nc1ccc(Oc2ccccc2)cc1", "score": -1.5444978475570679, "best_so_far": -0.0064347474835813046}
+{"call": 8527, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0926506519317627, "best_so_far": -0.0064347474835813046}
+{"call": 8528, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1", "score": -1.2985453605651855, "best_so_far": -0.0064347474835813046}
+{"call": 8529, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "score": -1.125837802886963, "best_so_far": -0.0064347474835813046}
+{"call": 8530, "smiles": "O=C(N[C@H](C(=O)O)c1ccccc1)c1ccc(O)cc1", "score": -1.551481008529663, "best_so_far": -0.0064347474835813046}
+{"call": 8531, "smiles": "O=C(c1ncccc1Br)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9422578811645508, "best_so_far": -0.0064347474835813046}
+{"call": 8532, "smiles": "O=C(CNC(=O)c1cccc(F)c1)c1ccc(Cl)cc1", "score": -1.216873049736023, "best_so_far": -0.0064347474835813046}
+{"call": 8533, "smiles": "COc1cccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c1", "score": -1.0224283933639526, "best_so_far": -0.0064347474835813046}
+{"call": 8534, "smiles": "c1ccc(-c2csc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.1236655712127686, "best_so_far": -0.0064347474835813046}
+{"call": 8535, "smiles": "c1ccc(-c2nc(C[NH+]3CCCC[C@H]3c3ccccc3)no2)cc1", "score": -1.1644762754440308, "best_so_far": -0.0064347474835813046}
+{"call": 8536, "smiles": "c1ccc(Cc2noc([C@H]3CCCC[C@H]3c3ccccc3)n2)cc1", "score": -1.1710057258605957, "best_so_far": -0.0064347474835813046}
+{"call": 8537, "smiles": "COc1ccc(C(=O)Nc2ccccc2S(N)(=O)=O)cc1", "score": -1.4193711280822754, "best_so_far": -0.0064347474835813046}
+{"call": 8538, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3051791191101074, "best_so_far": -0.0064347474835813046}
+{"call": 8539, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Br)cc3)nn2)cc1", "score": -0.8424771428108215, "best_so_far": -0.0064347474835813046}
+{"call": 8540, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0923632383346558, "best_so_far": -0.0064347474835813046}
+{"call": 8541, "smiles": "c1ccc(-c2cc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.364031195640564, "best_so_far": -0.0064347474835813046}
+{"call": 8542, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.3323025703430176, "best_so_far": -0.0064347474835813046}
+{"call": 8543, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Nc2ccccc2O)CC1", "score": -1.0790373086929321, "best_so_far": -0.0064347474835813046}
+{"call": 8544, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9931525588035583, "best_so_far": -0.0064347474835813046}
+{"call": 8545, "smiles": "Cc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1Cl", "score": -1.1798309087753296, "best_so_far": -0.0064347474835813046}
+{"call": 8546, "smiles": "O=C(NCCN=C(O)CC1CCCCC1)c1ccc(F)cc1", "score": -1.5216492414474487, "best_so_far": -0.0064347474835813046}
+{"call": 8547, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0263402462005615, "best_so_far": -0.0064347474835813046}
+{"call": 8548, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0744752883911133, "best_so_far": -0.0064347474835813046}
+{"call": 8549, "smiles": "C[C@H]1CCCC[C@@H]1[NH+]1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -0.896180272102356, "best_so_far": -0.0064347474835813046}
+{"call": 8550, "smiles": "CCNCc1ccc(Br)cc1Oc1ccccc1C", "score": -1.4402540922164917, "best_so_far": -0.0064347474835813046}
+{"call": 8551, "smiles": "Cc1cccnc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9105873107910156, "best_so_far": -0.0064347474835813046}
+{"call": 8552, "smiles": "Cc1csc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)c1", "score": -1.0410082340240479, "best_so_far": -0.0064347474835813046}
+{"call": 8553, "smiles": "C=CCC(=O)N1CCC(NC(=O)c2ccc(C)cc2)CC1", "score": -1.3566325902938843, "best_so_far": -0.0064347474835813046}
+{"call": 8554, "smiles": "Cc1ccc(CC(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)cc1", "score": -1.4847135543823242, "best_so_far": -0.0064347474835813046}
+{"call": 8555, "smiles": "O=C(NCc1ccc([N+](=O)[O-])c(Br)c1)c1ccccc1", "score": -1.3095228672027588, "best_so_far": -0.0064347474835813046}
+{"call": 8556, "smiles": "Fc1ccc(C[NH+]2CCC(Nc3ccc(F)cc3)CC2)cc1", "score": -1.2583296298980713, "best_so_far": -0.0064347474835813046}
+{"call": 8557, "smiles": "Cc1ccc(Br)cc1CNC(=O)C[C@@H]([NH3+])c1ccccc1", "score": -1.215554118156433, "best_so_far": -0.0064347474835813046}
+{"call": 8558, "smiles": "Fc1ccc(CNc2cc(-c3ccc(F)cc3)ncn2)cc1", "score": -1.0137215852737427, "best_so_far": -0.0064347474835813046}
+{"call": 8559, "smiles": "Cc1ccccc1C(=O)NC1CCN(C(=O)CC(C)C)CC1", "score": -1.1558727025985718, "best_so_far": -0.0064347474835813046}
+{"call": 8560, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8025302886962891, "best_so_far": -0.0064347474835813046}
+{"call": 8561, "smiles": "Cc1ccc(-n2nccc2NC(=O)[C@@H]2CC[C@H](F)C2)cc1", "score": -1.0573657751083374, "best_so_far": -0.0064347474835813046}
+{"call": 8562, "smiles": "Cc1cccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0885441303253174, "best_so_far": -0.0064347474835813046}
+{"call": 8563, "smiles": "CC1CC[NH+]([C@@H]2CCCN(C(=O)Nc3ccccc3Cl)C2)CC1", "score": -0.8976929783821106, "best_so_far": -0.0064347474835813046}
+{"call": 8564, "smiles": "C[NH+]1CCC[C@H](C(=O)NC2CCN(CC(C)(C)C)CC2)C1", "score": -1.2837822437286377, "best_so_far": -0.0064347474835813046}
+{"call": 8565, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2Cl)C1", "score": -0.9538782238960266, "best_so_far": -0.0064347474835813046}
+{"call": 8566, "smiles": "Cc1ccc(CNC(=O)N2CCC3(CCOCC3)C2)cc1", "score": -1.567227840423584, "best_so_far": -0.0064347474835813046}
+{"call": 8567, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(N)c1", "score": -1.110689640045166, "best_so_far": -0.0064347474835813046}
+{"call": 8568, "smiles": "O=C(NCC(O)=NCCc1ccccc1)c1ccc(Cl)cc1", "score": -1.5229458808898926, "best_so_far": -0.0064347474835813046}
+{"call": 8569, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)c(C)n1", "score": -0.9609670042991638, "best_so_far": -0.0064347474835813046}
+{"call": 8570, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cc1", "score": -1.2070865631103516, "best_so_far": -0.0064347474835813046}
+{"call": 8571, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0074999332427979, "best_so_far": -0.0064347474835813046}
+{"call": 8572, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.0925381183624268, "best_so_far": -0.0064347474835813046}
+{"call": 8573, "smiles": "O=C(Cc1ccc(F)cc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.415504813194275, "best_so_far": -0.0064347474835813046}
+{"call": 8574, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0042754411697388, "best_so_far": -0.0064347474835813046}
+{"call": 8575, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)nc1)c1ccccc1Cl", "score": -0.8846752643585205, "best_so_far": -0.0064347474835813046}
+{"call": 8576, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9559437036514282, "best_so_far": -0.0064347474835813046}
+{"call": 8577, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.9676556587219238, "best_so_far": -0.0064347474835813046}
+{"call": 8578, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4649491608142853, "best_so_far": -0.0064347474835813046}
+{"call": 8579, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.210044264793396, "best_so_far": -0.0064347474835813046}
+{"call": 8580, "smiles": "CN(C(=O)c1ccc(F)cc1)[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.144187331199646, "best_so_far": -0.0064347474835813046}
+{"call": 8581, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -0.942733108997345, "best_so_far": -0.0064347474835813046}
+{"call": 8582, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0295056104660034, "best_so_far": -0.0064347474835813046}
+{"call": 8583, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cn1", "score": -0.9980586171150208, "best_so_far": -0.0064347474835813046}
+{"call": 8584, "smiles": "Cc1ccc(-c2nn(C)cc2NCc2ccccc2F)cc1", "score": -0.9473124742507935, "best_so_far": -0.0064347474835813046}
+{"call": 8585, "smiles": "Cc1cc(F)ccc1C(=O)Nc1nnc(-c2ccccc2F)s1", "score": -0.5064051747322083, "best_so_far": -0.0064347474835813046}
+{"call": 8586, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1Cl", "score": -1.2578697204589844, "best_so_far": -0.0064347474835813046}
+{"call": 8587, "smiles": "Cn1nnc2cc(C(=O)NCc3ccc(F)cc3)ccc21", "score": -0.8964548707008362, "best_so_far": -0.0064347474835813046}
+{"call": 8588, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0324209928512573, "best_so_far": -0.0064347474835813046}
+{"call": 8589, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1O", "score": -1.067908763885498, "best_so_far": -0.0064347474835813046}
+{"call": 8590, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.312615990638733, "best_so_far": -0.0064347474835813046}
+{"call": 8591, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)c(N)c1", "score": -0.47249388694763184, "best_so_far": -0.0064347474835813046}
+{"call": 8592, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)c(C)c1", "score": -0.5125401616096497, "best_so_far": -0.0064347474835813046}
+{"call": 8593, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)c1ccccc1F", "score": -0.31839221715927124, "best_so_far": -0.0064347474835813046}
+{"call": 8594, "smiles": "O=C(Nc1nnc(-c2ccc(F)cc2Cl)s1)c1ccccc1O", "score": -0.49861350655555725, "best_so_far": -0.0064347474835813046}
+{"call": 8595, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8642997741699219, "best_so_far": -0.0064347474835813046}
+{"call": 8596, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -1.0501058101654053, "best_so_far": -0.0064347474835813046}
+{"call": 8597, "smiles": "CC[C@@H](CNC(=O)N1CC[NH+]2CCC[C@H]2C1)c1ccc(Br)cc1", "score": -0.9534586071968079, "best_so_far": -0.0064347474835813046}
+{"call": 8598, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -1.092794418334961, "best_so_far": -0.0064347474835813046}
+{"call": 8599, "smiles": "Cc1ccccc1NC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1691842079162598, "best_so_far": -0.0064347474835813046}
+{"call": 8600, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2979341745376587, "best_so_far": -0.0064347474835813046}
+{"call": 8601, "smiles": "Cc1ccc(-c2cc(C(=O)Nc3cc(C)on3)no2)cc1", "score": -1.247990369796753, "best_so_far": -0.0064347474835813046}
+{"call": 8602, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.1899629831314087, "best_so_far": -0.0064347474835813046}
+{"call": 8603, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.8951966166496277, "best_so_far": -0.0064347474835813046}
+{"call": 8604, "smiles": "O=C(Nc1cc(F)ccc1O)N1CCC([NH+]2CCOCC2)CC1", "score": -1.1005423069000244, "best_so_far": -0.0064347474835813046}
+{"call": 8605, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC([NH+]2CCOCC2)CC1", "score": -0.9706082940101624, "best_so_far": -0.0064347474835813046}
+{"call": 8606, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H]([NH+]3CCOCC3)C2)c(C)c1", "score": -1.1267319917678833, "best_so_far": -0.0064347474835813046}
+{"call": 8607, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.143736720085144, "best_so_far": -0.0064347474835813046}
+{"call": 8608, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1630154848098755, "best_so_far": -0.0064347474835813046}
+{"call": 8609, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Br)cn3)CC2)cc1", "score": -0.8437820672988892, "best_so_far": -0.0064347474835813046}
+{"call": 8610, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.045919418334961, "best_so_far": -0.0064347474835813046}
+{"call": 8611, "smiles": "Cc1cc(NCc2ccccc2F)n(-c2ccc(Br)cc2)n1", "score": -0.7945124506950378, "best_so_far": -0.0064347474835813046}
+{"call": 8612, "smiles": "Cc1cc(NCc2ccccc2Cl)n(-c2ccc(Cl)cc2)n1", "score": -0.7559804320335388, "best_so_far": -0.0064347474835813046}
+{"call": 8613, "smiles": "Cn1cc(CNc2ccccc2O)c(-c2ccc(F)cc2)n1", "score": -0.9899035692214966, "best_so_far": -0.0064347474835813046}
+{"call": 8614, "smiles": "Cc1ccc(-c2c(CNc3ccccc3F)cnn2C)cc1", "score": -0.909812867641449, "best_so_far": -0.0064347474835813046}
+{"call": 8615, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)[C@H]1CCC(F)(F)C1", "score": -1.1357920169830322, "best_so_far": -0.0064347474835813046}
+{"call": 8616, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@@H]2CCCO[C@H]2c2ccccc2Cl)C1", "score": -0.9805571436882019, "best_so_far": -0.0064347474835813046}
+{"call": 8617, "smiles": "CC1(C)CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2ccccc2)C1", "score": -1.3594372272491455, "best_so_far": -0.0064347474835813046}
+{"call": 8618, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1nc2ccccc2[nH]1)[C@@H]1CCCCO1", "score": -1.0049277544021606, "best_so_far": -0.0064347474835813046}
+{"call": 8619, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccccc3F)s2)c(C)c1", "score": -0.5813528895378113, "best_so_far": -0.0064347474835813046}
+{"call": 8620, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccccc3C)s2)c(F)c1", "score": -0.6733624935150146, "best_so_far": -0.0064347474835813046}
+{"call": 8621, "smiles": "O=C(Nc1nnc(-c2ccc(F)cc2F)s1)c1ccccc1F", "score": -0.4507874548435211, "best_so_far": -0.0064347474835813046}
+{"call": 8622, "smiles": "Cc1cc(F)ccc1NC(=O)c1n[nH]c(-c2ccccc2F)n1", "score": -0.5835031867027283, "best_so_far": -0.0064347474835813046}
+{"call": 8623, "smiles": "O=C(Nc1nnc(-c2ccccc2Br)s1)c1ccc(F)cc1F", "score": -0.36332085728645325, "best_so_far": -0.0064347474835813046}
+{"call": 8624, "smiles": "O=C(Nc1nnc(-c2c(F)cccc2F)s1)c1ccccc1Br", "score": -0.41525930166244507, "best_so_far": -0.0064347474835813046}
+{"call": 8625, "smiles": "Cc1ccc(F)cc1C(=O)Nc1nnc(-c2ccccc2F)s1", "score": -0.5056411027908325, "best_so_far": -0.0064347474835813046}
+{"call": 8626, "smiles": "O=C(Nc1nnc(-c2ccc(F)cc2F)s1)c1ccccc1F", "score": -0.45078611373901367, "best_so_far": -0.0064347474835813046}
+{"call": 8627, "smiles": "Cc1ccccc1C(=O)Nc1nnc(-c2ccc(Cl)cc2Cl)s1", "score": -0.3722132742404938, "best_so_far": -0.0064347474835813046}
+{"call": 8628, "smiles": "Cc1ccc(O)c(C(=O)Nc2nnc(-c3ccccc3F)s2)c1", "score": -0.6316220760345459, "best_so_far": -0.0064347474835813046}
+{"call": 8629, "smiles": "O=C(Nc1nnc(-c2ccccc2F)s1)c1ccc(Cl)cc1F", "score": -0.3815855383872986, "best_so_far": -0.0064347474835813046}
+{"call": 8630, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)c1ccccc1O", "score": -0.4371980130672455, "best_so_far": -0.0064347474835813046}
+{"call": 8631, "smiles": "O=C(Nc1nnc(-c2ccc(F)cc2F)s1)c1ccccc1O", "score": -0.5645982027053833, "best_so_far": -0.0064347474835813046}
+{"call": 8632, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)c1ccccc1Cl", "score": -0.25186532735824585, "best_so_far": -0.0064347474835813046}
+{"call": 8633, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1noc(-c2ccccc2Cl)n1", "score": -0.5805177688598633, "best_so_far": -0.0064347474835813046}
+{"call": 8634, "smiles": "Cc1cc(F)ccc1C(=O)Nc1nnc(-c2ccccc2F)s1", "score": -0.5117550492286682, "best_so_far": -0.0064347474835813046}
+{"call": 8635, "smiles": "Cc1cc(NCc2ccccc2Cl)n(-c2ccc(Br)cc2)n1", "score": -0.7363630533218384, "best_so_far": -0.0064347474835813046}
+{"call": 8636, "smiles": "Cc1cc(NCc2ccccc2C)n(-c2ccc(O)cc2)n1", "score": -1.0659143924713135, "best_so_far": -0.0064347474835813046}
+{"call": 8637, "smiles": "Cc1cc(NCc2ccccc2F)n(-c2ccc(F)cc2)n1", "score": -0.9927217960357666, "best_so_far": -0.0064347474835813046}
+{"call": 8638, "smiles": "Cc1cc(NCc2ccccc2F)n(-c2ccc(Br)cc2)n1", "score": -0.787048876285553, "best_so_far": -0.0064347474835813046}
+{"call": 8639, "smiles": "Cn1cc(CNc2ccccc2F)c(-c2ccc(Br)cc2)n1", "score": -0.778597354888916, "best_so_far": -0.0064347474835813046}
+{"call": 8640, "smiles": "Cn1cc(CNc2ccccc2Cl)c(-c2ccc(Cl)cc2)n1", "score": -0.8513704538345337, "best_so_far": -0.0064347474835813046}
+{"call": 8641, "smiles": "Cn1cc(NCc2ccccc2Cl)c(-c2ccc(F)cc2)n1", "score": -0.9060144424438477, "best_so_far": -0.0064347474835813046}
+{"call": 8642, "smiles": "Cn1cc(CNc2ccccc2O)c(-c2ccc(F)cc2)n1", "score": -0.9995509386062622, "best_so_far": -0.0064347474835813046}
+{"call": 8643, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.267777681350708, "best_so_far": -0.0064347474835813046}
+{"call": 8644, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.0955713987350464, "best_so_far": -0.0064347474835813046}
+{"call": 8645, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.9646165370941162, "best_so_far": -0.0064347474835813046}
+{"call": 8646, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -0.9366967678070068, "best_so_far": -0.0064347474835813046}
+{"call": 8647, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8675755858421326, "best_so_far": -0.0064347474835813046}
+{"call": 8648, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.802606463432312, "best_so_far": -0.0064347474835813046}
+{"call": 8649, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8123266100883484, "best_so_far": -0.0064347474835813046}
+{"call": 8650, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8749874234199524, "best_so_far": -0.0064347474835813046}
+{"call": 8651, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2n1", "score": -0.46636515855789185, "best_so_far": -0.0064347474835813046}
+{"call": 8652, "smiles": "C[C@H]1CN(C(=O)N[C@H]2CCCC[C@H]2O)CC[C@@H]1c1ccccc1", "score": -1.0922752618789673, "best_so_far": -0.0064347474835813046}
+{"call": 8653, "smiles": "[NH3+][C@H](CCc1ccccc1)C(=O)NCc1ccc(F)cc1", "score": -1.575827956199646, "best_so_far": -0.0064347474835813046}
+{"call": 8654, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.2405797243118286, "best_so_far": -0.0064347474835813046}
+{"call": 8655, "smiles": "Cc1ccc(N2CCN(C(=O)N3CCCC(C)(C)C3)CC2)cc1C", "score": -0.8104849457740784, "best_so_far": -0.0064347474835813046}
+{"call": 8656, "smiles": "CC(=O)N1CCO[C@@H](C(=O)Nc2cc(C)cc(C)c2)C1", "score": -1.3791383504867554, "best_so_far": -0.0064347474835813046}
+{"call": 8657, "smiles": "O=C(NCCc1ccc(Cl)cc1)N1CCC2(CCCC2)C1", "score": -1.456456184387207, "best_so_far": -0.0064347474835813046}
+{"call": 8658, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)N1CCCCCC1", "score": -1.1246182918548584, "best_so_far": -0.0064347474835813046}
+{"call": 8659, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9764890074729919, "best_so_far": -0.0064347474835813046}
+{"call": 8660, "smiles": "O=C(NCc1ccccc1)Nc1ccc(O)cc1", "score": -1.6907607316970825, "best_so_far": -0.0064347474835813046}
+{"call": 8661, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874308109283447, "best_so_far": -0.0064347474835813046}
+{"call": 8662, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2CC(F)(F)F)cc1", "score": -1.1740975379943848, "best_so_far": -0.0064347474835813046}
+{"call": 8663, "smiles": "O=C(N[C@H]1CCCO[C@@H](c2ccccc2)C1)c1ccc(O)cc1", "score": -1.4700701236724854, "best_so_far": -0.0064347474835813046}
+{"call": 8664, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Br)c2)n[nH]1", "score": -0.8767970204353333, "best_so_far": -0.0064347474835813046}
+{"call": 8665, "smiles": "C[C@H]1CN(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.2819665670394897, "best_so_far": -0.0064347474835813046}
+{"call": 8666, "smiles": "Fc1ccc(NCC2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.1468695402145386, "best_so_far": -0.0064347474835813046}
+{"call": 8667, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9197125434875488, "best_so_far": -0.0064347474835813046}
+{"call": 8668, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(O)c1", "score": -1.2443196773529053, "best_so_far": -0.0064347474835813046}
+{"call": 8669, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2388885021209717, "best_so_far": -0.0064347474835813046}
+{"call": 8670, "smiles": "Cc1cccc([C@H]2COCCN2C(=O)Nc2ccccc2O)c1", "score": -1.2456516027450562, "best_so_far": -0.0064347474835813046}
+{"call": 8671, "smiles": "Cc1ccc(NC(=O)NCc2ccccc2)cc1", "score": -1.6858140230178833, "best_so_far": -0.0064347474835813046}
+{"call": 8672, "smiles": "CC1(C)CN(C(=O)NC[C@@H](O)Cc2ccccc2)CCO1", "score": -1.6572442054748535, "best_so_far": -0.0064347474835813046}
+{"call": 8673, "smiles": "Cn1cc(C(=O)Nc2ccc(F)cc2)c(-c2cccs2)n1", "score": -0.9856314659118652, "best_so_far": -0.0064347474835813046}
+{"call": 8674, "smiles": "Cc1cc(C(=O)Nc2c[nH]nc2-c2ccc(Cl)cc2)no1", "score": -1.063910722732544, "best_so_far": -0.0064347474835813046}
+{"call": 8675, "smiles": "O=C(NC1CC[NH+](C2CCCC2)CC1)c1ccc2[nH]ncc2c1", "score": -0.9487342238426208, "best_so_far": -0.0064347474835813046}
+{"call": 8676, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@H]2c2ccccc2F)cc1", "score": -1.1479676961898804, "best_so_far": -0.0064347474835813046}
+{"call": 8677, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)nc3)cc2o1", "score": -1.0141112804412842, "best_so_far": -0.0064347474835813046}
+{"call": 8678, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cc1", "score": -1.2992582321166992, "best_so_far": -0.0064347474835813046}
+{"call": 8679, "smiles": "Cc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1444896459579468, "best_so_far": -0.0064347474835813046}
+{"call": 8680, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172399044036865, "best_so_far": -0.0064347474835813046}
+{"call": 8681, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1299452781677246, "best_so_far": -0.0064347474835813046}
+{"call": 8682, "smiles": "O=C(Cc1ccc(Cl)cc1)NC[C@@H](O)Cc1ccccc1", "score": -1.5807055234909058, "best_so_far": -0.0064347474835813046}
+{"call": 8683, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5853754878044128, "best_so_far": -0.0064347474835813046}
+{"call": 8684, "smiles": "Cc1ncccc1NC(=O)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.8190901279449463, "best_so_far": -0.0064347474835813046}
+{"call": 8685, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.1412532329559326, "best_so_far": -0.0064347474835813046}
+{"call": 8686, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7633185982704163, "best_so_far": -0.0064347474835813046}
+{"call": 8687, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4c3)CC2)c1", "score": -0.5935805439949036, "best_so_far": -0.0064347474835813046}
+{"call": 8688, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5373255610466003, "best_so_far": -0.0064347474835813046}
+{"call": 8689, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc(C)c1O", "score": -0.7667096853256226, "best_so_far": -0.0064347474835813046}
+{"call": 8690, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(C)c(C)c3)CC2)cc1", "score": -0.6314119100570679, "best_so_far": -0.0064347474835813046}
+{"call": 8691, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)N1CCCCCC1", "score": -1.2960370779037476, "best_so_far": -0.0064347474835813046}
+{"call": 8692, "smiles": "Cc1nocc1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -0.9717217683792114, "best_so_far": -0.0064347474835813046}
+{"call": 8693, "smiles": "Cc1ccc(C(=O)NC2CCN(c3nnc(C)s3)CC2)s1", "score": -0.7241573333740234, "best_so_far": -0.0064347474835813046}
+{"call": 8694, "smiles": "Cc1ccc([C@@H]2CCCN(C(=O)Nc3ccnn3C)C2)o1", "score": -1.145534634590149, "best_so_far": -0.0064347474835813046}
+{"call": 8695, "smiles": "Cc1cc(NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)no1", "score": -1.0242578983306885, "best_so_far": -0.0064347474835813046}
+{"call": 8696, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9635838270187378, "best_so_far": -0.0064347474835813046}
+{"call": 8697, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0536164045333862, "best_so_far": -0.0064347474835813046}
+{"call": 8698, "smiles": "O=C(c1cc2ccccc2nc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6290627717971802, "best_so_far": -0.0064347474835813046}
+{"call": 8699, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.0810346603393555, "best_so_far": -0.0064347474835813046}
+{"call": 8700, "smiles": "Cc1ccc([C@H]2OCCC[C@H]2NC(=O)[C@@H]2CCCC[NH+]2C)cc1", "score": -1.1470531225204468, "best_so_far": -0.0064347474835813046}
+{"call": 8701, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1F", "score": -0.9759510159492493, "best_so_far": -0.0064347474835813046}
+{"call": 8702, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CCC[C@@H]2c2cccc(F)c2)C1", "score": -1.2238514423370361, "best_so_far": -0.0064347474835813046}
+{"call": 8703, "smiles": "O=C(Nc1cccc2[nH]ccc12)[C@H]1CCC[NH+](C2CCCC2)C1", "score": -1.0591516494750977, "best_so_far": -0.0064347474835813046}
+{"call": 8704, "smiles": "CC1(C)C[C@@H](NC(=O)c2scnc2C2CCCC2)CCO1", "score": -1.2421380281448364, "best_so_far": -0.0064347474835813046}
+{"call": 8705, "smiles": "Cc1cc(C(=O)N2CC[C@@H](C[NH+]3CCCC3)[C@H](C)C2)no1", "score": -1.1127567291259766, "best_so_far": -0.0064347474835813046}
+{"call": 8706, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CCCC2=O)cc1", "score": -1.1004745960235596, "best_so_far": -0.0064347474835813046}
+{"call": 8707, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.1845786571502686, "best_so_far": -0.0064347474835813046}
+{"call": 8708, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(F)c2)n[nH]1", "score": -1.2235077619552612, "best_so_far": -0.0064347474835813046}
+{"call": 8709, "smiles": "Nc1ccc(CNC(=O)c2cc3ccc(F)cc3[nH]2)cc1", "score": -1.058381199836731, "best_so_far": -0.0064347474835813046}
+{"call": 8710, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.1366990804672241, "best_so_far": -0.0064347474835813046}
+{"call": 8711, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8901947140693665, "best_so_far": -0.0064347474835813046}
+{"call": 8712, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0977709293365479, "best_so_far": -0.0064347474835813046}
+{"call": 8713, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0228595733642578, "best_so_far": -0.0064347474835813046}
+{"call": 8714, "smiles": "O=C(c1ccncc1-c1ccc(F)cc1)N1CCC(CO)CC1", "score": -1.068699598312378, "best_so_far": -0.0064347474835813046}
+{"call": 8715, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1O", "score": -0.6095176339149475, "best_so_far": -0.0064347474835813046}
+{"call": 8716, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(O)c(F)c3)CC2)ccc1Cl", "score": -0.5183585286140442, "best_so_far": -0.0064347474835813046}
+{"call": 8717, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)ccc1O", "score": -0.5343276262283325, "best_so_far": -0.0064347474835813046}
+{"call": 8718, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.4100166857242584, "best_so_far": -0.0064347474835813046}
+{"call": 8719, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0867328643798828, "best_so_far": -0.0064347474835813046}
+{"call": 8720, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9235863089561462, "best_so_far": -0.0064347474835813046}
+{"call": 8721, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3982636034488678, "best_so_far": -0.0064347474835813046}
+{"call": 8722, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5804357528686523, "best_so_far": -0.0064347474835813046}
+{"call": 8723, "smiles": "Cc1cccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)c1", "score": -0.890189528465271, "best_so_far": -0.0064347474835813046}
+{"call": 8724, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(C)c3)CC2)nc1", "score": -1.0683114528656006, "best_so_far": -0.0064347474835813046}
+{"call": 8725, "smiles": "Cc1cccc(CN2CCN(C(=O)c3ccccc3F)CC2)c1", "score": -1.1980781555175781, "best_so_far": -0.0064347474835813046}
+{"call": 8726, "smiles": "Cc1cccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)c1", "score": -0.9999216794967651, "best_so_far": -0.0064347474835813046}
+{"call": 8727, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.828548789024353, "best_so_far": -0.0064347474835813046}
+{"call": 8728, "smiles": "O=C(c1ccc(Br)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3095760643482208, "best_so_far": -0.0064347474835813046}
+{"call": 8729, "smiles": "CC1(C)CN(C(=O)c2cccc(-c3ccc(F)cc3)c2)CC[C@H]1[NH3+]", "score": -0.7875814437866211, "best_so_far": -0.0064347474835813046}
+{"call": 8730, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5310359597206116, "best_so_far": -0.0064347474835813046}
+{"call": 8731, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1N", "score": -0.5462165474891663, "best_so_far": -0.0064347474835813046}
+{"call": 8732, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.2824668884277344, "best_so_far": -0.0064347474835813046}
+{"call": 8733, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.7420417070388794, "best_so_far": -0.0064347474835813046}
+{"call": 8734, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(C)c3)CC2)cc1", "score": -1.1600505113601685, "best_so_far": -0.0064347474835813046}
+{"call": 8735, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3nnc(C)s3)CC2)s1", "score": -0.7210891842842102, "best_so_far": -0.0064347474835813046}
+{"call": 8736, "smiles": "Cc1ccc([C@H]2CCN(C(=O)Nc3cccc(F)c3)C2)s1", "score": -1.1279321908950806, "best_so_far": -0.0064347474835813046}
+{"call": 8737, "smiles": "Cc1ccc(C(=O)N[C@@]2(C)CC[NH+](C[C@H](C)O)C2)s1", "score": -1.4971482753753662, "best_so_far": -0.0064347474835813046}
+{"call": 8738, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H](c3cnn(C)c3)C2)s1", "score": -0.9864495992660522, "best_so_far": -0.0064347474835813046}
+{"call": 8739, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9453207850456238, "best_so_far": -0.0064347474835813046}
+{"call": 8740, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3784027099609375, "best_so_far": -0.0064347474835813046}
+{"call": 8741, "smiles": "O=C(c1ccc2cccc(Cl)c2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2819104492664337, "best_so_far": -0.0064347474835813046}
+{"call": 8742, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccoc2)CC1", "score": -1.1857088804244995, "best_so_far": -0.0064347474835813046}
+{"call": 8743, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Br", "score": -0.43005800247192383, "best_so_far": -0.0064347474835813046}
+{"call": 8744, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(C)n3)CC2)cc1", "score": -1.0313109159469604, "best_so_far": -0.0064347474835813046}
+{"call": 8745, "smiles": "C[C@@H]1CN(C(=O)C2CCN(c3ccc(Cl)cc3)CC2)CC(C)(C)O1", "score": -0.9043958187103271, "best_so_far": -0.0064347474835813046}
+{"call": 8746, "smiles": "C[C@@H]1CN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC(C)(C)O1", "score": -0.9959692358970642, "best_so_far": -0.0064347474835813046}
+{"call": 8747, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.527087926864624, "best_so_far": -0.0064347474835813046}
+{"call": 8748, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5753150582313538, "best_so_far": -0.0064347474835813046}
+{"call": 8749, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7633285522460938, "best_so_far": -0.0064347474835813046}
+{"call": 8750, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5549378991127014, "best_so_far": -0.0064347474835813046}
+{"call": 8751, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5138802528381348, "best_so_far": -0.0064347474835813046}
+{"call": 8752, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4613324999809265, "best_so_far": -0.0064347474835813046}
+{"call": 8753, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.42217063903808594, "best_so_far": -0.0064347474835813046}
+{"call": 8754, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38540515303611755, "best_so_far": -0.0064347474835813046}
+{"call": 8755, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(O)c(C)c3)CC2)cc1", "score": -0.7114213109016418, "best_so_far": -0.0064347474835813046}
+{"call": 8756, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5443832874298096, "best_so_far": -0.0064347474835813046}
+{"call": 8757, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45652270317077637, "best_so_far": -0.0064347474835813046}
+{"call": 8758, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.5296906232833862, "best_so_far": -0.0064347474835813046}
+{"call": 8759, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4614095985889435, "best_so_far": -0.0064347474835813046}
+{"call": 8760, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5206893086433411, "best_so_far": -0.0064347474835813046}
+{"call": 8761, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8376507759094238, "best_so_far": -0.0064347474835813046}
+{"call": 8762, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5193836092948914, "best_so_far": -0.0064347474835813046}
+{"call": 8763, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.6345282793045044, "best_so_far": -0.0064347474835813046}
+{"call": 8764, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1Br", "score": -0.32048895955085754, "best_so_far": -0.0064347474835813046}
+{"call": 8765, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(O)c3)CC2)cc1C", "score": -0.5969123840332031, "best_so_far": -0.0064347474835813046}
+{"call": 8766, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.47358438372612, "best_so_far": -0.0064347474835813046}
+{"call": 8767, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5555934906005859, "best_so_far": -0.0064347474835813046}
+{"call": 8768, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(F)c(C)c3)CC2)cc1", "score": -0.5928753614425659, "best_so_far": -0.0064347474835813046}
+{"call": 8769, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1O", "score": -0.5661540627479553, "best_so_far": -0.0064347474835813046}
+{"call": 8770, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(F)c(C)c3)CC2)cc1", "score": -0.5969424247741699, "best_so_far": -0.0064347474835813046}
+{"call": 8771, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4735788404941559, "best_so_far": -0.0064347474835813046}
+{"call": 8772, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.4974372386932373, "best_so_far": -0.0064347474835813046}
+{"call": 8773, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.40904614329338074, "best_so_far": -0.0064347474835813046}
+{"call": 8774, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.41353747248649597, "best_so_far": -0.0064347474835813046}
+{"call": 8775, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6525838375091553, "best_so_far": -0.0064347474835813046}
+{"call": 8776, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.46494999527931213, "best_so_far": -0.0064347474835813046}
+{"call": 8777, "smiles": "O=C(c1ccc2ncc(S)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3544989228248596, "best_so_far": -0.0064347474835813046}
+{"call": 8778, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5356913208961487, "best_so_far": -0.0064347474835813046}
+{"call": 8779, "smiles": "NS(=O)(=O)c1ccc(C[NH+]2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.9971420764923096, "best_so_far": -0.0064347474835813046}
+{"call": 8780, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -0.9585085511207581, "best_so_far": -0.0064347474835813046}
+{"call": 8781, "smiles": "Nc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9781027436256409, "best_so_far": -0.0064347474835813046}
+{"call": 8782, "smiles": "COc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1", "score": -1.4353172779083252, "best_so_far": -0.0064347474835813046}
+{"call": 8783, "smiles": "CC1(O)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.1748950481414795, "best_so_far": -0.0064347474835813046}
+{"call": 8784, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0495305061340332, "best_so_far": -0.0064347474835813046}
+{"call": 8785, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)c(C)c1", "score": -1.0205525159835815, "best_so_far": -0.0064347474835813046}
+{"call": 8786, "smiles": "Clc1ccc(N2CCC[C@H]([NH2+]Cc3ccc(Br)cc3)C2)cc1", "score": -1.1145004034042358, "best_so_far": -0.0064347474835813046}
+{"call": 8787, "smiles": "CC(C)CN1CC[C@@H]([NH+]2CCN(C(=O)c3ccccc3)CC2)C1", "score": -1.220900535583496, "best_so_far": -0.0064347474835813046}
+{"call": 8788, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1911118030548096, "best_so_far": -0.0064347474835813046}
+{"call": 8789, "smiles": "c1ccc([C@@H]2CCC[NH+]2CC2CCN(c3ccccc3)CC2)cc1", "score": -1.3161503076553345, "best_so_far": -0.0064347474835813046}
+{"call": 8790, "smiles": "COc1ccc(CNCc2ccc(F)cc2Br)cc1", "score": -1.4379291534423828, "best_so_far": -0.0064347474835813046}
+{"call": 8791, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cc2ccccc2o1", "score": -1.0750720500946045, "best_so_far": -0.0064347474835813046}
+{"call": 8792, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1c1cccc(F)c1", "score": -1.0414141416549683, "best_so_far": -0.0064347474835813046}
+{"call": 8793, "smiles": "O=C(C[C@@H]1COc2ccccc21)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8423305153846741, "best_so_far": -0.0064347474835813046}
+{"call": 8794, "smiles": "C[C@@H]1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9656761884689331, "best_so_far": -0.0064347474835813046}
+{"call": 8795, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9352448582649231, "best_so_far": -0.0064347474835813046}
+{"call": 8796, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)C1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8472458720207214, "best_so_far": -0.0064347474835813046}
+{"call": 8797, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.851755678653717, "best_so_far": -0.0064347474835813046}
+{"call": 8798, "smiles": "CCOc1ccc(Br)cc1NC(=O)[C@@H]1CCOC1", "score": -1.5138497352600098, "best_so_far": -0.0064347474835813046}
+{"call": 8799, "smiles": "Cn1nnc2ccc(C(=O)NCc3ccc(Br)cc3)cc21", "score": -0.7973763346672058, "best_so_far": -0.0064347474835813046}
+{"call": 8800, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.3599903583526611, "best_so_far": -0.0064347474835813046}
+{"call": 8801, "smiles": "Cc1ccc(NC(=O)N2CC[C@H](c3ccccc3)[C@@H](C)C2)cc1", "score": -1.0929653644561768, "best_so_far": -0.0064347474835813046}
+{"call": 8802, "smiles": "COc1ccc(C(=O)NCc2ccc(Cl)s2)cc1", "score": -1.433034062385559, "best_so_far": -0.0064347474835813046}
+{"call": 8803, "smiles": "Cc1cc2cc(C(=O)NC[C@@H]3CCC[NH+](C)C3)ccc2[nH]1", "score": -1.1290570497512817, "best_so_far": -0.0064347474835813046}
+{"call": 8804, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1230286359786987, "best_so_far": -0.0064347474835813046}
+{"call": 8805, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.423858404159546, "best_so_far": -0.0064347474835813046}
+{"call": 8806, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)cn1", "score": -0.9759729504585266, "best_so_far": -0.0064347474835813046}
+{"call": 8807, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.0635581016540527, "best_so_far": -0.0064347474835813046}
+{"call": 8808, "smiles": "Cc1nc2c(o1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -0.9962742924690247, "best_so_far": -0.0064347474835813046}
+{"call": 8809, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.9876804351806641, "best_so_far": -0.0064347474835813046}
+{"call": 8810, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.300593376159668, "best_so_far": -0.0064347474835813046}
+{"call": 8811, "smiles": "O=C(NCc1ccc(O)cc1)N1CCOC2(CCCC2)C1", "score": -1.582679033279419, "best_so_far": -0.0064347474835813046}
+{"call": 8812, "smiles": "O=C(NC[C@H]1CCCOC1)Nc1ccc(I)cc1", "score": -1.5180495977401733, "best_so_far": -0.0064347474835813046}
+{"call": 8813, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cc1", "score": -1.5762218236923218, "best_so_far": -0.0064347474835813046}
+{"call": 8814, "smiles": "CCCCc1ccccc1C(=O)NC[C@@H]1CCCOC1", "score": -1.59858238697052, "best_so_far": -0.0064347474835813046}
+{"call": 8815, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1F", "score": -0.9601032733917236, "best_so_far": -0.0064347474835813046}
+{"call": 8816, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCCCC2)cc1", "score": -1.5123980045318604, "best_so_far": -0.0064347474835813046}
+{"call": 8817, "smiles": "O=C(CCCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1", "score": -1.3521682024002075, "best_so_far": -0.0064347474835813046}
+{"call": 8818, "smiles": "CC(C)[C@@H]([NH3+])C(=O)Nc1ccc(NC2CCOCC2)cc1", "score": -1.550644874572754, "best_so_far": -0.0064347474835813046}
+{"call": 8819, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)C1CCC(c2ccc(F)cc2)CC1", "score": -0.9040988087654114, "best_so_far": -0.0064347474835813046}
+{"call": 8820, "smiles": "O=C(Nc1ccc(Cl)cc1)C1CCC(N2CCCC2=O)CC1", "score": -0.9915434718132019, "best_so_far": -0.0064347474835813046}
+{"call": 8821, "smiles": "COC1CCC(CNCc2ccc(F)cc2Cl)CC1", "score": -1.3323373794555664, "best_so_far": -0.0064347474835813046}
+{"call": 8822, "smiles": "O=C(NC1CCCCCC1)C1CCC(c2ccc(F)cc2)CC1", "score": -1.1505364179611206, "best_so_far": -0.0064347474835813046}
+{"call": 8823, "smiles": "O=C(c1ccc(I)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.8963366150856018, "best_so_far": -0.0064347474835813046}
+{"call": 8824, "smiles": "O=C(c1ccc(Br)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0555249452590942, "best_so_far": -0.0064347474835813046}
+{"call": 8825, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9144221544265747, "best_so_far": -0.0064347474835813046}
+{"call": 8826, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0365036725997925, "best_so_far": -0.0064347474835813046}
+{"call": 8827, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2cc[nH]c2c1", "score": -0.9928883910179138, "best_so_far": -0.0064347474835813046}
+{"call": 8828, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(O)cc1", "score": -1.4263864755630493, "best_so_far": -0.0064347474835813046}
+{"call": 8829, "smiles": "O=C(Nc1ncccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8170459866523743, "best_so_far": -0.0064347474835813046}
+{"call": 8830, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCOCC2)cc1", "score": -0.962220311164856, "best_so_far": -0.0064347474835813046}
+{"call": 8831, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -1.0208343267440796, "best_so_far": -0.0064347474835813046}
+{"call": 8832, "smiles": "O=C(c1ccncc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9577089548110962, "best_so_far": -0.0064347474835813046}
+{"call": 8833, "smiles": "Cc1ccc(C(=O)N2CC[NH+](C[C@H]3CCCCO3)CC2)c(C)c1", "score": -1.1721627712249756, "best_so_far": -0.0064347474835813046}
+{"call": 8834, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1402629613876343, "best_so_far": -0.0064347474835813046}
+{"call": 8835, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCC(C2CC[NH+](C)CC2)CC1", "score": -1.0486857891082764, "best_so_far": -0.0064347474835813046}
+{"call": 8836, "smiles": "CC1(C)CC[C@H]1C(=O)N[C@@H]1CCC[C@@H]1c1ccc(Br)cc1", "score": -0.893836259841919, "best_so_far": -0.0064347474835813046}
+{"call": 8837, "smiles": "O=C1NCCC[C@H]1C(=O)N[C@H]1CCC[C@@H]1c1ccc(Cl)cc1", "score": -0.8868073225021362, "best_so_far": -0.0064347474835813046}
+{"call": 8838, "smiles": "CC1(C)CCCC[C@H]1C(=O)Nc1ccc([NH+]2CCOCC2)cc1", "score": -1.305591106414795, "best_so_far": -0.0064347474835813046}
+{"call": 8839, "smiles": "O=C(Nc1ccccc1)C(=O)N1CC[C@@H](c2ccccc2)C1", "score": -1.5002570152282715, "best_so_far": -0.0064347474835813046}
+{"call": 8840, "smiles": "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -1.0647467374801636, "best_so_far": -0.0064347474835813046}
+{"call": 8841, "smiles": "Cn1ccc(NC(=O)N2CCC[C@@H]2c2ccc(Br)cc2)n1", "score": -0.951500415802002, "best_so_far": -0.0064347474835813046}
+{"call": 8842, "smiles": "Cc1cc(NC(=O)c2sccc2-c2cccc(Br)c2)no1", "score": -1.0743553638458252, "best_so_far": -0.0064347474835813046}
+{"call": 8843, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.228227138519287, "best_so_far": -0.0064347474835813046}
+{"call": 8844, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.2977831363677979, "best_so_far": -0.0064347474835813046}
+{"call": 8845, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(O)nc1", "score": -1.0400023460388184, "best_so_far": -0.0064347474835813046}
+{"call": 8846, "smiles": "C[C@@H]1CCCCCN1C(=O)N[C@@H]1CCO[C@@H]1c1ccc(F)cc1", "score": -1.084169864654541, "best_so_far": -0.0064347474835813046}
+{"call": 8847, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1157623529434204, "best_so_far": -0.0064347474835813046}
+{"call": 8848, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.27457594871521, "best_so_far": -0.0064347474835813046}
+{"call": 8849, "smiles": "Cc1ccc([C@@H]2CCCN2C(=O)Nc2nnc(C)s2)cc1", "score": -0.8407215476036072, "best_so_far": -0.0064347474835813046}
+{"call": 8850, "smiles": "O=C(N[C@@H]1CC[C@H](F)C1)N1CCC[C@@H]1c1ccc(Cl)cc1", "score": -1.0019996166229248, "best_so_far": -0.0064347474835813046}
+{"call": 8851, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9519726634025574, "best_so_far": -0.0064347474835813046}
+{"call": 8852, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9544816613197327, "best_so_far": -0.0064347474835813046}
+{"call": 8853, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "score": -0.6885242462158203, "best_so_far": -0.0064347474835813046}
+{"call": 8854, "smiles": "C[NH+]1CC[C@H](NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)C1", "score": -1.0342780351638794, "best_so_far": -0.0064347474835813046}
+{"call": 8855, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.009752869606018, "best_so_far": -0.0064347474835813046}
+{"call": 8856, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1", "score": -1.29257333278656, "best_so_far": -0.0064347474835813046}
+{"call": 8857, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1246355772018433, "best_so_far": -0.0064347474835813046}
+{"call": 8858, "smiles": "O=C(c1ccc(O)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -1.0633515119552612, "best_so_far": -0.0064347474835813046}
+{"call": 8859, "smiles": "Cc1ccccc1C1CCC(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -1.0548815727233887, "best_so_far": -0.0064347474835813046}
+{"call": 8860, "smiles": "O=C(NC1CCC(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.8123701214790344, "best_so_far": -0.0064347474835813046}
+{"call": 8861, "smiles": "Cc1ccc(Cl)cc1NC(=O)C1CCC(c2ccccc2)CC1", "score": -0.9451601505279541, "best_so_far": -0.0064347474835813046}
+{"call": 8862, "smiles": "Nc1ccc(NC(=O)C2CCC(c3ccccc3)CC2)c(F)c1", "score": -0.964631974697113, "best_so_far": -0.0064347474835813046}
+{"call": 8863, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9448306560516357, "best_so_far": -0.0064347474835813046}
+{"call": 8864, "smiles": "Cc1ccc(NC2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1312841176986694, "best_so_far": -0.0064347474835813046}
+{"call": 8865, "smiles": "O=C(c1ccc(O)cc1)N1CCC(Nc2ccccc2F)CC1", "score": -1.0763447284698486, "best_so_far": -0.0064347474835813046}
+{"call": 8866, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9704722762107849, "best_so_far": -0.0064347474835813046}
+{"call": 8867, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(C)nc3)sc2c1", "score": -0.9596920609474182, "best_so_far": -0.0064347474835813046}
+{"call": 8868, "smiles": "O=C(N[C@@H]1CC[C@](O)(c2ccc(Cl)cc2)C1)c1ccon1", "score": -1.3847270011901855, "best_so_far": -0.0064347474835813046}
+{"call": 8869, "smiles": "Cc1cc(NC(=O)c2cccs2)n(-c2ccc(Cl)cc2)n1", "score": -0.9456748962402344, "best_so_far": -0.0064347474835813046}
+{"call": 8870, "smiles": "Cc1cc(NC(=O)c2ccco2)n(-c2ccc(F)cc2)n1", "score": -1.138930320739746, "best_so_far": -0.0064347474835813046}
+{"call": 8871, "smiles": "Nc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0622775554656982, "best_so_far": -0.0064347474835813046}
+{"call": 8872, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9644216895103455, "best_so_far": -0.0064347474835813046}
+{"call": 8873, "smiles": "Cc1cccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)c1", "score": -1.038737177848816, "best_so_far": -0.0064347474835813046}
+{"call": 8874, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9235463738441467, "best_so_far": -0.0064347474835813046}
+{"call": 8875, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.727465808391571, "best_so_far": -0.0064347474835813046}
+{"call": 8876, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)o1", "score": -1.0406725406646729, "best_so_far": -0.0064347474835813046}
+{"call": 8877, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.0724364519119263, "best_so_far": -0.0064347474835813046}
+{"call": 8878, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.763046383857727, "best_so_far": -0.0064347474835813046}
+{"call": 8879, "smiles": "Cc1ccc(C(=O)NC2CCC(N3CCOC3=O)CC2)cc1", "score": -1.213823914527893, "best_so_far": -0.0064347474835813046}
+{"call": 8880, "smiles": "O=C(NC1CCC(N2CCOC2=O)CC1)c1ccc(O)cc1", "score": -1.2670719623565674, "best_so_far": -0.0064347474835813046}
+{"call": 8881, "smiles": "Cc1ccc(C(=O)NC2CCC(N3CCOC3=O)CC2)cc1", "score": -1.2385954856872559, "best_so_far": -0.0064347474835813046}
+{"call": 8882, "smiles": "Nc1ccc(C(=O)NC2CCC(N3CCCC3=O)CC2)cc1", "score": -1.0852586030960083, "best_so_far": -0.0064347474835813046}
+{"call": 8883, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)s1", "score": -0.7682896256446838, "best_so_far": -0.0064347474835813046}
+{"call": 8884, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "score": -0.6692907214164734, "best_so_far": -0.0064347474835813046}
+{"call": 8885, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.7915228009223938, "best_so_far": -0.0064347474835813046}
+{"call": 8886, "smiles": "Cc1ccc([C@@H]2CCCN2C(=O)Nc2cnn(C)c2)cc1", "score": -1.2833317518234253, "best_so_far": -0.0064347474835813046}
+{"call": 8887, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.058992624282837, "best_so_far": -0.0064347474835813046}
+{"call": 8888, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0138607025146484, "best_so_far": -0.0064347474835813046}
+{"call": 8889, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.9074558615684509, "best_so_far": -0.0064347474835813046}
+{"call": 8890, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9196016788482666, "best_so_far": -0.0064347474835813046}
+{"call": 8891, "smiles": "Cc1nccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7386890053749084, "best_so_far": -0.0064347474835813046}
+{"call": 8892, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0593578815460205, "best_so_far": -0.0064347474835813046}
+{"call": 8893, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1305396556854248, "best_so_far": -0.0064347474835813046}
+{"call": 8894, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(I)cc2)CC1", "score": -1.2624777555465698, "best_so_far": -0.0064347474835813046}
+{"call": 8895, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCC(c2ccccc2)CC1", "score": -0.9429112076759338, "best_so_far": -0.0064347474835813046}
+{"call": 8896, "smiles": "O=C(NC1CCC(c2ccccc2)CC1)c1ccc(O)cc1F", "score": -1.0157591104507446, "best_so_far": -0.0064347474835813046}
+{"call": 8897, "smiles": "Nc1ccc(F)cc1C(=O)NC1CCC(c2ccccc2)CC1", "score": -0.9616299867630005, "best_so_far": -0.0064347474835813046}
+{"call": 8898, "smiles": "Cc1ccc(F)c(C(=O)NC2CCC(c3ccccc3)CC2)c1", "score": -1.017659068107605, "best_so_far": -0.0064347474835813046}
+{"call": 8899, "smiles": "Cc1cc(NC(=O)c2ccc[nH]2)n(-c2ccc(F)cc2)n1", "score": -1.0754584074020386, "best_so_far": -0.0064347474835813046}
+{"call": 8900, "smiles": "Cc1ccc(-n2nc(C)cc2NC(=O)c2ccco2)cc1", "score": -1.2161884307861328, "best_so_far": -0.0064347474835813046}
+{"call": 8901, "smiles": "Cc1cc(NC(=O)c2ccco2)n(-c2ccc(Cl)cc2)n1", "score": -1.069549798965454, "best_so_far": -0.0064347474835813046}
+{"call": 8902, "smiles": "Cc1cc(NC(=O)c2cccs2)n(-c2ccc(F)cc2)n1", "score": -1.0104235410690308, "best_so_far": -0.0064347474835813046}
+{"call": 8903, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9822812080383301, "best_so_far": -0.0064347474835813046}
+{"call": 8904, "smiles": "O=C(Nc1ccccc1Cl)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9950674176216125, "best_so_far": -0.0064347474835813046}
+{"call": 8905, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccc(F)cc3)C2)cc1", "score": -1.0840071439743042, "best_so_far": -0.0064347474835813046}
+{"call": 8906, "smiles": "CC(C)(O)CNC(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -1.2619904279708862, "best_so_far": -0.0064347474835813046}
+{"call": 8907, "smiles": "CCCC(=O)N1CC[NH+](Cc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9888136982917786, "best_so_far": -0.0064347474835813046}
+{"call": 8908, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.3718994855880737, "best_so_far": -0.0064347474835813046}
+{"call": 8909, "smiles": "COc1ccc(CNCCc2ccc(Br)cc2)cc1", "score": -1.5243710279464722, "best_so_far": -0.0064347474835813046}
+{"call": 8910, "smiles": "CN1CCN(C(=O)c2ccc(Cc3ccc(N)cc3)cc2)CC1", "score": -1.13486909866333, "best_so_far": -0.0064347474835813046}
+{"call": 8911, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.2701044082641602, "best_so_far": -0.0064347474835813046}
+{"call": 8912, "smiles": "CCc1ccc(NC(=O)CC(=O)N2CCC[C@H](C)[C@@H]2C)cc1", "score": -1.113730788230896, "best_so_far": -0.0064347474835813046}
+{"call": 8913, "smiles": "Cc1cc(CC(=O)NCc2cccc3ccccc23)n[nH]1", "score": -1.3581233024597168, "best_so_far": -0.0064347474835813046}
+{"call": 8914, "smiles": "Cc1ccc2cc(C(=O)N3CCCC[C@H]3c3ccc(F)cc3)ccc2c1", "score": -0.7207100987434387, "best_so_far": -0.0064347474835813046}
+{"call": 8915, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccccc2Cl)CC1", "score": -0.8389692902565002, "best_so_far": -0.0064347474835813046}
+{"call": 8916, "smiles": "C[NH+]1CCC[C@@H](C(=O)N2CCC[NH+](Cc3ccccc3)CC2)C1", "score": -1.4072479009628296, "best_so_far": -0.0064347474835813046}
+{"call": 8917, "smiles": "O=C(c1ccc(F)cc1)N1CCC[C@H](C(O)=NCc2ccccc2)C1", "score": -1.191900610923767, "best_so_far": -0.0064347474835813046}
+{"call": 8918, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.420670747756958, "best_so_far": -0.0064347474835813046}
+{"call": 8919, "smiles": "CC(C)C(C)(C)c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.3580070734024048, "best_so_far": -0.0064347474835813046}
+{"call": 8920, "smiles": "Cc1cc(C)c(OCC(=O)Nc2ccc(N)cc2)cc1C", "score": -1.1648789644241333, "best_so_far": -0.0064347474835813046}
+{"call": 8921, "smiles": "O=C(CCc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.439449667930603, "best_so_far": -0.0064347474835813046}
+{"call": 8922, "smiles": "Cc1nc2cc(CNC(=O)c3cccc(Cl)n3)ccc2o1", "score": -0.89265376329422, "best_so_far": -0.0064347474835813046}
+{"call": 8923, "smiles": "C[NH+]1CCC(NC(=O)c2ccc(-c3ccc(N)cc3)cc2)CC1", "score": -1.198718547821045, "best_so_far": -0.0064347474835813046}
+{"call": 8924, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0705567598342896, "best_so_far": -0.0064347474835813046}
+{"call": 8925, "smiles": "C[NH+]1CCC[C@H](c2ccccc2)C1", "score": -1.8188755512237549, "best_so_far": -0.0064347474835813046}
+{"call": 8926, "smiles": "O=C(Cc1ccccc1F)Nc1ccc(N2CCCCC2)cc1", "score": -1.3605844974517822, "best_so_far": -0.0064347474835813046}
+{"call": 8927, "smiles": "C[C@H](C(=O)Nc1ccc(F)cc1)[NH+]1CCC2(CCC(=O)N2)CC1", "score": -1.1134003400802612, "best_so_far": -0.0064347474835813046}
+{"call": 8928, "smiles": "C[C@@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "score": -1.3834370374679565, "best_so_far": -0.0064347474835813046}
+{"call": 8929, "smiles": "Cc1csc(N2CCC(NC(=O)c3ccc(C)s3)CC2)n1", "score": -0.8606811165809631, "best_so_far": -0.0064347474835813046}
+{"call": 8930, "smiles": "O=C(NC[C@H]1CCCCO1)c1ccc(CCCO)cc1", "score": -1.6242836713790894, "best_so_far": -0.0064347474835813046}
+{"call": 8931, "smiles": "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1", "score": -0.9121302962303162, "best_so_far": -0.0064347474835813046}
+{"call": 8932, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)c1", "score": -0.9943172335624695, "best_so_far": -0.0064347474835813046}
+{"call": 8933, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1", "score": -1.1836906671524048, "best_so_far": -0.0064347474835813046}
+{"call": 8934, "smiles": "C[C@@H]1C[NH+](Cc2ccc(C[NH+]3CCCCC3)cc2)C[C@H](C)O1", "score": -1.513193964958191, "best_so_far": -0.0064347474835813046}
+{"call": 8935, "smiles": "O=C(NCc1ccc2c(c1)CCCC2)c1ccc(F)cn1", "score": -1.0489356517791748, "best_so_far": -0.0064347474835813046}
+{"call": 8936, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.2386029958724976, "best_so_far": -0.0064347474835813046}
+{"call": 8937, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2O)CC1", "score": -1.1812527179718018, "best_so_far": -0.0064347474835813046}
+{"call": 8938, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.13695228099823, "best_so_far": -0.0064347474835813046}
+{"call": 8939, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@H]2Cc3ccccc32)CC1", "score": -0.842642605304718, "best_so_far": -0.0064347474835813046}
+{"call": 8940, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36112383008003235, "best_so_far": -0.0064347474835813046}
+{"call": 8941, "smiles": "O=C([C@H]1CCC[C@@H]1c1ccc(F)cc1)N1CCC[C@@H](C2CCOCC2)C1", "score": -0.807624340057373, "best_so_far": -0.0064347474835813046}
+{"call": 8942, "smiles": "Cc1cccc(C(=O)N2CCCC[C@@H]2CC(O)=Nc2nc(C)cs2)c1", "score": -0.7825457453727722, "best_so_far": -0.0064347474835813046}
+{"call": 8943, "smiles": "Cc1ccccc1C(=O)NC1CC[NH+](C2CCC(C)CC2)CC1", "score": -1.04703688621521, "best_so_far": -0.0064347474835813046}
+{"call": 8944, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)[C@@H]1CC=CCC1", "score": -1.1792609691619873, "best_so_far": -0.0064347474835813046}
+{"call": 8945, "smiles": "O=C(C1CCCCCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2470706701278687, "best_so_far": -0.0064347474835813046}
+{"call": 8946, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](CC2CCCCCC2)CC1", "score": -1.3320287466049194, "best_so_far": -0.0064347474835813046}
+{"call": 8947, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1", "score": -1.3126075267791748, "best_so_far": -0.0064347474835813046}
+{"call": 8948, "smiles": "C[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1O", "score": -1.3325738906860352, "best_so_far": -0.0064347474835813046}
+{"call": 8949, "smiles": "Cc1nc2ccc(C(=O)NC[C@@H]3CCC[NH+](C)C3)cc2[nH]1", "score": -0.9358353018760681, "best_so_far": -0.0064347474835813046}
+{"call": 8950, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccccc1N1CCCCC1", "score": -0.9762107729911804, "best_so_far": -0.0064347474835813046}
+{"call": 8951, "smiles": "NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1", "score": -1.1048216819763184, "best_so_far": -0.0064347474835813046}
+{"call": 8952, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(N)cc3)ccc2[nH]1", "score": -0.973913311958313, "best_so_far": -0.0064347474835813046}
+{"call": 8953, "smiles": "Cc1ccc(Cl)c(NC(=O)c2ccc(N3CCOCC3)cc2)c1", "score": -1.0300843715667725, "best_so_far": -0.0064347474835813046}
+{"call": 8954, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cn1", "score": -1.2709604501724243, "best_so_far": -0.0064347474835813046}
+{"call": 8955, "smiles": "Cc1cc(CNC(=O)c2cccc3nsnc23)ccc1F", "score": -0.8166618943214417, "best_so_far": -0.0064347474835813046}
+{"call": 8956, "smiles": "Fc1ccc(C[NH+]2Cc3ccccc3[C@@H]2c2ccc(F)c(F)c2)cc1", "score": -0.5717301964759827, "best_so_far": -0.0064347474835813046}
+{"call": 8957, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2C2CCCC2)cc1Br", "score": -1.022939682006836, "best_so_far": -0.0064347474835813046}
+{"call": 8958, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2n[nH]cc2c1", "score": -0.8709203004837036, "best_so_far": -0.0064347474835813046}
+{"call": 8959, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.4303914308547974, "best_so_far": -0.0064347474835813046}
+{"call": 8960, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2584654092788696, "best_so_far": -0.0064347474835813046}
+{"call": 8961, "smiles": "CC1CCN(c2ccc(OCc3ccc(O)cc3)cc2)CC1", "score": -1.510255217552185, "best_so_far": -0.0064347474835813046}
+{"call": 8962, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3400788307189941, "best_so_far": -0.0064347474835813046}
+{"call": 8963, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7622802257537842, "best_so_far": -0.0064347474835813046}
+{"call": 8964, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8717659115791321, "best_so_far": -0.0064347474835813046}
+{"call": 8965, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.075437307357788, "best_so_far": -0.0064347474835813046}
+{"call": 8966, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8252229690551758, "best_so_far": -0.0064347474835813046}
+{"call": 8967, "smiles": "CN1CCCc2cc(C(=O)NC[C@@H](O)c3ccccc3)ccc21", "score": -1.0714658498764038, "best_so_far": -0.0064347474835813046}
+{"call": 8968, "smiles": "C[NH+]1CCC(C(=O)NCCc2ccc3c(c2)CCC3)CC1", "score": -1.2384897470474243, "best_so_far": -0.0064347474835813046}
+{"call": 8969, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)CCCC3)cc1", "score": -1.1809818744659424, "best_so_far": -0.0064347474835813046}
+{"call": 8970, "smiles": "CC(C(=O)N1CCCc2cc(N3CCOCC3)ccc21)c1ccccc1", "score": -0.8219456076622009, "best_so_far": -0.0064347474835813046}
+{"call": 8971, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc([NH3+])cc3)CC2)cc1", "score": -1.1591269969940186, "best_so_far": -0.0064347474835813046}
+{"call": 8972, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1543006896972656, "best_so_far": -0.0064347474835813046}
+{"call": 8973, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4688458740711212, "best_so_far": -0.0064347474835813046}
+{"call": 8974, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5921611785888672, "best_so_far": -0.0064347474835813046}
+{"call": 8975, "smiles": "Cc1cc(CN2CCN(Cc3ccccc3)CC2)ccc1Br", "score": -1.3599658012390137, "best_so_far": -0.0064347474835813046}
+{"call": 8976, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1O", "score": -1.4737638235092163, "best_so_far": -0.0064347474835813046}
+{"call": 8977, "smiles": "Fc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.1488454341888428, "best_so_far": -0.0064347474835813046}
+{"call": 8978, "smiles": "Fc1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1F", "score": -0.8408687114715576, "best_so_far": -0.0064347474835813046}
+{"call": 8979, "smiles": "Nc1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1", "score": -1.083868384361267, "best_so_far": -0.0064347474835813046}
+{"call": 8980, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2cccc(F)c2)CC1", "score": -0.9417553544044495, "best_so_far": -0.0064347474835813046}
+{"call": 8981, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3C)CC2)c1", "score": -1.1553744077682495, "best_so_far": -0.0064347474835813046}
+{"call": 8982, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1", "score": -0.38632649183273315, "best_so_far": -0.0064347474835813046}
+{"call": 8983, "smiles": "CC(C)[C@@H]1CCCCN1C(=O)c1ccc(N2CCOCC2)cc1", "score": -1.0821574926376343, "best_so_far": -0.0064347474835813046}
+{"call": 8984, "smiles": "Cc1ccccc1C[C@H]1CCCCN1C(=O)c1ccc(F)nc1", "score": -0.9889509677886963, "best_so_far": -0.0064347474835813046}
+{"call": 8985, "smiles": "O=C(c1ccc(F)cc1)N1CCCC[C@@H]1Cc1cccc(F)c1", "score": -1.1030405759811401, "best_so_far": -0.0064347474835813046}
+{"call": 8986, "smiles": "Nc1ccccc1C[C@H]1CCCCN1C(=O)c1ccc(F)cc1", "score": -0.9665359258651733, "best_so_far": -0.0064347474835813046}
+{"call": 8987, "smiles": "Cc1cc(C(=O)N2CCC(=O)[C@H](C)C2)n(-c2ccc(F)cc2)n1", "score": -0.6914867162704468, "best_so_far": -0.0064347474835813046}
+{"call": 8988, "smiles": "O=C([C@@H]1CCOC2(CCOCC2)C1)N1CCC(c2ccc(F)cc2)CC1", "score": -1.2128198146820068, "best_so_far": -0.0064347474835813046}
+{"call": 8989, "smiles": "Cc1ccc2c(c1)CN(C(=O)C1CCN(c3ccc(F)cc3)CC1)CC2", "score": -0.5677379369735718, "best_so_far": -0.0064347474835813046}
+{"call": 8990, "smiles": "Cc1ccc2oc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c2c1", "score": -0.47367796301841736, "best_so_far": -0.0064347474835813046}
+{"call": 8991, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2[nH]ccc2c1", "score": -0.9703031778335571, "best_so_far": -0.0064347474835813046}
+{"call": 8992, "smiles": "Cc1cc(CNC(=O)c2ccc3ncsc3c2)ccc1O", "score": -0.9910848736763, "best_so_far": -0.0064347474835813046}
+{"call": 8993, "smiles": "C[C@H](O)CNC(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -1.0953819751739502, "best_so_far": -0.0064347474835813046}
+{"call": 8994, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2cnccc2s1", "score": -0.646666944026947, "best_so_far": -0.0064347474835813046}
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+{"call": 9115, "smiles": "O=C(NC1CCNCC1)c1ccccc1", "score": -1.765676498413086, "best_so_far": -0.0064347474835813046}
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+{"call": 9117, "smiles": "O=C(NCc1ccc(-c2nn[n-]n2)cc1)N1CC1", "score": -1.4366333484649658, "best_so_far": -0.0064347474835813046}
+{"call": 9118, "smiles": "O=CNCc1ccc(-c2nn[n-]n2)cc1", "score": -1.7468430995941162, "best_so_far": -0.0064347474835813046}
+{"call": 9119, "smiles": "Cc1nc(-c2ccc(CNC=O)cc2)no1", "score": -1.6719169616699219, "best_so_far": -0.0064347474835813046}
+{"call": 9120, "smiles": "O=CNCc1ccc(-n2cncn2)cc1", "score": -1.7490664720535278, "best_so_far": -0.0064347474835813046}
+{"call": 9121, "smiles": "O=C(NCc1ccccc1)c1ccccc1", "score": -1.7718697786331177, "best_so_far": -0.0064347474835813046}
+{"call": 9122, "smiles": "O=CNCc1ccc(-c2ccccc2)cc1", "score": -1.7517579793930054, "best_so_far": -0.0064347474835813046}
+{"call": 9123, "smiles": "O=CNCc1ccc(-c2ccccc2)cc1", "score": -1.7517579793930054, "best_so_far": -0.0064347474835813046}
+{"call": 9124, "smiles": "O=CNCc1ccccc1", "score": -2.0145390033721924, "best_so_far": -0.0064347474835813046}
+{"call": 9125, "smiles": "CNC=O", "score": -2.2790355682373047, "best_so_far": -0.0064347474835813046}
+{"call": 9126, "smiles": "CNC=O", "score": -2.2790346145629883, "best_so_far": -0.0064347474835813046}
+{"call": 9127, "smiles": "CNC(=O)c1ccccc1", "score": -1.9662727117538452, "best_so_far": -0.0064347474835813046}
+{"call": 9128, "smiles": "CNC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.6962603330612183, "best_so_far": -0.0064347474835813046}
+{"call": 9129, "smiles": "O=CNC[C@@H]1CCCNC1", "score": -1.9804235696792603, "best_so_far": -0.0064347474835813046}
+{"call": 9130, "smiles": "O=CNC[C@@H]1CCCNC1", "score": -1.9817556142807007, "best_so_far": -0.0064347474835813046}
+{"call": 9131, "smiles": "O=CNC[C@@H]1CCCNC1", "score": -1.9808377027511597, "best_so_far": -0.0064347474835813046}
+{"call": 9132, "smiles": "O=CNC[C@@H]1CCCNC1", "score": -2.02275013923645, "best_so_far": -0.0064347474835813046}
+{"call": 9133, "smiles": "CCOc1ccc(C[NH+]2CCNCC2)cc1", "score": -1.745977520942688, "best_so_far": -0.0064347474835813046}
+{"call": 9134, "smiles": "CC1COc2ccc(cc2)C[NH+]2CCN(CC2)C1=O", "score": -1.01797354221344, "best_so_far": -0.0064347474835813046}
+{"call": 9135, "smiles": "Oc1ccc(C[NH+]2CCNCC2)cc1", "score": -1.7994152307510376, "best_so_far": -0.0064347474835813046}
+{"call": 9136, "smiles": "NC(=O)CCOc1ccc(C[NH+]2CCNCC2)cc1", "score": -1.6424216032028198, "best_so_far": -0.0064347474835813046}
+{"call": 9137, "smiles": "NC(=O)c1ccc(-c2ccccc2Cc2ccccc2)cc1", "score": -1.325952410697937, "best_so_far": -0.0064347474835813046}
+{"call": 9138, "smiles": "O=CNc1ccccc1", "score": -2.047833204269409, "best_so_far": -0.0064347474835813046}
+{"call": 9139, "smiles": "NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.7239192724227905, "best_so_far": -0.0064347474835813046}
+{"call": 9140, "smiles": "O=CNc1ccccc1", "score": -2.0478336811065674, "best_so_far": -0.0064347474835813046}
+{"call": 9141, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3843854665756226, "best_so_far": -0.0064347474835813046}
+{"call": 9142, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9606651663780212, "best_so_far": -0.0064347474835813046}
+{"call": 9143, "smiles": "CC(C)(O)C(=O)NCC1CCN(C2CCCCCC2)CC1", "score": -1.5356767177581787, "best_so_far": -0.0064347474835813046}
+{"call": 9144, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0728306770324707, "best_so_far": -0.0064347474835813046}
+{"call": 9145, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1cccc(Cl)c1", "score": -1.2262167930603027, "best_so_far": -0.0064347474835813046}
+{"call": 9146, "smiles": "O=C(Nc1ncccc1F)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.8580396175384521, "best_so_far": -0.0064347474835813046}
+{"call": 9147, "smiles": "O=C([O-])N1CC[NH+](Cc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.2468605041503906, "best_so_far": -0.0064347474835813046}
+{"call": 9148, "smiles": "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)cc1", "score": -1.0815472602844238, "best_so_far": -0.0064347474835813046}
+{"call": 9149, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -1.03397798538208, "best_so_far": -0.0064347474835813046}
+{"call": 9150, "smiles": "O=C(NC1CC(c2cccc(F)c2)C1)c1ccc(F)cc1", "score": -1.1063684225082397, "best_so_far": -0.0064347474835813046}
+{"call": 9151, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCCC(c3ccc(C)cc3)C2)c1", "score": -0.9445803761482239, "best_so_far": -0.0064347474835813046}
+{"call": 9152, "smiles": "O=C([C@@H]1CCCC[C@H]1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2475215196609497, "best_so_far": -0.0064347474835813046}
+{"call": 9153, "smiles": "Cc1cc(C(=O)Nc2scnc2-c2ccc(F)cc2)no1", "score": -0.9441489577293396, "best_so_far": -0.0064347474835813046}
+{"call": 9154, "smiles": "O=C(c1ccc(N2CCCC2)cc1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8574645519256592, "best_so_far": -0.0064347474835813046}
+{"call": 9155, "smiles": "Nc1ccc(NC(=O)C2(c3ccccc3)CCCCC2)c(F)c1", "score": -1.151442289352417, "best_so_far": -0.0064347474835813046}
+{"call": 9156, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9539437890052795, "best_so_far": -0.0064347474835813046}
+{"call": 9157, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.185243010520935, "best_so_far": -0.0064347474835813046}
+{"call": 9158, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Br)cc3)ccc2[nH]1", "score": -0.8549937009811401, "best_so_far": -0.0064347474835813046}
+{"call": 9159, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9316664338111877, "best_so_far": -0.0064347474835813046}
+{"call": 9160, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9633119702339172, "best_so_far": -0.0064347474835813046}
+{"call": 9161, "smiles": "O=C(CCOc1ccccc1)NCc1ccccc1O", "score": -1.6393316984176636, "best_so_far": -0.0064347474835813046}
+{"call": 9162, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)NCCOc1ccccc1Br", "score": -1.3565306663513184, "best_so_far": -0.0064347474835813046}
+{"call": 9163, "smiles": "Fc1ccc(OC2CCCN(Cc3ccc(Cl)cc3)C2)cc1", "score": -1.214490532875061, "best_so_far": -0.0064347474835813046}
+{"call": 9164, "smiles": "Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "score": -0.9249606728553772, "best_so_far": -0.0064347474835813046}
+{"call": 9165, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1O", "score": -1.086763620376587, "best_so_far": -0.0064347474835813046}
+{"call": 9166, "smiles": "Cc1c(F)cccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.129574179649353, "best_so_far": -0.0064347474835813046}
+{"call": 9167, "smiles": "Nc1ccc(C(=O)N2CCO[C@]3(CCO[C@@H](c4ccccc4)C3)C2)cc1", "score": -1.2704657316207886, "best_so_far": -0.0064347474835813046}
+{"call": 9168, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(O)c1", "score": -1.2442255020141602, "best_so_far": -0.0064347474835813046}
+{"call": 9169, "smiles": "O=C(NC1CCCC1)C(=O)N1CCN(c2ccccc2)CC1", "score": -1.4030691385269165, "best_so_far": -0.0064347474835813046}
+{"call": 9170, "smiles": "Cn1ccc(C(=O)N2CC[C@@H](Cc3ccc(F)cc3)C2)n1", "score": -1.1253060102462769, "best_so_far": -0.0064347474835813046}
+{"call": 9171, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.138676404953003, "best_so_far": -0.0064347474835813046}
+{"call": 9172, "smiles": "CC(C)C(=O)N1CCC[C@H](NC(=O)c2ccc(F)cc2Br)C1", "score": -0.6554101705551147, "best_so_far": -0.0064347474835813046}
+{"call": 9173, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.6816511154174805, "best_so_far": -0.0064347474835813046}
+{"call": 9174, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "score": -0.6829193234443665, "best_so_far": -0.0064347474835813046}
+{"call": 9175, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.9360610842704773, "best_so_far": -0.0064347474835813046}
+{"call": 9176, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9765479564666748, "best_so_far": -0.0064347474835813046}
+{"call": 9177, "smiles": "O=C(NCc1nc2ccccc2o1)c1ccc(Cl)c(F)c1", "score": -0.9030075669288635, "best_so_far": -0.0064347474835813046}
+{"call": 9178, "smiles": "Cc1cc(C(=O)NC2CCN(c3ccccc3C)CC2)c(C)o1", "score": -0.970820963382721, "best_so_far": -0.0064347474835813046}
+{"call": 9179, "smiles": "Cc1cc(CNC(=O)c2cccc3c2CCC3)ccc1Cl", "score": -0.8649308681488037, "best_so_far": -0.0064347474835813046}
+{"call": 9180, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)C1CCC([NH+]2CCOCC2)CC1", "score": -0.8209802508354187, "best_so_far": -0.0064347474835813046}
+{"call": 9181, "smiles": "O=C(c1ccc(N2CCCC2)cc1)N1CCC(C(O)=NC2CC2)CC1", "score": -0.9054223895072937, "best_so_far": -0.0064347474835813046}
+{"call": 9182, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.9210243821144104, "best_so_far": -0.0064347474835813046}
+{"call": 9183, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(N4CCCC4)cc3)CC2)cc1", "score": -1.355297565460205, "best_so_far": -0.0064347474835813046}
+{"call": 9184, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(N4CCCC4)nc3)CC2)[nH+]c1", "score": -1.2356834411621094, "best_so_far": -0.0064347474835813046}
+{"call": 9185, "smiles": "CCc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cc1", "score": -1.2486974000930786, "best_so_far": -0.0064347474835813046}
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+{"call": 9187, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2815601825714111, "best_so_far": -0.0064347474835813046}
+{"call": 9188, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0340847969055176, "best_so_far": -0.0064347474835813046}
+{"call": 9189, "smiles": "C[C@H]1C[C@@H](NC(=O)c2ccccc2)CCN1c1ccc(Cl)cc1", "score": -0.9876501560211182, "best_so_far": -0.0064347474835813046}
+{"call": 9190, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@@H]2c2ccccc2)c(Cl)c1", "score": -1.0750765800476074, "best_so_far": -0.0064347474835813046}
+{"call": 9191, "smiles": "Cc1cc(NCc2ccc(-c3ccccc3)cc2)ccc1F", "score": -1.2502317428588867, "best_so_far": -0.0064347474835813046}
+{"call": 9192, "smiles": "Nc1ccc(NC(=O)C(=O)Nc2cccc(Br)c2)cn1", "score": -1.2139986753463745, "best_so_far": -0.0064347474835813046}
+{"call": 9193, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9539477229118347, "best_so_far": -0.0064347474835813046}
+{"call": 9194, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9764820337295532, "best_so_far": -0.0064347474835813046}
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+{"call": 9198, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9103204011917114, "best_so_far": -0.0064347474835813046}
+{"call": 9199, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0923523902893066, "best_so_far": -0.0064347474835813046}
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+{"call": 9201, "smiles": "O=C(NC1CCCCCC1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1515724658966064, "best_so_far": -0.0064347474835813046}
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+{"call": 9205, "smiles": "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(O)c2)cc1", "score": -1.102236270904541, "best_so_far": -0.0064347474835813046}
+{"call": 9206, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.11299729347229, "best_so_far": -0.0064347474835813046}
+{"call": 9207, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1210274696350098, "best_so_far": -0.0064347474835813046}
+{"call": 9208, "smiles": "Cc1ccc(NC(=O)c2ccc(C(=O)[O-])cc2)cc1F", "score": -1.1757303476333618, "best_so_far": -0.0064347474835813046}
+{"call": 9209, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.0267598628997803, "best_so_far": -0.0064347474835813046}
+{"call": 9210, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1694167852401733, "best_so_far": -0.0064347474835813046}
+{"call": 9211, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(C)cc2)cc1", "score": -1.5276122093200684, "best_so_far": -0.0064347474835813046}
+{"call": 9212, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8272160887718201, "best_so_far": -0.0064347474835813046}
+{"call": 9213, "smiles": "O=C(Nc1cccc(F)c1)C1CCN(c2ccccc2F)CC1", "score": -0.972611665725708, "best_so_far": -0.0064347474835813046}
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+{"call": 9216, "smiles": "Nc1c(F)cccc1NC(=O)N1CCC([NH+]2CCOCC2)CC1", "score": -0.9715592861175537, "best_so_far": -0.0064347474835813046}
+{"call": 9217, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(F)cc3[nH]2)nc1", "score": -0.8031663298606873, "best_so_far": -0.0064347474835813046}
+{"call": 9218, "smiles": "O=C(NCc1ccc(Cl)nc1)N1CCOC2(CCCC2)C1", "score": -1.4486653804779053, "best_so_far": -0.0064347474835813046}
+{"call": 9219, "smiles": "O=C(NCc1ccc(F)cc1)N1Cc2ccc(Br)cc2C1", "score": -0.9417613744735718, "best_so_far": -0.0064347474835813046}
+{"call": 9220, "smiles": "O=C(NCc1cccc(Br)c1)N1CCO[C@@]2(CCSC2)C1", "score": -1.4318640232086182, "best_so_far": -0.0064347474835813046}
+{"call": 9221, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(Br)cc3)oc2c1", "score": -0.9860913157463074, "best_so_far": -0.0064347474835813046}
+{"call": 9222, "smiles": "O=C(NCc1ccc(F)cc1F)[C@H]1CCS(=O)(=O)C1", "score": -1.2539094686508179, "best_so_far": -0.0064347474835813046}
+{"call": 9223, "smiles": "O=C(NC[C@@H]1CCc2cn[nH]c2C1)c1ccc(F)c(Br)c1", "score": -0.6505309343338013, "best_so_far": -0.0064347474835813046}
+{"call": 9224, "smiles": "Cc1cccc(C(=O)NCc2nc3ccc(C)cc3[nH]2)c1", "score": -1.012402057647705, "best_so_far": -0.0064347474835813046}
+{"call": 9225, "smiles": "O=C(Nc1n[nH]c2ccccc12)c1ccc(N2CCCC2)cc1", "score": -0.9935340285301208, "best_so_far": -0.0064347474835813046}
+{"call": 9226, "smiles": "O=C(c1ccc(N2CCCC2)cc1)N1CCN(C(O)=Nc2cccs2)CC1", "score": -0.8609536290168762, "best_so_far": -0.0064347474835813046}
+{"call": 9227, "smiles": "O=C(c1ccc(N2CCCC2)cc1)N1CC[C@@H](n2cccn2)C1", "score": -1.2239937782287598, "best_so_far": -0.0064347474835813046}
+{"call": 9228, "smiles": "O=C(Nc1ccc2n[nH]nc2c1)c1ccc(N2CCCC2)cc1", "score": -0.9226019978523254, "best_so_far": -0.0064347474835813046}
+{"call": 9229, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8691055774688721, "best_so_far": -0.0064347474835813046}
+{"call": 9230, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.004071593284607, "best_so_far": -0.0064347474835813046}
+{"call": 9231, "smiles": "Cc1[nH]c(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)c[nH+]1", "score": -1.006283164024353, "best_so_far": -0.0064347474835813046}
+{"call": 9232, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.0152411460876465, "best_so_far": -0.0064347474835813046}
+{"call": 9233, "smiles": "N#Cc1ccc(NC(=O)c2ccc(N3CCCC3)cc2)cc1", "score": -1.3362408876419067, "best_so_far": -0.0064347474835813046}
+{"call": 9234, "smiles": "O=C(COc1ccc(N2CCCC2)cc1)N1CCC(O)C1", "score": -1.5357118844985962, "best_so_far": -0.0064347474835813046}
+{"call": 9235, "smiles": "Cc1nn(C)cc1NC(=O)c1ccc(N2CCCC2)cc1", "score": -1.066751480102539, "best_so_far": -0.0064347474835813046}
+{"call": 9236, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(N3CCCC3)cc2)CC1", "score": -1.1118505001068115, "best_so_far": -0.0064347474835813046}
+{"call": 9237, "smiles": "O=C(NC[C@@H]1CCc2[nH]ncc2C1)c1ccc(F)c(F)c1", "score": -0.7564785480499268, "best_so_far": -0.0064347474835813046}
+{"call": 9238, "smiles": "Cc1ccc(C(=O)NC[C@H]2CCn3nccc3C2)cc1F", "score": -0.8701607584953308, "best_so_far": -0.0064347474835813046}
+{"call": 9239, "smiles": "Cc1cc(C(=O)NC[C@@H]2CCc3sccc3C2)ccc1Br", "score": -0.7567644119262695, "best_so_far": -0.0064347474835813046}
+{"call": 9240, "smiles": "O=C(NC[C@@H]1CCc2ncsc2C1)c1ccc(O)c(F)c1", "score": -0.7909210920333862, "best_so_far": -0.0064347474835813046}
+{"call": 9241, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(F)cn3)[nH]c2c1", "score": -0.834078848361969, "best_so_far": -0.0064347474835813046}
+{"call": 9242, "smiles": "O=C(NCc1nc2ccc(F)cc2o1)c1ccc(O)cc1", "score": -1.121682047843933, "best_so_far": -0.0064347474835813046}
+{"call": 9243, "smiles": "Cc1ccc2[nH]c(CNC(=O)c3ccc(F)cc3)nc2c1", "score": -0.938485324382782, "best_so_far": -0.0064347474835813046}
+{"call": 9244, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(Br)cc3[nH]2)nc1", "score": -0.833745002746582, "best_so_far": -0.0064347474835813046}
+{"call": 9245, "smiles": "O=C(N[C@H]1CCC[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.9846528768539429, "best_so_far": -0.0064347474835813046}
+{"call": 9246, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.012818694114685, "best_so_far": -0.0064347474835813046}
+{"call": 9247, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(Cl)cc1)c1ccccc1Cl", "score": -1.0011130571365356, "best_so_far": -0.0064347474835813046}
+{"call": 9248, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0122209787368774, "best_so_far": -0.0064347474835813046}
+{"call": 9249, "smiles": "O=C(c1ccc(N2CCCC2)cc1)N1CCN(C(O)=NC2CCCC2)CC1", "score": -0.8628692030906677, "best_so_far": -0.0064347474835813046}
+{"call": 9250, "smiles": "O=C(c1ccc(N2CCCC2)cc1)N1CCC(C(O)=Nc2cccs2)CC1", "score": -0.9415152668952942, "best_so_far": -0.0064347474835813046}
+{"call": 9251, "smiles": "O=C(c1ccc(N2CCCC2)cc1)N1CCN(C(O)=Nc2nccs2)CC1", "score": -0.8348500728607178, "best_so_far": -0.0064347474835813046}
+{"call": 9252, "smiles": "O=C(c1ccc(N2CCCC2)cc1)N1CCN(C(O)=Nc2nccs2)CC1", "score": -0.8544208407402039, "best_so_far": -0.0064347474835813046}
+{"call": 9253, "smiles": "O=C(NC1CCN(c2ccccc2O)CC1)c1ccc(F)cc1", "score": -1.190544843673706, "best_so_far": -0.0064347474835813046}
+{"call": 9254, "smiles": "Cc1cccc(C(=O)NC2CCN(c3ccccc3F)CC2)c1", "score": -1.0425742864608765, "best_so_far": -0.0064347474835813046}
+{"call": 9255, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)nn1", "score": -0.8799266219139099, "best_so_far": -0.0064347474835813046}
+{"call": 9256, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9597383737564087, "best_so_far": -0.0064347474835813046}
+{"call": 9257, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9007442593574524, "best_so_far": -0.0064347474835813046}
+{"call": 9258, "smiles": "Cc1ccc(N2CCC[C@H](NC(=O)c3ccccc3Cl)C2)cc1", "score": -0.9316559433937073, "best_so_far": -0.0064347474835813046}
+{"call": 9259, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8441446423530579, "best_so_far": -0.0064347474835813046}
+{"call": 9260, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0197017192840576, "best_so_far": -0.0064347474835813046}
+{"call": 9261, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)N1CCCCCC1", "score": -1.1082277297973633, "best_so_far": -0.0064347474835813046}
+{"call": 9262, "smiles": "O=C(Nc1ccccn1)C1CCN(c2ccc(F)cc2F)CC1", "score": -0.9664910435676575, "best_so_far": -0.0064347474835813046}
+{"call": 9263, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@@H]1CCCOC1", "score": -1.0615848302841187, "best_so_far": -0.0064347474835813046}
+{"call": 9264, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@H]1CCCOC1", "score": -0.9622809290885925, "best_so_far": -0.0064347474835813046}
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+{"call": 9266, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2o1", "score": -1.2256237268447876, "best_so_far": -0.0064347474835813046}
+{"call": 9267, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1ccc2[nH]ccc2c1", "score": -1.14211106300354, "best_so_far": -0.0064347474835813046}
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+{"call": 9270, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3F)CC2)cn1", "score": -1.0422526597976685, "best_so_far": -0.0064347474835813046}
+{"call": 9271, "smiles": "COC(=O)c1cccc(NC(=O)C[C@@H](O)C(C)(C)C)c1", "score": -1.5495853424072266, "best_so_far": -0.0064347474835813046}
+{"call": 9272, "smiles": "Cn1ccc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)n1", "score": -1.1579593420028687, "best_so_far": -0.0064347474835813046}
+{"call": 9273, "smiles": "CC1CN(c2ccc(CNC3CCCCC3)cn2)CC(C)O1", "score": -1.2906272411346436, "best_so_far": -0.0064347474835813046}
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+{"call": 9278, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCCC2)C1)[C@@H]1CC[NH+]2CCC[C@H]2C1", "score": -1.0322819948196411, "best_so_far": -0.0064347474835813046}
+{"call": 9279, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Cl)c1", "score": -0.9563508629798889, "best_so_far": -0.0064347474835813046}
+{"call": 9280, "smiles": "Cc1ccccc1ON1CCCCC1=O", "score": -1.7307097911834717, "best_so_far": -0.0064347474835813046}
+{"call": 9281, "smiles": "Cc1ccccc1O[C@@H]1CCCN(C(=O)c2ccc(O)cc2)C1", "score": -1.2540596723556519, "best_so_far": -0.0064347474835813046}
+{"call": 9282, "smiles": "CCCCC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1", "score": -1.5640102624893188, "best_so_far": -0.0064347474835813046}
+{"call": 9283, "smiles": "CCCCCCCCCCCCCCCCCCCOc1ccc(OCCC)cc1", "score": -1.5341647863388062, "best_so_far": -0.0064347474835813046}
+{"call": 9284, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -1.0074409246444702, "best_so_far": -0.0064347474835813046}
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+{"call": 9287, "smiles": "O=C(CSCc1ccccc1)NC1CCCCC1", "score": -1.6780526638031006, "best_so_far": -0.0064347474835813046}
+{"call": 9288, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4471111297607422, "best_so_far": -0.0064347474835813046}
+{"call": 9289, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2365741729736328, "best_so_far": -0.0064347474835813046}
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+{"call": 9295, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9666787385940552, "best_so_far": -0.0064347474835813046}
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+{"call": 9304, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9726172685623169, "best_so_far": -0.0064347474835813046}
+{"call": 9305, "smiles": "c1ccc(Cc2noc(-c3ccccc3-c3ccccc3)n2)cc1", "score": -1.2048876285552979, "best_so_far": -0.0064347474835813046}
+{"call": 9306, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "score": -0.8811104893684387, "best_so_far": -0.0064347474835813046}
+{"call": 9307, "smiles": "Cc1cccc(Cl)c1NCc1ccc(-c2ccccc2)cc1", "score": -1.0682744979858398, "best_so_far": -0.0064347474835813046}
+{"call": 9308, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.8963643312454224, "best_so_far": -0.0064347474835813046}
+{"call": 9309, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(O)cc1", "score": -1.5313453674316406, "best_so_far": -0.0064347474835813046}
+{"call": 9310, "smiles": "Cc1cc(NC2CC[NH+](Cc3ccccc3)CC2)nc(C)n1", "score": -1.0875791311264038, "best_so_far": -0.0064347474835813046}
+{"call": 9311, "smiles": "CC(C)c1nsc(N2CC[NH+](Cc3ccc(F)cc3)CC2)n1", "score": -0.8545582890510559, "best_so_far": -0.0064347474835813046}
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+{"call": 9313, "smiles": "C[NH+]1CCC[C@H](C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)C1", "score": -1.0932223796844482, "best_so_far": -0.0064347474835813046}
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+{"call": 9315, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Br", "score": -0.9391336441040039, "best_so_far": -0.0064347474835813046}
+{"call": 9316, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]([NH3+])C(C)(C)C)CC2)cc1", "score": -0.8984007239341736, "best_so_far": -0.0064347474835813046}
+{"call": 9317, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0395545959472656, "best_so_far": -0.0064347474835813046}
+{"call": 9318, "smiles": "Nc1ccc([C@H]2CCCC[C@H]2NC(=O)c2ccccc2F)cc1", "score": -1.0290261507034302, "best_so_far": -0.0064347474835813046}
+{"call": 9319, "smiles": "C[C@@H]1C[NH+](CCCNC(=O)c2ccc(Br)cc2)C[C@H](C)O1", "score": -1.3427314758300781, "best_so_far": -0.0064347474835813046}
+{"call": 9320, "smiles": "Cc1ccc(C(=O)Nc2cn(-c3ccc(F)cc3)nn2)o1", "score": -1.2183125019073486, "best_so_far": -0.0064347474835813046}
+{"call": 9321, "smiles": "COc1ccc(COC(=O)c2cc(Br)cs2)cc1", "score": -1.5428272485733032, "best_so_far": -0.0064347474835813046}
+{"call": 9322, "smiles": "Cc1nc(CC(=O)Nc2ccc(N3CCCC3=O)cc2)cs1", "score": -1.0546520948410034, "best_so_far": -0.0064347474835813046}
+{"call": 9323, "smiles": "c1cc(N2CCOCC2)ccc1CN1CCC(c2nn[n-][nH+]2)CC1", "score": -1.2804261445999146, "best_so_far": -0.0064347474835813046}
+{"call": 9324, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1621137857437134, "best_so_far": -0.0064347474835813046}
+{"call": 9325, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.1548594236373901, "best_so_far": -0.0064347474835813046}
+{"call": 9326, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39138874411582947, "best_so_far": -0.0064347474835813046}
+{"call": 9327, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8534799218177795, "best_so_far": -0.0064347474835813046}
+{"call": 9328, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.49026280641555786, "best_so_far": -0.0064347474835813046}
+{"call": 9329, "smiles": "Nc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0617073774337769, "best_so_far": -0.0064347474835813046}
+{"call": 9330, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.9740248918533325, "best_so_far": -0.0064347474835813046}
+{"call": 9331, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3440284729003906, "best_so_far": -0.0064347474835813046}
+{"call": 9332, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1388804912567139, "best_so_far": -0.0064347474835813046}
+{"call": 9333, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6006410717964172, "best_so_far": -0.0064347474835813046}
+{"call": 9334, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9393067955970764, "best_so_far": -0.0064347474835813046}
+{"call": 9335, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9351279735565186, "best_so_far": -0.0064347474835813046}
+{"call": 9336, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.40529724955558777, "best_so_far": -0.0064347474835813046}
+{"call": 9337, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7639312148094177, "best_so_far": -0.0064347474835813046}
+{"call": 9338, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.013647437095642, "best_so_far": -0.0064347474835813046}
+{"call": 9339, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9106138944625854, "best_so_far": -0.0064347474835813046}
+{"call": 9340, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1445680856704712, "best_so_far": -0.0064347474835813046}
+{"call": 9341, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", "score": -1.2714409828186035, "best_so_far": -0.0064347474835813046}
+{"call": 9342, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0038981437683105, "best_so_far": -0.0064347474835813046}
+{"call": 9343, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0458345413208008, "best_so_far": -0.0064347474835813046}
+{"call": 9344, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0579607486724854, "best_so_far": -0.0064347474835813046}
+{"call": 9345, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.09239661693573, "best_so_far": -0.0064347474835813046}
+{"call": 9346, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8174696564674377, "best_so_far": -0.0064347474835813046}
+{"call": 9347, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3F)CC2)cc1", "score": -0.7392834424972534, "best_so_far": -0.0064347474835813046}
+{"call": 9348, "smiles": "O=C(c1cc(Cl)cc(Cl)c1O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.41919657588005066, "best_so_far": -0.0064347474835813046}
+{"call": 9349, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8783982396125793, "best_so_far": -0.0064347474835813046}
+{"call": 9350, "smiles": "Cc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1", "score": -1.4782365560531616, "best_so_far": -0.0064347474835813046}
+{"call": 9351, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCc4ccccc43)CC2)cc1", "score": -0.9327512383460999, "best_so_far": -0.0064347474835813046}
+{"call": 9352, "smiles": "O=C(Cc1ccccn1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.275388240814209, "best_so_far": -0.0064347474835813046}
+{"call": 9353, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9856370687484741, "best_so_far": -0.0064347474835813046}
+{"call": 9354, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -1.034151554107666, "best_so_far": -0.0064347474835813046}
+{"call": 9355, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.048815369606018, "best_so_far": -0.0064347474835813046}
+{"call": 9356, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(I)cc2F)CC1", "score": -0.9114594459533691, "best_so_far": -0.0064347474835813046}
+{"call": 9357, "smiles": "O=C(N[C@@H]1CC12CCCCC2)c1cccc(-c2ccccc2)c1", "score": -1.3600194454193115, "best_so_far": -0.0064347474835813046}
+{"call": 9358, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1O", "score": -1.2363280057907104, "best_so_far": -0.0064347474835813046}
+{"call": 9359, "smiles": "O=C(Nc1ccc(-c2ccccc2)nc1)c1ccc(F)cc1F", "score": -0.9415040016174316, "best_so_far": -0.0064347474835813046}
+{"call": 9360, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.0740967988967896, "best_so_far": -0.0064347474835813046}
+{"call": 9361, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.744758129119873, "best_so_far": -0.0064347474835813046}
+{"call": 9362, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8217061161994934, "best_so_far": -0.0064347474835813046}
+{"call": 9363, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)cc1", "score": -0.46919533610343933, "best_so_far": -0.0064347474835813046}
+{"call": 9364, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4697878062725067, "best_so_far": -0.0064347474835813046}
+{"call": 9365, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(O)ccc4c3)CC2)cc1", "score": -0.8479024171829224, "best_so_far": -0.0064347474835813046}
+{"call": 9366, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.5929210782051086, "best_so_far": -0.0064347474835813046}
+{"call": 9367, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.48644205927848816, "best_so_far": -0.0064347474835813046}
+{"call": 9368, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5669082999229431, "best_so_far": -0.0064347474835813046}
+{"call": 9369, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3663487732410431, "best_so_far": -0.0064347474835813046}
+{"call": 9370, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4379277527332306, "best_so_far": -0.0064347474835813046}
+{"call": 9371, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(N)cc2)CC1", "score": -0.46265196800231934, "best_so_far": -0.0064347474835813046}
+{"call": 9372, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.3531959056854248, "best_so_far": -0.0064347474835813046}
+{"call": 9373, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4544318914413452, "best_so_far": -0.0064347474835813046}
+{"call": 9374, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5975567698478699, "best_so_far": -0.0064347474835813046}
+{"call": 9375, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c2ccccc2n1", "score": -0.48371270298957825, "best_so_far": -0.0064347474835813046}
+{"call": 9376, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49531424045562744, "best_so_far": -0.0064347474835813046}
+{"call": 9377, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cccc2c1", "score": -0.6232976317405701, "best_so_far": -0.0064347474835813046}
+{"call": 9378, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5197721719741821, "best_so_far": -0.0064347474835813046}
+{"call": 9379, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5902023315429688, "best_so_far": -0.0064347474835813046}
+{"call": 9380, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.469855397939682, "best_so_far": -0.0064347474835813046}
+{"call": 9381, "smiles": "Nc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5005924105644226, "best_so_far": -0.0064347474835813046}
+{"call": 9382, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4610293209552765, "best_so_far": -0.0064347474835813046}
+{"call": 9383, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6933066248893738, "best_so_far": -0.0064347474835813046}
+{"call": 9384, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)cnc4c3)CC2)cc1", "score": -0.6155387759208679, "best_so_far": -0.0064347474835813046}
+{"call": 9385, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(N)cc3)CC2)cc1C", "score": -0.8840810656547546, "best_so_far": -0.0064347474835813046}
+{"call": 9386, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.7195393443107605, "best_so_far": -0.0064347474835813046}
+{"call": 9387, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc([NH-])cc3)CC2)c(C)c1", "score": -1.0682549476623535, "best_so_far": -0.0064347474835813046}
+{"call": 9388, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.779535710811615, "best_so_far": -0.0064347474835813046}
+{"call": 9389, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6302191019058228, "best_so_far": -0.0064347474835813046}
+{"call": 9390, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5415928363800049, "best_so_far": -0.0064347474835813046}
+{"call": 9391, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(O)c(C)c3)CC2)cc1", "score": -0.7033731341362, "best_so_far": -0.0064347474835813046}
+{"call": 9392, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6060701012611389, "best_so_far": -0.0064347474835813046}
+{"call": 9393, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5303410291671753, "best_so_far": -0.0064347474835813046}
+{"call": 9394, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5931128263473511, "best_so_far": -0.0064347474835813046}
+{"call": 9395, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9552546143531799, "best_so_far": -0.0064347474835813046}
+{"call": 9396, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.41992291808128357, "best_so_far": -0.0064347474835813046}
+{"call": 9397, "smiles": "O=C(NCCCCO)[C@@H]1CC[NH+](Cc2ccccc2)C1", "score": -1.6827309131622314, "best_so_far": -0.0064347474835813046}
+{"call": 9398, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.054422378540039, "best_so_far": -0.0064347474835813046}
+{"call": 9399, "smiles": "CC(C)(O)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1", "score": -1.5983566045761108, "best_so_far": -0.0064347474835813046}
+{"call": 9400, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172502756118774, "best_so_far": -0.0064347474835813046}
+{"call": 9401, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1Cl", "score": -1.4000005722045898, "best_so_far": -0.0064347474835813046}
+{"call": 9402, "smiles": "CN1CC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "score": -1.199946641921997, "best_so_far": -0.0064347474835813046}
+{"call": 9403, "smiles": "Cc1ccc(Br)c(NC(=O)c2ccc(N3CCCCC3)cc2)c1", "score": -0.9283244609832764, "best_so_far": -0.0064347474835813046}
+{"call": 9404, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.113337516784668, "best_so_far": -0.0064347474835813046}
+{"call": 9405, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@H](C)O1", "score": -1.505179762840271, "best_so_far": -0.0064347474835813046}
+{"call": 9406, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.092347264289856, "best_so_far": -0.0064347474835813046}
+{"call": 9407, "smiles": "CN1CCN(Cc2ccc(Oc3ccc(F)cc3)cc2)CC1", "score": -1.5118309259414673, "best_so_far": -0.0064347474835813046}
+{"call": 9408, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(I)cc2)cn1", "score": -1.3771687746047974, "best_so_far": -0.0064347474835813046}
+{"call": 9409, "smiles": "Cc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)nn1", "score": -0.7076784372329712, "best_so_far": -0.0064347474835813046}
+{"call": 9410, "smiles": "O=C(NCC(F)(F)F)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.8680561780929565, "best_so_far": -0.0064347474835813046}
+{"call": 9411, "smiles": "O=C(COc1ccc(Br)cc1)Nc1nc2c(s1)CCCC2", "score": -0.9196469783782959, "best_so_far": -0.0064347474835813046}
+{"call": 9412, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4474178552627563, "best_so_far": -0.0064347474835813046}
+{"call": 9413, "smiles": "O=C(C1CCOCC1)N1CCCC(C(O)=NCc2ccc(F)cc2)C1", "score": -1.0696806907653809, "best_so_far": -0.0064347474835813046}
+{"call": 9414, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0675039291381836, "best_so_far": -0.0064347474835813046}
+{"call": 9415, "smiles": "C[NH+]1CCN(c2ccccc2NC(=O)c2ccccc2N)CC1", "score": -1.0502772331237793, "best_so_far": -0.0064347474835813046}
+{"call": 9416, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCNC2=O)cc1", "score": -1.4831043481826782, "best_so_far": -0.0064347474835813046}
+{"call": 9417, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5138906240463257, "best_so_far": -0.0064347474835813046}
+{"call": 9418, "smiles": "Cc1ccc(C(=O)N2CCO[C@]3(CCCN(c4ccccc4)C3)C2)cc1", "score": -1.236149787902832, "best_so_far": -0.0064347474835813046}
+{"call": 9419, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccccc2Cl)CC1", "score": -0.8396790027618408, "best_so_far": -0.0064347474835813046}
+{"call": 9420, "smiles": "[NH3+][C@H](CC(=O)NCc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.1791715621948242, "best_so_far": -0.0064347474835813046}
+{"call": 9421, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.3391895294189453, "best_so_far": -0.0064347474835813046}
+{"call": 9422, "smiles": "Cc1nnc(CC(=O)Nc2ccc(-c3nccs3)cc2)o1", "score": -1.2154737710952759, "best_so_far": -0.0064347474835813046}
+{"call": 9423, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0523215532302856, "best_so_far": -0.0064347474835813046}
+{"call": 9424, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)sn1", "score": -0.9413594007492065, "best_so_far": -0.0064347474835813046}
+{"call": 9425, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1", "score": -1.0292998552322388, "best_so_far": -0.0064347474835813046}
+{"call": 9426, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2o1", "score": -0.9926714897155762, "best_so_far": -0.0064347474835813046}
+{"call": 9427, "smiles": "O=C(c1cccc(F)c1)N1CCO[C@]2(CCCN(c3ccccc3)C2)C1", "score": -1.167391300201416, "best_so_far": -0.0064347474835813046}
+{"call": 9428, "smiles": "C[C@H](N=C(O)CNC(=O)c1ccccc1)c1ccc(F)cc1", "score": -1.3436466455459595, "best_so_far": -0.0064347474835813046}
+{"call": 9429, "smiles": "O=C(Nc1ccc(F)nc1)N1CCCN(c2ccccc2)CC1", "score": -1.2883260250091553, "best_so_far": -0.0064347474835813046}
+{"call": 9430, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.1766718626022339, "best_so_far": -0.0064347474835813046}
+{"call": 9431, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(F)cn3)cc2)CC1", "score": -0.9494388699531555, "best_so_far": -0.0064347474835813046}
+{"call": 9432, "smiles": "Cc1ccc(N2CCC(NC(=O)C3CCCCCC3)CC2)cc1", "score": -1.2733488082885742, "best_so_far": -0.0064347474835813046}
+{"call": 9433, "smiles": "O=C1Cc2cc(NC(=O)c3ccc4c(c3)CCCC4)ccc2N1", "score": -0.8774988651275635, "best_so_far": -0.0064347474835813046}
+{"call": 9434, "smiles": "O=C(c1ccc2occc2c1)N1CC[NH+](Cc2cccs2)CC1", "score": -1.144026279449463, "best_so_far": -0.0064347474835813046}
+{"call": 9435, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)cc1", "score": -1.311318039894104, "best_so_far": -0.0064347474835813046}
+{"call": 9436, "smiles": "O=C(NCc1ccc(Br)cc1F)[C@@H]1CCC2(CCCC2)C1", "score": -0.9405059814453125, "best_so_far": -0.0064347474835813046}
+{"call": 9437, "smiles": "O=C(N[C@@H]1CC[C@@H]2CCCC[NH+]21)c1cnn(C2CCOCC2)c1", "score": -1.0658996105194092, "best_so_far": -0.0064347474835813046}
+{"call": 9438, "smiles": "CC(C)(C)C(=O)C1CCN(C(=O)NC2CCCC2)CC1", "score": -1.265498161315918, "best_so_far": -0.0064347474835813046}
+{"call": 9439, "smiles": "C[C@H]1CCCN(C(=O)NC(=O)c2ccc(F)c(F)c2)C1", "score": -0.9211415648460388, "best_so_far": -0.0064347474835813046}
+{"call": 9440, "smiles": "CC1(C)CCC[C@H]1CNC(=O)N1CCOC2(CCCC2)C1", "score": -1.5360113382339478, "best_so_far": -0.0064347474835813046}
+{"call": 9441, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.142896056175232, "best_so_far": -0.0064347474835813046}
+{"call": 9442, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n[nH]1", "score": -1.003569483757019, "best_so_far": -0.0064347474835813046}
+{"call": 9443, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -1.0122730731964111, "best_so_far": -0.0064347474835813046}
+{"call": 9444, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2cccc(Br)c2)n[nH]1", "score": -0.8820080757141113, "best_so_far": -0.0064347474835813046}
+{"call": 9445, "smiles": "Nc1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0670381784439087, "best_so_far": -0.0064347474835813046}
+{"call": 9446, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.8994742035865784, "best_so_far": -0.0064347474835813046}
+{"call": 9447, "smiles": "CC(C)(C)C(=O)Nc1ccccc1Oc1ccc(F)cc1", "score": -1.3214763402938843, "best_so_far": -0.0064347474835813046}
+{"call": 9448, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.056518316268921, "best_so_far": -0.0064347474835813046}
+{"call": 9449, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(I)nc1", "score": -1.4288150072097778, "best_so_far": -0.0064347474835813046}
+{"call": 9450, "smiles": "O=C1CN(C(=O)Nc2ccc(C3CCCCC3)cc2)CCN1", "score": -1.3134266138076782, "best_so_far": -0.0064347474835813046}
+{"call": 9451, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.961728036403656, "best_so_far": -0.0064347474835813046}
+{"call": 9452, "smiles": "Cc1ccc(F)c(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c1", "score": -0.9585931897163391, "best_so_far": -0.0064347474835813046}
+{"call": 9453, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0787330865859985, "best_so_far": -0.0064347474835813046}
+{"call": 9454, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2)c(I)c1", "score": -0.8942112922668457, "best_so_far": -0.0064347474835813046}
+{"call": 9455, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCCN(c2ccccc2)C1", "score": -1.0269720554351807, "best_so_far": -0.0064347474835813046}
+{"call": 9456, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cn1", "score": -1.0654557943344116, "best_so_far": -0.0064347474835813046}
+{"call": 9457, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -0.9863402843475342, "best_so_far": -0.0064347474835813046}
+{"call": 9458, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCCCC1", "score": -1.0620299577713013, "best_so_far": -0.0064347474835813046}
+{"call": 9459, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0695289373397827, "best_so_far": -0.0064347474835813046}
+{"call": 9460, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -0.9775932431221008, "best_so_far": -0.0064347474835813046}
+{"call": 9461, "smiles": "O=C(c1ccc2c(c1)CCCC2)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.4484959840774536, "best_so_far": -0.0064347474835813046}
+{"call": 9462, "smiles": "CC(C)C(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCCC3)CC1", "score": -0.6885689496994019, "best_so_far": -0.0064347474835813046}
+{"call": 9463, "smiles": "Cc1ccc(O)c(N2CCN(C(=O)c3ccc4c(c3)CCCC4)CC2)c1", "score": -0.6112661361694336, "best_so_far": -0.0064347474835813046}
+{"call": 9464, "smiles": "O=C1Cc2cc(NC(=O)c3ccc4c(c3)CCCC4)ccc2N1", "score": -0.8829728960990906, "best_so_far": -0.0064347474835813046}
+{"call": 9465, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(F)c3)cc2[nH]1", "score": -0.944418728351593, "best_so_far": -0.0064347474835813046}
+{"call": 9466, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1Br", "score": -0.8098145723342896, "best_so_far": -0.0064347474835813046}
+{"call": 9467, "smiles": "O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8601590394973755, "best_so_far": -0.0064347474835813046}
+{"call": 9468, "smiles": "Cc1cccc([C@@H]2CCCC[C@@H]2NC(=O)c2ccccc2F)c1", "score": -0.9798820614814758, "best_so_far": -0.0064347474835813046}
+{"call": 9469, "smiles": "N#Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccccc2)cc1", "score": -1.3541231155395508, "best_so_far": -0.0064347474835813046}
+{"call": 9470, "smiles": "Cc1cc(O)ccc1NC(=O)N1CCCC[C@H]1c1ccccc1", "score": -1.24806547164917, "best_so_far": -0.0064347474835813046}
+{"call": 9471, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2c2ccccc2)c(I)c1", "score": -0.8703663945198059, "best_so_far": -0.0064347474835813046}
+{"call": 9472, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9745684266090393, "best_so_far": -0.0064347474835813046}
+{"call": 9473, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.8459603190422058, "best_so_far": -0.0064347474835813046}
+{"call": 9474, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccccc1O", "score": -0.9604462385177612, "best_so_far": -0.0064347474835813046}
+{"call": 9475, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(O)cc1", "score": -1.1280841827392578, "best_so_far": -0.0064347474835813046}
+{"call": 9476, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.0077775716781616, "best_so_far": -0.0064347474835813046}
+{"call": 9477, "smiles": "C[C@@H]1CN(C(=O)NC(=O)c2ccc(Br)cc2)C[C@H](C)O1", "score": -1.2255131006240845, "best_so_far": -0.0064347474835813046}
+{"call": 9478, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1", "score": -1.4321483373641968, "best_so_far": -0.0064347474835813046}
+{"call": 9479, "smiles": "C[C@@H]1CN(C(=O)NC(=O)c2ccc(I)cc2)C[C@H](C)O1", "score": -1.1619526147842407, "best_so_far": -0.0064347474835813046}
+{"call": 9480, "smiles": "CC(=O)Nc1ccc(C(=O)N2CCOC(C)(C)C2)cc1", "score": -1.5618681907653809, "best_so_far": -0.0064347474835813046}
+{"call": 9481, "smiles": "C[NH+]1CCC(NC(=O)c2cc[nH]c2-c2ccc(Cl)cc2Cl)CC1", "score": -0.5394174456596375, "best_so_far": -0.0064347474835813046}
+{"call": 9482, "smiles": "CC1CC(NC(=O)c2ccnn2-c2ccc(F)cc2Cl)C1", "score": -0.7201335430145264, "best_so_far": -0.0064347474835813046}
+{"call": 9483, "smiles": "Nc1cc(F)c(C(=O)NCc2ccc(F)cc2F)c(F)c1", "score": -0.5924085378646851, "best_so_far": -0.0064347474835813046}
+{"call": 9484, "smiles": "Nc1cc(F)ccc1C(=O)NCCc1ccc(Cl)cc1Cl", "score": -0.683014452457428, "best_so_far": -0.0064347474835813046}
+{"call": 9485, "smiles": "C[NH+]1CCC[C@H](NC(=O)c2ccc(N3CCCC3=O)cc2)C1", "score": -1.1790251731872559, "best_so_far": -0.0064347474835813046}
+{"call": 9486, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2c(o1)CCCC2", "score": -0.8364586234092712, "best_so_far": -0.0064347474835813046}
+{"call": 9487, "smiles": "O=C(N[C@H]1CC12CCCCC2)c1ccc(N2CCOCC2)cc1", "score": -1.5017253160476685, "best_so_far": -0.0064347474835813046}
+{"call": 9488, "smiles": "O=C(NC1CCCC1)c1ccc(C(=O)C(F)(F)F)cc1", "score": -1.1104440689086914, "best_so_far": -0.0064347474835813046}
+{"call": 9489, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1O", "score": -0.8714268803596497, "best_so_far": -0.0064347474835813046}
+{"call": 9490, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(C2CCCCC2)cc1", "score": -1.0060316324234009, "best_so_far": -0.0064347474835813046}
+{"call": 9491, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1cc(F)ccc1Br", "score": -0.7823194265365601, "best_so_far": -0.0064347474835813046}
+{"call": 9492, "smiles": "O=C(N[C@@H]1CCN(C2CCCCC2)C1=O)c1ccc(Cl)cc1", "score": -0.971643328666687, "best_so_far": -0.0064347474835813046}
+{"call": 9493, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCC4)CC2)c(C)c1", "score": -0.5712247490882874, "best_so_far": -0.0064347474835813046}
+{"call": 9494, "smiles": "O=C(c1ccc2c(c1)CCCC2)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.39810848236083984, "best_so_far": -0.0064347474835813046}
+{"call": 9495, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)c2ccc3c(c2)CCCC3)CC1", "score": -0.49694058299064636, "best_so_far": -0.0064347474835813046}
+{"call": 9496, "smiles": "O=C(c1ccc2c(c1)CCCC2)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.42817404866218567, "best_so_far": -0.0064347474835813046}
+{"call": 9497, "smiles": "O=C(NC1CCCCCC1)c1scnc1-c1ccc(Cl)cc1Cl", "score": -0.6371006965637207, "best_so_far": -0.0064347474835813046}
+{"call": 9498, "smiles": "O=C(NC1CC=CCC1)c1scnc1-c1ccc(Cl)cc1Cl", "score": -0.6608019471168518, "best_so_far": -0.0064347474835813046}
+{"call": 9499, "smiles": "C[NH+]1CCC(NC(=O)c2ccnn2-c2ccc(Cl)cc2Cl)CC1", "score": -0.5644644498825073, "best_so_far": -0.0064347474835813046}
+{"call": 9500, "smiles": "[NH3+][C@@H]1CCC[C@@H](NC(=O)c2ccnn2-c2ccc(F)cc2F)C1", "score": -0.651264488697052, "best_so_far": -0.0064347474835813046}
+{"call": 9501, "smiles": "O=C(NCc1ccc(F)cc1Cl)c1cc(F)c(Cl)cc1F", "score": -0.31599166989326477, "best_so_far": -0.0064347474835813046}
+{"call": 9502, "smiles": "O=CNCc1ccc(F)cc1Br", "score": -1.6761059761047363, "best_so_far": -0.0064347474835813046}
+{"call": 9503, "smiles": "O=C(NCc1ccc(F)cc1F)c1c(F)cc(Br)cc1F", "score": -0.37384626269340515, "best_so_far": -0.0064347474835813046}
+{"call": 9504, "smiles": "CC(NC(=O)c1cc(F)ccc1F)c1ccc(F)cc1F", "score": -0.6391165256500244, "best_so_far": -0.0064347474835813046}
+{"call": 9505, "smiles": "CCCC(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCCC3)CC1", "score": -0.7564879655838013, "best_so_far": -0.0064347474835813046}
+{"call": 9506, "smiles": "O=C(c1ccc2c(c1)CCCC2)N1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.2843511402606964, "best_so_far": -0.0064347474835813046}
+{"call": 9507, "smiles": "O=C(c1ccc2c(c1)CCCC2)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.40737369656562805, "best_so_far": -0.0064347474835813046}
+{"call": 9508, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)c2ccc3c(c2)CCCC3)CC1", "score": -0.49758678674697876, "best_so_far": -0.0064347474835813046}
+{"call": 9509, "smiles": "Nc1ccc(C(=O)NCCc2ccc(F)cc2F)c(F)c1", "score": -0.8278343677520752, "best_so_far": -0.0064347474835813046}
+{"call": 9510, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)cc2F)c(Cl)c1", "score": -0.8961125016212463, "best_so_far": -0.0064347474835813046}
+{"call": 9511, "smiles": "O=C(NCCc1ccc(F)cc1Cl)c1ccc(Cl)c(F)c1", "score": -0.6706215143203735, "best_so_far": -0.0064347474835813046}
+{"call": 9512, "smiles": "Nc1ccc(Cl)c(C(=O)NCCc2ccc(F)cc2F)c1", "score": -0.7527534365653992, "best_so_far": -0.0064347474835813046}
+{"call": 9513, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)c2ccc3c(c2)CCCC3)CC1", "score": -0.4869537353515625, "best_so_far": -0.0064347474835813046}
+{"call": 9514, "smiles": "CC(C)[C@H](C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCCC3)CC1", "score": -0.5602765083312988, "best_so_far": -0.0064347474835813046}
+{"call": 9515, "smiles": "O=C(c1ccc2c(c1)CCCC2)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.42278701066970825, "best_so_far": -0.0064347474835813046}
+{"call": 9516, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCC4)CC2)c(F)c1", "score": -0.4883935749530792, "best_so_far": -0.0064347474835813046}
+{"call": 9517, "smiles": "O=C(NC1CC(O)C1)c1ocnc1-c1ccc(Cl)cc1Cl", "score": -0.7912020087242126, "best_so_far": -0.0064347474835813046}
+{"call": 9518, "smiles": "CC1CC(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2Cl)C1", "score": -0.736120343208313, "best_so_far": -0.0064347474835813046}
+{"call": 9519, "smiles": "O=C(NC1CC(O)C1)c1ccnn1-c1ccc(Cl)cc1Cl", "score": -0.7563919425010681, "best_so_far": -0.0064347474835813046}
+{"call": 9520, "smiles": "O=C(NC1CC(O)C1)N1CCC[C@H]1c1ccc(Cl)cc1Cl", "score": -0.8464243412017822, "best_so_far": -0.0064347474835813046}
+{"call": 9521, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1ccc(F)cc1F", "score": -1.017872929573059, "best_so_far": -0.0064347474835813046}
+{"call": 9522, "smiles": "Cc1ccc(C(=O)Nc2ccc(C3CCCCC3)cc2)c(Cl)c1", "score": -0.9483011364936829, "best_so_far": -0.0064347474835813046}
+{"call": 9523, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1ccc(Cl)cc1Cl", "score": -0.7424330115318298, "best_so_far": -0.0064347474835813046}
+{"call": 9524, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1cc(Cl)ccc1F", "score": -0.810496985912323, "best_so_far": -0.0064347474835813046}
+{"call": 9525, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2)cc1", "score": -1.0580135583877563, "best_so_far": -0.0064347474835813046}
+{"call": 9526, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1cccc(I)c1", "score": -1.1733537912368774, "best_so_far": -0.0064347474835813046}
+{"call": 9527, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(CC(F)(F)F)CC1", "score": -1.0716867446899414, "best_so_far": -0.0064347474835813046}
+{"call": 9528, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2367781400680542, "best_so_far": -0.0064347474835813046}
+{"call": 9529, "smiles": "[NH3+]c1ccc(C(=O)Nc2cccc(N3CCNC3=O)c2)cc1", "score": -1.2140896320343018, "best_so_far": -0.0064347474835813046}
+{"call": 9530, "smiles": "O=C(Cn1cc2ccccc2n1)NCc1ccc(Br)cc1", "score": -1.1810404062271118, "best_so_far": -0.0064347474835813046}
+{"call": 9531, "smiles": "Cc1cc(Br)cc2cc(C(=O)NCC3CCOCC3)[nH]c12", "score": -0.8964598774909973, "best_so_far": -0.0064347474835813046}
+{"call": 9532, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3cccc(F)c3)CC2)cc1", "score": -1.2388041019439697, "best_so_far": -0.0064347474835813046}
+{"call": 9533, "smiles": "c1ccc(Cc2ccc3c(n2)CC[NH+](Cc2ccccc2)C3)cc1", "score": -1.1554268598556519, "best_so_far": -0.0064347474835813046}
+{"call": 9534, "smiles": "Cc1cc(F)ccc1C[NH+]1CCC(C(=O)N2CCCCC2)CC1", "score": -0.9984458684921265, "best_so_far": -0.0064347474835813046}
+{"call": 9535, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.138290286064148, "best_so_far": -0.0064347474835813046}
+{"call": 9536, "smiles": "O=C(NCc1ccccc1)c1ccc(CCCO)cc1", "score": -1.6252411603927612, "best_so_far": -0.0064347474835813046}
+{"call": 9537, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.1945093870162964, "best_so_far": -0.0064347474835813046}
+{"call": 9538, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0437726974487305, "best_so_far": -0.0064347474835813046}
+{"call": 9539, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.2097007036209106, "best_so_far": -0.0064347474835813046}
+{"call": 9540, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.1389682292938232, "best_so_far": -0.0064347474835813046}
+{"call": 9541, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.21945321559906, "best_so_far": -0.0064347474835813046}
+{"call": 9542, "smiles": "COc1ccc(C(=O)NCC(O)=Nc2ccccc2Cl)cc1", "score": -1.2427774667739868, "best_so_far": -0.0064347474835813046}
+{"call": 9543, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9741657972335815, "best_so_far": -0.0064347474835813046}
+{"call": 9544, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(I)cc1", "score": -1.1233925819396973, "best_so_far": -0.0064347474835813046}
+{"call": 9545, "smiles": "O=C(NCc1ccc(F)c(O)c1)c1cc2cnccc2o1", "score": -1.1094073057174683, "best_so_far": -0.0064347474835813046}
+{"call": 9546, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(O)cc2)cc1", "score": -1.113752007484436, "best_so_far": -0.0064347474835813046}
+{"call": 9547, "smiles": "O=C(O)Nc1ccc(OCc2ccccc2)cc1", "score": -1.70266854763031, "best_so_far": -0.0064347474835813046}
+{"call": 9548, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1cccc(F)c1", "score": -1.3787645101547241, "best_so_far": -0.0064347474835813046}
+{"call": 9549, "smiles": "Clc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.0772262811660767, "best_so_far": -0.0064347474835813046}
+{"call": 9550, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(Br)c(Cl)c2)[C@H](C)C1", "score": -0.5318280458450317, "best_so_far": -0.0064347474835813046}
+{"call": 9551, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.9097931981086731, "best_so_far": -0.0064347474835813046}
+{"call": 9552, "smiles": "Cc1ccc(CNC(=O)N2CCC3(CCOCC3)C2)cn1", "score": -1.536173701286316, "best_so_far": -0.0064347474835813046}
+{"call": 9553, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0824804306030273, "best_so_far": -0.0064347474835813046}
+{"call": 9554, "smiles": "Cc1ccc(N2CCC(NC(=O)N3CCCCCC3)CC2)cc1", "score": -1.2948486804962158, "best_so_far": -0.0064347474835813046}
+{"call": 9555, "smiles": "COc1ccc(C(=O)NCCc2ccccc2F)cc1", "score": -1.5208779573440552, "best_so_far": -0.0064347474835813046}
+{"call": 9556, "smiles": "CN1CC[NH+](Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C1", "score": -1.2768771648406982, "best_so_far": -0.0064347474835813046}
+{"call": 9557, "smiles": "Cc1ccccc1NC(=O)N1CC[C@@H]2CC[NH+](C(C)C)C[C@@H]2C1", "score": -0.9269763827323914, "best_so_far": -0.0064347474835813046}
+{"call": 9558, "smiles": "CN(C)c1ccc(NC(=O)c2ccc(F)cc2F)cc1Cl", "score": -0.7363426685333252, "best_so_far": -0.0064347474835813046}
+{"call": 9559, "smiles": "CCN1CC[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "score": -0.7525196075439453, "best_so_far": -0.0064347474835813046}
+{"call": 9560, "smiles": "CC(C)[C@@H]1CN(C(=O)NCc2ccco2)CCO1", "score": -1.6428807973861694, "best_so_far": -0.0064347474835813046}
+{"call": 9561, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)N2CCCC3(CCCC3)C2)C1", "score": -1.5232874155044556, "best_so_far": -0.0064347474835813046}
+{"call": 9562, "smiles": "O=C(NC[C@@H]1CCCCC12CCC2)c1ncnc2cccnc12", "score": -0.8263742923736572, "best_so_far": -0.0064347474835813046}
+{"call": 9563, "smiles": "Cc1ccc(C(=O)NC[C@@H]2C[C@@H]2C2CCOCC2)c(F)c1", "score": -1.0884664058685303, "best_so_far": -0.0064347474835813046}
+{"call": 9564, "smiles": "O=C(O)[C@@H]1CCCCN1C(=O)c1ccc(N2CCCC2)cc1", "score": -1.194342851638794, "best_so_far": -0.0064347474835813046}
+{"call": 9565, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -1.0423545837402344, "best_so_far": -0.0064347474835813046}
+{"call": 9566, "smiles": "Cc1ccc(F)c(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)c1", "score": -1.0075291395187378, "best_so_far": -0.0064347474835813046}
+{"call": 9567, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0058153867721558, "best_so_far": -0.0064347474835813046}
+{"call": 9568, "smiles": "Cc1csc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1", "score": -1.0375362634658813, "best_so_far": -0.0064347474835813046}
+{"call": 9569, "smiles": "O=C(NC[C@@H]1CCC2(CCCC2)O1)c1ccc(F)cc1O", "score": -1.4561352729797363, "best_so_far": -0.0064347474835813046}
+{"call": 9570, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(C[NH+]2CCOCC2)CC1", "score": -0.914486289024353, "best_so_far": -0.0064347474835813046}
+{"call": 9571, "smiles": "C[C@@H]1CCCCN1C(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9437267780303955, "best_so_far": -0.0064347474835813046}
+{"call": 9572, "smiles": "Cc1cc(O)ccc1C[NH+]1CCN(C(=O)c2ccccc2)CC1", "score": -1.2158970832824707, "best_so_far": -0.0064347474835813046}
+{"call": 9573, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(F)c2)n[nH]1", "score": -0.9698172807693481, "best_so_far": -0.0064347474835813046}
+{"call": 9574, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ncccc3C)CC2)cc1", "score": -1.1079918146133423, "best_so_far": -0.0064347474835813046}
+{"call": 9575, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0291978120803833, "best_so_far": -0.0064347474835813046}
+{"call": 9576, "smiles": "C[C@H](O)CC[NH+]1CCC(NC(=O)c2cc3ccccc3o2)CC1", "score": -1.306174397468567, "best_so_far": -0.0064347474835813046}
+{"call": 9577, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -0.9983168840408325, "best_so_far": -0.0064347474835813046}
+{"call": 9578, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0084058046340942, "best_so_far": -0.0064347474835813046}
+{"call": 9579, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1096659898757935, "best_so_far": -0.0064347474835813046}
+{"call": 9580, "smiles": "O=C(c1ccccc1)N1CCN(CCc2cccc(O)c2)CC1", "score": -1.4673999547958374, "best_so_far": -0.0064347474835813046}
+{"call": 9581, "smiles": "C[C@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0895192623138428, "best_so_far": -0.0064347474835813046}
+{"call": 9582, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "score": -1.2132190465927124, "best_so_far": -0.0064347474835813046}
+{"call": 9583, "smiles": "C[C@H]1CCCCN(C(=O)Nc2ccc(N3CCOCC3)cc2)C1", "score": -1.5023434162139893, "best_so_far": -0.0064347474835813046}
+{"call": 9584, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0863909721374512, "best_so_far": -0.0064347474835813046}
+{"call": 9585, "smiles": "Cc1ccc([C@H]2CSCCN2C(=O)NCC(F)(F)F)cc1", "score": -0.8807984590530396, "best_so_far": -0.0064347474835813046}
+{"call": 9586, "smiles": "Cc1ccc(C(=O)Nc2ccc(CC(F)(F)F)cc2)cn1", "score": -1.19484543800354, "best_so_far": -0.0064347474835813046}
+{"call": 9587, "smiles": "COc1ccc(CNC(=O)c2cc(Cl)sn2)cc1", "score": -1.359099268913269, "best_so_far": -0.0064347474835813046}
+{"call": 9588, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1563282012939453, "best_so_far": -0.0064347474835813046}
+{"call": 9589, "smiles": "Cc1cc(NC(=O)c2cc(F)ccc2Cl)ccc1N(C)C", "score": -0.7994779348373413, "best_so_far": -0.0064347474835813046}
+{"call": 9590, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(C(C)C)c(C)c1", "score": -0.7474837303161621, "best_so_far": -0.0064347474835813046}
+{"call": 9591, "smiles": "CC(C)[NH+]1CC[C@H](NC(=O)c2ccc(Br)c(F)c2)C[C@H]1C", "score": -0.5540637969970703, "best_so_far": -0.0064347474835813046}
+{"call": 9592, "smiles": "Cc1cc(Cl)ncc1C(=O)Nc1ccc(N(C)C)c(C)c1", "score": -0.7476970553398132, "best_so_far": -0.0064347474835813046}
+{"call": 9593, "smiles": "Cc1ccc(NC(=O)[C@H](C)N(C)c2ccc(Cl)cc2)cc1", "score": -1.2053638696670532, "best_so_far": -0.0064347474835813046}
+{"call": 9594, "smiles": "COc1ccc(NC(=O)[C@@H](C)[NH+]2CCC(C)CC2)cc1F", "score": -1.0638749599456787, "best_so_far": -0.0064347474835813046}
+{"call": 9595, "smiles": "CCN1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)c(F)c2)CC1", "score": -0.8760459423065186, "best_so_far": -0.0064347474835813046}
+{"call": 9596, "smiles": "COc1ccc(NC(=O)[C@@H](C)[NH+]2CCC(C)CC2)cc1F", "score": -1.0688334703445435, "best_so_far": -0.0064347474835813046}
+{"call": 9597, "smiles": "O=C(NCc1ccc([N+](=O)[O-])c(F)c1)C1CCOCC1", "score": -1.4093265533447266, "best_so_far": -0.0064347474835813046}
+{"call": 9598, "smiles": "Cc1ccc2oc(C)c(C(=O)NCC3CCOCC3)c2c1", "score": -1.2840505838394165, "best_so_far": -0.0064347474835813046}
+{"call": 9599, "smiles": "O=C1Cc2cc(CNC(=O)C3CC=CC3)ccc2N1", "score": -1.4690686464309692, "best_so_far": -0.0064347474835813046}
+{"call": 9600, "smiles": "O=C(NCC1CCOCC1)N1CC[C@H](O)C2(CCCC2)C1", "score": -1.5426195859909058, "best_so_far": -0.0064347474835813046}
+{"call": 9601, "smiles": "Cc1ccc(CCNC(=O)c2ccc(=O)n(C)c2)cc1", "score": -1.5689507722854614, "best_so_far": -0.0064347474835813046}
+{"call": 9602, "smiles": "Cc1ccc(CCNC(=O)c2cc(F)c(N)cc2F)cc1", "score": -0.8490151166915894, "best_so_far": -0.0064347474835813046}
+{"call": 9603, "smiles": "Cc1ccc(CCNC(=O)c2ccc3c(c2)CCN3)cc1", "score": -1.3831276893615723, "best_so_far": -0.0064347474835813046}
+{"call": 9604, "smiles": "Cc1ccc(CCNC(=O)N2CC[C@]3(CCOC3)C2)cc1", "score": -1.56817626953125, "best_so_far": -0.0064347474835813046}
+{"call": 9605, "smiles": "[NH3+][C@@H]1CCCN(C(=O)C2CC[NH+](Cc3ccccc3F)CC2)C1", "score": -1.103275179862976, "best_so_far": -0.0064347474835813046}
+{"call": 9606, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)c(Cl)c1", "score": -1.0145727396011353, "best_so_far": -0.0064347474835813046}
+{"call": 9607, "smiles": "O=C(C1CCC(O)CC1)N1CCC(Cc2ccccc2Cl)CC1", "score": -0.9912254810333252, "best_so_far": -0.0064347474835813046}
+{"call": 9608, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)c(N)c1", "score": -1.1037739515304565, "best_so_far": -0.0064347474835813046}
+{"call": 9609, "smiles": "CC(C)c1ccc2c(c1)CCN(C(=O)N[C@@H]1CCCC[C@@H]1O)C2", "score": -0.8412870168685913, "best_so_far": -0.0064347474835813046}
+{"call": 9610, "smiles": "C[NH+](C)C1CC(NC(=O)c2cc(F)c(Cl)c(F)c2)C1", "score": -0.6940359473228455, "best_so_far": -0.0064347474835813046}
+{"call": 9611, "smiles": "CC(C)[NH+]1CC(NC(=O)c2ccc3cccc(Cl)c3c2)C1", "score": -0.8184448480606079, "best_so_far": -0.0064347474835813046}
+{"call": 9612, "smiles": "CC(C)[NH+]1CC(NC(=O)c2cnc3cc(F)ccc3c2)C1", "score": -0.7637876272201538, "best_so_far": -0.0064347474835813046}
+{"call": 9613, "smiles": "O=C(C1CC[NH+](Cc2ccc(O)cc2Cl)CC1)N1CCCCC1", "score": -0.982214093208313, "best_so_far": -0.0064347474835813046}
+{"call": 9614, "smiles": "O=C(C1CC[NH+](Cc2cc(F)ccc2Cl)CC1)N1CCCCC1", "score": -0.9404186010360718, "best_so_far": -0.0064347474835813046}
+{"call": 9615, "smiles": "O=C(C1CC[NH+](Cc2ccc(Br)cc2F)CC1)N1CCCCC1", "score": -0.7887855172157288, "best_so_far": -0.0064347474835813046}
+{"call": 9616, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2F)CC1)N1CCCCC1", "score": -0.9247318506240845, "best_so_far": -0.0064347474835813046}
+{"call": 9617, "smiles": "C[NH+]1CCCCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1c1cccc(F)c1", "score": -0.9615454077720642, "best_so_far": -0.0064347474835813046}
+{"call": 9618, "smiles": "[NH3+][C@@H]1CCCC[C@H]1C(=O)N[C@@H]1CCO[C@@H](c2cccc(F)c2)C1", "score": -1.0582307577133179, "best_so_far": -0.0064347474835813046}
+{"call": 9619, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.992950439453125, "best_so_far": -0.0064347474835813046}
+{"call": 9620, "smiles": "Cc1cccc([C@H]2OCC[C@@H]2NC(=O)N2CCCCC[C@@H]2C)c1", "score": -1.1681270599365234, "best_so_far": -0.0064347474835813046}
+{"call": 9621, "smiles": "Cc1cc(C(=O)N[C@@H]2CC[NH+](C(C)C)[C@H](C)C2)ccc1O", "score": -0.9393433332443237, "best_so_far": -0.0064347474835813046}
+{"call": 9622, "smiles": "CC(C)[NH+]1CC[C@@H](NC(=O)c2ccc(F)c(N)c2)[C@H](C)C1", "score": -0.8043121099472046, "best_so_far": -0.0064347474835813046}
+{"call": 9623, "smiles": "Cc1cc(C(C)C)ccc1NC(=O)c1ccc(Br)c(N)c1", "score": -0.6993022561073303, "best_so_far": -0.0064347474835813046}
+{"call": 9624, "smiles": "CC(C)[NH+]1CC[C@H](NC(=O)c2ccc(Br)c(F)c2)[C@H](C)C1", "score": -0.5410931706428528, "best_so_far": -0.0064347474835813046}
+{"call": 9625, "smiles": "C[NH+](C)C1CC(NC(=O)c2cc(F)c(F)c(F)c2)C1", "score": -0.6293960809707642, "best_so_far": -0.0064347474835813046}
+{"call": 9626, "smiles": "CC(C)[NH+]1CC(NC(=O)c2cc(F)c(F)c(Cl)c2)C1", "score": -0.5801543593406677, "best_so_far": -0.0064347474835813046}
+{"call": 9627, "smiles": "Cc1cc(C(=O)NC2C[NH+](C(C)C)C2)cc(Br)c1Cl", "score": -0.5801706910133362, "best_so_far": -0.0064347474835813046}
+{"call": 9628, "smiles": "CC(C)[NH+]1CC(NC(=O)c2cc(F)c(F)c(F)c2)C1", "score": -0.6279308795928955, "best_so_far": -0.0064347474835813046}
+{"call": 9629, "smiles": "Cc1ccc(O)cc1C(=O)Nc1ccc(C(C)C)c(C)c1", "score": -0.9695014357566833, "best_so_far": -0.0064347474835813046}
+{"call": 9630, "smiles": "CC(C)c1ccc(NC(=O)c2ccc(F)cc2O)cc1F", "score": -0.8376989364624023, "best_so_far": -0.0064347474835813046}
+{"call": 9631, "smiles": "CC(C)c1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)c(F)c1", "score": -0.6245620250701904, "best_so_far": -0.0064347474835813046}
+{"call": 9632, "smiles": "Cc1cc(NC(=O)c2ccc(C(C)C)cc2Cl)ccc1Br", "score": -0.6126434206962585, "best_so_far": -0.0064347474835813046}
+{"call": 9633, "smiles": "Cc1cc(NC(=O)c2ccc(S)cc2Cl)ccc1N(C)C", "score": -0.7464399933815002, "best_so_far": -0.0064347474835813046}
+{"call": 9634, "smiles": "Cc1ccc(C(=O)Nc2ccc(N(C)C)c(F)c2)c(C)c1", "score": -0.8722724914550781, "best_so_far": -0.0064347474835813046}
+{"call": 9635, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(N(C)C)c(Cl)c2)n1", "score": -0.6721632480621338, "best_so_far": -0.0064347474835813046}
+{"call": 9636, "smiles": "CN(C)c1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1F", "score": -0.5803588628768921, "best_so_far": -0.0064347474835813046}
+{"call": 9637, "smiles": "CC(C)[NH+]1CC(NC(=O)c2cnc3cc(F)ccc3c2)C1", "score": -0.7592455744743347, "best_so_far": -0.0064347474835813046}
+{"call": 9638, "smiles": "CC(C)[NH+]1CC(NC(=O)c2cc(F)c(O)c(F)c2)C1", "score": -0.8869327902793884, "best_so_far": -0.0064347474835813046}
+{"call": 9639, "smiles": "CC(C)[NH+]1CC(NC(=O)c2ccc3ccc(F)cc3n2)C1", "score": -0.7179168462753296, "best_so_far": -0.0064347474835813046}
+{"call": 9640, "smiles": "Cc1cnc2ccc(C(=O)NC3C[NH+](C(C)C)C3)cc2n1", "score": -0.7692382335662842, "best_so_far": -0.0064347474835813046}
+{"call": 9641, "smiles": "Cc1cc(F)ccc1C[NH+]1CCC(C(=O)N2CCCCC2)CC1", "score": -1.0969351530075073, "best_so_far": -0.0064347474835813046}
+{"call": 9642, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2Cl)CC1)N1CCCCC1", "score": -0.8423383235931396, "best_so_far": -0.0064347474835813046}
+{"call": 9643, "smiles": "O=C(C1CC[NH+](Cc2ccc(Br)cc2F)CC1)N1CCCCC1", "score": -0.7947747111320496, "best_so_far": -0.0064347474835813046}
+{"call": 9644, "smiles": "O=C(C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1)N1CCCCC1", "score": -0.7605295777320862, "best_so_far": -0.0064347474835813046}
+{"call": 9645, "smiles": "CN(C)c1ccc(NC(=O)c2cc(N)ccc2N)cc1F", "score": -0.7834892868995667, "best_so_far": -0.0064347474835813046}
+{"call": 9646, "smiles": "Cc1cc(NC(=O)c2ccc(I)cc2F)ccc1N(C)C", "score": -0.6673954129219055, "best_so_far": -0.0064347474835813046}
+{"call": 9647, "smiles": "Cc1ccc(C(=O)Nc2ccc(N(C)C)c(Cl)c2)c(C)c1", "score": -0.8957088589668274, "best_so_far": -0.0064347474835813046}
+{"call": 9648, "smiles": "Cc1ccc(Cl)cc1C(=O)Nc1ccc(N(C)C)c(C)c1", "score": -0.7922694683074951, "best_so_far": -0.0064347474835813046}
+{"call": 9649, "smiles": "CC(C)[NH+]1CC(NC(=O)c2ccc3ncc(Cl)cc3c2)C1", "score": -0.6828716397285461, "best_so_far": -0.0064347474835813046}
+{"call": 9650, "smiles": "CC(C)[NH+]1CC(NC(=O)c2ccc3nccc(Cl)c3c2)C1", "score": -0.7771475315093994, "best_so_far": -0.0064347474835813046}
+{"call": 9651, "smiles": "CC(C)[NH+]1CC(NC(=O)c2cc(F)c(Cl)c(F)c2)C1", "score": -0.554731547832489, "best_so_far": -0.0064347474835813046}
+{"call": 9652, "smiles": "Cc1ccc2cc(C(=O)NC3C[NH+](C(C)C)C3)ccc2n1", "score": -0.8842266201972961, "best_so_far": -0.0064347474835813046}
+{"call": 9653, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1ccc2n[nH]cc2c1", "score": -1.07295560836792, "best_so_far": -0.0064347474835813046}
+{"call": 9654, "smiles": "O=C(N[C@@H]1CCC(F)(F)C1)c1cccc(-n2cccn2)c1", "score": -1.1716419458389282, "best_so_far": -0.0064347474835813046}
+{"call": 9655, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9898637533187866, "best_so_far": -0.0064347474835813046}
+{"call": 9656, "smiles": "C[C@@H](Nc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1", "score": -1.3952016830444336, "best_so_far": -0.0064347474835813046}
+{"call": 9657, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.15396249294281, "best_so_far": -0.0064347474835813046}
+{"call": 9658, "smiles": "Clc1ccc(C[NH+]2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "score": -1.0985432863235474, "best_so_far": -0.0064347474835813046}
+{"call": 9659, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -0.9346525073051453, "best_so_far": -0.0064347474835813046}
+{"call": 9660, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(N3CCOCC3)cc2)CCCO1", "score": -1.4840706586837769, "best_so_far": -0.0064347474835813046}
+{"call": 9661, "smiles": "Cc1ccc(N)cc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.2455450296401978, "best_so_far": -0.0064347474835813046}
+{"call": 9662, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1212657690048218, "best_so_far": -0.0064347474835813046}
+{"call": 9663, "smiles": "Cc1[nH]ccc1C(=O)N1CC[NH+](CCc2ccc(Cl)cc2)CC1", "score": -0.9490055441856384, "best_so_far": -0.0064347474835813046}
+{"call": 9664, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617078900337219, "best_so_far": -0.0064347474835813046}
+{"call": 9665, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1Cl", "score": -0.9689295887947083, "best_so_far": -0.0064347474835813046}
+{"call": 9666, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -1.0336461067199707, "best_so_far": -0.0064347474835813046}
+{"call": 9667, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617155194282532, "best_so_far": -0.0064347474835813046}
+{"call": 9668, "smiles": "O=C1CCCN1C[C@@H]1CCCCN1C(=O)c1ccc(Br)cc1", "score": -0.9586721062660217, "best_so_far": -0.0064347474835813046}
+{"call": 9669, "smiles": "O=C(c1ccc(O)cc1)N1CCCC(C(O)=NCc2ccccc2)C1", "score": -1.1760998964309692, "best_so_far": -0.0064347474835813046}
+{"call": 9670, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CCN(c2ccccc2)CC1", "score": -1.0046168565750122, "best_so_far": -0.0064347474835813046}
+{"call": 9671, "smiles": "Cc1cnc(CN2CCN(CCc3cccc(Cl)c3)CC2)s1", "score": -1.1242265701293945, "best_so_far": -0.0064347474835813046}
+{"call": 9672, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.451250433921814, "best_so_far": -0.0064347474835813046}
+{"call": 9673, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.6908177137374878, "best_so_far": -0.0064347474835813046}
+{"call": 9674, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)o1", "score": -1.1607786417007446, "best_so_far": -0.0064347474835813046}
+{"call": 9675, "smiles": "O=C(Cc1nc2ccccc2[nH]1)NCc1ccc(Br)cc1", "score": -1.0933372974395752, "best_so_far": -0.0064347474835813046}
+{"call": 9676, "smiles": "Cc1ccc(C(=O)N2CCOC3(CCN(c4ccccc4)CC3)C2)cc1", "score": -1.215347409248352, "best_so_far": -0.0064347474835813046}
+{"call": 9677, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0228519439697266, "best_so_far": -0.0064347474835813046}
+{"call": 9678, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -0.9782689213752747, "best_so_far": -0.0064347474835813046}
+{"call": 9679, "smiles": "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.3472061157226562, "best_so_far": -0.0064347474835813046}
+{"call": 9680, "smiles": "CC(C)(C(=O)Nc1ccc2c(c1)CCC2)C(=O)c1ccccc1", "score": -1.09152352809906, "best_so_far": -0.0064347474835813046}
+{"call": 9681, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9761800169944763, "best_so_far": -0.0064347474835813046}
+{"call": 9682, "smiles": "O=C(Nc1ncc(-c2ccccc2)s1)c1ccc2[nH]ccc2c1", "score": -0.9607435464859009, "best_so_far": -0.0064347474835813046}
+{"call": 9683, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.4720426797866821, "best_so_far": -0.0064347474835813046}
+{"call": 9684, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.9012097716331482, "best_so_far": -0.0064347474835813046}
+{"call": 9685, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.131801962852478, "best_so_far": -0.0064347474835813046}
+{"call": 9686, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1O", "score": -0.5829947590827942, "best_so_far": -0.0064347474835813046}
+{"call": 9687, "smiles": "O=C(c1ccccc1O)N1CCN(C(=O)[C@@H]2CCCc3ccccc32)CC1", "score": -0.6453201770782471, "best_so_far": -0.0064347474835813046}
+{"call": 9688, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.7879620790481567, "best_so_far": -0.0064347474835813046}
+{"call": 9689, "smiles": "O=C(NCc1ccc(Br)cc1)Nc1ccccc1", "score": -1.574042797088623, "best_so_far": -0.0064347474835813046}
+{"call": 9690, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.1280503273010254, "best_so_far": -0.0064347474835813046}
+{"call": 9691, "smiles": "O=C1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCN1", "score": -1.4165529012680054, "best_so_far": -0.0064347474835813046}
+{"call": 9692, "smiles": "C[C@H]1CN(C(=O)c2ncccc2F)CC[NH+]1Cc1ccccc1", "score": -0.9746718406677246, "best_so_far": -0.0064347474835813046}
+{"call": 9693, "smiles": "CC1(C)C[NH+](CCNC(=O)c2ccc(Cl)cc2F)CCO1", "score": -1.1516201496124268, "best_so_far": -0.0064347474835813046}
+{"call": 9694, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.822701632976532, "best_so_far": -0.0064347474835813046}
+{"call": 9695, "smiles": "C[C@H]1CN(C(=O)c2ccc3cc(F)ccc3c2)CC[C@H]1c1ccccc1", "score": -0.6243460774421692, "best_so_far": -0.0064347474835813046}
+{"call": 9696, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8217183947563171, "best_so_far": -0.0064347474835813046}
+{"call": 9697, "smiles": "O=C(c1ccc(O)cc1F)N1CCCC[C@H]1Cc1ccccc1", "score": -1.0671862363815308, "best_so_far": -0.0064347474835813046}
+{"call": 9698, "smiles": "Cc1ccccc1C[C@H]1CCCCN1C(=O)c1ccc(N)cn1", "score": -0.9208680987358093, "best_so_far": -0.0064347474835813046}
+{"call": 9699, "smiles": "Cc1ccccc1CC(=O)N1CCCC[C@@H]1C[NH+]1CCOCC1", "score": -1.3274316787719727, "best_so_far": -0.0064347474835813046}
+{"call": 9700, "smiles": "O=C(c1ccc(F)cc1O)N1CCCC[C@H]1Cc1ccccc1", "score": -1.0749307870864868, "best_so_far": -0.0064347474835813046}
+{"call": 9701, "smiles": "Cc1nc(C(=O)Nc2ccc(-c3ccc(F)cc3)s2)cs1", "score": -0.8524040579795837, "best_so_far": -0.0064347474835813046}
+{"call": 9702, "smiles": "Cc1ccc(-c2ccc(C(=O)Nc3cnn(C)c3)o2)cc1", "score": -1.2984734773635864, "best_so_far": -0.0064347474835813046}
+{"call": 9703, "smiles": "Cc1cc(C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)on1", "score": -0.8758494257926941, "best_so_far": -0.0064347474835813046}
+{"call": 9704, "smiles": "Fc1ccc(-c2cnc(COc3ccc(Cl)cc3Cl)o2)cc1", "score": -0.8600282669067383, "best_so_far": -0.0064347474835813046}
+{"call": 9705, "smiles": "O=C(Nc1ccccc1O)[C@H]1CCCN(c2cccc(Cl)c2)C1", "score": -1.0076665878295898, "best_so_far": -0.0064347474835813046}
+{"call": 9706, "smiles": "O=C(NC1(c2ccc(Br)cc2)CCC1)c1ccc(F)cc1", "score": -1.257097840309143, "best_so_far": -0.0064347474835813046}
+{"call": 9707, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(O)cc1", "score": -1.3211148977279663, "best_so_far": -0.0064347474835813046}
+{"call": 9708, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2cccc(O)c2)cc1", "score": -1.5312219858169556, "best_so_far": -0.0064347474835813046}
+{"call": 9709, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cn1", "score": -1.1144623756408691, "best_so_far": -0.0064347474835813046}
+{"call": 9710, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9773103594779968, "best_so_far": -0.0064347474835813046}
+{"call": 9711, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8972066640853882, "best_so_far": -0.0064347474835813046}
+{"call": 9712, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)c1cc2ccccc2o1", "score": -0.9988012909889221, "best_so_far": -0.0064347474835813046}
+{"call": 9713, "smiles": "Cc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(N)cc2)C1", "score": -1.1447240114212036, "best_so_far": -0.0064347474835813046}
+{"call": 9714, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(C)c1", "score": -1.0576621294021606, "best_so_far": -0.0064347474835813046}
+{"call": 9715, "smiles": "C[NH+]1CC[C@H](NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)C1", "score": -1.0190953016281128, "best_so_far": -0.0064347474835813046}
+{"call": 9716, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](CC(C)(C)C)CC2)cn1", "score": -1.261724591255188, "best_so_far": -0.0064347474835813046}
+{"call": 9717, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7046436071395874, "best_so_far": -0.0064347474835813046}
+{"call": 9718, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.35531771183013916, "best_so_far": -0.0064347474835813046}
+{"call": 9719, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5947284698486328, "best_so_far": -0.0064347474835813046}
+{"call": 9720, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5909608006477356, "best_so_far": -0.0064347474835813046}
+{"call": 9721, "smiles": "C[C@@H]1CN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)C[C@H](C)O1", "score": -0.6521250605583191, "best_so_far": -0.0064347474835813046}
+{"call": 9722, "smiles": "C[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CCN1c1ccccc1", "score": -0.6495807766914368, "best_so_far": -0.0064347474835813046}
+{"call": 9723, "smiles": "Cc1cc(C(=O)N2CC[C@H](c3ccccc3)[C@@H](C)C2)c2ccccc2n1", "score": -0.4975185692310333, "best_so_far": -0.0064347474835813046}
+{"call": 9724, "smiles": "C[C@@H]1CN(C(=O)c2cc(Br)c(F)cc2F)CC[C@H]1c1ccccc1", "score": -0.2866688370704651, "best_so_far": -0.0064347474835813046}
+{"call": 9725, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1", "score": -1.0715546607971191, "best_so_far": -0.0064347474835813046}
+{"call": 9726, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7062957286834717, "best_so_far": -0.0064347474835813046}
+{"call": 9727, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1", "score": -1.3483213186264038, "best_so_far": -0.0064347474835813046}
+{"call": 9728, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1", "score": -1.0514533519744873, "best_so_far": -0.0064347474835813046}
+{"call": 9729, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6372411847114563, "best_so_far": -0.0064347474835813046}
+{"call": 9730, "smiles": "C[C@@H]1CC(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H](C)C2)C[C@H](C)O1", "score": -0.8359231948852539, "best_so_far": -0.0064347474835813046}
+{"call": 9731, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCCC4)CC2)cc1", "score": -0.7590913772583008, "best_so_far": -0.0064347474835813046}
+{"call": 9732, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.44877925515174866, "best_so_far": -0.0064347474835813046}
+{"call": 9733, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.823758602142334, "best_so_far": -0.0064347474835813046}
+{"call": 9734, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.467032551765442, "best_so_far": -0.0064347474835813046}
+{"call": 9735, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccn2)CC1", "score": -1.2493878602981567, "best_so_far": -0.0064347474835813046}
+{"call": 9736, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.9344418048858643, "best_so_far": -0.0064347474835813046}
+{"call": 9737, "smiles": "Cc1cc(NC(=O)c2ccc(-c3ccc(F)cc3)s2)no1", "score": -1.0642858743667603, "best_so_far": -0.0064347474835813046}
+{"call": 9738, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccc(Br)cc3)s2)n[nH]1", "score": -0.8731003999710083, "best_so_far": -0.0064347474835813046}
+{"call": 9739, "smiles": "Cn1cc(C(=O)Nc2ccc(-c3ccc(Cl)cc3)s2)cn1", "score": -0.9606366753578186, "best_so_far": -0.0064347474835813046}
+{"call": 9740, "smiles": "O=C(Nc1ccc2n[nH]nc2c1)c1ccc(-c2ccccc2)s1", "score": -0.9692986011505127, "best_so_far": -0.0064347474835813046}
+{"call": 9741, "smiles": "c1ccc(-c2cnc(C[NH+]3CCN(c4ccccc4)CC3)o2)cc1", "score": -1.385510802268982, "best_so_far": -0.0064347474835813046}
+{"call": 9742, "smiles": "Nc1cc(Cl)c(NCc2ncc(-c3ccccc3)o2)cc1Br", "score": -0.7176622152328491, "best_so_far": -0.0064347474835813046}
+{"call": 9743, "smiles": "Fc1ccc(-c2ncc(COc3ccc(F)cc3F)o2)cc1", "score": -1.0060943365097046, "best_so_far": -0.0064347474835813046}
+{"call": 9744, "smiles": "c1ccc(-c2cnc(C[NH+]3CCN(c4ccccc4)CC3)o2)cc1", "score": -1.394412636756897, "best_so_far": -0.0064347474835813046}
+{"call": 9745, "smiles": "Cc1ccc(-c2cnc(NC(=O)c3ccn(C)n3)s2)cc1", "score": -0.949253499507904, "best_so_far": -0.0064347474835813046}
+{"call": 9746, "smiles": "Cc1ccc(C(=O)Nc2ncc(-c3ccc(Br)cc3)s2)s1", "score": -0.8523016571998596, "best_so_far": -0.0064347474835813046}
+{"call": 9747, "smiles": "O=C(Nc1ncc(-c2ccccc2)s1)c1cc2ccccc2s1", "score": -0.8764834403991699, "best_so_far": -0.0064347474835813046}
+{"call": 9748, "smiles": "Cc1cc(C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)n[nH]1", "score": -0.7717660665512085, "best_so_far": -0.0064347474835813046}
+{"call": 9749, "smiles": "C[C@@H]1CN(C(=O)c2cc(F)c(F)cc2F)CC[C@@H]1c1ccccc1", "score": -0.3949126899242401, "best_so_far": -0.0064347474835813046}
+{"call": 9750, "smiles": "C[C@@H]1CN(C(=O)c2cc(F)c(F)cc2F)CC[C@@H]1c1ccccc1", "score": -0.3966362774372101, "best_so_far": -0.0064347474835813046}
+{"call": 9751, "smiles": "Cc1ccc2ccc(C(=O)N3CC[C@H](c4ccccc4)[C@H](C)C3)nc2c1", "score": -0.6529440879821777, "best_so_far": -0.0064347474835813046}
+{"call": 9752, "smiles": "C[C@@H]1CN(C(=O)c2cc(F)c(F)cc2F)CC[C@@H]1c1ccccc1", "score": -0.3881920874118805, "best_so_far": -0.0064347474835813046}
+{"call": 9753, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)cc1", "score": -0.5018928647041321, "best_so_far": -0.0064347474835813046}
+{"call": 9754, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5303350687026978, "best_so_far": -0.0064347474835813046}
+{"call": 9755, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39271506667137146, "best_so_far": -0.0064347474835813046}
+{"call": 9756, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1[O-]", "score": -0.5870937705039978, "best_so_far": -0.0064347474835813046}
+{"call": 9757, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8850648403167725, "best_so_far": -0.0064347474835813046}
+{"call": 9758, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8260080814361572, "best_so_far": -0.0064347474835813046}
+{"call": 9759, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7708405256271362, "best_so_far": -0.0064347474835813046}
+{"call": 9760, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.6795642971992493, "best_so_far": -0.0064347474835813046}
+{"call": 9761, "smiles": "C[C@H]1CN(C(=O)c2ccc3c(c2)CCCCC3)CC[C@H]1c1ccccc1", "score": -0.7287852764129639, "best_so_far": -0.0064347474835813046}
+{"call": 9762, "smiles": "Cc1ccc(C(=O)N2CC[C@H](c3ccccc3)[C@@H](C)C2)c2ncccc12", "score": -0.5082571506500244, "best_so_far": -0.0064347474835813046}
+{"call": 9763, "smiles": "Cc1cc(C(=O)N2CC[C@@H](c3ccccc3)[C@@H](C)C2)c2ccccc2n1", "score": -0.4956605136394501, "best_so_far": -0.0064347474835813046}
+{"call": 9764, "smiles": "C[C@@H]1CN(C(=O)c2ccc3cc(Br)ccc3n2)CC[C@@H]1c1ccccc1", "score": -0.41834399104118347, "best_so_far": -0.0064347474835813046}
+{"call": 9765, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.7448872923851013, "best_so_far": -0.0064347474835813046}
+{"call": 9766, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5768610239028931, "best_so_far": -0.0064347474835813046}
+{"call": 9767, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9563011527061462, "best_so_far": -0.0064347474835813046}
+{"call": 9768, "smiles": "O=C(c1ccc2nc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46898630261421204, "best_so_far": -0.0064347474835813046}
+{"call": 9769, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc2n1", "score": -0.4477353096008301, "best_so_far": -0.0064347474835813046}
+{"call": 9770, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5931209921836853, "best_so_far": -0.0064347474835813046}
+{"call": 9771, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.8977504372596741, "best_so_far": -0.0064347474835813046}
+{"call": 9772, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4614003300666809, "best_so_far": -0.0064347474835813046}
+{"call": 9773, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5124213695526123, "best_so_far": -0.0064347474835813046}
+{"call": 9774, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)c(O)c(C)c3)CC2)cc1", "score": -0.6985538005828857, "best_so_far": -0.0064347474835813046}
+{"call": 9775, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc(C)c1Br", "score": -0.4184061884880066, "best_so_far": -0.0064347474835813046}
+{"call": 9776, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc(C)c1[NH3+]", "score": -0.6909202933311462, "best_so_far": -0.0064347474835813046}
+{"call": 9777, "smiles": "Cc1cc(C(=O)N2CC[C@@H](c3ccccc3)[C@H](C)C2)c2ccccc2n1", "score": -0.49636295437812805, "best_so_far": -0.0064347474835813046}
+{"call": 9778, "smiles": "C[C@@H]1CN(C(=O)c2cc(O)c3ccccc3n2)CC[C@@H]1c1ccccc1", "score": -0.5545309782028198, "best_so_far": -0.0064347474835813046}
+{"call": 9779, "smiles": "C[C@@H]1CN(C(=O)c2ccc3c(c2)OCCCO3)CC[C@H]1c1ccccc1", "score": -0.8347298502922058, "best_so_far": -0.0064347474835813046}
+{"call": 9780, "smiles": "C[C@@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CC[C@H]1c1ccccc1", "score": -0.41150087118148804, "best_so_far": -0.0064347474835813046}
+{"call": 9781, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1418448686599731, "best_so_far": -0.0064347474835813046}
+{"call": 9782, "smiles": "O=C(c1ccncc1Br)N1CCC(Nc2ccc(F)cc2)CC1", "score": -0.8113692402839661, "best_so_far": -0.0064347474835813046}
+{"call": 9783, "smiles": "O=C(Nc1ccccc1Br)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8656619787216187, "best_so_far": -0.0064347474835813046}
+{"call": 9784, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)nc1", "score": -1.2381880283355713, "best_so_far": -0.0064347474835813046}
+{"call": 9785, "smiles": "Cc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1521892547607422, "best_so_far": -0.0064347474835813046}
+{"call": 9786, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1ccc2ncsc2c1", "score": -0.9233611822128296, "best_so_far": -0.0064347474835813046}
+{"call": 9787, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4605410397052765, "best_so_far": -0.0064347474835813046}
+{"call": 9788, "smiles": "COc1ccc(NC(=O)C2CCc3ccccc3C2=O)cc1", "score": -1.0713340044021606, "best_so_far": -0.0064347474835813046}
+{"call": 9789, "smiles": "C[C@@]1(O)CCCN(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)C1", "score": -1.5252106189727783, "best_so_far": -0.0064347474835813046}
+{"call": 9790, "smiles": "Nc1cc(CN2CC[NH+](Cc3ccccc3)CC2)ccc1O", "score": -1.4183955192565918, "best_so_far": -0.0064347474835813046}
+{"call": 9791, "smiles": "Cc1cccc(C[C@H](O)CNC(=O)c2cccc(I)c2)c1", "score": -1.3271862268447876, "best_so_far": -0.0064347474835813046}
+{"call": 9792, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.5023967027664185, "best_so_far": -0.0064347474835813046}
+{"call": 9793, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.119955062866211, "best_so_far": -0.0064347474835813046}
+{"call": 9794, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1", "score": -1.1773761510849, "best_so_far": -0.0064347474835813046}
+{"call": 9795, "smiles": "O=C(NC[C@@H](O)c1cccc(Br)c1)N1CCC2(CCC2)C1", "score": -1.3308472633361816, "best_so_far": -0.0064347474835813046}
+{"call": 9796, "smiles": "C[C@@H]1CCC[C@H](NC(=O)NCc2ccccc2)C1", "score": -1.6637372970581055, "best_so_far": -0.0064347474835813046}
+{"call": 9797, "smiles": "C[NH+]1CCN(c2cccc(NC(=O)[C@@H]3CCSc4ccccc43)c2)CC1", "score": -0.8065391182899475, "best_so_far": -0.0064347474835813046}
+{"call": 9798, "smiles": "COCc1ccc(C(=O)Nc2c(C)noc2C)o1", "score": -1.4611927270889282, "best_so_far": -0.0064347474835813046}
+{"call": 9799, "smiles": "O=C(Nc1cccc(F)c1)c1ccc(-c2ccccc2F)cc1", "score": -1.0379524230957031, "best_so_far": -0.0064347474835813046}
+{"call": 9800, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2817058563232422, "best_so_far": -0.0064347474835813046}
+{"call": 9801, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0706552267074585, "best_so_far": -0.0064347474835813046}
+{"call": 9802, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cn3)CC2)cc1", "score": -1.0845997333526611, "best_so_far": -0.0064347474835813046}
+{"call": 9803, "smiles": "O=C(NCc1ccc(I)cc1)Nc1ccccn1", "score": -1.4915783405303955, "best_so_far": -0.0064347474835813046}
+{"call": 9804, "smiles": "O=C(Nc1ccccc1Cl)N1CCOC[C@@H]1c1cccc(F)c1", "score": -0.9984919428825378, "best_so_far": -0.0064347474835813046}
+{"call": 9805, "smiles": "CCc1ccc(NCc2noc(C3CCC3)n2)cc1", "score": -1.3722821474075317, "best_so_far": -0.0064347474835813046}
+{"call": 9806, "smiles": "Cc1ccc(F)c(C(=O)NC[C@@H](O)c2ccc(Br)cc2)c1", "score": -0.9927244186401367, "best_so_far": -0.0064347474835813046}
+{"call": 9807, "smiles": "Nc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2024301290512085, "best_so_far": -0.0064347474835813046}
+{"call": 9808, "smiles": "Cc1ccc(N2CCCC(NCc3ccc(F)cc3)C2)cc1", "score": -1.3459951877593994, "best_so_far": -0.0064347474835813046}
+{"call": 9809, "smiles": "c1ccc(-c2nnc(CN3CCN(C4CCCCC4)CC3)o2)cc1", "score": -1.1821825504302979, "best_so_far": -0.0064347474835813046}
+{"call": 9810, "smiles": "Cc1cc(I)cc(C)c1NC(=O)c1ccc(C(C)C)cc1", "score": -0.6677723526954651, "best_so_far": -0.0064347474835813046}
+{"call": 9811, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -1.064764380455017, "best_so_far": -0.0064347474835813046}
+{"call": 9812, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2283079624176025, "best_so_far": -0.0064347474835813046}
+{"call": 9813, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0036754608154297, "best_so_far": -0.0064347474835813046}
+{"call": 9814, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1402382850646973, "best_so_far": -0.0064347474835813046}
+{"call": 9815, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2161369323730469, "best_so_far": -0.0064347474835813046}
+{"call": 9816, "smiles": "O=C(COc1ccccc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.3761718273162842, "best_so_far": -0.0064347474835813046}
+{"call": 9817, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2[nH]1", "score": -0.8830857872962952, "best_so_far": -0.0064347474835813046}
+{"call": 9818, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.1455931663513184, "best_so_far": -0.0064347474835813046}
+{"call": 9819, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCOc4ccccc43)cc2)CC1", "score": -1.0198744535446167, "best_so_far": -0.0064347474835813046}
+{"call": 9820, "smiles": "CC(C)N=C(O)Cc1ccc(C(=O)NC2CCCCC2)cc1", "score": -1.505637288093567, "best_so_far": -0.0064347474835813046}
+{"call": 9821, "smiles": "COc1cccc(C[NH+]2CCN(C(=O)C(C)(C)C)CC2)c1", "score": -1.390004277229309, "best_so_far": -0.0064347474835813046}
+{"call": 9822, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2cccc(Br)c2)CC1", "score": -0.8413848280906677, "best_so_far": -0.0064347474835813046}
+{"call": 9823, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1", "score": -1.038021206855774, "best_so_far": -0.0064347474835813046}
+{"call": 9824, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)c1", "score": -0.9981147646903992, "best_so_far": -0.0064347474835813046}
+{"call": 9825, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Nc2ncccc2Cl)CC1", "score": -0.7727395296096802, "best_so_far": -0.0064347474835813046}
+{"call": 9826, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.0877472162246704, "best_so_far": -0.0064347474835813046}
+{"call": 9827, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9180687069892883, "best_so_far": -0.0064347474835813046}
+{"call": 9828, "smiles": "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1ccc(F)cn1", "score": -0.9413235783576965, "best_so_far": -0.0064347474835813046}
+{"call": 9829, "smiles": "Cc1ccccc1C(=O)Nc1ccccc1N1CC[NH+](C)CC1", "score": -1.0981450080871582, "best_so_far": -0.0064347474835813046}
+{"call": 9830, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(Cl)cc2)cc1", "score": -1.3126277923583984, "best_so_far": -0.0064347474835813046}
+{"call": 9831, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccccc1", "score": -1.0716594457626343, "best_so_far": -0.0064347474835813046}
+{"call": 9832, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CC[C@H](O)C3)cc2)o1", "score": -1.4340620040893555, "best_so_far": -0.0064347474835813046}
+{"call": 9833, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)c1ccc2n[nH]nc2c1", "score": -0.8920365571975708, "best_so_far": -0.0064347474835813046}
+{"call": 9834, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -0.9296146035194397, "best_so_far": -0.0064347474835813046}
+{"call": 9835, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(F)cc3)cc2s1", "score": -0.8607161641120911, "best_so_far": -0.0064347474835813046}
+{"call": 9836, "smiles": "Cc1nc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)n[nH]1", "score": -0.8122376799583435, "best_so_far": -0.0064347474835813046}
+{"call": 9837, "smiles": "Cc1ccc(N2CCNCC2)c(OCc2ccc(Cl)cc2)c1", "score": -1.1394153833389282, "best_so_far": -0.0064347474835813046}
+{"call": 9838, "smiles": "Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(N)=O)cc1", "score": -1.0335043668746948, "best_so_far": -0.0064347474835813046}
+{"call": 9839, "smiles": "Cc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c(-c2ccc(F)cc2)c1", "score": -0.905900776386261, "best_so_far": -0.0064347474835813046}
+{"call": 9840, "smiles": "COc1ccc(CNc2cc(C)ccc2OC)cc1", "score": -1.6231439113616943, "best_so_far": -0.0064347474835813046}
+{"call": 9841, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0927120447158813, "best_so_far": -0.0064347474835813046}
+{"call": 9842, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc([NH3+])cc2)CC1", "score": -1.4039649963378906, "best_so_far": -0.0064347474835813046}
+{"call": 9843, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(I)cc1O", "score": -1.0268677473068237, "best_so_far": -0.0064347474835813046}
+{"call": 9844, "smiles": "O=C(NC1CC[NH+](C2CCCC2)CC1)c1ccc2[nH]ncc2c1", "score": -0.9457675814628601, "best_so_far": -0.0064347474835813046}
+{"call": 9845, "smiles": "O=C(Nc1ccccc1Br)c1ccc(F)cc1", "score": -1.3956680297851562, "best_so_far": -0.0064347474835813046}
+{"call": 9846, "smiles": "Cc1ccc(C(=O)Nc2ccccc2C)cc1", "score": -1.6787328720092773, "best_so_far": -0.0064347474835813046}
+{"call": 9847, "smiles": "CCCCC(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)cc2)C1", "score": -1.2560416460037231, "best_so_far": -0.0064347474835813046}
+{"call": 9848, "smiles": "Cc1ccccc1NC(=O)c1ccc(O)cc1", "score": -1.6361581087112427, "best_so_far": -0.0064347474835813046}
+{"call": 9849, "smiles": "Cn1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)no2)cn1", "score": -1.0773128271102905, "best_so_far": -0.0064347474835813046}
+{"call": 9850, "smiles": "Cc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)s1", "score": -0.7556384801864624, "best_so_far": -0.0064347474835813046}
+{"call": 9851, "smiles": "Cn1cc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cn1", "score": -1.258185625076294, "best_so_far": -0.0064347474835813046}
+{"call": 9852, "smiles": "Cc1nnc(NC(=O)c2cc(-c3ccc(F)cc3)on2)s1", "score": -0.9092113375663757, "best_so_far": -0.0064347474835813046}
+{"call": 9853, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.02077317237854, "best_so_far": -0.0064347474835813046}
+{"call": 9854, "smiles": "Cc1ncccc1C[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1", "score": -0.8578546643257141, "best_so_far": -0.0064347474835813046}
+{"call": 9855, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.0260250568389893, "best_so_far": -0.0064347474835813046}
+{"call": 9856, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.0771756172180176, "best_so_far": -0.0064347474835813046}
+{"call": 9857, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2[nH]1", "score": -0.8797754645347595, "best_so_far": -0.0064347474835813046}
+{"call": 9858, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2s1", "score": -0.798560619354248, "best_so_far": -0.0064347474835813046}
+{"call": 9859, "smiles": "Cc1ccc(C(=O)NCc2ccc3nc(C)sc3c2)cc1", "score": -0.9323101043701172, "best_so_far": -0.0064347474835813046}
+{"call": 9860, "smiles": "Cc1nc2ccc(CNC(=O)c3sc(C)nc3C)cc2[nH]1", "score": -0.6177240014076233, "best_so_far": -0.0064347474835813046}
+{"call": 9861, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "score": -0.8458895683288574, "best_so_far": -0.0064347474835813046}
+{"call": 9862, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(Br)cc2)C1", "score": -1.1885559558868408, "best_so_far": -0.0064347474835813046}
+{"call": 9863, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(C)cc2)C[C@@H]1C", "score": -1.2041707038879395, "best_so_far": -0.0064347474835813046}
+{"call": 9864, "smiles": "O=C(NCc1ccc(O)cc1)c1coc2cc(Br)ccc12", "score": -1.072117567062378, "best_so_far": -0.0064347474835813046}
+{"call": 9865, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0700303316116333, "best_so_far": -0.0064347474835813046}
+{"call": 9866, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1ccc2[nH]ccc2c1", "score": -1.2160696983337402, "best_so_far": -0.0064347474835813046}
+{"call": 9867, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1cc2cnccc2s1", "score": -0.9499949812889099, "best_so_far": -0.0064347474835813046}
+{"call": 9868, "smiles": "O=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2ncsc2c1", "score": -0.9011062383651733, "best_so_far": -0.0064347474835813046}
+{"call": 9869, "smiles": "COC(=O)c1ccc(F)cc1[C@H]1C[C@@H]1c1ccc(F)cc1", "score": -0.8817921876907349, "best_so_far": -0.0064347474835813046}
+{"call": 9870, "smiles": "NC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(F)cc1", "score": -0.9625261425971985, "best_so_far": -0.0064347474835813046}
+{"call": 9871, "smiles": "O=C(Nc1ccc(F)cc1C(=O)O)c1ccc(Br)cc1", "score": -1.0260350704193115, "best_so_far": -0.0064347474835813046}
+{"call": 9872, "smiles": "NC(=O)c1cc(F)ccc1NC(=O)c1ccc(O)cc1", "score": -1.1538375616073608, "best_so_far": -0.0064347474835813046}
+{"call": 9873, "smiles": "Cc1ccccc1N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9451733231544495, "best_so_far": -0.0064347474835813046}
+{"call": 9874, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.987500011920929, "best_so_far": -0.0064347474835813046}
+{"call": 9875, "smiles": "O=C(Nc1ccccn1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.9783751368522644, "best_so_far": -0.0064347474835813046}
+{"call": 9876, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.0450230836868286, "best_so_far": -0.0064347474835813046}
+{"call": 9877, "smiles": "Cc1nc2cc(CNC(=O)c3ccc(Cl)cn3)ccc2o1", "score": -0.9156262278556824, "best_so_far": -0.0064347474835813046}
+{"call": 9878, "smiles": "Cc1nc2cc(CNC(=O)c3ccc(Br)cc3)ccc2o1", "score": -0.9925010800361633, "best_so_far": -0.0064347474835813046}
+{"call": 9879, "smiles": "Cc1nc2ccc(CNC(=O)c3cccc(O)c3)cc2[nH]1", "score": -1.0651018619537354, "best_so_far": -0.0064347474835813046}
+{"call": 9880, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2[nH]1", "score": -0.8797668814659119, "best_so_far": -0.0064347474835813046}
+{"call": 9881, "smiles": "Cc1ccc(-c2cc(C(=O)Nc3cnn(C)c3)no2)cc1", "score": -1.21334969997406, "best_so_far": -0.0064347474835813046}
+{"call": 9882, "smiles": "Cc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)s1", "score": -0.748332142829895, "best_so_far": -0.0064347474835813046}
+{"call": 9883, "smiles": "Cc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)s1", "score": -0.748325526714325, "best_so_far": -0.0064347474835813046}
+{"call": 9884, "smiles": "C[C@H]1CC[C@H](NC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)C1", "score": -0.913479208946228, "best_so_far": -0.0064347474835813046}
+{"call": 9885, "smiles": "Cc1nc2cc(CNC(=O)c3ccc(O)cc3)ccc2o1", "score": -1.1952731609344482, "best_so_far": -0.0064347474835813046}
+{"call": 9886, "smiles": "Cc1nc2cc(CNC(=O)c3ccc(I)cc3)ccc2o1", "score": -0.9522198438644409, "best_so_far": -0.0064347474835813046}
+{"call": 9887, "smiles": "Cc1nc2cc(CNC(=O)c3ccc(Cl)cc3)ccc2o1", "score": -1.1206657886505127, "best_so_far": -0.0064347474835813046}
+{"call": 9888, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(Br)cc3)cc2[nH]1", "score": -0.9400061368942261, "best_so_far": -0.0064347474835813046}
+{"call": 9889, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Br)cc2s1", "score": -0.868383526802063, "best_so_far": -0.0064347474835813046}
+{"call": 9890, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2[nH]1", "score": -0.963923990726471, "best_so_far": -0.0064347474835813046}
+{"call": 9891, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2cc(Br)ccc2[nH]1", "score": -1.0589065551757812, "best_so_far": -0.0064347474835813046}
+{"call": 9892, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(O)oc3c2)cc1", "score": -1.283341884613037, "best_so_far": -0.0064347474835813046}
+{"call": 9893, "smiles": "O=C(c1cccc(F)c1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0258420705795288, "best_so_far": -0.0064347474835813046}
+{"call": 9894, "smiles": "Cc1cccc(C(=O)N2CC[NH+](Cc3ccccc3Br)CC2)c1", "score": -1.0159202814102173, "best_so_far": -0.0064347474835813046}
+{"call": 9895, "smiles": "Cc1cccc(C(=O)N2CC[NH+](Cc3ccccc3Br)CC2)c1", "score": -0.9837851524353027, "best_so_far": -0.0064347474835813046}
+{"call": 9896, "smiles": "O=C(c1cccc([O-])c1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.1038615703582764, "best_so_far": -0.0064347474835813046}
+{"call": 9897, "smiles": "O=C(NCc1ccc2nc(O)[nH]c2c1)c1ccc(F)cc1", "score": -1.0657761096954346, "best_so_far": -0.0064347474835813046}
+{"call": 9898, "smiles": "O=C(NCc1nc2ccc(F)cc2s1)c1ccc(O)cc1", "score": -0.8882849812507629, "best_so_far": -0.0064347474835813046}
+{"call": 9899, "smiles": "O=C(NCc1nc2ccc(Cl)cc2o1)c1ccc(Cl)cc1", "score": -0.8752160668373108, "best_so_far": -0.0064347474835813046}
+{"call": 9900, "smiles": "Cc1ccc(C(=O)NCc2nc3cc(Cl)ccc3[nH]2)cc1", "score": -0.8666515350341797, "best_so_far": -0.0064347474835813046}
+{"call": 9901, "smiles": "COC(=O)c1ccc(Cl)cc1[C@H]1C[C@H]1c1ccc(Cl)cc1", "score": -0.7073007225990295, "best_so_far": -0.0064347474835813046}
+{"call": 9902, "smiles": "COC(=O)c1cc(F)ccc1[C@@H]1C[C@H]1c1ccc(Cl)cc1", "score": -0.8205856680870056, "best_so_far": -0.0064347474835813046}
+{"call": 9903, "smiles": "COC(=O)c1cc(F)ccc1[C@H]1C[C@@H]1c1ccc(Cl)cc1", "score": -0.8163796663284302, "best_so_far": -0.0064347474835813046}
+{"call": 9904, "smiles": "COc1cc(Br)ccc1C(=O)[C@H]1C[C@H]1c1ccc(F)cc1", "score": -0.7841162085533142, "best_so_far": -0.0064347474835813046}
+{"call": 9905, "smiles": "O=C(Nc1cn[nH]c1-c1ccccc1)c1cc2cnccc2o1", "score": -1.061199426651001, "best_so_far": -0.0064347474835813046}
+{"call": 9906, "smiles": "O=C(Nc1conc1-c1ccccc1)c1cnc2n[nH]nc2c1", "score": -0.804713249206543, "best_so_far": -0.0064347474835813046}
+{"call": 9907, "smiles": "O=C(Nc1cn[nH]c1-c1ccccc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0250483751296997, "best_so_far": -0.0064347474835813046}
+{"call": 9908, "smiles": "O=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2[nH]ncc2c1", "score": -1.0935455560684204, "best_so_far": -0.0064347474835813046}
+{"call": 9909, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0791622400283813, "best_so_far": -0.0064347474835813046}
+{"call": 9910, "smiles": "O=C(CCc1ccc(Br)cc1)N[C@@H]1CCN(C(=O)[O-])C1", "score": -1.367254614830017, "best_so_far": -0.0064347474835813046}
+{"call": 9911, "smiles": "Cc1cc(C)n(-c2ccc(OCC(=O)N3CCCCC3)cc2)n1", "score": -1.2499058246612549, "best_so_far": -0.0064347474835813046}
+{"call": 9912, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.1427397727966309, "best_so_far": -0.0064347474835813046}
+{"call": 9913, "smiles": "Cc1ncsc1CC(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.866987943649292, "best_so_far": -0.0064347474835813046}
+{"call": 9914, "smiles": "COc1ccc(C(=O)NC2=CC(S(N)(=O)=O)=C2)cc1", "score": -1.614664912223816, "best_so_far": -0.0064347474835813046}
+{"call": 9915, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0915642976760864, "best_so_far": -0.0064347474835813046}
+{"call": 9916, "smiles": "COc1ccc(OC(=O)c2ccccc2S(N)(=O)=O)cc1", "score": -1.536047339439392, "best_so_far": -0.0064347474835813046}
+{"call": 9917, "smiles": "C[C@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.369963526725769, "best_so_far": -0.0064347474835813046}
+{"call": 9918, "smiles": "C[C@H]1CCC[NH+]([C@H](C)C(=O)NCCc2ccc(Br)cc2)C1", "score": -1.169856071472168, "best_so_far": -0.0064347474835813046}
+{"call": 9919, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1439799070358276, "best_so_far": -0.0064347474835813046}
+{"call": 9920, "smiles": "O=C(Cc1ccccc1)N[C@H]1CCN(c2ccccc2)C1=O", "score": -1.482536792755127, "best_so_far": -0.0064347474835813046}
+{"call": 9921, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.089085340499878, "best_so_far": -0.0064347474835813046}
+{"call": 9922, "smiles": "Oc1ccc(OC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.411368727684021, "best_so_far": -0.0064347474835813046}
+{"call": 9923, "smiles": "CC[NH+]1CCN(C(=O)c2cn(C)nc2C)[C@@H](c2ccccc2)C1", "score": -0.824913740158081, "best_so_far": -0.0064347474835813046}
+{"call": 9924, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "score": -1.0611035823822021, "best_so_far": -0.0064347474835813046}
+{"call": 9925, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -0.9804284572601318, "best_so_far": -0.0064347474835813046}
+{"call": 9926, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.9053646326065063, "best_so_far": -0.0064347474835813046}
+{"call": 9927, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cccc(Cl)c1Br", "score": -0.7668164968490601, "best_so_far": -0.0064347474835813046}
+{"call": 9928, "smiles": "CCc1ccc(NC(=O)c2ccccc2S(N)(=O)=O)cc1", "score": -1.3698862791061401, "best_so_far": -0.0064347474835813046}
+{"call": 9929, "smiles": "CN1CCCC(NC(=O)c2ccc(N3CCCC3=O)cc2)C1", "score": -1.160440444946289, "best_so_far": -0.0064347474835813046}
+{"call": 9930, "smiles": "CC1CCN(C(=O)CN2CCN(Cc3ccccc3)CC2)CC1", "score": -1.4297206401824951, "best_so_far": -0.0064347474835813046}
+{"call": 9931, "smiles": "CC(C)(C)CC(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.6015316247940063, "best_so_far": -0.0064347474835813046}
+{"call": 9932, "smiles": "COC(=O)c1ccc(NC(=O)C2CCCCC2)cc1", "score": -1.594438910484314, "best_so_far": -0.0064347474835813046}
+{"call": 9933, "smiles": "C[NH+]1CCC[C@H](CNC(=O)c2ccc3c(c2)CCCC3)C1", "score": -1.191330909729004, "best_so_far": -0.0064347474835813046}
+{"call": 9934, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2Cl)CC1", "score": -0.9427450299263, "best_so_far": -0.0064347474835813046}
+{"call": 9935, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(O)c1", "score": -1.3509225845336914, "best_so_far": -0.0064347474835813046}
+{"call": 9936, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccn2)CC1", "score": -0.8969783186912537, "best_so_far": -0.0064347474835813046}
+{"call": 9937, "smiles": "C[C@H]1CCC[C@H](CNS(=O)(=O)CCc2ccccc2)C1", "score": -1.6134599447250366, "best_so_far": -0.0064347474835813046}
+{"call": 9938, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1307355165481567, "best_so_far": -0.0064347474835813046}
+{"call": 9939, "smiles": "O=C(Nc1ccc(C2CCCC2)cc1)N1CCn2ncnc2C1", "score": -0.8953484892845154, "best_so_far": -0.0064347474835813046}
+{"call": 9940, "smiles": "CC(C)CC(=O)NCc1ccccc1N1CC[NH+](C)CC1", "score": -1.342736840248108, "best_so_far": -0.0064347474835813046}
+{"call": 9941, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.1508722305297852, "best_so_far": -0.0064347474835813046}
+{"call": 9942, "smiles": "C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)c1ccc(Cl)cc1", "score": -0.8519474267959595, "best_so_far": -0.0064347474835813046}
+{"call": 9943, "smiles": "O=C(Nc1ccc([O-])cc1O)N1CCO[C@H](c2ccccc2)C1", "score": -1.4484518766403198, "best_so_far": -0.0064347474835813046}
+{"call": 9944, "smiles": "C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)c1ccc(Cl)cc1", "score": -0.7604105472564697, "best_so_far": -0.0064347474835813046}
+{"call": 9945, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CCC3CC3)CC2)cc1O", "score": -1.2062296867370605, "best_so_far": -0.0064347474835813046}
+{"call": 9946, "smiles": "CCC(=O)N1CCN(C(=O)c2ccc(C)cc2F)[C@H](CC)C1", "score": -0.7613081336021423, "best_so_far": -0.0064347474835813046}
+{"call": 9947, "smiles": "O=C(c1ccc(Cl)nc1)N1CCN(CCc2ccccc2)CC1", "score": -1.1352131366729736, "best_so_far": -0.0064347474835813046}
+{"call": 9948, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1085731983184814, "best_so_far": -0.0064347474835813046}
+{"call": 9949, "smiles": "Cc1ccc(NCc2ccccc2)c(N2CCN(C)CC2)c1", "score": -1.2941824197769165, "best_so_far": -0.0064347474835813046}
+{"call": 9950, "smiles": "CC(C)(O)CNC(=O)c1ccn(-c2ccc(Cl)cc2Cl)n1", "score": -0.826946496963501, "best_so_far": -0.0064347474835813046}
+{"call": 9951, "smiles": "c1csc(CNCc2ccc(-n3cccn3)cc2)c1", "score": -1.5792776346206665, "best_so_far": -0.0064347474835813046}
+{"call": 9952, "smiles": "O=C(N[C@@H]1CCC(F)(F)C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9272502064704895, "best_so_far": -0.0064347474835813046}
+{"call": 9953, "smiles": "C[C@@H](Cc1ccccc1)NC(=O)N1CCC2(CCCC2)C1", "score": -1.5689802169799805, "best_so_far": -0.0064347474835813046}
+{"call": 9954, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.9130920171737671, "best_so_far": -0.0064347474835813046}
+{"call": 9955, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)N1CCC[C@H]1c1ccccc1", "score": -1.1045703887939453, "best_so_far": -0.0064347474835813046}
+{"call": 9956, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.2780672311782837, "best_so_far": -0.0064347474835813046}
+{"call": 9957, "smiles": "O=C(NCCc1ccc(F)cc1Br)NC1COC1", "score": -1.4955081939697266, "best_so_far": -0.0064347474835813046}
+{"call": 9958, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9036179780960083, "best_so_far": -0.0064347474835813046}
+{"call": 9959, "smiles": "O=C(NC1CCOCC1)N1CCN(c2cc(Cl)ccc2F)CC1", "score": -0.8880615830421448, "best_so_far": -0.0064347474835813046}
+{"call": 9960, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1cc(-c2ccc(Cl)cc2Cl)on1", "score": -0.6636052131652832, "best_so_far": -0.0064347474835813046}
+{"call": 9961, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccccc1)c1ccc(F)cc1O", "score": -1.1047037839889526, "best_so_far": -0.0064347474835813046}
+{"call": 9962, "smiles": "Cc1cccc(NC(=O)[C@H]2C[C@H](c3ccc(Cl)cc3)C2)c1", "score": -1.1134721040725708, "best_so_far": -0.0064347474835813046}
+{"call": 9963, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(O)cc2)nc1", "score": -0.9692951440811157, "best_so_far": -0.0064347474835813046}
+{"call": 9964, "smiles": "C[C@@H]1COCC[C@H]1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.0571556091308594, "best_so_far": -0.0064347474835813046}
+{"call": 9965, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1131131649017334, "best_so_far": -0.0064347474835813046}
+{"call": 9966, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1", "score": -1.1799616813659668, "best_so_far": -0.0064347474835813046}
+{"call": 9967, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.8898738622665405, "best_so_far": -0.0064347474835813046}
+{"call": 9968, "smiles": "CC(C)[C@H]([NH3+])C(=O)NC[C@@H]1CCCN(c2ccccc2)C1", "score": -1.3480331897735596, "best_so_far": -0.0064347474835813046}
+{"call": 9969, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.1872127056121826, "best_so_far": -0.0064347474835813046}
+{"call": 9970, "smiles": "C[C@H]1CN(Cc2ccc(Cl)cc2)CC[NH+]1Cc1ccccc1", "score": -1.2547893524169922, "best_so_far": -0.0064347474835813046}
+{"call": 9971, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.9218952059745789, "best_so_far": -0.0064347474835813046}
+{"call": 9972, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.1329584121704102, "best_so_far": -0.0064347474835813046}
+{"call": 9973, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2)c(Br)c1", "score": -0.927823007106781, "best_so_far": -0.0064347474835813046}
+{"call": 9974, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.965359628200531, "best_so_far": -0.0064347474835813046}
+{"call": 9975, "smiles": "O=C(NC1CCN(c2ccc(F)cc2Cl)CC1)c1ccccc1", "score": -0.9068345427513123, "best_so_far": -0.0064347474835813046}
+{"call": 9976, "smiles": "Cn1nnnc1-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1", "score": -0.45008862018585205, "best_so_far": -0.0064347474835813046}
+{"call": 9977, "smiles": "C[C@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(N)cc1", "score": -1.0689550638198853, "best_so_far": -0.0064347474835813046}
+{"call": 9978, "smiles": "O=C(N[C@H]1C[C@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1", "score": -0.7633382081985474, "best_so_far": -0.0064347474835813046}
+{"call": 9979, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.939537763595581, "best_so_far": -0.0064347474835813046}
+{"call": 9980, "smiles": "O=C(NC1(c2ccc(Cl)cc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.7967207431793213, "best_so_far": -0.0064347474835813046}
+{"call": 9981, "smiles": "CC[C@@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)c1ccsc1C", "score": -0.636577308177948, "best_so_far": -0.0064347474835813046}
+{"call": 9982, "smiles": "CC[C@@H]1CN(c2ccccc2)CCN1C(=O)c1ccc(F)cc1", "score": -1.0298506021499634, "best_so_far": -0.0064347474835813046}
+{"call": 9983, "smiles": "CC[C@@H]1CN(c2ccccc2)CCN1C(=O)c1ccc(Br)cc1", "score": -1.0061185359954834, "best_so_far": -0.0064347474835813046}
+{"call": 9984, "smiles": "CC[C@@H]1CN(c2ccccc2)CCN1C(=O)c1ccc(N)cn1", "score": -0.9426320195198059, "best_so_far": -0.0064347474835813046}
+{"call": 9985, "smiles": "O=C(Nc1ccccc1)C1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.9095324873924255, "best_so_far": -0.0064347474835813046}
+{"call": 9986, "smiles": "O=C(N[C@@H]1CCC[NH2+]C1)[C@H]1CCCN(c2ccc(F)cc2F)C1", "score": -0.7655243277549744, "best_so_far": -0.0064347474835813046}
+{"call": 9987, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9651103615760803, "best_so_far": -0.0064347474835813046}
+{"call": 9988, "smiles": "Cc1cc(Cl)ccc1N1CCN(C(=O)Nc2ccccn2)CC1", "score": -0.8850003480911255, "best_so_far": -0.0064347474835813046}
+{"call": 9989, "smiles": "O=C(N[C@@H]1C[C@H]1c1ccc(F)cc1Cl)c1cccc(O)c1", "score": -0.8551675081253052, "best_so_far": -0.0064347474835813046}
+{"call": 9990, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@@H]1CCCCO1", "score": -0.9722303152084351, "best_so_far": -0.0064347474835813046}
+{"call": 9991, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)CCO3)c(O)c1", "score": -1.1066889762878418, "best_so_far": -0.0064347474835813046}
+{"call": 9992, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)c1ccccc1", "score": -0.8983407616615295, "best_so_far": -0.0064347474835813046}
+{"call": 9993, "smiles": "O=C(Nc1cc(F)ccc1Br)N1CCN(c2ccccc2)CC1", "score": -0.8773818612098694, "best_so_far": -0.0064347474835813046}
+{"call": 9994, "smiles": "Cc1ccc(Br)c(C(=O)NCc2ccc3c(c2)OCO3)c1", "score": -1.0195220708847046, "best_so_far": -0.0064347474835813046}
+{"call": 9995, "smiles": "O=C(Nc1cc(F)ccc1Cl)N1CCOC[C@@H]1c1ccccc1", "score": -1.0033581256866455, "best_so_far": -0.0064347474835813046}
+{"call": 9996, "smiles": "Cc1ccc(C)c(NC(=O)N2CCO[C@H](c3ccccc3)C2)c1", "score": -1.246304988861084, "best_so_far": -0.0064347474835813046}
+{"call": 9997, "smiles": "Fc1cc(CN2CC[NH+](Cc3ccccc3)CC2)ccc1Cl", "score": -1.1741845607757568, "best_so_far": -0.0064347474835813046}
+{"call": 9998, "smiles": "C[C@@H](C(=O)N1CC[NH+](Cc2ccccn2)CC1)c1ccccc1", "score": -1.29830002784729, "best_so_far": -0.0064347474835813046}
+{"call": 9999, "smiles": "CN1CC[C@H]([NH2+]C2CCN(C(=O)c3ccccc3)CC2)C1=O", "score": -1.1646854877471924, "best_so_far": -0.0064347474835813046}
+{"call": 10000, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -1.043548583984375, "best_so_far": -0.0064347474835813046}
+{"call": 10001, "smiles": "Cc1ccc(C(=O)N[C@@H](C)Cc2ccc(F)cc2Br)cn1", "score": -0.8085482120513916, "best_so_far": -0.0064347474835813046}
+{"call": 10002, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@@H]1c1ccccc1)c1ccc(F)cc1Br", "score": -0.7755318880081177, "best_so_far": -0.0064347474835813046}
+{"call": 10003, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9748618006706238, "best_so_far": -0.0064347474835813046}
+{"call": 10004, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(Cl)cc1Cl", "score": -0.7532241940498352, "best_so_far": -0.0064347474835813046}
+{"call": 10005, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.211365818977356, "best_so_far": -0.0064347474835813046}
+{"call": 10006, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.1124821901321411, "best_so_far": -0.0064347474835813046}
+{"call": 10007, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1I", "score": -0.9088000655174255, "best_so_far": -0.0064347474835813046}
+{"call": 10008, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1Cl", "score": -0.8806604146957397, "best_so_far": -0.0064347474835813046}
+{"call": 10009, "smiles": "CC[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)c1ccccn1", "score": -0.9227896332740784, "best_so_far": -0.0064347474835813046}
+{"call": 10010, "smiles": "CC[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)c1ccoc1C", "score": -0.8708252310752869, "best_so_far": -0.0064347474835813046}
+{"call": 10011, "smiles": "CC[C@@H]1CN(c2ccc(C)cc2)CCN1C(=O)c1ccncc1", "score": -1.1283142566680908, "best_so_far": -0.0064347474835813046}
+{"call": 10012, "smiles": "CC[C@@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)c1ccccc1", "score": -0.9562123417854309, "best_so_far": -0.0064347474835813046}
+{"call": 10013, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)c(Cl)c1", "score": -0.9188154339790344, "best_so_far": -0.0064347474835813046}
+{"call": 10014, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@@H]2c2ccccc2)c(C)c1", "score": -1.2123522758483887, "best_so_far": -0.0064347474835813046}
+{"call": 10015, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCOC[C@@H]1c1ccccc1", "score": -1.144343376159668, "best_so_far": -0.0064347474835813046}
+{"call": 10016, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.896702766418457, "best_so_far": -0.0064347474835813046}
+{"call": 10017, "smiles": "Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3F)CC2)cn1", "score": -0.899218738079071, "best_so_far": -0.0064347474835813046}
+{"call": 10018, "smiles": "O=C(N[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)nc1", "score": -0.5350251197814941, "best_so_far": -0.0064347474835813046}
+{"call": 10019, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H]2c2ccc(F)cc2F)cc1", "score": -0.8184698224067688, "best_so_far": -0.0064347474835813046}
+{"call": 10020, "smiles": "O=C(N[C@H]1C[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1", "score": -0.5976568460464478, "best_so_far": -0.0064347474835813046}
+{"call": 10021, "smiles": "Cc1ccc(N2CCC[C@H](C(=O)Nc3ccccc3)C2)c(F)c1", "score": -1.055945634841919, "best_so_far": -0.0064347474835813046}
+{"call": 10022, "smiles": "O=C(Nc1ccccc1)[C@H]1CCCN(c2ccc(F)cc2F)C1", "score": -1.0754945278167725, "best_so_far": -0.0064347474835813046}
+{"call": 10023, "smiles": "O=C(Nc1ccccc1)[C@H]1CCCN(c2ccc(F)cc2F)C1", "score": -0.9754824042320251, "best_so_far": -0.0064347474835813046}
+{"call": 10024, "smiles": "O=C(NC1CCCCC1)[C@@H]1CCCN(c2ccc(F)cc2F)C1", "score": -0.9095892310142517, "best_so_far": -0.0064347474835813046}
+{"call": 10025, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.9128473997116089, "best_so_far": -0.0064347474835813046}
+{"call": 10026, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCOC[C@@H]1c1ccccc1", "score": -1.0714499950408936, "best_so_far": -0.0064347474835813046}
+{"call": 10027, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@H]1CCCC[C@H]1c1ccccc1", "score": -0.8612133264541626, "best_so_far": -0.0064347474835813046}
+{"call": 10028, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCOC[C@@H]1c1ccccc1", "score": -1.1797096729278564, "best_so_far": -0.0064347474835813046}
+{"call": 10029, "smiles": "O=C(NC1(c2ccc(Cl)cc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.796735405921936, "best_so_far": -0.0064347474835813046}
+{"call": 10030, "smiles": "Nc1ccc(C(=O)NC2(c3ccc(Cl)cc3Cl)CC2)cc1", "score": -0.7605124115943909, "best_so_far": -0.0064347474835813046}
+{"call": 10031, "smiles": "Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3Cl)CC2)cn1", "score": -0.7315521240234375, "best_so_far": -0.0064347474835813046}
+{"call": 10032, "smiles": "Cc1ccc(C(=O)N[C@@H](C)Cc2ccc(Cl)cc2Cl)cc1", "score": -0.9907965660095215, "best_so_far": -0.0064347474835813046}
+{"call": 10033, "smiles": "C[C@@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(Cl)nc1", "score": -0.7910681962966919, "best_so_far": -0.0064347474835813046}
+{"call": 10034, "smiles": "C[C@@H](Cc1ccc(F)cc1Cl)NC(=O)c1ccc(N)cn1", "score": -0.794434666633606, "best_so_far": -0.0064347474835813046}
+{"call": 10035, "smiles": "C[C@@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(F)cc1", "score": -0.9638080596923828, "best_so_far": -0.0064347474835813046}
+{"call": 10036, "smiles": "C[C@@H](Cc1ccc(F)cc1Cl)NC(=O)c1ccc(N)nc1", "score": -0.913694441318512, "best_so_far": -0.0064347474835813046}
+{"call": 10037, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1", "score": -0.9285671710968018, "best_so_far": -0.0064347474835813046}
+{"call": 10038, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1", "score": -1.0832388401031494, "best_so_far": -0.0064347474835813046}
+{"call": 10039, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)cc1", "score": -1.122778058052063, "best_so_far": -0.0064347474835813046}
+{"call": 10040, "smiles": "O=C(Nc1ccc(I)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.7987036108970642, "best_so_far": -0.0064347474835813046}
+{"call": 10041, "smiles": "FC(F)(F)c1ccc(NCc2ccc(Br)c(Cl)c2)cc1", "score": -0.8396696448326111, "best_so_far": -0.0064347474835813046}
+{"call": 10042, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.265699028968811, "best_so_far": -0.0064347474835813046}
+{"call": 10043, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9349798560142517, "best_so_far": -0.0064347474835813046}
+{"call": 10044, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)on1", "score": -1.216353416442871, "best_so_far": -0.0064347474835813046}
+{"call": 10045, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.1747616529464722, "best_so_far": -0.0064347474835813046}
+{"call": 10046, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n[nH]1", "score": -0.906510591506958, "best_so_far": -0.0064347474835813046}
+{"call": 10047, "smiles": "C[NH+]1CCCN(C(=O)N[C@@H]2CCC[C@@H](c3ccccc3)C2)CC1", "score": -1.3152997493743896, "best_so_far": -0.0064347474835813046}
+{"call": 10048, "smiles": "CCN1CC[NH+](C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1", "score": -0.919995129108429, "best_so_far": -0.0064347474835813046}
+{"call": 10049, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](CCc2ccccc2)CC1", "score": -1.3629978895187378, "best_so_far": -0.0064347474835813046}
+{"call": 10050, "smiles": "CCC(=O)N1CC[NH+](Cc2cccc(N3CCCCC3)c2)CC1", "score": -1.2972525358200073, "best_so_far": -0.0064347474835813046}
+{"call": 10051, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1cccc(F)c1", "score": -1.2795073986053467, "best_so_far": -0.0064347474835813046}
+{"call": 10052, "smiles": "CC(C)(CC(=O)NCc1ccc(N)cc1)c1ccccc1", "score": -1.5387625694274902, "best_so_far": -0.0064347474835813046}
+{"call": 10053, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9641318917274475, "best_so_far": -0.0064347474835813046}
+{"call": 10054, "smiles": "C[NH+]1CCC(O)(c2ccccc2)CC1", "score": -1.866016149520874, "best_so_far": -0.0064347474835813046}
+{"call": 10055, "smiles": "O=C(N[C@@H]1CC(=O)N(c2ccccc2F)C1)c1ccccc1", "score": -1.1732079982757568, "best_so_far": -0.0064347474835813046}
+{"call": 10056, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)nc1", "score": -0.9332231283187866, "best_so_far": -0.0064347474835813046}
+{"call": 10057, "smiles": "C[C@@H]1CCC[C@H](NC(=O)N2CCO[C@@H](CC(F)(F)F)C2)C1", "score": -1.1569629907608032, "best_so_far": -0.0064347474835813046}
+{"call": 10058, "smiles": "Fc1ccc(CNC2CCN(c3ccccc3)CC2)cc1F", "score": -1.1018275022506714, "best_so_far": -0.0064347474835813046}
+{"call": 10059, "smiles": "Cc1nc(CN(C)C(=O)c2ccc3c(c2)CCCO3)cs1", "score": -0.9500453472137451, "best_so_far": -0.0064347474835813046}
+{"call": 10060, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9753138422966003, "best_so_far": -0.0064347474835813046}
+{"call": 10061, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2cc(F)ccc2s1", "score": -1.025748372077942, "best_so_far": -0.0064347474835813046}
+{"call": 10062, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.185248613357544, "best_so_far": -0.0064347474835813046}
+{"call": 10063, "smiles": "Cn1c(SCc2ccc(F)cc2)nnc1-c1ccc(F)cc1", "score": -0.7269487380981445, "best_so_far": -0.0064347474835813046}
+{"call": 10064, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Br)cc2)CC1", "score": -0.9773531556129456, "best_so_far": -0.0064347474835813046}
+{"call": 10065, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.0464726686477661, "best_so_far": -0.0064347474835813046}
+{"call": 10066, "smiles": "O=C(Nc1cc(Cl)ccc1F)c1ccc(-c2ccccc2)cc1", "score": -0.9663209915161133, "best_so_far": -0.0064347474835813046}
+{"call": 10067, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.5506761074066162, "best_so_far": -0.0064347474835813046}
+{"call": 10068, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.2751513719558716, "best_so_far": -0.0064347474835813046}
+{"call": 10069, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)o1", "score": -1.446582555770874, "best_so_far": -0.0064347474835813046}
+{"call": 10070, "smiles": "C[C@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.4231231212615967, "best_so_far": -0.0064347474835813046}
+{"call": 10071, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.1310306787490845, "best_so_far": -0.0064347474835813046}
+{"call": 10072, "smiles": "Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(Cl)cc2)cc1", "score": -1.4580466747283936, "best_so_far": -0.0064347474835813046}
+{"call": 10073, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCOC2(CCCCC2)C1", "score": -1.099391222000122, "best_so_far": -0.0064347474835813046}
+{"call": 10074, "smiles": "Cc1ccc(C(=O)N(C)[C@H]2C[C@@H]2c2ccc(F)cc2)cn1", "score": -0.8918201923370361, "best_so_far": -0.0064347474835813046}
+{"call": 10075, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5120978355407715, "best_so_far": -0.0064347474835813046}
+{"call": 10076, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(N)c3)CC2)cc1", "score": -1.104516863822937, "best_so_far": -0.0064347474835813046}
+{"call": 10077, "smiles": "C[C@H]1CCC[C@@H](NC(=O)Cc2cccc(C(F)(F)F)c2)C1", "score": -1.1232273578643799, "best_so_far": -0.0064347474835813046}
+{"call": 10078, "smiles": "Fc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1F", "score": -0.9960449934005737, "best_so_far": -0.0064347474835813046}
+{"call": 10079, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -1.0183151960372925, "best_so_far": -0.0064347474835813046}
+{"call": 10080, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(O)cc1Cl", "score": -1.0104296207427979, "best_so_far": -0.0064347474835813046}
+{"call": 10081, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1", "score": -1.141405463218689, "best_so_far": -0.0064347474835813046}
+{"call": 10082, "smiles": "O=C(Nc1cc(-c2ccc(F)cc2)ccc1F)c1ccccc1", "score": -1.0336627960205078, "best_so_far": -0.0064347474835813046}
+{"call": 10083, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3Cl)cc2)n(C)n1", "score": -0.747288167476654, "best_so_far": -0.0064347474835813046}
+{"call": 10084, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1[O-]", "score": -1.148430347442627, "best_so_far": -0.0064347474835813046}
+{"call": 10085, "smiles": "CC(=O)N1CCN(C(=O)[C@@H]2CCC[C@H]2c2ccccc2)CC1", "score": -1.104051947593689, "best_so_far": -0.0064347474835813046}
+{"call": 10086, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(F)c1", "score": -1.0792760848999023, "best_so_far": -0.0064347474835813046}
+{"call": 10087, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC([C@H]2CCCCO2)CC1", "score": -0.9722219109535217, "best_so_far": -0.0064347474835813046}
+{"call": 10088, "smiles": "O=C([C@@H]1CCC[C@H](c2ccc(Cl)cc2)C1)N1CCC(CO)CC1", "score": -1.0041887760162354, "best_so_far": -0.0064347474835813046}
+{"call": 10089, "smiles": "O=C(c1ccc(I)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.3634506464004517, "best_so_far": -0.0064347474835813046}
+{"call": 10090, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -0.9978200793266296, "best_so_far": -0.0064347474835813046}
+{"call": 10091, "smiles": "CC(C)[NH+]1CCN(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.222109079360962, "best_so_far": -0.0064347474835813046}
+{"call": 10092, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4674776494503021, "best_so_far": -0.0064347474835813046}
+{"call": 10093, "smiles": "O=C(Nc1ccc(C(F)(F)F)c(Br)c1)N1CCCCCC1", "score": -0.8241753578186035, "best_so_far": -0.0064347474835813046}
+{"call": 10094, "smiles": "Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)n1", "score": -0.9813392162322998, "best_so_far": -0.0064347474835813046}
+{"call": 10095, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.3747318983078003, "best_so_far": -0.0064347474835813046}
+{"call": 10096, "smiles": "O=C(Nc1ccc(Br)cc1)[C@H]1C[C@H](c2ccc(F)cc2)C1", "score": -1.0184447765350342, "best_so_far": -0.0064347474835813046}
+{"call": 10097, "smiles": "Cc1ccc(-c2noc(COc3ccc(Br)cc3F)n2)cc1", "score": -0.9800804257392883, "best_so_far": -0.0064347474835813046}
+{"call": 10098, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.9908360838890076, "best_so_far": -0.0064347474835813046}
+{"call": 10099, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@H]2c2ccc(F)cc2Cl)cn1", "score": -0.798281729221344, "best_so_far": -0.0064347474835813046}
+{"call": 10100, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH2+]C[C@@H]1c1ccccc1", "score": -0.93155837059021, "best_so_far": -0.0064347474835813046}
+{"call": 10101, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0156731605529785, "best_so_far": -0.0064347474835813046}
+{"call": 10102, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.1390597820281982, "best_so_far": -0.0064347474835813046}
+{"call": 10103, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6261324286460876, "best_so_far": -0.0064347474835813046}
+{"call": 10104, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)cc1", "score": -0.5354636907577515, "best_so_far": -0.0064347474835813046}
+{"call": 10105, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5481292605400085, "best_so_far": -0.0064347474835813046}
+{"call": 10106, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "score": -0.4949928820133209, "best_so_far": -0.0064347474835813046}
+{"call": 10107, "smiles": "O=C(c1cccnc1-c1ccc(F)cc1)N1CCCC2(CC[NH2+]CC2)C1", "score": -0.8319916725158691, "best_so_far": -0.0064347474835813046}
+{"call": 10108, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608582556247711, "best_so_far": -0.0064347474835813046}
+{"call": 10109, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1O", "score": -1.0426965951919556, "best_so_far": -0.0064347474835813046}
+{"call": 10110, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.2750948667526245, "best_so_far": -0.0064347474835813046}
+{"call": 10111, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1600576639175415, "best_so_far": -0.0064347474835813046}
+{"call": 10112, "smiles": "Cc1noc(C)c1C(=O)Nc1ccc(N2CCCC2=O)cc1", "score": -0.9528422951698303, "best_so_far": -0.0064347474835813046}
+{"call": 10113, "smiles": "Cc1ccc(C(=O)N[C@@H](C)Cc2ccc(Br)cc2Br)cn1", "score": -0.7194746732711792, "best_so_far": -0.0064347474835813046}
+{"call": 10114, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.1755151748657227, "best_so_far": -0.0064347474835813046}
+{"call": 10115, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0324954986572266, "best_so_far": -0.0064347474835813046}
+{"call": 10116, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)c1ccccc1", "score": -0.9112303853034973, "best_so_far": -0.0064347474835813046}
+{"call": 10117, "smiles": "CC1=CCCN(C(=O)Nc2ccc(N3CCOCC3)cc2)C1", "score": -1.5419695377349854, "best_so_far": -0.0064347474835813046}
+{"call": 10118, "smiles": "C[NH+]1CCN(c2ccccc2NC(=O)N2CCCSCC2)CC1", "score": -1.2874044179916382, "best_so_far": -0.0064347474835813046}
+{"call": 10119, "smiles": "CN(C)c1ccc(NC(=O)N2CCCCC23CC[NH2+]CC3)cc1", "score": -1.2035763263702393, "best_so_far": -0.0064347474835813046}
+{"call": 10120, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1F)N1CCCSCC1", "score": -0.8821460604667664, "best_so_far": -0.0064347474835813046}
+{"call": 10121, "smiles": "CN(C(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1", "score": -1.0789861679077148, "best_so_far": -0.0064347474835813046}
+{"call": 10122, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1948480606079102, "best_so_far": -0.0064347474835813046}
+{"call": 10123, "smiles": "CC(Cc1ccc(Cl)cc1)N(C)C(=O)c1ccc(Br)cc1", "score": -1.0183848142623901, "best_so_far": -0.0064347474835813046}
+{"call": 10124, "smiles": "C[C@H](Cc1ccc(Br)cc1)N(C)C(=O)c1ccc(O)cc1", "score": -1.1182727813720703, "best_so_far": -0.0064347474835813046}
+{"call": 10125, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.1145076751708984, "best_so_far": -0.0064347474835813046}
+{"call": 10126, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCO[C@@H](c2ccccc2)C1", "score": -1.1748255491256714, "best_so_far": -0.0064347474835813046}
+{"call": 10127, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)nc1", "score": -1.0091445446014404, "best_so_far": -0.0064347474835813046}
+{"call": 10128, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CCN(c2ccccc2)CC1", "score": -0.9764514565467834, "best_so_far": -0.0064347474835813046}
+{"call": 10129, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c(C)c1", "score": -1.1632850170135498, "best_so_far": -0.0064347474835813046}
+{"call": 10130, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8263380527496338, "best_so_far": -0.0064347474835813046}
+{"call": 10131, "smiles": "O=C(c1cc2ccccc2[nH]1)N1CC[NH+](C[C@H]2CCCO2)CC1", "score": -1.3470383882522583, "best_so_far": -0.0064347474835813046}
+{"call": 10132, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](C[C@@H]2CCCCO2)CC1", "score": -1.1793216466903687, "best_so_far": -0.0064347474835813046}
+{"call": 10133, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.42833212018013, "best_so_far": -0.0064347474835813046}
+{"call": 10134, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584636688232422, "best_so_far": -0.0064347474835813046}
+{"call": 10135, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4917810559272766, "best_so_far": -0.0064347474835813046}
+{"call": 10136, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c2ccccc2n1", "score": -0.48374590277671814, "best_so_far": -0.0064347474835813046}
+{"call": 10137, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5254468321800232, "best_so_far": -0.0064347474835813046}
+{"call": 10138, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5392686128616333, "best_so_far": -0.0064347474835813046}
+{"call": 10139, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.416279137134552, "best_so_far": -0.0064347474835813046}
+{"call": 10140, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(O)nc4c3)CC2)cc1", "score": -0.6579349040985107, "best_so_far": -0.0064347474835813046}
+{"call": 10141, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5743011236190796, "best_so_far": -0.0064347474835813046}
+{"call": 10142, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7772819399833679, "best_so_far": -0.0064347474835813046}
+{"call": 10143, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3501954674720764, "best_so_far": -0.0064347474835813046}
+{"call": 10144, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46520039439201355, "best_so_far": -0.0064347474835813046}
+{"call": 10145, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.652595579624176, "best_so_far": -0.0064347474835813046}
+{"call": 10146, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)cc1", "score": -0.49163612723350525, "best_so_far": -0.0064347474835813046}
+{"call": 10147, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.5669313669204712, "best_so_far": -0.0064347474835813046}
+{"call": 10148, "smiles": "O=C(c1ccc2ccc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5976583957672119, "best_so_far": -0.0064347474835813046}
+{"call": 10149, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6763219237327576, "best_so_far": -0.0064347474835813046}
+{"call": 10150, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6936838626861572, "best_so_far": -0.0064347474835813046}
+{"call": 10151, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8879666924476624, "best_so_far": -0.0064347474835813046}
+{"call": 10152, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.9408769011497498, "best_so_far": -0.0064347474835813046}
+{"call": 10153, "smiles": "CC(Cc1ccc(F)cc1F)NC(=O)c1ccc(Br)cc1", "score": -0.8711220026016235, "best_so_far": -0.0064347474835813046}
+{"call": 10154, "smiles": "C[C@@H](Cc1ccc(F)cc1Cl)NC(=O)c1ccc(Br)cc1", "score": -0.769315779209137, "best_so_far": -0.0064347474835813046}
+{"call": 10155, "smiles": "C[C@@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(Br)cc1", "score": -0.8727379441261292, "best_so_far": -0.0064347474835813046}
+{"call": 10156, "smiles": "C[C@H](Cc1ccc(F)cc1Cl)NC(=O)c1ccc(Br)cc1", "score": -0.8740397691726685, "best_so_far": -0.0064347474835813046}
+{"call": 10157, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8184971213340759, "best_so_far": -0.0064347474835813046}
+{"call": 10158, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.760802686214447, "best_so_far": -0.0064347474835813046}
+{"call": 10159, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8832933902740479, "best_so_far": -0.0064347474835813046}
+{"call": 10160, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8304987549781799, "best_so_far": -0.0064347474835813046}
+{"call": 10161, "smiles": "O=C(c1cccnc1-c1ccc(F)cc1)N1CCOC2(CC[NH2+]CC2)C1", "score": -1.0195164680480957, "best_so_far": -0.0064347474835813046}
+{"call": 10162, "smiles": "O=C(c1ccccc1-c1ccc(F)cc1)N1CCOC2(CCCCC2)C1", "score": -1.0503766536712646, "best_so_far": -0.0064347474835813046}
+{"call": 10163, "smiles": "O=C(c1cccnc1-c1ccc(F)cc1)N1CCOC2(CCCCC2)C1", "score": -0.9572107195854187, "best_so_far": -0.0064347474835813046}
+{"call": 10164, "smiles": "O=C(c1cccnc1-c1ccc(F)cc1)N1CCOC2(CCOCC2)C1", "score": -1.0242995023727417, "best_so_far": -0.0064347474835813046}
+{"call": 10165, "smiles": "C=C(C)C(=O)Nc1ccc(C[NH+]2CCC[C@H](C)C2)cc1", "score": -1.4149097204208374, "best_so_far": -0.0064347474835813046}
+{"call": 10166, "smiles": "Cc1nc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)cs1", "score": -0.7959836721420288, "best_so_far": -0.0064347474835813046}
+{"call": 10167, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2cccc(Cl)c2)cc1", "score": -1.0250861644744873, "best_so_far": -0.0064347474835813046}
+{"call": 10168, "smiles": "C[NH+]1CCN(C(=O)NCc2ccc3c(c2)OCCO3)CC1", "score": -1.3999470472335815, "best_so_far": -0.0064347474835813046}
+{"call": 10169, "smiles": "Fc1cc(CNc2ccc(-c3ccccc3)cc2)ccc1Cl", "score": -1.1151864528656006, "best_so_far": -0.0064347474835813046}
+{"call": 10170, "smiles": "c1ccc(OC[C@H]2CCC23CCC3)cc1", "score": -1.8019741773605347, "best_so_far": -0.0064347474835813046}
+{"call": 10171, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1F)c1ccc(F)cc1", "score": -0.8833755850791931, "best_so_far": -0.0064347474835813046}
+{"call": 10172, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nn1", "score": -0.7241042852401733, "best_so_far": -0.0064347474835813046}
+{"call": 10173, "smiles": "CC(C)(C)NC(=O)CCCC[NH+]1CCN(c2ccccc2)CC1", "score": -1.4940578937530518, "best_so_far": -0.0064347474835813046}
+{"call": 10174, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)on1", "score": -1.1742064952850342, "best_so_far": -0.0064347474835813046}
+{"call": 10175, "smiles": "CC(C)(C)C(=O)Nc1ccc(NC(=O)CCCF)cc1", "score": -1.5471999645233154, "best_so_far": -0.0064347474835813046}
+{"call": 10176, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9545639753341675, "best_so_far": -0.0064347474835813046}
+{"call": 10177, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(C)n1", "score": -1.0518782138824463, "best_so_far": -0.0064347474835813046}
+{"call": 10178, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)cc1", "score": -1.1293376684188843, "best_so_far": -0.0064347474835813046}
+{"call": 10179, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9758711457252502, "best_so_far": -0.0064347474835813046}
+{"call": 10180, "smiles": "C[C@@H]1CCC[NH+](CCNC(=O)NC2CCCC2)C1", "score": -1.653420329093933, "best_so_far": -0.0064347474835813046}
+{"call": 10181, "smiles": "Cc1nc(-c2ccc(NC(=O)c3csc(C)n3)cc2)n[nH]1", "score": -0.753842830657959, "best_so_far": -0.0064347474835813046}
+{"call": 10182, "smiles": "Cc1cc(Cl)cc(C)c1NCc1ccc(-c2nn[n-]n2)cc1", "score": -0.6381891369819641, "best_so_far": -0.0064347474835813046}
+{"call": 10183, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0669361352920532, "best_so_far": -0.0064347474835813046}
+{"call": 10184, "smiles": "O=Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3cccs3)C2)cc1", "score": -1.4236390590667725, "best_so_far": -0.0064347474835813046}
+{"call": 10185, "smiles": "CC1CN(Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.2178641557693481, "best_so_far": -0.0064347474835813046}
+{"call": 10186, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CCO[C@@H](c2ccccc2)C1", "score": -1.0241942405700684, "best_so_far": -0.0064347474835813046}
+{"call": 10187, "smiles": "O=C([O-])c1ccc(C(=O)Nc2ccc(Br)c(F)c2)cc1", "score": -1.0092345476150513, "best_so_far": -0.0064347474835813046}
+{"call": 10188, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.0528827905654907, "best_so_far": -0.0064347474835813046}
+{"call": 10189, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.9679842591285706, "best_so_far": -0.0064347474835813046}
+{"call": 10190, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8891767859458923, "best_so_far": -0.0064347474835813046}
+{"call": 10191, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617133736610413, "best_so_far": -0.0064347474835813046}
+{"call": 10192, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1379318237304688, "best_so_far": -0.0064347474835813046}
+{"call": 10193, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)NCC2CCOCC2)C1", "score": -1.7006720304489136, "best_so_far": -0.0064347474835813046}
+{"call": 10194, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(I)c3)CC2)cc1", "score": -1.0846136808395386, "best_so_far": -0.0064347474835813046}
+{"call": 10195, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(-c3ccccc3I)cc2)C1", "score": -0.9333463907241821, "best_so_far": -0.0064347474835813046}
+{"call": 10196, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9642868041992188, "best_so_far": -0.0064347474835813046}
+{"call": 10197, "smiles": "O=C(NCCn1cccn1)Nc1ccc(Br)cc1", "score": -1.5491442680358887, "best_so_far": -0.0064347474835813046}
+{"call": 10198, "smiles": "O=C(CSc1ccc(Br)cc1)NC[C@@H]1CCOC1", "score": -1.5260918140411377, "best_so_far": -0.0064347474835813046}
+{"call": 10199, "smiles": "C[C@H](NC(=O)c1ccc2c(c1)CCN2)c1ccc(N)cc1", "score": -1.0226469039916992, "best_so_far": -0.0064347474835813046}
+{"call": 10200, "smiles": "CC(C)c1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1", "score": -1.5206475257873535, "best_so_far": -0.0064347474835813046}
+{"call": 10201, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2194890975952148, "best_so_far": -0.0064347474835813046}
+{"call": 10202, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9724720120429993, "best_so_far": -0.0064347474835813046}
+{"call": 10203, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2387751340866089, "best_so_far": -0.0064347474835813046}
+{"call": 10204, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0940957069396973, "best_so_far": -0.0064347474835813046}
+{"call": 10205, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0926225185394287, "best_so_far": -0.0064347474835813046}
+{"call": 10206, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.102320909500122, "best_so_far": -0.0064347474835813046}
+{"call": 10207, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.078611135482788, "best_so_far": -0.0064347474835813046}
+{"call": 10208, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599985480308533, "best_so_far": -0.0064347474835813046}
+{"call": 10209, "smiles": "CC1(C)CC[C@H](NC(=O)c2ccn(-c3ccccc3)n2)C1", "score": -1.3566350936889648, "best_so_far": -0.0064347474835813046}
+{"call": 10210, "smiles": "C[NH+]1CC[C@@H](NC(=O)c2ccccc2Cl)[C@@H](c2ccccc2)C1", "score": -0.9576517939567566, "best_so_far": -0.0064347474835813046}
+{"call": 10211, "smiles": "O=C(NC(c1ccccc1)C(F)(F)F)c1ccc(Cl)cc1", "score": -1.0533580780029297, "best_so_far": -0.0064347474835813046}
+{"call": 10212, "smiles": "[NH3+][C@H]1CCC[C@@H](NC(=O)NCc2ccccc2)C1", "score": -1.6600816249847412, "best_so_far": -0.0064347474835813046}
+{"call": 10213, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0206581354141235, "best_so_far": -0.0064347474835813046}
+{"call": 10214, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874278903007507, "best_so_far": -0.0064347474835813046}
+{"call": 10215, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(F)c2)CC1", "score": -0.9131189584732056, "best_so_far": -0.0064347474835813046}
+{"call": 10216, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.1724953651428223, "best_so_far": -0.0064347474835813046}
+{"call": 10217, "smiles": "O=C(c1ccc(O)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -1.0669456720352173, "best_so_far": -0.0064347474835813046}
+{"call": 10218, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9253019690513611, "best_so_far": -0.0064347474835813046}
+{"call": 10219, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCC4=O)CC2)cc1", "score": -0.8151196837425232, "best_so_far": -0.0064347474835813046}
+{"call": 10220, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.9833995699882507, "best_so_far": -0.0064347474835813046}
+{"call": 10221, "smiles": "O=C(Nc1ccccc1F)c1ccc(-c2ccc(I)cc2)cc1", "score": -0.906018853187561, "best_so_far": -0.0064347474835813046}
+{"call": 10222, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4n3)CC2)cc1", "score": -0.5267744660377502, "best_so_far": -0.0064347474835813046}
+{"call": 10223, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.8599191904067993, "best_so_far": -0.0064347474835813046}
+{"call": 10224, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.8914786577224731, "best_so_far": -0.0064347474835813046}
+{"call": 10225, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8917419910430908, "best_so_far": -0.0064347474835813046}
+{"call": 10226, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.474371999502182, "best_so_far": -0.0064347474835813046}
+{"call": 10227, "smiles": "O=C(c1cccnc1)N1CCNCC1", "score": -1.7610563039779663, "best_so_far": -0.0064347474835813046}
+{"call": 10228, "smiles": "O=C(c1ccc(F)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.1372359991073608, "best_so_far": -0.0064347474835813046}
+{"call": 10229, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", "score": -1.2646526098251343, "best_so_far": -0.0064347474835813046}
+{"call": 10230, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0379489660263062, "best_so_far": -0.0064347474835813046}
+{"call": 10231, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -0.9397222399711609, "best_so_far": -0.0064347474835813046}
+{"call": 10232, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0752376317977905, "best_so_far": -0.0064347474835813046}
+{"call": 10233, "smiles": "Cc1ncc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.3964442312717438, "best_so_far": -0.0064347474835813046}
+{"call": 10234, "smiles": "Cc1ccc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cccc2n1", "score": -0.45151859521865845, "best_so_far": -0.0064347474835813046}
+{"call": 10235, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.762665867805481, "best_so_far": -0.0064347474835813046}
+{"call": 10236, "smiles": "O=C(c1c(F)cc(Cl)cc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.25875991582870483, "best_so_far": -0.0064347474835813046}
+{"call": 10237, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccns2)CC1", "score": -0.9685049057006836, "best_so_far": -0.0064347474835813046}
+{"call": 10238, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "score": -0.8419146537780762, "best_so_far": -0.0064347474835813046}
+{"call": 10239, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1", "score": -1.1918249130249023, "best_so_far": -0.0064347474835813046}
+{"call": 10240, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.625877320766449, "best_so_far": -0.0064347474835813046}
+{"call": 10241, "smiles": "O=C(Nc1ccccc1O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0658007860183716, "best_so_far": -0.0064347474835813046}
+{"call": 10242, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC2CC(c3ccc(F)cc3)C2)C1", "score": -1.2119776010513306, "best_so_far": -0.0064347474835813046}
+{"call": 10243, "smiles": "Cn1cc(NC(=O)[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "score": -1.092285394668579, "best_so_far": -0.0064347474835813046}
+{"call": 10244, "smiles": "Cn1cc(NC(=O)[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "score": -0.983596920967102, "best_so_far": -0.0064347474835813046}
+{"call": 10245, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "score": -0.8206679821014404, "best_so_far": -0.0064347474835813046}
+{"call": 10246, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2076495885849, "best_so_far": -0.0064347474835813046}
+{"call": 10247, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.0760964155197144, "best_so_far": -0.0064347474835813046}
+{"call": 10248, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8172027468681335, "best_so_far": -0.0064347474835813046}
+{"call": 10249, "smiles": "O=C([O-])N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9110203385353088, "best_so_far": -0.0064347474835813046}
+{"call": 10250, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.9582329988479614, "best_so_far": -0.0064347474835813046}
+{"call": 10251, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c2ncccc12", "score": -0.4955579340457916, "best_so_far": -0.0064347474835813046}
+{"call": 10252, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "score": -0.9319217205047607, "best_so_far": -0.0064347474835813046}
+{"call": 10253, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)cc2)cc1", "score": -1.3821309804916382, "best_so_far": -0.0064347474835813046}
+{"call": 10254, "smiles": "O=C(NC1(c2ccc(Br)cc2)CCC1)c1ccc(Cl)nc1", "score": -0.9025484919548035, "best_so_far": -0.0064347474835813046}
+{"call": 10255, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.1327837705612183, "best_so_far": -0.0064347474835813046}
+{"call": 10256, "smiles": "Cc1ccc(-c2ccc(C(=O)Nc3ccccc3O)cc2)cc1", "score": -1.3080451488494873, "best_so_far": -0.0064347474835813046}
+{"call": 10257, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617173075675964, "best_so_far": -0.0064347474835813046}
+{"call": 10258, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -1.0961202383041382, "best_so_far": -0.0064347474835813046}
+{"call": 10259, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210143089294434, "best_so_far": -0.0064347474835813046}
+{"call": 10260, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9338318705558777, "best_so_far": -0.0064347474835813046}
+{"call": 10261, "smiles": "O=C(c1cc(Cl)cc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.43733298778533936, "best_so_far": -0.0064347474835813046}
+{"call": 10262, "smiles": "Cc1cc(F)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.4447242319583893, "best_so_far": -0.0064347474835813046}
+{"call": 10263, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.35132020711898804, "best_so_far": -0.0064347474835813046}
+{"call": 10264, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4601903259754181, "best_so_far": -0.0064347474835813046}
+{"call": 10265, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4219050407409668, "best_so_far": -0.0064347474835813046}
+{"call": 10266, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc([O-])cc4)CC3)cc2n1", "score": -0.48867103457450867, "best_so_far": -0.0064347474835813046}
+{"call": 10267, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5320938229560852, "best_so_far": -0.0064347474835813046}
+{"call": 10268, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.9800010323524475, "best_so_far": -0.0064347474835813046}
+{"call": 10269, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3451544940471649, "best_so_far": -0.0064347474835813046}
+{"call": 10270, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6362277269363403, "best_so_far": -0.0064347474835813046}
+{"call": 10271, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44413238763809204, "best_so_far": -0.0064347474835813046}
+{"call": 10272, "smiles": "CN1CCCc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc21", "score": -0.5155620574951172, "best_so_far": -0.0064347474835813046}
+{"call": 10273, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9088115096092224, "best_so_far": -0.0064347474835813046}
+{"call": 10274, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.35300034284591675, "best_so_far": -0.0064347474835813046}
+{"call": 10275, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5981472730636597, "best_so_far": -0.0064347474835813046}
+{"call": 10276, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6471525430679321, "best_so_far": -0.0064347474835813046}
+{"call": 10277, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4553646445274353, "best_so_far": -0.0064347474835813046}
+{"call": 10278, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5159775018692017, "best_so_far": -0.0064347474835813046}
+{"call": 10279, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5306282043457031, "best_so_far": -0.0064347474835813046}
+{"call": 10280, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45845913887023926, "best_so_far": -0.0064347474835813046}
+{"call": 10281, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084919571876526, "best_so_far": -0.0064347474835813046}
+{"call": 10282, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.456973135471344, "best_so_far": -0.0064347474835813046}
+{"call": 10283, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4651852250099182, "best_so_far": -0.0064347474835813046}
+{"call": 10284, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.398380845785141, "best_so_far": -0.0064347474835813046}
+{"call": 10285, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)cc1", "score": -0.4973469078540802, "best_so_far": -0.0064347474835813046}
+{"call": 10286, "smiles": "O=C(c1cccc2ccc(O)cc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5944252610206604, "best_so_far": -0.0064347474835813046}
+{"call": 10287, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.695202112197876, "best_so_far": -0.0064347474835813046}
+{"call": 10288, "smiles": "O=C(c1cccc2cc(O)cnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5629600882530212, "best_so_far": -0.0064347474835813046}
+{"call": 10289, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1151028871536255, "best_so_far": -0.0064347474835813046}
+{"call": 10290, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1148432493209839, "best_so_far": -0.0064347474835813046}
+{"call": 10291, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.158244252204895, "best_so_far": -0.0064347474835813046}
+{"call": 10292, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -1.0292993783950806, "best_so_far": -0.0064347474835813046}
+{"call": 10293, "smiles": "CC(C)[NH+]1CC[C@@H](NC(=O)c2ccc(Cl)cc2F)C[C@H]1C", "score": -0.5945125222206116, "best_so_far": -0.0064347474835813046}
+{"call": 10294, "smiles": "O=C(NC1CCC(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8268473744392395, "best_so_far": -0.0064347474835813046}
+{"call": 10295, "smiles": "CC(C)N1CC[NH+](Cc2nc(-c3ccc(F)cc3)no2)CC1", "score": -1.022851586341858, "best_so_far": -0.0064347474835813046}
+{"call": 10296, "smiles": "O=C(c1ccc(I)cc1O)N1CCC(Cc2ccccc2)CC1", "score": -0.9795895218849182, "best_so_far": -0.0064347474835813046}
+{"call": 10297, "smiles": "Cc1ccc(NC(=O)c2cccc(F)c2)cc1N1CCOCC1", "score": -1.1121846437454224, "best_so_far": -0.0064347474835813046}
+{"call": 10298, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.5289260149002075, "best_so_far": -0.0064347474835813046}
+{"call": 10299, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.279924750328064, "best_so_far": -0.0064347474835813046}
+{"call": 10300, "smiles": "Cc1nc(NCc2ccc(F)cc2)cc(-c2ccccc2)n1", "score": -0.989298939704895, "best_so_far": -0.0064347474835813046}
+{"call": 10301, "smiles": "Cc1nc2c(cc1C(=O)NCCc1ccccc1)CCCCC2", "score": -0.9148673415184021, "best_so_far": -0.0064347474835813046}
+{"call": 10302, "smiles": "O=C(Nc1nc2ccccc2s1)c1cc(-c2ccccc2)on1", "score": -0.9523980617523193, "best_so_far": -0.0064347474835813046}
+{"call": 10303, "smiles": "Cn1cc(CC(=O)Nc2nnc(-c3ccccc3)s2)cn1", "score": -1.2133042812347412, "best_so_far": -0.0064347474835813046}
+{"call": 10304, "smiles": "C[C@@H]1CN(c2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cn2)C[C@@H](C)O1", "score": -0.9349669814109802, "best_so_far": -0.0064347474835813046}
+{"call": 10305, "smiles": "O=C(c1ccc(NCC(F)(F)F)cc1)N1CCC(O)CC1", "score": -1.1361043453216553, "best_so_far": -0.0064347474835813046}
+{"call": 10306, "smiles": "CC(C)CC(=O)N1CCC[C@H](NC(=O)c2ccc(Br)cc2)C1", "score": -1.0119816064834595, "best_so_far": -0.0064347474835813046}
+{"call": 10307, "smiles": "Cc1cc(N2CCCC[C@@H]2C(=O)NC[C@H](C)O)ccc1N", "score": -1.0753483772277832, "best_so_far": -0.0064347474835813046}
+{"call": 10308, "smiles": "[NH3+]c1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9772881865501404, "best_so_far": -0.0064347474835813046}
+{"call": 10309, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.2059561014175415, "best_so_far": -0.0064347474835813046}
+{"call": 10310, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(O)cc1", "score": -1.3606431484222412, "best_so_far": -0.0064347474835813046}
+{"call": 10311, "smiles": "Fc1cccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)c1", "score": -0.9295831322669983, "best_so_far": -0.0064347474835813046}
+{"call": 10312, "smiles": "COc1ccc(NC(=O)N2CCOCC3(CCOCC3)C2)cc1", "score": -1.541721224784851, "best_so_far": -0.0064347474835813046}
+{"call": 10313, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)cn1", "score": -1.103918194770813, "best_so_far": -0.0064347474835813046}
+{"call": 10314, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1", "score": -1.202304720878601, "best_so_far": -0.0064347474835813046}
+{"call": 10315, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.0290518999099731, "best_so_far": -0.0064347474835813046}
+{"call": 10316, "smiles": "CC1(C)CN(c2ccc(COc3ccccc3)cc2)CCO1", "score": -1.5651220083236694, "best_so_far": -0.0064347474835813046}
+{"call": 10317, "smiles": "C[NH+]1CCN(c2ccccc2C(=O)Nc2ncccc2F)CC1", "score": -0.9038313031196594, "best_so_far": -0.0064347474835813046}
+{"call": 10318, "smiles": "Cc1cc(C(=O)NCCC[NH+]2CCOCC2)nc2ccccc12", "score": -1.0975358486175537, "best_so_far": -0.0064347474835813046}
+{"call": 10319, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5220906734466553, "best_so_far": -0.0064347474835813046}
+{"call": 10320, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.147745132446289, "best_so_far": -0.0064347474835813046}
+{"call": 10321, "smiles": "O=C(Cc1ccc(O)cc1)N[C@@H]1CCCC[C@H]1C(=O)[O-]", "score": -1.4897445440292358, "best_so_far": -0.0064347474835813046}
+{"call": 10322, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8928424715995789, "best_so_far": -0.0064347474835813046}
+{"call": 10323, "smiles": "COc1ccc(NC(=O)N2CC[C@@H]3CCCC[NH+]3[C@@H](C)C2)cc1", "score": -1.0295779705047607, "best_so_far": -0.0064347474835813046}
+{"call": 10324, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1", "score": -1.0175083875656128, "best_so_far": -0.0064347474835813046}
+{"call": 10325, "smiles": "CC(C)NC(=O)NC[C@@H](O)c1ccc(Cl)cc1Cl", "score": -1.1855311393737793, "best_so_far": -0.0064347474835813046}
+{"call": 10326, "smiles": "CC(CS(N)(=O)=O)NC(=O)Nc1ccc(Cl)cc1Cl", "score": -1.1336236000061035, "best_so_far": -0.0064347474835813046}
+{"call": 10327, "smiles": "CC(C)c1ccc2sc(NCc3ccc(F)cc3Cl)nc2c1", "score": -0.3898514211177826, "best_so_far": -0.0064347474835813046}
+{"call": 10328, "smiles": "CC(C)c1ccc(N(C)C(=O)N2CCCc3ccccc32)cc1", "score": -0.9156413078308105, "best_so_far": -0.0064347474835813046}
+{"call": 10329, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2754405736923218, "best_so_far": -0.0064347474835813046}
+{"call": 10330, "smiles": "CC(C)(C)C(=O)N[C@@H]1CCC[NH+](Cc2ccc(Br)cc2)C1", "score": -1.1684623956680298, "best_so_far": -0.0064347474835813046}
+{"call": 10331, "smiles": "C[C@@H](CC(=O)NCc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2054235935211182, "best_so_far": -0.0064347474835813046}
+{"call": 10332, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5861146450042725, "best_so_far": -0.0064347474835813046}
+{"call": 10333, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(Cl)cc2)cn1", "score": -1.4235272407531738, "best_so_far": -0.0064347474835813046}
+{"call": 10334, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.104537010192871, "best_so_far": -0.0064347474835813046}
+{"call": 10335, "smiles": "Fc1ccc(C[NH2+][C@H]2CCCN(c3ccc(F)cc3)C2)cc1", "score": -1.1551413536071777, "best_so_far": -0.0064347474835813046}
+{"call": 10336, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6271246075630188, "best_so_far": -0.0064347474835813046}
+{"call": 10337, "smiles": "Cc1nc2cc(CNC(=O)c3cccc([NH3+])c3)ccc2[nH]1", "score": -1.0265482664108276, "best_so_far": -0.0064347474835813046}
+{"call": 10338, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)on1", "score": -1.0743968486785889, "best_so_far": -0.0064347474835813046}
+{"call": 10339, "smiles": "C[C@H](F)CC[NH+]1CC[C@@](C)(NC(=O)[C@@H]2CC23CCCC3)C1", "score": -1.327888011932373, "best_so_far": -0.0064347474835813046}
+{"call": 10340, "smiles": "Cc1ccc(C(=O)N[C@@H]2CC[NH2+]C[C@@H]2c2ccccc2F)cc1", "score": -1.0667535066604614, "best_so_far": -0.0064347474835813046}
+{"call": 10341, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCC[C@@H](CC(F)(F)F)C1", "score": -0.8765021562576294, "best_so_far": -0.0064347474835813046}
+{"call": 10342, "smiles": "C[C@H](CNC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)[O-]", "score": -1.1898835897445679, "best_so_far": -0.0064347474835813046}
+{"call": 10343, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NCC(C)(C)C)cc2)CC1", "score": -1.3217124938964844, "best_so_far": -0.0064347474835813046}
+{"call": 10344, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.4571045637130737, "best_so_far": -0.0064347474835813046}
+{"call": 10345, "smiles": "Fc1cc(OCc2ccc(-c3ccccc3)cc2)ccc1Cl", "score": -1.2918351888656616, "best_so_far": -0.0064347474835813046}
+{"call": 10346, "smiles": "Fc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "score": -0.7727616429328918, "best_so_far": -0.0064347474835813046}
+{"call": 10347, "smiles": "O=C(c1cc2ccccc2o1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9807237982749939, "best_so_far": -0.0064347474835813046}
+{"call": 10348, "smiles": "CS(=O)(=O)c1ccc(C[NH+]2CCC[C@H]2c2cccc(F)c2)cc1", "score": -1.1204396486282349, "best_so_far": -0.0064347474835813046}
+{"call": 10349, "smiles": "Cc1ccc(-c2c(C)c(N)nn2Cc2ccc(F)cc2)cc1C", "score": -0.49204549193382263, "best_so_far": -0.0064347474835813046}
+{"call": 10350, "smiles": "C[C@@H]1CN(c2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)C[C@@H](C)O1", "score": -1.0226836204528809, "best_so_far": -0.0064347474835813046}
+{"call": 10351, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@H](C)O1", "score": -0.9969543218612671, "best_so_far": -0.0064347474835813046}
+{"call": 10352, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N)nc2-c2ccc(F)cc2)C[C@H](C)O1", "score": -0.6419063806533813, "best_so_far": -0.0064347474835813046}
+{"call": 10353, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)no1", "score": -1.1727439165115356, "best_so_far": -0.0064347474835813046}
+{"call": 10354, "smiles": "O=C(c1cc(-c2ccccc2)on1)N1CCC[C@@H](C(O)=NC2CC2)C1", "score": -0.9568575024604797, "best_so_far": -0.0064347474835813046}
+{"call": 10355, "smiles": "Cn1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)n1", "score": -1.156206727027893, "best_so_far": -0.0064347474835813046}
+{"call": 10356, "smiles": "O=C(Nc1ccc2nccn2c1)c1cc(-c2ccccc2)on1", "score": -1.1332151889801025, "best_so_far": -0.0064347474835813046}
+{"call": 10357, "smiles": "Cc1ccc(NC(=O)C(C)Oc2ccc(F)cc2)c(Cl)c1", "score": -1.1928623914718628, "best_so_far": -0.0064347474835813046}
+{"call": 10358, "smiles": "CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)cc1", "score": -0.8520404100418091, "best_so_far": -0.0064347474835813046}
+{"call": 10359, "smiles": "Cc1ccc(NC(=O)C(C)Oc2ccc(F)cc2)c(Cl)c1", "score": -1.2071057558059692, "best_so_far": -0.0064347474835813046}
+{"call": 10360, "smiles": "Cc1cc(Cl)ccc1OCC(C)C(=O)NC(C)C(=O)O", "score": -1.1932975053787231, "best_so_far": -0.0064347474835813046}
+{"call": 10361, "smiles": "CC(=O)c1cccc(NC(=O)c2ccc(N)c(C)c2)c1", "score": -1.1859139204025269, "best_so_far": -0.0064347474835813046}
+{"call": 10362, "smiles": "Cc1cc(OCC2CCN(c3ccccc3)CC2)ccc1Br", "score": -1.317935824394226, "best_so_far": -0.0064347474835813046}
+{"call": 10363, "smiles": "Cc1ccc(CN2CCC(Oc3ccccc3)CC2)cc1C", "score": -1.4769713878631592, "best_so_far": -0.0064347474835813046}
+{"call": 10364, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)c2ccc(Cl)cc2)cc1C", "score": -1.0891764163970947, "best_so_far": -0.0064347474835813046}
+{"call": 10365, "smiles": "O=C(c1ccc2nc(O)ncc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5151349306106567, "best_so_far": -0.0064347474835813046}
+{"call": 10366, "smiles": "Cc1ccc2c(c1)CN(C(=O)C1CCN(c3ccc(F)cc3)CC1)CC2", "score": -0.5654671788215637, "best_so_far": -0.0064347474835813046}
+{"call": 10367, "smiles": "CN1CCN(C(=O)C2CCN(c3ccc(F)cc3)CC2)CC1(C)C", "score": -0.7321068644523621, "best_so_far": -0.0064347474835813046}
+{"call": 10368, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCCC2(CC[NH2+]CC2)C1", "score": -0.8969005346298218, "best_so_far": -0.0064347474835813046}
+{"call": 10369, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40314552187919617, "best_so_far": -0.0064347474835813046}
+{"call": 10370, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5317078828811646, "best_so_far": -0.0064347474835813046}
+{"call": 10371, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(O)c(C)c3)CC2)cc1", "score": -0.7292227149009705, "best_so_far": -0.0064347474835813046}
+{"call": 10372, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5352966785430908, "best_so_far": -0.0064347474835813046}
+{"call": 10373, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3CCN(C)C3=O)cc2)C[C@@H](C)O1", "score": -0.9031639099121094, "best_so_far": -0.0064347474835813046}
+{"call": 10374, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(C(=O)O)cc2)C[C@H](C)O1", "score": -1.4906224012374878, "best_so_far": -0.0064347474835813046}
+{"call": 10375, "smiles": "C[C@@H]1CN(c2ccc(NS(=O)(=O)c3cccs3)cc2)C[C@H](C)O1", "score": -1.299003005027771, "best_so_far": -0.0064347474835813046}
+{"call": 10376, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1", "score": -1.4364514350891113, "best_so_far": -0.0064347474835813046}
+{"call": 10377, "smiles": "c1ccc(Cc2nc(-c3ccc(N4CCSCC4)cc3)no2)cc1", "score": -1.0869905948638916, "best_so_far": -0.0064347474835813046}
+{"call": 10378, "smiles": "Fc1ccc(-c2nc(COc3ccc(Cl)cc3)no2)c(F)c1", "score": -0.8232113718986511, "best_so_far": -0.0064347474835813046}
+{"call": 10379, "smiles": "c1ccc(Cc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1", "score": -1.3945519924163818, "best_so_far": -0.0064347474835813046}
+{"call": 10380, "smiles": "Fc1ccc(-c2nc(COc3ccc(F)cc3F)no2)cc1", "score": -0.8782936930656433, "best_so_far": -0.0064347474835813046}
+{"call": 10381, "smiles": "CCO[C@@H]1CCC[C@@H](NC(=O)c2ccc(Br)s2)C1", "score": -1.3958908319473267, "best_so_far": -0.0064347474835813046}
+{"call": 10382, "smiles": "Cn1cnc(NC(=O)N2CCC[C@@H](CCC(F)(F)F)C2)c1", "score": -1.1537595987319946, "best_so_far": -0.0064347474835813046}
+{"call": 10383, "smiles": "Cc1nc(C)c(NC(=O)N2CCC[C@@H](CC(C)(C)O)C2)s1", "score": -0.9503195881843567, "best_so_far": -0.0064347474835813046}
+{"call": 10384, "smiles": "CC(C)CCCNC(=O)[C@@H]1CCCN(C(=O)[C@H](C)C(C)C)C1", "score": -1.0293041467666626, "best_so_far": -0.0064347474835813046}
+{"call": 10385, "smiles": "CC(C)c1ccc(C(=O)N(C)c2cc(N)cc(Cl)c2)cc1", "score": -0.7473151087760925, "best_so_far": -0.0064347474835813046}
+{"call": 10386, "smiles": "CC1CCN(C(=O)CN(C)c2ccc(C(C)C)cc2)CC1", "score": -1.0850601196289062, "best_so_far": -0.0064347474835813046}
+{"call": 10387, "smiles": "CC(C)c1ccc(N(C)CC(O)=NCCc2ccccc2)cc1", "score": -1.484761357307434, "best_so_far": -0.0064347474835813046}
+{"call": 10388, "smiles": "CC(C)c1ccc(CC(=O)N(C)c2ccc(N)cc2)cc1", "score": -1.1462488174438477, "best_so_far": -0.0064347474835813046}
+{"call": 10389, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3556024134159088, "best_so_far": -0.0064347474835813046}
+{"call": 10390, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c1", "score": -0.9677160382270813, "best_so_far": -0.0064347474835813046}
+{"call": 10391, "smiles": "O=C(c1cc(F)c(Cl)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.15631181001663208, "best_so_far": -0.0064347474835813046}
+{"call": 10392, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5898703336715698, "best_so_far": -0.0064347474835813046}
+{"call": 10393, "smiles": "Nc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5012246966362, "best_so_far": -0.0064347474835813046}
+{"call": 10394, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.817189633846283, "best_so_far": -0.0064347474835813046}
+{"call": 10395, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5887219905853271, "best_so_far": -0.0064347474835813046}
+{"call": 10396, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5304704904556274, "best_so_far": -0.0064347474835813046}
+{"call": 10397, "smiles": "O=C(c1ccc2cccc(Cl)c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.47672227025032043, "best_so_far": -0.0064347474835813046}
+{"call": 10398, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.4806959927082062, "best_so_far": -0.0064347474835813046}
+{"call": 10399, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842189788818359, "best_so_far": -0.0064347474835813046}
+{"call": 10400, "smiles": "O=C(c1ccc2oc(=O)sc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6606535315513611, "best_so_far": -0.0064347474835813046}
+{"call": 10401, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5005307197570801, "best_so_far": -0.0064347474835813046}
+{"call": 10402, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.543911874294281, "best_so_far": -0.0064347474835813046}
+{"call": 10403, "smiles": "O=C1NCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.5690299868583679, "best_so_far": -0.0064347474835813046}
+{"call": 10404, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5438709259033203, "best_so_far": -0.0064347474835813046}
+{"call": 10405, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCCCC2)C1", "score": -1.043795108795166, "best_so_far": -0.0064347474835813046}
+{"call": 10406, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCCCC2)C1", "score": -1.0493327379226685, "best_so_far": -0.0064347474835813046}
+{"call": 10407, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCOCC2)C1", "score": -1.1117726564407349, "best_so_far": -0.0064347474835813046}
+{"call": 10408, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CC[NH2+]CC2)C1", "score": -1.0297882556915283, "best_so_far": -0.0064347474835813046}
+{"call": 10409, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5262655019760132, "best_so_far": -0.0064347474835813046}
+{"call": 10410, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7353704571723938, "best_so_far": -0.0064347474835813046}
+{"call": 10411, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7623105049133301, "best_so_far": -0.0064347474835813046}
+{"call": 10412, "smiles": "[NH3+]c1cnc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5501604080200195, "best_so_far": -0.0064347474835813046}
+{"call": 10413, "smiles": "CN1CCN(C(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccccc21", "score": -0.5158093571662903, "best_so_far": -0.0064347474835813046}
+{"call": 10414, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2ccc(F)cc2C1", "score": -0.5661757588386536, "best_so_far": -0.0064347474835813046}
+{"call": 10415, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCCCC2)C1", "score": -1.1611722707748413, "best_so_far": -0.0064347474835813046}
+{"call": 10416, "smiles": "Cc1ccc2c(c1)CN(C(=O)C1CCN(c3ccc(F)cc3)CC1)CC2", "score": -0.5655994415283203, "best_so_far": -0.0064347474835813046}
+{"call": 10417, "smiles": "Cc1cc(N(C)C(=O)c2ccc(C(C)C)cc2)ccc1Br", "score": -0.7532574534416199, "best_so_far": -0.0064347474835813046}
+{"call": 10418, "smiles": "CC(C)c1ccc(C(=O)N(C)C2C[C@@H](C)O[C@@H](C)C2)cc1", "score": -1.1855310201644897, "best_so_far": -0.0064347474835813046}
+{"call": 10419, "smiles": "Cc1ccc(N(C)C(=O)c2ccc(C(C)C)cc2)cc1C", "score": -1.0356196165084839, "best_so_far": -0.0064347474835813046}
+{"call": 10420, "smiles": "Cc1cc(N(C)C(=O)c2ccc(C(C)C)cc2)ccc1Br", "score": -0.86232590675354, "best_so_far": -0.0064347474835813046}
+{"call": 10421, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1F", "score": -0.9642306566238403, "best_so_far": -0.0064347474835813046}
+{"call": 10422, "smiles": "NS(=O)(=O)N1CCN(Cc2nncn2-c2ccc(Cl)cc2)CC1", "score": -0.9249973297119141, "best_so_far": -0.0064347474835813046}
+{"call": 10423, "smiles": "CC(C)C(C)C(=O)N1CCC(NCC2CCCCC2)CC1", "score": -1.3169938325881958, "best_so_far": -0.0064347474835813046}
+{"call": 10424, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(N3CCCC3)cc2)CC1", "score": -1.2564911842346191, "best_so_far": -0.0064347474835813046}
+{"call": 10425, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)no1", "score": -1.109196424484253, "best_so_far": -0.0064347474835813046}
+{"call": 10426, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(-c2ccccc2)nc1", "score": -0.9632578492164612, "best_so_far": -0.0064347474835813046}
+{"call": 10427, "smiles": "COc1ccc(CNc2ccc(C(C)C)cc2)cc1", "score": -1.6273390054702759, "best_so_far": -0.0064347474835813046}
+{"call": 10428, "smiles": "COc1ccc(NC(=O)[C@H](C)CC(=O)c2ccccc2)cc1", "score": -1.5034319162368774, "best_so_far": -0.0064347474835813046}
+{"call": 10429, "smiles": "CCCC(=O)N1CC[NH+](Cc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9883847236633301, "best_so_far": -0.0064347474835813046}
+{"call": 10430, "smiles": "C[C@@H]1Cc2cc(NC(=O)N3CCC4(CCCCC4)CC3)ccc2O1", "score": -1.2574447393417358, "best_so_far": -0.0064347474835813046}
+{"call": 10431, "smiles": "Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)c(C)c1", "score": -1.1731752157211304, "best_so_far": -0.0064347474835813046}
+{"call": 10432, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c(O)c1", "score": -1.1256916522979736, "best_so_far": -0.0064347474835813046}
+{"call": 10433, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCCN2C(N)=O)cc1F", "score": -1.0108083486557007, "best_so_far": -0.0064347474835813046}
+{"call": 10434, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1", "score": -1.059038519859314, "best_so_far": -0.0064347474835813046}
+{"call": 10435, "smiles": "Cc1cccc(CNC(=O)N2CCC3(CCOCC3)C2)c1", "score": -1.5673131942749023, "best_so_far": -0.0064347474835813046}
+{"call": 10436, "smiles": "Cc1cccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)c1", "score": -1.0067787170410156, "best_so_far": -0.0064347474835813046}
+{"call": 10437, "smiles": "Cc1cccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1", "score": -1.2598097324371338, "best_so_far": -0.0064347474835813046}
+{"call": 10438, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1693825721740723, "best_so_far": -0.0064347474835813046}
+{"call": 10439, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(N)c3)cc2[nH]1", "score": -0.9624099135398865, "best_so_far": -0.0064347474835813046}
+{"call": 10440, "smiles": "C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1", "score": -1.4582778215408325, "best_so_far": -0.0064347474835813046}
+{"call": 10441, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(O)cc2)C1)c1ccccc1Cl", "score": -1.1004647016525269, "best_so_far": -0.0064347474835813046}
+{"call": 10442, "smiles": "O=C(Nc1nc2ccccc2o1)c1ccn(C2CCCCC2)n1", "score": -1.0402015447616577, "best_so_far": -0.0064347474835813046}
+{"call": 10443, "smiles": "Cc1ccc(-c2ccc(OCc3cccc(N)c3)cc2)cc1", "score": -1.3698961734771729, "best_so_far": -0.0064347474835813046}
+{"call": 10444, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0355619192123413, "best_so_far": -0.0064347474835813046}
+{"call": 10445, "smiles": "COc1ccc(-c2noc(C[NH+]3C[C@@H](C)O[C@H](C)C3)n2)cc1", "score": -1.244665503501892, "best_so_far": -0.0064347474835813046}
+{"call": 10446, "smiles": "COc1ccccc1CC(C)(C)C(=O)NC1CC[NH2+]CC1", "score": -1.5118701457977295, "best_so_far": -0.0064347474835813046}
+{"call": 10447, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2511714696884155, "best_so_far": -0.0064347474835813046}
+{"call": 10448, "smiles": "C[NH+]1CCN(c2ccc(COc3ccc(Cl)cc3)cc2)CC1", "score": -1.1870349645614624, "best_so_far": -0.0064347474835813046}
+{"call": 10449, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[NH+](C2CCOCC2)CC1", "score": -1.4188828468322754, "best_so_far": -0.0064347474835813046}
+{"call": 10450, "smiles": "Cc1cccc(C[C@@H](O)CNC(=O)c2cccc(F)c2)c1", "score": -1.5488029718399048, "best_so_far": -0.0064347474835813046}
+{"call": 10451, "smiles": "N#Cc1cccc(NC(=O)COc2ccc(Br)cc2)c1", "score": -1.479264259338379, "best_so_far": -0.0064347474835813046}
+{"call": 10452, "smiles": "Cc1cc(F)ccc1NC(=O)[C@H]1CCCC[C@@H]1c1ccccc1", "score": -0.9935770630836487, "best_so_far": -0.0064347474835813046}
+{"call": 10453, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2502869367599487, "best_so_far": -0.0064347474835813046}
+{"call": 10454, "smiles": "O=c1c(Br)cc(=O)n(-c2ccc(Cl)cc2)n1Cc1ccccc1", "score": -0.7700237035751343, "best_so_far": -0.0064347474835813046}
+{"call": 10455, "smiles": "CCCCC(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1", "score": -1.61564302444458, "best_so_far": -0.0064347474835813046}
+{"call": 10456, "smiles": "CC1CCC(C(C)NC(=O)CCc2ccc(F)cc2)CC1", "score": -1.3352147340774536, "best_so_far": -0.0064347474835813046}
+{"call": 10457, "smiles": "Cc1ccc(NC(=O)NOCc2ccc(F)cc2)c(F)c1", "score": -1.3129178285598755, "best_so_far": -0.0064347474835813046}
+{"call": 10458, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.5475090742111206, "best_so_far": -0.0064347474835813046}
+{"call": 10459, "smiles": "Oc1ccc(COc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.315291404724121, "best_so_far": -0.0064347474835813046}
+{"call": 10460, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.2731684446334839, "best_so_far": -0.0064347474835813046}
+{"call": 10461, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1381285190582275, "best_so_far": -0.0064347474835813046}
+{"call": 10462, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(I)c1", "score": -1.0223785638809204, "best_so_far": -0.0064347474835813046}
+{"call": 10463, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.1462091207504272, "best_so_far": -0.0064347474835813046}
+{"call": 10464, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(I)cc1", "score": -0.9605453014373779, "best_so_far": -0.0064347474835813046}
+{"call": 10465, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)no1", "score": -1.1136428117752075, "best_so_far": -0.0064347474835813046}
+{"call": 10466, "smiles": "Cc1cc(C)cc(C(=O)NCc2ccc3n[nH]nc3c2)c1", "score": -0.9217528700828552, "best_so_far": -0.0064347474835813046}
+{"call": 10467, "smiles": "Cc1ccc(-c2ccc(C(=O)Nc3ccn(C)n3)s2)cc1", "score": -1.0707340240478516, "best_so_far": -0.0064347474835813046}
+{"call": 10468, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2F)C1)c1ccccc1", "score": -1.0687482357025146, "best_so_far": -0.0064347474835813046}
+{"call": 10469, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.1099793910980225, "best_so_far": -0.0064347474835813046}
+{"call": 10470, "smiles": "CCN1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.0526970624923706, "best_so_far": -0.0064347474835813046}
+{"call": 10471, "smiles": "c1ccc(N2CCN(Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.133095145225525, "best_so_far": -0.0064347474835813046}
+{"call": 10472, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1344776153564453, "best_so_far": -0.0064347474835813046}
+{"call": 10473, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)CCO3)c(C)n1", "score": -0.9715434312820435, "best_so_far": -0.0064347474835813046}
+{"call": 10474, "smiles": "CC1(C)Cc2ccc(C(=O)N[C@H]3COc4ccccc4C3)cc2C1", "score": -0.9265878200531006, "best_so_far": -0.0064347474835813046}
+{"call": 10475, "smiles": "CC(C)C(=O)N1CCC(NC(=O)[C@H]2CC[C@H](C)C2)CC1", "score": -1.1265584230422974, "best_so_far": -0.0064347474835813046}
+{"call": 10476, "smiles": "O=C(N[C@@H]1CCC[C@H]1C(=O)[O-])c1ccc2c(c1)CCC2", "score": -1.238123893737793, "best_so_far": -0.0064347474835813046}
+{"call": 10477, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5033066272735596, "best_so_far": -0.0064347474835813046}
+{"call": 10478, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5316882729530334, "best_so_far": -0.0064347474835813046}
+{"call": 10479, "smiles": "O=C(c1ccccc1Br)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -0.8886660933494568, "best_so_far": -0.0064347474835813046}
+{"call": 10480, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5970889329910278, "best_so_far": -0.0064347474835813046}
+{"call": 10481, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccccc1N1CCCC1=O", "score": -1.0283159017562866, "best_so_far": -0.0064347474835813046}
+{"call": 10482, "smiles": "Cc1cccnc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.9603720903396606, "best_so_far": -0.0064347474835813046}
+{"call": 10483, "smiles": "C[C@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9445514678955078, "best_so_far": -0.0064347474835813046}
+{"call": 10484, "smiles": "Cc1cc([C@H]2CCCCO2)ccc1NC(=O)c1cccc(Br)c1", "score": -0.9962772130966187, "best_so_far": -0.0064347474835813046}
+{"call": 10485, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5301651954650879, "best_so_far": -0.0064347474835813046}
+{"call": 10486, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2c1", "score": -0.5963624715805054, "best_so_far": -0.0064347474835813046}
+{"call": 10487, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.641167163848877, "best_so_far": -0.0064347474835813046}
+{"call": 10488, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846681594848633, "best_so_far": -0.0064347474835813046}
+{"call": 10489, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3744794726371765, "best_so_far": -0.0064347474835813046}
+{"call": 10490, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38819172978401184, "best_so_far": -0.0064347474835813046}
+{"call": 10491, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1885234117507935, "best_so_far": -0.0064347474835813046}
+{"call": 10492, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.27786216139793396, "best_so_far": -0.0064347474835813046}
+{"call": 10493, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5329121351242065, "best_so_far": -0.0064347474835813046}
+{"call": 10494, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.181672215461731, "best_so_far": -0.0064347474835813046}
+{"call": 10495, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.1252154111862183, "best_so_far": -0.0064347474835813046}
+{"call": 10496, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.7615780830383301, "best_so_far": -0.0064347474835813046}
+{"call": 10497, "smiles": "O=C1[C@@H](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.4934498071670532, "best_so_far": -0.0064347474835813046}
+{"call": 10498, "smiles": "Brc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.109305500984192, "best_so_far": -0.0064347474835813046}
+{"call": 10499, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1cccc(Br)c1", "score": -1.308214783668518, "best_so_far": -0.0064347474835813046}
+{"call": 10500, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)C2=O)cc1", "score": -1.526930332183838, "best_so_far": -0.0064347474835813046}
+{"call": 10501, "smiles": "O=C(c1ncccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -0.9144551753997803, "best_so_far": -0.0064347474835813046}
+{"call": 10502, "smiles": "Nc1ccccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0317445993423462, "best_so_far": -0.0064347474835813046}
+{"call": 10503, "smiles": "O=C(c1cc(F)ccc1F)N1CCC(Oc2ccccc2)CC1", "score": -1.0831317901611328, "best_so_far": -0.0064347474835813046}
+{"call": 10504, "smiles": "O=C(c1ncccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "score": -0.9743452668190002, "best_so_far": -0.0064347474835813046}
+{"call": 10505, "smiles": "CC(=O)N1CCC(NC(=O)c2cc(F)cc(F)c2)CC1", "score": -1.0816013813018799, "best_so_far": -0.0064347474835813046}
+{"call": 10506, "smiles": "O=C1COc2cc(NC(=O)c3cc(Cl)c(F)cc3F)ccc2N1", "score": -0.46095529198646545, "best_so_far": -0.0064347474835813046}
+{"call": 10507, "smiles": "Cc1cc(Br)cc(C(=O)Nc2ccc3c(c2)CC(C)(C)O3)c1", "score": -0.9384066462516785, "best_so_far": -0.0064347474835813046}
+{"call": 10508, "smiles": "O=C(NC[C@H](O)c1cccc(F)c1)c1cc(F)cc(F)c1", "score": -1.0520180463790894, "best_so_far": -0.0064347474835813046}
+{"call": 10509, "smiles": "CC(=O)N1CCCC[C@H]1C(=O)Nc1ccc2c(c1)CCCC2", "score": -1.0205157995224, "best_so_far": -0.0064347474835813046}
+{"call": 10510, "smiles": "CC[NH+]1CCN(C(=O)Nc2ccc3c(c2)C[C@@H](C)C3)CC1", "score": -1.247545838356018, "best_so_far": -0.0064347474835813046}
+{"call": 10511, "smiles": "C[C@H](CNC(=O)c1ccc2c(c1)CCO2)[NH+]1CCCCC1", "score": -1.297510027885437, "best_so_far": -0.0064347474835813046}
+{"call": 10512, "smiles": "C[C@@H](CC[NH+]1CCOCC1)NC(=O)c1ccc2c(c1)CCCC2", "score": -1.2523720264434814, "best_so_far": -0.0064347474835813046}
+{"call": 10513, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8703504204750061, "best_so_far": -0.0064347474835813046}
+{"call": 10514, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.1497043371200562, "best_so_far": -0.0064347474835813046}
+{"call": 10515, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9889265894889832, "best_so_far": -0.0064347474835813046}
+{"call": 10516, "smiles": "O=C(N[C@H]1C[C@H](O)C1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1923713684082031, "best_so_far": -0.0064347474835813046}
+{"call": 10517, "smiles": "Cc1cc(Br)cc(C)c1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4378088116645813, "best_so_far": -0.0064347474835813046}
+{"call": 10518, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.4190010726451874, "best_so_far": -0.0064347474835813046}
+{"call": 10519, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3707805275917053, "best_so_far": -0.0064347474835813046}
+{"call": 10520, "smiles": "Cc1ccc2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5539581775665283, "best_so_far": -0.0064347474835813046}
+{"call": 10521, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(O)cc2)CC1", "score": -0.623058557510376, "best_so_far": -0.0064347474835813046}
+{"call": 10522, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846763253211975, "best_so_far": -0.0064347474835813046}
+{"call": 10523, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5664781928062439, "best_so_far": -0.0064347474835813046}
+{"call": 10524, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4ccccc34)CC2)cc1", "score": -0.7295764088630676, "best_so_far": -0.0064347474835813046}
+{"call": 10525, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4cccnc34)CC2)cc1", "score": -0.5389391183853149, "best_so_far": -0.0064347474835813046}
+{"call": 10526, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8256130218505859, "best_so_far": -0.0064347474835813046}
+{"call": 10527, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3927013576030731, "best_so_far": -0.0064347474835813046}
+{"call": 10528, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.47071734070777893, "best_so_far": -0.0064347474835813046}
+{"call": 10529, "smiles": "Nc1cc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)cc1F", "score": -0.4345904588699341, "best_so_far": -0.0064347474835813046}
+{"call": 10530, "smiles": "Cc1cc(C)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)cc1C", "score": -0.6469852924346924, "best_so_far": -0.0064347474835813046}
+{"call": 10531, "smiles": "Cc1cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c(C)cc1Cl", "score": -0.501739501953125, "best_so_far": -0.0064347474835813046}
+{"call": 10532, "smiles": "Cn1c(=O)oc2cc(NC(=O)c3cc(F)c(F)cc3F)ccc21", "score": -0.36455845832824707, "best_so_far": -0.0064347474835813046}
+{"call": 10533, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4596204161643982, "best_so_far": -0.0064347474835813046}
+{"call": 10534, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3914619982242584, "best_so_far": -0.0064347474835813046}
+{"call": 10535, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.8615848422050476, "best_so_far": -0.0064347474835813046}
+{"call": 10536, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5909648537635803, "best_so_far": -0.0064347474835813046}
+{"call": 10537, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6974110007286072, "best_so_far": -0.0064347474835813046}
+{"call": 10538, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5305588841438293, "best_so_far": -0.0064347474835813046}
+{"call": 10539, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(Cl)c(O)c(Cl)c3)CC2)cc1", "score": -0.476704865694046, "best_so_far": -0.0064347474835813046}
+{"call": 10540, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40860825777053833, "best_so_far": -0.0064347474835813046}
+{"call": 10541, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5389613509178162, "best_so_far": -0.0064347474835813046}
+{"call": 10542, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.396078497171402, "best_so_far": -0.0064347474835813046}
+{"call": 10543, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39406776428222656, "best_so_far": -0.0064347474835813046}
+{"call": 10544, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8814224004745483, "best_so_far": -0.0064347474835813046}
+{"call": 10545, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.820692241191864, "best_so_far": -0.0064347474835813046}
+{"call": 10546, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842470526695251, "best_so_far": -0.0064347474835813046}
+{"call": 10547, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.61637282371521, "best_so_far": -0.0064347474835813046}
+{"call": 10548, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(O)cc2)CC1", "score": -0.654035747051239, "best_so_far": -0.0064347474835813046}
+{"call": 10549, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.0389344692230225, "best_so_far": -0.0064347474835813046}
+{"call": 10550, "smiles": "O=C(NCc1ccc(O)c(O)c1)c1ccc2cn[nH]c2c1", "score": -1.1239484548568726, "best_so_far": -0.0064347474835813046}
+{"call": 10551, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(O)cc2)C1", "score": -1.4918947219848633, "best_so_far": -0.0064347474835813046}
+{"call": 10552, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "score": -1.0797829627990723, "best_so_far": -0.0064347474835813046}
+{"call": 10553, "smiles": "Cc1cccc(C[C@H]2CCCCN2C(=O)c2cccnc2C)c1", "score": -1.0672236680984497, "best_so_far": -0.0064347474835813046}
+{"call": 10554, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3nccnc3C)CC2)cc1", "score": -0.9293460845947266, "best_so_far": -0.0064347474835813046}
+{"call": 10555, "smiles": "O=C(NCc1ccccc1)C1=COCCO1", "score": -1.7801097631454468, "best_so_far": -0.0064347474835813046}
+{"call": 10556, "smiles": "Cc1cc(CNc2ccccc2Cl)nn1-c1ccc(Cl)cc1", "score": -0.7537699937820435, "best_so_far": -0.0064347474835813046}
+{"call": 10557, "smiles": "Fc1ccc(-c2nc(COc3ccc(Br)cc3F)no2)cc1", "score": -0.8144120573997498, "best_so_far": -0.0064347474835813046}
+{"call": 10558, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5480622053146362, "best_so_far": -0.0064347474835813046}
+{"call": 10559, "smiles": "CCN1CCC(C(=O)N2CCC(c3ccc(F)cc3)CC2)CC1", "score": -0.9364256262779236, "best_so_far": -0.0064347474835813046}
+{"call": 10560, "smiles": "O=C(c1ccc(Br)cc1)N1CCC[NH+](Cc2ccccc2)CC1", "score": -1.3901443481445312, "best_so_far": -0.0064347474835813046}
+{"call": 10561, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.5584969520568848, "best_so_far": -0.0064347474835813046}
+{"call": 10562, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9049999713897705, "best_so_far": -0.0064347474835813046}
+{"call": 10563, "smiles": "O=C(COc1ccc(-c2ccccc2)cc1)N1CCC[C@@H](F)C1", "score": -1.3390324115753174, "best_so_far": -0.0064347474835813046}
+{"call": 10564, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.1004170179367065, "best_so_far": -0.0064347474835813046}
+{"call": 10565, "smiles": "O=C(Cc1ccccc1F)NC1CCN(c2ccccc2)CC1", "score": -1.2677081823349, "best_so_far": -0.0064347474835813046}
+{"call": 10566, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700063705444336, "best_so_far": -0.0064347474835813046}
+{"call": 10567, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.2426791191101074, "best_so_far": -0.0064347474835813046}
+{"call": 10568, "smiles": "CC(C)(O)CNC(=O)N1CCC[C@@H](c2ccc(O)cc2)C1", "score": -1.4982236623764038, "best_so_far": -0.0064347474835813046}
+{"call": 10569, "smiles": "Nc1ncccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.8946822881698608, "best_so_far": -0.0064347474835813046}
+{"call": 10570, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)co1", "score": -1.3599433898925781, "best_so_far": -0.0064347474835813046}
+{"call": 10571, "smiles": "O=C(Cc1cccs1)Nc1nc(-c2cccc(Cl)c2)cs1", "score": -1.0275921821594238, "best_so_far": -0.0064347474835813046}
+{"call": 10572, "smiles": "O=CNCc1ccccc1", "score": -2.056274175643921, "best_so_far": -0.0064347474835813046}
+{"call": 10573, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.334601879119873, "best_so_far": -0.0064347474835813046}
+{"call": 10574, "smiles": "C[C@H]1CNCC[C@H]1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8280149102210999, "best_so_far": -0.0064347474835813046}
+{"call": 10575, "smiles": "Cc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.2628705501556396, "best_so_far": -0.0064347474835813046}
+{"call": 10576, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](C(F)(F)F)C2)c(F)c1", "score": -0.8142194747924805, "best_so_far": -0.0064347474835813046}
+{"call": 10577, "smiles": "CC(C)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1", "score": -1.4118107557296753, "best_so_far": -0.0064347474835813046}
+{"call": 10578, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846736431121826, "best_so_far": -0.0064347474835813046}
+{"call": 10579, "smiles": "CN1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "score": -1.154531478881836, "best_so_far": -0.0064347474835813046}
+{"call": 10580, "smiles": "CCN1CCC(NCc2ccc(F)cc2OC)CC1", "score": -1.473742961883545, "best_so_far": -0.0064347474835813046}
+{"call": 10581, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1947070360183716, "best_so_far": -0.0064347474835813046}
+{"call": 10582, "smiles": "Cc1cc(I)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -0.948464035987854, "best_so_far": -0.0064347474835813046}
+{"call": 10583, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.1491193771362305, "best_so_far": -0.0064347474835813046}
+{"call": 10584, "smiles": "Cc1ccc(N2CCN(C(=O)COc3ccccc3)CC2)cc1", "score": -1.4512979984283447, "best_so_far": -0.0064347474835813046}
+{"call": 10585, "smiles": "O=C(NCc1ccc(O)cc1F)c1ccc2c(c1)CCN2", "score": -0.983026921749115, "best_so_far": -0.0064347474835813046}
+{"call": 10586, "smiles": "O=C(c1ccc2ncc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.47496721148490906, "best_so_far": -0.0064347474835813046}
+{"call": 10587, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9110950231552124, "best_so_far": -0.0064347474835813046}
+{"call": 10588, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7979099750518799, "best_so_far": -0.0064347474835813046}
+{"call": 10589, "smiles": "c1ccc(C[NH+]2CC[C@]3(CC[NH+]3Cc3ccccc3)C2)cc1", "score": -1.5667856931686401, "best_so_far": -0.0064347474835813046}
+{"call": 10590, "smiles": "CN1CC[NH+](Cc2nc3ccccc3o2)C[C@]1(C)c1ccc(F)cc1", "score": -0.7924181818962097, "best_so_far": -0.0064347474835813046}
+{"call": 10591, "smiles": "Fc1ccc(CNCc2ccc3c(c2)OCCCO3)c(Cl)c1", "score": -1.0186123847961426, "best_so_far": -0.0064347474835813046}
+{"call": 10592, "smiles": "COc1ccc(-c2nn(C)nc2Cc2ccc(N)cc2)cc1", "score": -0.9468899965286255, "best_so_far": -0.0064347474835813046}
+{"call": 10593, "smiles": "O=C(Nc1ccccc1Cl)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.8833675384521484, "best_so_far": -0.0064347474835813046}
+{"call": 10594, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0521286725997925, "best_so_far": -0.0064347474835813046}
+{"call": 10595, "smiles": "C[NH+]1CCC(NC(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)CC1", "score": -0.9991179704666138, "best_so_far": -0.0064347474835813046}
+{"call": 10596, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -1.0757054090499878, "best_so_far": -0.0064347474835813046}
+{"call": 10597, "smiles": "Cc1ccc(-c2noc(COc3ccc([NH3+])cc3Cl)n2)cc1", "score": -0.9758391976356506, "best_so_far": -0.0064347474835813046}
+{"call": 10598, "smiles": "COc1ccc(CNC(=O)c2ccc(N)s2)cc1", "score": -1.560095191001892, "best_so_far": -0.0064347474835813046}
+{"call": 10599, "smiles": "O=C(CSc1nc2ccccc2s1)Nc1ccc(F)cc1", "score": -1.0224112272262573, "best_so_far": -0.0064347474835813046}
+{"call": 10600, "smiles": "Cc1ccc(NCc2cc(-c3ccc(F)cc3)no2)c(Cl)c1", "score": -1.0165361166000366, "best_so_far": -0.0064347474835813046}
+{"call": 10601, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9498335719108582, "best_so_far": -0.0064347474835813046}
+{"call": 10602, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)no1", "score": -1.1387646198272705, "best_so_far": -0.0064347474835813046}
+{"call": 10603, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(O)cc2)CC1", "score": -1.464134931564331, "best_so_far": -0.0064347474835813046}
+{"call": 10604, "smiles": "O=C(N[C@@H]1CCC[C@H](O)C1)c1ccc(-c2ccccc2O)cc1", "score": -1.179979920387268, "best_so_far": -0.0064347474835813046}
+{"call": 10605, "smiles": "Cc1ccccc1C(=O)N1CCC(Cc2ccc(N)cc2)CC1", "score": -1.1922566890716553, "best_so_far": -0.0064347474835813046}
+{"call": 10606, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.3018404245376587, "best_so_far": -0.0064347474835813046}
+{"call": 10607, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0971705913543701, "best_so_far": -0.0064347474835813046}
+{"call": 10608, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.0464802980422974, "best_so_far": -0.0064347474835813046}
+{"call": 10609, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1F", "score": -0.9642282724380493, "best_so_far": -0.0064347474835813046}
+{"call": 10610, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3N)CC2)c1", "score": -1.057106614112854, "best_so_far": -0.0064347474835813046}
+{"call": 10611, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9907945394515991, "best_so_far": -0.0064347474835813046}
+{"call": 10612, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.2206586599349976, "best_so_far": -0.0064347474835813046}
+{"call": 10613, "smiles": "O=C(c1c(O)cnc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.47483089566230774, "best_so_far": -0.0064347474835813046}
+{"call": 10614, "smiles": "CC(O)=Nc1ccc(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)cc1", "score": -0.8839294910430908, "best_so_far": -0.0064347474835813046}
+{"call": 10615, "smiles": "O=C(c1cc(F)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36236122250556946, "best_so_far": -0.0064347474835813046}
+{"call": 10616, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3255448341369629, "best_so_far": -0.0064347474835813046}
+{"call": 10617, "smiles": "CCc1cc(C[NH+]2CCN(c3ccc(Br)cc3)CC2)n(C)n1", "score": -0.8204123377799988, "best_so_far": -0.0064347474835813046}
+{"call": 10618, "smiles": "CC1(C)C[NH+](Cc2nc3ccccc3[nH]2)CCN1c1ccc(F)cc1", "score": -0.6709049940109253, "best_so_far": -0.0064347474835813046}
+{"call": 10619, "smiles": "Cc1ccc(-n2nc(C[NH+]3CCC(CO)CC3)cc2C)cc1", "score": -1.1120694875717163, "best_so_far": -0.0064347474835813046}
+{"call": 10620, "smiles": "CN1CC[NH+](Cc2nc3ccccc3[nH]2)C[C@@]1(C)c1ccc(F)cc1", "score": -0.7784984111785889, "best_so_far": -0.0064347474835813046}
+{"call": 10621, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(O)c3)CC2)c2ccccc2n1", "score": -0.5723643898963928, "best_so_far": -0.0064347474835813046}
+{"call": 10622, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5559401512145996, "best_so_far": -0.0064347474835813046}
+{"call": 10623, "smiles": "Cc1cccc(CN2CCN(C(=O)c3ccccc3)CC2)c1F", "score": -1.0529356002807617, "best_so_far": -0.0064347474835813046}
+{"call": 10624, "smiles": "Nc1cc([N+](=O)[O-])ccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7016360759735107, "best_so_far": -0.0064347474835813046}
+{"call": 10625, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9545586109161377, "best_so_far": -0.0064347474835813046}
+{"call": 10626, "smiles": "O=C(Nc1ccc(O)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -1.1980485916137695, "best_so_far": -0.0064347474835813046}
+{"call": 10627, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC[C@@H](Oc2ccccc2)C1", "score": -1.1418418884277344, "best_so_far": -0.0064347474835813046}
+{"call": 10628, "smiles": "O=C(Nc1ccccc1Br)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8452586531639099, "best_so_far": -0.0064347474835813046}
+{"call": 10629, "smiles": "O=C(Nc1ccccc1F)c1ccc(-c2ccc(F)cc2)nn1", "score": -0.818523645401001, "best_so_far": -0.0064347474835813046}
+{"call": 10630, "smiles": "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(Cl)nc1", "score": -1.2989000082015991, "best_so_far": -0.0064347474835813046}
+{"call": 10631, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.9778552651405334, "best_so_far": -0.0064347474835813046}
+{"call": 10632, "smiles": "Nc1ccc(C(=O)NC2(c3ccc(I)cc3)CCC2)cc1", "score": -1.106138825416565, "best_so_far": -0.0064347474835813046}
+{"call": 10633, "smiles": "COc1ccc(CCNCc2ccc(F)cc2)cc1", "score": -1.6584354639053345, "best_so_far": -0.0064347474835813046}
+{"call": 10634, "smiles": "COc1ccc(C[NH+]2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)cc1", "score": -1.4163810014724731, "best_so_far": -0.0064347474835813046}
+{"call": 10635, "smiles": "COc1ccc(C[NH+]2C[C@@H](O)C[C@@H]2c2ccc(C)cc2)cc1", "score": -1.3482136726379395, "best_so_far": -0.0064347474835813046}
+{"call": 10636, "smiles": "COc1ccc(C[NH+]2C[C@@H](O)C[C@H]2c2ccc(F)cc2)cc1", "score": -1.4152379035949707, "best_so_far": -0.0064347474835813046}
+{"call": 10637, "smiles": "O=C(c1cccc(O)c1O)N1CCN(Cc2ccccc2)CC1", "score": -1.1996954679489136, "best_so_far": -0.0064347474835813046}
+{"call": 10638, "smiles": "O=C(c1cc(F)ccc1Br)N1CCN(Cc2ccccc2)CC1", "score": -0.9376474022865295, "best_so_far": -0.0064347474835813046}
+{"call": 10639, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.3321497440338135, "best_so_far": -0.0064347474835813046}
+{"call": 10640, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1925386190414429, "best_so_far": -0.0064347474835813046}
+{"call": 10641, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9980385303497314, "best_so_far": -0.0064347474835813046}
+{"call": 10642, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)nc1", "score": -1.0358881950378418, "best_so_far": -0.0064347474835813046}
+{"call": 10643, "smiles": "O=C(N[C@H]1CCC[C@H](F)C1)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9874552488327026, "best_so_far": -0.0064347474835813046}
+{"call": 10644, "smiles": "O=C(NCC(O)=NCCc1ccc(Br)cc1)c1ccccc1", "score": -1.4348915815353394, "best_so_far": -0.0064347474835813046}
+{"call": 10645, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4140578806400299, "best_so_far": -0.0064347474835813046}
+{"call": 10646, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5418534278869629, "best_so_far": -0.0064347474835813046}
+{"call": 10647, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4598507881164551, "best_so_far": -0.0064347474835813046}
+{"call": 10648, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5556101202964783, "best_so_far": -0.0064347474835813046}
+{"call": 10649, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608343243598938, "best_so_far": -0.0064347474835813046}
+{"call": 10650, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5541642904281616, "best_so_far": -0.0064347474835813046}
+{"call": 10651, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45848023891448975, "best_so_far": -0.0064347474835813046}
+{"call": 10652, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084699034690857, "best_so_far": -0.0064347474835813046}
+{"call": 10653, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46085190773010254, "best_so_far": -0.0064347474835813046}
+{"call": 10654, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39081352949142456, "best_so_far": -0.0064347474835813046}
+{"call": 10655, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39405155181884766, "best_so_far": -0.0064347474835813046}
+{"call": 10656, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6046828031539917, "best_so_far": -0.0064347474835813046}
+{"call": 10657, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569670259952545, "best_so_far": -0.0064347474835813046}
+{"call": 10658, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40739211440086365, "best_so_far": -0.0064347474835813046}
+{"call": 10659, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.527359127998352, "best_so_far": -0.0064347474835813046}
+{"call": 10660, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34816819429397583, "best_so_far": -0.0064347474835813046}
+{"call": 10661, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1", "score": -0.38938894867897034, "best_so_far": -0.0064347474835813046}
+{"call": 10662, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.4904415011405945, "best_so_far": -0.0064347474835813046}
+{"call": 10663, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4615091383457184, "best_so_far": -0.0064347474835813046}
+{"call": 10664, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)c1", "score": -0.7132849097251892, "best_so_far": -0.0064347474835813046}
+{"call": 10665, "smiles": "Fc1ccc(-c2ccc3c(n2)C[NH+](Cc2nc4ccccc4[nH]2)CC3)cc1", "score": -0.3587648272514343, "best_so_far": -0.0064347474835813046}
+{"call": 10666, "smiles": "Fc1ccc(-c2ncc3c(n2)CC[NH+](Cc2nc4ccccc4[nH]2)C3)cc1", "score": -0.24289719760417938, "best_so_far": -0.0064347474835813046}
+{"call": 10667, "smiles": "Fc1ccc(N2CC3(CC[NH+](Cc4nc5ccccc5[nH]4)C3)C2)cc1", "score": -0.843411922454834, "best_so_far": -0.0064347474835813046}
+{"call": 10668, "smiles": "C[C@H]1CC[NH+](Cc2nc3ccccc3[nH]2)C[C@]1(C)c1ccc(F)cc1", "score": -0.756183922290802, "best_so_far": -0.0064347474835813046}
+{"call": 10669, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.4473854899406433, "best_so_far": -0.0064347474835813046}
+{"call": 10670, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2574518024921417, "best_so_far": -0.0064347474835813046}
+{"call": 10671, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39200615882873535, "best_so_far": -0.0064347474835813046}
+{"call": 10672, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.46139371395111084, "best_so_far": -0.0064347474835813046}
+{"call": 10673, "smiles": "Fc1ccc(-c2ncc3c(n2)C[NH+](Cc2nc4ccccc4s2)CC3)cc1", "score": -0.24151387810707092, "best_so_far": -0.0064347474835813046}
+{"call": 10674, "smiles": "Fc1ccc(-c2ccc3c(n2)C[NH+](Cc2nc4ccccc4[nH]2)CC3)cc1", "score": -0.44557657837867737, "best_so_far": -0.0064347474835813046}
+{"call": 10675, "smiles": "Fc1ccc(N2CC[C@]23CC[NH+](Cc2nc4ccccc4s2)C3)cc1", "score": -0.6744586825370789, "best_so_far": -0.0064347474835813046}
+{"call": 10676, "smiles": "Fc1ccc([C@H]2CC[C@]23CC[NH+](Cc2nc4ccccc4[nH]2)C3)cc1", "score": -0.8560771346092224, "best_so_far": -0.0064347474835813046}
+{"call": 10677, "smiles": "C[C@@H]1CN(c2ccccc2)CC[C@H]1NC(=O)c1ccc(Cl)nc1", "score": -0.8723753690719604, "best_so_far": -0.0064347474835813046}
+{"call": 10678, "smiles": "C[C@@H]1CN(Cc2ccc(F)cc2)C[C@H](Cc2ccccc2)O1", "score": -1.4965482950210571, "best_so_far": -0.0064347474835813046}
+{"call": 10679, "smiles": "Fc1ccc([C@@H]2C[C@H]([NH2+]Cc3ccc(Br)cc3)CCO2)cc1", "score": -1.1866331100463867, "best_so_far": -0.0064347474835813046}
+{"call": 10680, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2occc2c1", "score": -0.9173685312271118, "best_so_far": -0.0064347474835813046}
+{"call": 10681, "smiles": "Nc1ccc(CNC(=O)Cc2nc3ccccc3o2)cc1", "score": -1.3504866361618042, "best_so_far": -0.0064347474835813046}
+{"call": 10682, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8844567537307739, "best_so_far": -0.0064347474835813046}
+{"call": 10683, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(CC[NH+]2CCCCC2)CC1", "score": -1.1634548902511597, "best_so_far": -0.0064347474835813046}
+{"call": 10684, "smiles": "O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1", "score": -1.2026461362838745, "best_so_far": -0.0064347474835813046}
+{"call": 10685, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "score": -1.2205703258514404, "best_so_far": -0.0064347474835813046}
+{"call": 10686, "smiles": "Cc1ccc(O)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1", "score": -1.2167258262634277, "best_so_far": -0.0064347474835813046}
+{"call": 10687, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1817967891693115, "best_so_far": -0.0064347474835813046}
+{"call": 10688, "smiles": "O=C([C@H](O)Cc1ccccc1)N1CCC(c2ccccc2)CC1", "score": -1.441199541091919, "best_so_far": -0.0064347474835813046}
+{"call": 10689, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1cccc(F)c1", "score": -1.1020748615264893, "best_so_far": -0.0064347474835813046}
+{"call": 10690, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.03153395652771, "best_so_far": -0.0064347474835813046}
+{"call": 10691, "smiles": "CC(=O)N1CCC(C)(NC(=O)c2ccc(N)cc2)CC1", "score": -1.3430211544036865, "best_so_far": -0.0064347474835813046}
+{"call": 10692, "smiles": "C[C@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.4160505533218384, "best_so_far": -0.0064347474835813046}
+{"call": 10693, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)C(C)(C)C2)cc1", "score": -0.9317402243614197, "best_so_far": -0.0064347474835813046}
+{"call": 10694, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(F)c3)cc2s1", "score": -0.8657967448234558, "best_so_far": -0.0064347474835813046}
+{"call": 10695, "smiles": "CCN1CCN(C(=O)CCOCc2ccccc2)CC1", "score": -1.6777478456497192, "best_so_far": -0.0064347474835813046}
+{"call": 10696, "smiles": "O=C(Cc1ccc2c(c1)CCC2)NCCc1ccccc1", "score": -1.5331779718399048, "best_so_far": -0.0064347474835813046}
+{"call": 10697, "smiles": "Clc1ccc(-c2noc(CCOc3ccc(Br)cc3)n2)cc1", "score": -1.0373955965042114, "best_so_far": -0.0064347474835813046}
+{"call": 10698, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -1.0016779899597168, "best_so_far": -0.0064347474835813046}
+{"call": 10699, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CCc3ccccc3)CC2)cn1", "score": -1.307526707649231, "best_so_far": -0.0064347474835813046}
+{"call": 10700, "smiles": "C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)[NH+]1CCN(C)CC1", "score": -0.7995256185531616, "best_so_far": -0.0064347474835813046}
+{"call": 10701, "smiles": "O=C(NC[C@@H](O)c1cccc(F)c1)c1ccc(F)c(F)c1", "score": -1.0234088897705078, "best_so_far": -0.0064347474835813046}
+{"call": 10702, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1", "score": -1.0588960647583008, "best_so_far": -0.0064347474835813046}
+{"call": 10703, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(Br)c1", "score": -1.4255303144454956, "best_so_far": -0.0064347474835813046}
+{"call": 10704, "smiles": "Cc1ccc([C@H]([NH3+])CC(=O)NCc2ccc(Br)cc2)cc1", "score": -1.2804287672042847, "best_so_far": -0.0064347474835813046}
+{"call": 10705, "smiles": "Cc1ccc(N2CCC(OCc3ccc(F)cc3)CC2)nc1", "score": -1.3705538511276245, "best_so_far": -0.0064347474835813046}
+{"call": 10706, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.441874623298645, "best_so_far": -0.0064347474835813046}
+{"call": 10707, "smiles": "O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8710891604423523, "best_so_far": -0.0064347474835813046}
+{"call": 10708, "smiles": "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.1783431768417358, "best_so_far": -0.0064347474835813046}
+{"call": 10709, "smiles": "C[C@H](C(=O)NCc1ccc(F)cc1Cl)[NH+]1CCN(C)CC1", "score": -0.9339773058891296, "best_so_far": -0.0064347474835813046}
+{"call": 10710, "smiles": "C[C@H](C(=O)Nc1ccccc1)[NH+]1CCN(c2ccccc2)CC1", "score": -1.4303492307662964, "best_so_far": -0.0064347474835813046}
+{"call": 10711, "smiles": "Cc1cc(F)ccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1", "score": -1.0913714170455933, "best_so_far": -0.0064347474835813046}
+{"call": 10712, "smiles": "C[C@@H](Oc1ccc(F)cc1Cl)C(=O)Nc1ccc(Cl)cc1", "score": -0.9160657525062561, "best_so_far": -0.0064347474835813046}
+{"call": 10713, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nn1", "score": -0.7714208960533142, "best_so_far": -0.0064347474835813046}
+{"call": 10714, "smiles": "O=C(NCc1nc2ccccc2s1)N1CCC2(CCC2)C1", "score": -1.0680973529815674, "best_so_far": -0.0064347474835813046}
+{"call": 10715, "smiles": "Cc1nsc(N2CC[C@@H](NC(=O)c3ccc(Cl)cc3)C2)n1", "score": -0.8400645852088928, "best_so_far": -0.0064347474835813046}
+{"call": 10716, "smiles": "O=C(Nc1ccccc1I)N1CCOC[C@H]1c1ccc(F)cc1", "score": -0.9395795464515686, "best_so_far": -0.0064347474835813046}
+{"call": 10717, "smiles": "C[C@@H]1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9678207039833069, "best_so_far": -0.0064347474835813046}
+{"call": 10718, "smiles": "C[C@@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc([O-])cc1", "score": -1.231148362159729, "best_so_far": -0.0064347474835813046}
+{"call": 10719, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.9907124042510986, "best_so_far": -0.0064347474835813046}
+{"call": 10720, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)on1", "score": -1.3357049226760864, "best_so_far": -0.0064347474835813046}
+{"call": 10721, "smiles": "Cc1cccc(N2CC[C@@H](C(=O)Nc3nnc(C)s3)C2)c1", "score": -0.8458706736564636, "best_so_far": -0.0064347474835813046}
+{"call": 10722, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.8366140723228455, "best_so_far": -0.0064347474835813046}
+{"call": 10723, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.089377522468567, "best_so_far": -0.0064347474835813046}
+{"call": 10724, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3598581552505493, "best_so_far": -0.0064347474835813046}
+{"call": 10725, "smiles": "O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.4074798822402954, "best_so_far": -0.0064347474835813046}
+{"call": 10726, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.286348819732666, "best_so_far": -0.0064347474835813046}
+{"call": 10727, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2871915102005005, "best_so_far": -0.0064347474835813046}
+{"call": 10728, "smiles": "Fc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.1734488010406494, "best_so_far": -0.0064347474835813046}
+{"call": 10729, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.964984655380249, "best_so_far": -0.0064347474835813046}
+{"call": 10730, "smiles": "N#Cc1ccc(NC(=O)c2csc(-c3ccccc3)n2)cc1", "score": -1.1576229333877563, "best_so_far": -0.0064347474835813046}
+{"call": 10731, "smiles": "NC(=O)C[NH+]1CCC[C@@H](NC(=O)c2cc3ccccc3s2)C1", "score": -1.06075119972229, "best_so_far": -0.0064347474835813046}
+{"call": 10732, "smiles": "O=C([O-])C[NH+]1CCC(NC(=O)c2ccc3nc[nH]c3c2)CC1", "score": -1.2396245002746582, "best_so_far": -0.0064347474835813046}
+{"call": 10733, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0971397161483765, "best_so_far": -0.0064347474835813046}
+{"call": 10734, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.7967983484268188, "best_so_far": -0.0064347474835813046}
+{"call": 10735, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1084394454956055, "best_so_far": -0.0064347474835813046}
+{"call": 10736, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.107513666152954, "best_so_far": -0.0064347474835813046}
+{"call": 10737, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.005551815032959, "best_so_far": -0.0064347474835813046}
+{"call": 10738, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Br", "score": -0.4792211651802063, "best_so_far": -0.0064347474835813046}
+{"call": 10739, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc[nH]2)CC1", "score": -1.1177587509155273, "best_so_far": -0.0064347474835813046}
+{"call": 10740, "smiles": "O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1", "score": -0.9849866628646851, "best_so_far": -0.0064347474835813046}
+{"call": 10741, "smiles": "O=C(c1ccccc1)N1CCN(CC(O)c2ccccc2)CC1", "score": -1.4820421934127808, "best_so_far": -0.0064347474835813046}
+{"call": 10742, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.1354522705078125, "best_so_far": -0.0064347474835813046}
+{"call": 10743, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.0456478595733643, "best_so_far": -0.0064347474835813046}
+{"call": 10744, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.574901819229126, "best_so_far": -0.0064347474835813046}
+{"call": 10745, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(F)c1", "score": -1.0368316173553467, "best_so_far": -0.0064347474835813046}
+{"call": 10746, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9022976160049438, "best_so_far": -0.0064347474835813046}
+{"call": 10747, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0855276584625244, "best_so_far": -0.0064347474835813046}
+{"call": 10748, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0993030071258545, "best_so_far": -0.0064347474835813046}
+{"call": 10749, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(N)cc2)CC1", "score": -1.048687219619751, "best_so_far": -0.0064347474835813046}
+{"call": 10750, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9959397912025452, "best_so_far": -0.0064347474835813046}
+{"call": 10751, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.109512209892273, "best_so_far": -0.0064347474835813046}
+{"call": 10752, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)no1", "score": -0.9992754459381104, "best_so_far": -0.0064347474835813046}
+{"call": 10753, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)no1", "score": -1.1025104522705078, "best_so_far": -0.0064347474835813046}
+{"call": 10754, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2390117645263672, "best_so_far": -0.0064347474835813046}
+{"call": 10755, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3775261640548706, "best_so_far": -0.0064347474835813046}
+{"call": 10756, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.2022218704223633, "best_so_far": -0.0064347474835813046}
+{"call": 10757, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.000162124633789, "best_so_far": -0.0064347474835813046}
+{"call": 10758, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2Cl)C1)c1ccc(Br)cc1", "score": -0.7902361154556274, "best_so_far": -0.0064347474835813046}
+{"call": 10759, "smiles": "Cc1csc(N2CC[C@@H](NC(=O)c3ccc(F)cc3)C2)n1", "score": -0.9448607563972473, "best_so_far": -0.0064347474835813046}
+{"call": 10760, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.914973795413971, "best_so_far": -0.0064347474835813046}
+{"call": 10761, "smiles": "Cc1ccc(C(=O)NC2CC(c3cccc(F)c3)C2)cn1", "score": -1.0608323812484741, "best_so_far": -0.0064347474835813046}
+{"call": 10762, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -1.0347695350646973, "best_so_far": -0.0064347474835813046}
+{"call": 10763, "smiles": "[NH3+]c1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)s1", "score": -0.9170469641685486, "best_so_far": -0.0064347474835813046}
+{"call": 10764, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2cccc(F)c2)nn1", "score": -0.8851820826530457, "best_so_far": -0.0064347474835813046}
+{"call": 10765, "smiles": "Cc1cc(O)ccc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1", "score": -1.1457951068878174, "best_so_far": -0.0064347474835813046}
+{"call": 10766, "smiles": "Cc1ccc(NC(=O)[C@@H](C)Sc2ccc(Br)cc2)c(F)c1", "score": -0.8695764541625977, "best_so_far": -0.0064347474835813046}
+{"call": 10767, "smiles": "C[C@@H](Oc1ccc(Br)cc1)C(=O)NC1CC(C)(C)C1", "score": -1.4210604429244995, "best_so_far": -0.0064347474835813046}
+{"call": 10768, "smiles": "C[C@H](C(=O)NCc1ccc(Br)cc1)[NH+]1CCCO[C@@H](C)C1", "score": -1.3120800256729126, "best_so_far": -0.0064347474835813046}
+{"call": 10769, "smiles": "Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1", "score": -1.1050703525543213, "best_so_far": -0.0064347474835813046}
+{"call": 10770, "smiles": "Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)c(Cl)c1", "score": -0.9849872589111328, "best_so_far": -0.0064347474835813046}
+{"call": 10771, "smiles": "CC1CC[NH+]([C@H](C)C(=O)NCc2ccc(F)cc2Br)CC1", "score": -0.7600215077400208, "best_so_far": -0.0064347474835813046}
+{"call": 10772, "smiles": "Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)c(F)c1", "score": -1.1767362356185913, "best_so_far": -0.0064347474835813046}
+{"call": 10773, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273555517196655, "best_so_far": -0.0064347474835813046}
+{"call": 10774, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc([NH3+])cc4)CC3)ccc2c1", "score": -0.727134644985199, "best_so_far": -0.0064347474835813046}
+{"call": 10775, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.494854211807251, "best_so_far": -0.0064347474835813046}
+{"call": 10776, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.962785542011261, "best_so_far": -0.0064347474835813046}
+{"call": 10777, "smiles": "C[C@H](C(=O)NCc1ccc(F)cc1Cl)[NH+]1CCN(C)CC1", "score": -0.9255599975585938, "best_so_far": -0.0064347474835813046}
+{"call": 10778, "smiles": "C[C@H]1CCC[NH+]([C@H](C)C(=O)NCc2ccc(Br)cc2Cl)C1", "score": -0.7369471192359924, "best_so_far": -0.0064347474835813046}
+{"call": 10779, "smiles": "C[C@H](C(=O)NCc1ccc(F)cc1F)[NH+]1CCN(C)CC1", "score": -0.9825757741928101, "best_so_far": -0.0064347474835813046}
+{"call": 10780, "smiles": "CC1CC[NH+]([C@H](C)C(=O)NCc2ccc(Br)cc2O)CC1", "score": -0.9738838076591492, "best_so_far": -0.0064347474835813046}
+{"call": 10781, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(O)cc1", "score": -1.0635703802108765, "best_so_far": -0.0064347474835813046}
+{"call": 10782, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2F)C1)c1ccc(Cl)cc1", "score": -1.0093715190887451, "best_so_far": -0.0064347474835813046}
+{"call": 10783, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)cc1", "score": -1.0704381465911865, "best_so_far": -0.0064347474835813046}
+{"call": 10784, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3F)C2)cc1", "score": -1.1355478763580322, "best_so_far": -0.0064347474835813046}
+{"call": 10785, "smiles": "Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)c(C)c1", "score": -1.2286911010742188, "best_so_far": -0.0064347474835813046}
+{"call": 10786, "smiles": "C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1F", "score": -1.0256060361862183, "best_so_far": -0.0064347474835813046}
+{"call": 10787, "smiles": "Cc1ccc(NC(=O)[C@@H](C)Sc2ccc(F)cc2)c(C)c1", "score": -1.020445704460144, "best_so_far": -0.0064347474835813046}
+{"call": 10788, "smiles": "C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(F)cc1Cl", "score": -1.0302788019180298, "best_so_far": -0.0064347474835813046}
+{"call": 10789, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Br", "score": -0.8677765130996704, "best_so_far": -0.0064347474835813046}
+{"call": 10790, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1O", "score": -1.066595196723938, "best_so_far": -0.0064347474835813046}
+{"call": 10791, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9791507124900818, "best_so_far": -0.0064347474835813046}
+{"call": 10792, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -0.9070687890052795, "best_so_far": -0.0064347474835813046}
+{"call": 10793, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8721306920051575, "best_so_far": -0.0064347474835813046}
+{"call": 10794, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "score": -0.8754634261131287, "best_so_far": -0.0064347474835813046}
+{"call": 10795, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9898460507392883, "best_so_far": -0.0064347474835813046}
+{"call": 10796, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9775781631469727, "best_so_far": -0.0064347474835813046}
+{"call": 10797, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7901113033294678, "best_so_far": -0.0064347474835813046}
+{"call": 10798, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9638143181800842, "best_so_far": -0.0064347474835813046}
+{"call": 10799, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9103348255157471, "best_so_far": -0.0064347474835813046}
+{"call": 10800, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7895047068595886, "best_so_far": -0.0064347474835813046}
+{"call": 10801, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(Cl)c2)o1", "score": -1.2293540239334106, "best_so_far": -0.0064347474835813046}
+{"call": 10802, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2cccc(Cl)c2)o1", "score": -1.3575730323791504, "best_so_far": -0.0064347474835813046}
+{"call": 10803, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2cccc(F)c2)[nH]1", "score": -1.221027135848999, "best_so_far": -0.0064347474835813046}
+{"call": 10804, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(Cl)c2)s1", "score": -1.1559959650039673, "best_so_far": -0.0064347474835813046}
+{"call": 10805, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@@H]1C[C@@H]1C1CCOCC1", "score": -1.310543417930603, "best_so_far": -0.0064347474835813046}
+{"call": 10806, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)n1", "score": -1.0202207565307617, "best_so_far": -0.0064347474835813046}
+{"call": 10807, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)[nH]2)cc1", "score": -1.516640305519104, "best_so_far": -0.0064347474835813046}
+{"call": 10808, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)N1C[C@H]2CCCC[C@H]2C1", "score": -0.8243862390518188, "best_so_far": -0.0064347474835813046}
+{"call": 10809, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0388737916946411, "best_so_far": -0.0064347474835813046}
+{"call": 10810, "smiles": "Cc1nc(NCc2ccc(N)cc2)cc(-c2ccccc2)n1", "score": -1.0084593296051025, "best_so_far": -0.0064347474835813046}
+{"call": 10811, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)o1", "score": -1.1942758560180664, "best_so_far": -0.0064347474835813046}
+{"call": 10812, "smiles": "Brc1ccc(OC2CCNCC2)cc1", "score": -1.6770604848861694, "best_so_far": -0.0064347474835813046}
+{"call": 10813, "smiles": "O=S(=O)(NCc1ccc(F)c(F)c1)c1ccc(F)c(Cl)c1", "score": -0.7939278483390808, "best_so_far": -0.0064347474835813046}
+{"call": 10814, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.142780065536499, "best_so_far": -0.0064347474835813046}
+{"call": 10815, "smiles": "Cc1ccc(CNc2nc(C)ccc2-c2ccccc2)cc1", "score": -1.1465601921081543, "best_so_far": -0.0064347474835813046}
+{"call": 10816, "smiles": "CCOc1ccc(CN2CCC(C(C)N)CC2)cc1", "score": -1.562095284461975, "best_so_far": -0.0064347474835813046}
+{"call": 10817, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@H](O)Cc1ccccc1", "score": -1.4865211248397827, "best_so_far": -0.0064347474835813046}
+{"call": 10818, "smiles": "C[C@@H]1COCC[NH+]1Cc1ccc(NC(=O)C(C)(C)C)cc1", "score": -1.4541081190109253, "best_so_far": -0.0064347474835813046}
+{"call": 10819, "smiles": "Cc1ccc(C)c(N2CCCCC2)c1", "score": -1.7109092473983765, "best_so_far": -0.0064347474835813046}
+{"call": 10820, "smiles": "CO[C@H]1CCC[C@H](CNC(=O)c2ccc(Br)o2)C1", "score": -1.5174765586853027, "best_so_far": -0.0064347474835813046}
+{"call": 10821, "smiles": "O=C(NC[C@@H]1CCC2(CCCCC2)O1)c1ccc(O)cc1", "score": -1.5648728609085083, "best_so_far": -0.0064347474835813046}
+{"call": 10822, "smiles": "O=C(CCc1ccc(F)cc1)NCc1ccc(Cl)cc1Br", "score": -0.9651740789413452, "best_so_far": -0.0064347474835813046}
+{"call": 10823, "smiles": "O=C(Cc1ccc(Oc2ccc(F)cn2)cc1)N1CCCCC1", "score": -1.291926383972168, "best_so_far": -0.0064347474835813046}
+{"call": 10824, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3F)C2)cc1", "score": -1.1419399976730347, "best_so_far": -0.0064347474835813046}
+{"call": 10825, "smiles": "N#CCc1cccc(C(=O)NCc2ccccc2)c1", "score": -1.6246998310089111, "best_so_far": -0.0064347474835813046}
+{"call": 10826, "smiles": "Cc1ccc(F)c(C(=O)N2CCC(OCCC(=O)[O-])CC2)c1", "score": -1.151885747909546, "best_so_far": -0.0064347474835813046}
+{"call": 10827, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.4567843675613403, "best_so_far": -0.0064347474835813046}
+{"call": 10828, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.048809289932251, "best_so_far": -0.0064347474835813046}
+{"call": 10829, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.008994460105896, "best_so_far": -0.0064347474835813046}
+{"call": 10830, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(Br)cc2)C[C@H]1C", "score": -1.0127276182174683, "best_so_far": -0.0064347474835813046}
+{"call": 10831, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.1662830114364624, "best_so_far": -0.0064347474835813046}
+{"call": 10832, "smiles": "Fc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.2676736116409302, "best_so_far": -0.0064347474835813046}
+{"call": 10833, "smiles": "N=C(NCc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0163239240646362, "best_so_far": -0.0064347474835813046}
+{"call": 10834, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.138302206993103, "best_so_far": -0.0064347474835813046}
+{"call": 10835, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9191012382507324, "best_so_far": -0.0064347474835813046}
+{"call": 10836, "smiles": "O=C(CN1CCNC1=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.4853363037109375, "best_so_far": -0.0064347474835813046}
+{"call": 10837, "smiles": "Fc1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1F", "score": -1.380927562713623, "best_so_far": -0.0064347474835813046}
+{"call": 10838, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1ccc2n[nH]cc2c1", "score": -0.7785992622375488, "best_so_far": -0.0064347474835813046}
+{"call": 10839, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8993406295776367, "best_so_far": -0.0064347474835813046}
+{"call": 10840, "smiles": "Cc1ccccc1C(=O)N[C@@H](C)Cc1ccc(Cl)c(Cl)c1", "score": -0.9243630766868591, "best_so_far": -0.0064347474835813046}
+{"call": 10841, "smiles": "Nc1cccc(NC(=O)N2CCN(c3ccccc3F)CC2)c1", "score": -1.019923210144043, "best_so_far": -0.0064347474835813046}
+{"call": 10842, "smiles": "O=C(Nc1ccnn1-c1ccccc1)[C@@H]1C[C@H]1C1CCOCC1", "score": -1.179626226425171, "best_so_far": -0.0064347474835813046}
+{"call": 10843, "smiles": "O=C(NCc1ccccc1)Nc1ccc(Br)cc1", "score": -1.5749880075454712, "best_so_far": -0.0064347474835813046}
+{"call": 10844, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(Cl)c1", "score": -1.0646982192993164, "best_so_far": -0.0064347474835813046}
+{"call": 10845, "smiles": "COc1ccc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -0.977783739566803, "best_so_far": -0.0064347474835813046}
+{"call": 10846, "smiles": "CC[C@H]1C[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CCO1", "score": -1.0173468589782715, "best_so_far": -0.0064347474835813046}
+{"call": 10847, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846139192581177, "best_so_far": -0.0064347474835813046}
+{"call": 10848, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1", "score": -1.2104558944702148, "best_so_far": -0.0064347474835813046}
+{"call": 10849, "smiles": "O=C(Cc1ccc(F)cc1)NCc1cn2ccccc2[nH+]1", "score": -1.4027155637741089, "best_so_far": -0.0064347474835813046}
+{"call": 10850, "smiles": "CC1(C)CC[NH+](CC(=O)NCc2ccc(Br)nc2)C1", "score": -1.4185819625854492, "best_so_far": -0.0064347474835813046}
+{"call": 10851, "smiles": "O=C(CCCc1ccc(F)cc1)NCc1ccc(O)cc1", "score": -1.590142846107483, "best_so_far": -0.0064347474835813046}
+{"call": 10852, "smiles": "Cc1ccc(CNC(=O)Cc2nc3ccccc3s2)cn1", "score": -1.0551592111587524, "best_so_far": -0.0064347474835813046}
+{"call": 10853, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.5246005058288574, "best_so_far": -0.0064347474835813046}
+{"call": 10854, "smiles": "Cc1cc(N)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "score": -1.0980671644210815, "best_so_far": -0.0064347474835813046}
+{"call": 10855, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)C[C@@H]2C)cc1", "score": -1.4708431959152222, "best_so_far": -0.0064347474835813046}
+{"call": 10856, "smiles": "Cc1nc(NCc2ccc(I)cc2)cc(-c2ccccc2)n1", "score": -0.8607009649276733, "best_so_far": -0.0064347474835813046}
+{"call": 10857, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -1.002835988998413, "best_so_far": -0.0064347474835813046}
+{"call": 10858, "smiles": "COc1cccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)c1", "score": -1.0820194482803345, "best_so_far": -0.0064347474835813046}
+{"call": 10859, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1934248208999634, "best_so_far": -0.0064347474835813046}
+{"call": 10860, "smiles": "COc1ccc(N2CCN(C(=O)c3c(C)noc3C)CC2)cc1", "score": -0.8996161222457886, "best_so_far": -0.0064347474835813046}
+{"call": 10861, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8440659642219543, "best_so_far": -0.0064347474835813046}
+{"call": 10862, "smiles": "O=C(Nc1cccc(O)c1)[C@H]1C[C@H](c2ccc(F)cc2)C1", "score": -1.2286779880523682, "best_so_far": -0.0064347474835813046}
+{"call": 10863, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9409181475639343, "best_so_far": -0.0064347474835813046}
+{"call": 10864, "smiles": "Cc1nc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)cs1", "score": -0.7830998301506042, "best_so_far": -0.0064347474835813046}
+{"call": 10865, "smiles": "O=C(Cc1c[nH]c2ccccc12)NCc1cccc(F)c1", "score": -1.3061188459396362, "best_so_far": -0.0064347474835813046}
+{"call": 10866, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4334402084350586, "best_so_far": -0.0064347474835813046}
+{"call": 10867, "smiles": "Clc1ccc(N2CCC([NH2+]Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0866426229476929, "best_so_far": -0.0064347474835813046}
+{"call": 10868, "smiles": "Clc1ccc(-c2ccc(CNc3ccc(Br)cc3)cc2)cc1", "score": -1.1867207288742065, "best_so_far": -0.0064347474835813046}
+{"call": 10869, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(N)=O)nc2)cc1N", "score": -1.0367242097854614, "best_so_far": -0.0064347474835813046}
+{"call": 10870, "smiles": "Nc1cc(C(=O)NCc2cc3ccccc3o2)ccc1Cl", "score": -1.023896336555481, "best_so_far": -0.0064347474835813046}
+{"call": 10871, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2s1", "score": -0.9179791212081909, "best_so_far": -0.0064347474835813046}
+{"call": 10872, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cc2cccnc2s1", "score": -0.784697949886322, "best_so_far": -0.0064347474835813046}
+{"call": 10873, "smiles": "Cc1cccc(-c2ccc(C(=O)Nc3ccccc3F)cn2)c1", "score": -0.9987258315086365, "best_so_far": -0.0064347474835813046}
+{"call": 10874, "smiles": "C[C@@H](Cc1cccc(F)c1)NC(=O)c1ccc(Cl)cc1F", "score": -0.9050899147987366, "best_so_far": -0.0064347474835813046}
+{"call": 10875, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)cc1", "score": -1.355073094367981, "best_so_far": -0.0064347474835813046}
+{"call": 10876, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccc(F)cc1", "score": -1.0973447561264038, "best_so_far": -0.0064347474835813046}
+{"call": 10877, "smiles": "Cc1cc(Cl)ccc1N1CCN(C(=O)NC2CCCCC2)CC1", "score": -0.9698421955108643, "best_so_far": -0.0064347474835813046}
+{"call": 10878, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.8650501370429993, "best_so_far": -0.0064347474835813046}
+{"call": 10879, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(Br)cc2F)CC1", "score": -0.8503549098968506, "best_so_far": -0.0064347474835813046}
+{"call": 10880, "smiles": "O=C(NC1CCCCC1)C1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.6954036355018616, "best_so_far": -0.0064347474835813046}
+{"call": 10881, "smiles": "C[C@H]1CO[C@H](c2ccccc2)CN1C(=O)Nc1ccc(Cl)cc1", "score": -1.155545949935913, "best_so_far": -0.0064347474835813046}
+{"call": 10882, "smiles": "Cc1cc(NCc2ccc(Cl)cc2)nc(-c2ccccc2)n1", "score": -0.9710440635681152, "best_so_far": -0.0064347474835813046}
+{"call": 10883, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0536117553710938, "best_so_far": -0.0064347474835813046}
+{"call": 10884, "smiles": "Cc1cc(-c2ccccc2)ccc1NC(=O)c1ccc(N)cc1", "score": -1.1051294803619385, "best_so_far": -0.0064347474835813046}
+{"call": 10885, "smiles": "O=C(NCCc1ccc(F)c(Br)c1)c1ccc(Cl)cc1Cl", "score": -0.5910688042640686, "best_so_far": -0.0064347474835813046}
+{"call": 10886, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cc2ccccc2o1", "score": -1.1862523555755615, "best_so_far": -0.0064347474835813046}
+{"call": 10887, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2[nH]ncc2c1", "score": -0.9022015333175659, "best_so_far": -0.0064347474835813046}
+{"call": 10888, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)c(F)c1)c1ccccc1", "score": -1.336156964302063, "best_so_far": -0.0064347474835813046}
+{"call": 10889, "smiles": "COc1ccc(C2CCN(C(=O)c3c(C)coc3C)CC2)cc1", "score": -0.9679486751556396, "best_so_far": -0.0064347474835813046}
+{"call": 10890, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.020820140838623, "best_so_far": -0.0064347474835813046}
+{"call": 10891, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1", "score": -0.896230936050415, "best_so_far": -0.0064347474835813046}
+{"call": 10892, "smiles": "COc1ccc(N2CCN(C(=O)c3cn(C)nc3C)CC2)cc1", "score": -0.8475107550621033, "best_so_far": -0.0064347474835813046}
+{"call": 10893, "smiles": "Cc1cc(C(=O)NCc2ccc3[nH]ccc3c2)ccc1Br", "score": -0.9522140622138977, "best_so_far": -0.0064347474835813046}
+{"call": 10894, "smiles": "O=C(NCCc1ccc(F)c(F)c1)c1ccc(F)cc1Br", "score": -0.7179265022277832, "best_so_far": -0.0064347474835813046}
+{"call": 10895, "smiles": "Cc1cc(CNC(=O)c2ccc3cn[nH]c3c2)ccc1Cl", "score": -0.8971193432807922, "best_so_far": -0.0064347474835813046}
+{"call": 10896, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]ncc3c2)cc1C", "score": -1.037738561630249, "best_so_far": -0.0064347474835813046}
+{"call": 10897, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0038840770721436, "best_so_far": -0.0064347474835813046}
+{"call": 10898, "smiles": "O=C(c1ccccc1F)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.1015307903289795, "best_so_far": -0.0064347474835813046}
+{"call": 10899, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1271075010299683, "best_so_far": -0.0064347474835813046}
+{"call": 10900, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.3336268663406372, "best_so_far": -0.0064347474835813046}
+{"call": 10901, "smiles": "O=C(NCCc1ccc(F)c(F)c1)c1ccc(F)cc1F", "score": -0.8157084584236145, "best_so_far": -0.0064347474835813046}
+{"call": 10902, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2sccc2c1", "score": -0.9213539361953735, "best_so_far": -0.0064347474835813046}
+{"call": 10903, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2cc[nH]c2c1", "score": -0.9734088182449341, "best_so_far": -0.0064347474835813046}
+{"call": 10904, "smiles": "O=C(NCCc1ccc(F)c(Br)c1)c1ccc(O)cc1F", "score": -0.8390337228775024, "best_so_far": -0.0064347474835813046}
+{"call": 10905, "smiles": "O=C(NC1CCCCC1)N1CCN(c2cc(O)ccc2F)CC1", "score": -0.9980765581130981, "best_so_far": -0.0064347474835813046}
+{"call": 10906, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8753055334091187, "best_so_far": -0.0064347474835813046}
+{"call": 10907, "smiles": "O=C(NC1CCCCC1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.8670555949211121, "best_so_far": -0.0064347474835813046}
+{"call": 10908, "smiles": "O=C(NC1CCCCC1)C1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.8309435844421387, "best_so_far": -0.0064347474835813046}
+{"call": 10909, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)c1ccc2[nH]ccc2c1", "score": -0.9024268388748169, "best_so_far": -0.0064347474835813046}
+{"call": 10910, "smiles": "O=C(NCCc1ccc(O)c(F)c1)c1ccc(F)cc1Cl", "score": -0.8343599438667297, "best_so_far": -0.0064347474835813046}
+{"call": 10911, "smiles": "Cc1ccc(CNC(=O)c2ccc3n[nH]nc3c2)cc1C", "score": -0.880440890789032, "best_so_far": -0.0064347474835813046}
+{"call": 10912, "smiles": "O=C(NCCc1ccc(F)c(F)c1)c1ccc(Cl)cc1F", "score": -0.7484706044197083, "best_so_far": -0.0064347474835813046}
+{"call": 10913, "smiles": "Cc1ccc(CNC(=O)c2cc3ccccc3s2)cc1C", "score": -1.022371768951416, "best_so_far": -0.0064347474835813046}
+{"call": 10914, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1cc2ccccc2o1", "score": -0.9768410921096802, "best_so_far": -0.0064347474835813046}
+{"call": 10915, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.9715220928192139, "best_so_far": -0.0064347474835813046}
+{"call": 10916, "smiles": "O=C(NCc1ccc(Br)c(Cl)c1)c1cc2ccccc2o1", "score": -0.9077028036117554, "best_so_far": -0.0064347474835813046}
+{"call": 10917, "smiles": "COc1ccc(N2CCN(C(=O)c3c(C)csc3C)CC2)cc1", "score": -0.814889132976532, "best_so_far": -0.0064347474835813046}
+{"call": 10918, "smiles": "COc1ccc(N2CCN(C(=O)c3c(C)n[nH]c3C)CC2)cc1", "score": -0.7272271513938904, "best_so_far": -0.0064347474835813046}
+{"call": 10919, "smiles": "COc1ccc(N2CCN(C(=O)c3c(C)noc3C)CC2)cc1", "score": -0.8965359926223755, "best_so_far": -0.0064347474835813046}
+{"call": 10920, "smiles": "COc1ccc(N2CCN(C(=O)c3cc(C)oc3C)CC2)cc1", "score": -1.0437856912612915, "best_so_far": -0.0064347474835813046}
+{"call": 10921, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8655537366867065, "best_so_far": -0.0064347474835813046}
+{"call": 10922, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.729708731174469, "best_so_far": -0.0064347474835813046}
+{"call": 10923, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8674294352531433, "best_so_far": -0.0064347474835813046}
+{"call": 10924, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2I)CC1", "score": -0.6810793876647949, "best_so_far": -0.0064347474835813046}
+{"call": 10925, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.871353805065155, "best_so_far": -0.0064347474835813046}
+{"call": 10926, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)NC2CCCCC2)CC1", "score": -0.944741427898407, "best_so_far": -0.0064347474835813046}
+{"call": 10927, "smiles": "Cc1cc(Cl)ccc1N1CCN(C(=O)NC2CCCCC2)CC1", "score": -0.9431112408638, "best_so_far": -0.0064347474835813046}
+{"call": 10928, "smiles": "Cc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)c(F)c1", "score": -0.948714554309845, "best_so_far": -0.0064347474835813046}
+{"call": 10929, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Br)cn3)CC2)cc1", "score": -0.9766035079956055, "best_so_far": -0.0064347474835813046}
+{"call": 10930, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)nc3)CC2)cc1", "score": -0.9952589273452759, "best_so_far": -0.0064347474835813046}
+{"call": 10931, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2)cc1", "score": -1.0560067892074585, "best_so_far": -0.0064347474835813046}
+{"call": 10932, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)nc3)CC2)cc1", "score": -1.1160392761230469, "best_so_far": -0.0064347474835813046}
+{"call": 10933, "smiles": "CC1CN(c2ccccc2)CCN1C(=O)Nc1cccc(Cl)c1", "score": -1.0078388452529907, "best_so_far": -0.0064347474835813046}
+{"call": 10934, "smiles": "CCCCCn1c(Cc2ccccc2)nnc1N1CCC[C@H](C)C1", "score": -1.0308961868286133, "best_so_far": -0.0064347474835813046}
+{"call": 10935, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0380789041519165, "best_so_far": -0.0064347474835813046}
+{"call": 10936, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.3021917343139648, "best_so_far": -0.0064347474835813046}
+{"call": 10937, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1ccc(-n2cccn2)cc1", "score": -1.189217448234558, "best_so_far": -0.0064347474835813046}
+{"call": 10938, "smiles": "Cc1nonc1NC(=O)N1CCCN(c2ccc(F)cc2)CC1", "score": -0.8810705542564392, "best_so_far": -0.0064347474835813046}
+{"call": 10939, "smiles": "CC(C)(NC(=O)Cc1ccc(Cl)cc1Br)c1ccccc1", "score": -0.9771963953971863, "best_so_far": -0.0064347474835813046}
+{"call": 10940, "smiles": "Nc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.1028645038604736, "best_so_far": -0.0064347474835813046}
+{"call": 10941, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.103715181350708, "best_so_far": -0.0064347474835813046}
+{"call": 10942, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.171791672706604, "best_so_far": -0.0064347474835813046}
+{"call": 10943, "smiles": "CN1CCN(c2ccc(CNc3ccc(N)cc3)cc2)CC1", "score": -1.4414939880371094, "best_so_far": -0.0064347474835813046}
+{"call": 10944, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.959351658821106, "best_so_far": -0.0064347474835813046}
+{"call": 10945, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2086926698684692, "best_so_far": -0.0064347474835813046}
+{"call": 10946, "smiles": "O=C(CCC1CCCCC1)Nc1ccc(-c2ccccc2)cc1", "score": -1.505778193473816, "best_so_far": -0.0064347474835813046}
+{"call": 10947, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0867513418197632, "best_so_far": -0.0064347474835813046}
+{"call": 10948, "smiles": "COc1cccc(CNC(=O)c2ccc(Br)s2)c1", "score": -1.4487664699554443, "best_so_far": -0.0064347474835813046}
+{"call": 10949, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3636932373046875, "best_so_far": -0.0064347474835813046}
+{"call": 10950, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8515415787696838, "best_so_far": -0.0064347474835813046}
+{"call": 10951, "smiles": "O=C(NC1CCCCCC1)N1CCOC[C@H]1c1ccc(Cl)cc1", "score": -1.3127450942993164, "best_so_far": -0.0064347474835813046}
+{"call": 10952, "smiles": "O=C(CSc1nccs1)NCc1ccc([O-])cc1", "score": -1.5722379684448242, "best_so_far": -0.0064347474835813046}
+{"call": 10953, "smiles": "C[C@H]1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9632710814476013, "best_so_far": -0.0064347474835813046}
+{"call": 10954, "smiles": "O=C(N[C@@H]1CCCN(c2cccc(F)c2)C1)c1ccccc1Cl", "score": -0.8649529218673706, "best_so_far": -0.0064347474835813046}
+{"call": 10955, "smiles": "Cn1ccc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)n1", "score": -1.0559742450714111, "best_so_far": -0.0064347474835813046}
+{"call": 10956, "smiles": "C[C@@H]1C[NH+](C2CCN(C(=O)c3ccc(N)c(F)c3)CC2)C[C@H](C)O1", "score": -0.7235035300254822, "best_so_far": -0.0064347474835813046}
+{"call": 10957, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4867228269577026, "best_so_far": -0.0064347474835813046}
+{"call": 10958, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3666058778762817, "best_so_far": -0.0064347474835813046}
+{"call": 10959, "smiles": "NC(=O)C1CCN(C(=O)COc2cccc(F)c2)CC1", "score": -1.352384328842163, "best_so_far": -0.0064347474835813046}
+{"call": 10960, "smiles": "O=C(Nc1ccc2nc(C3CCCC3)[nH]c2c1)C1CCOCC1", "score": -1.0033584833145142, "best_so_far": -0.0064347474835813046}
+{"call": 10961, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.092414379119873, "best_so_far": -0.0064347474835813046}
+{"call": 10962, "smiles": "Cc1ccccc1[C@H]1CCCN(C(=O)Nc2ccc(Br)cc2)C1", "score": -0.9500057101249695, "best_so_far": -0.0064347474835813046}
+{"call": 10963, "smiles": "Cc1ccccc1CC(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.4260835647583008, "best_so_far": -0.0064347474835813046}
+{"call": 10964, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.1134930849075317, "best_so_far": -0.0064347474835813046}
+{"call": 10965, "smiles": "CC1CCCC1NC(=O)N1CC[C@H](c2ccc(F)cc2)C1", "score": -1.0457243919372559, "best_so_far": -0.0064347474835813046}
+{"call": 10966, "smiles": "O=C([C@H]1CCCC2(CC[NH2+]CC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.89863520860672, "best_so_far": -0.0064347474835813046}
+{"call": 10967, "smiles": "O=C([C@H]1CCOC2(CCOCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1285068988800049, "best_so_far": -0.0064347474835813046}
+{"call": 10968, "smiles": "CC(C)(C)C[NH+]1CCC(C)(NC(=O)c2ccccc2)CC1", "score": -1.5498803853988647, "best_so_far": -0.0064347474835813046}
+{"call": 10969, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.0082122087478638, "best_so_far": -0.0064347474835813046}
+{"call": 10970, "smiles": "C[C@@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1", "score": -1.0443369150161743, "best_so_far": -0.0064347474835813046}
+{"call": 10971, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(N2CCOCC2)cc1", "score": -0.9422429203987122, "best_so_far": -0.0064347474835813046}
+{"call": 10972, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354427337646484, "best_so_far": -0.0064347474835813046}
+{"call": 10973, "smiles": "[NH3+][C@@H]1CC(=O)N(c2ccccc2)C1", "score": -1.83494234085083, "best_so_far": -0.0064347474835813046}
+{"call": 10974, "smiles": "CC1CCN(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)CC1", "score": -1.3937642574310303, "best_so_far": -0.0064347474835813046}
+{"call": 10975, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2cccc(Br)c2)n[nH]1", "score": -0.8726240992546082, "best_so_far": -0.0064347474835813046}
+{"call": 10976, "smiles": "Cc1ccc(NC(=O)C(C)(C)C(O)=NCc2ccccc2)cc1", "score": -1.4264841079711914, "best_so_far": -0.0064347474835813046}
+{"call": 10977, "smiles": "O=C(NC1CC(F)(F)C1)C1(c2ccc(Br)cc2)CC1", "score": -1.1219942569732666, "best_so_far": -0.0064347474835813046}
+{"call": 10978, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0129555463790894, "best_so_far": -0.0064347474835813046}
+{"call": 10979, "smiles": "O=C(NC1CCN(c2ccc(F)cc2Br)CC1)c1ccccc1", "score": -0.8848286271095276, "best_so_far": -0.0064347474835813046}
+{"call": 10980, "smiles": "Cc1cc([C@@H]2OCC[C@@H]2NC(=O)c2ccc(F)cc2)no1", "score": -1.340039849281311, "best_so_far": -0.0064347474835813046}
+{"call": 10981, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9600371718406677, "best_so_far": -0.0064347474835813046}
+{"call": 10982, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.032995581626892, "best_so_far": -0.0064347474835813046}
+{"call": 10983, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210155606269836, "best_so_far": -0.0064347474835813046}
+{"call": 10984, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(Br)cc1", "score": -0.8706938624382019, "best_so_far": -0.0064347474835813046}
+{"call": 10985, "smiles": "C[C@@H]1C[C@@H](NC(=O)Cc2ccccc2)CCN1c1ccccc1", "score": -1.3812358379364014, "best_so_far": -0.0064347474835813046}
+{"call": 10986, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(N)c1", "score": -1.1145800352096558, "best_so_far": -0.0064347474835813046}
+{"call": 10987, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.5313692092895508, "best_so_far": -0.0064347474835813046}
+{"call": 10988, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCO[C@H](c2ccccc2)C1", "score": -1.215222954750061, "best_so_far": -0.0064347474835813046}
+{"call": 10989, "smiles": "Nc1ccc2c(c1)CN(C(=O)NCc1ccc(Cl)cc1)C2", "score": -0.9868648648262024, "best_so_far": -0.0064347474835813046}
+{"call": 10990, "smiles": "O=C(CCc1cc(Cl)ccc1F)NCc1ccc(Br)cc1", "score": -1.0907995700836182, "best_so_far": -0.0064347474835813046}
+{"call": 10991, "smiles": "CC(C)(C)C(=O)NC[C@@H]1CCCN(c2ccc(Br)cc2)C1", "score": -1.0641157627105713, "best_so_far": -0.0064347474835813046}
+{"call": 10992, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Br)cc3)CC2)cc1", "score": -1.0445071458816528, "best_so_far": -0.0064347474835813046}
+{"call": 10993, "smiles": "Cc1ccccc1OCC(=O)N1CCN(c2ccccc2)CC1", "score": -1.3889914751052856, "best_so_far": -0.0064347474835813046}
+{"call": 10994, "smiles": "Cc1ccccc1NCC(=O)N1CCN(c2ccccc2)CC1", "score": -1.2919981479644775, "best_so_far": -0.0064347474835813046}
+{"call": 10995, "smiles": "O=C(Cc1ccccc1F)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.3939746618270874, "best_so_far": -0.0064347474835813046}
+{"call": 10996, "smiles": "Cc1ccc(CC(=O)NS(=O)(=O)c2cccc(F)c2F)cc1", "score": -1.1025769710540771, "best_so_far": -0.0064347474835813046}
+{"call": 10997, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.0056655406951904, "best_so_far": -0.0064347474835813046}
+{"call": 10998, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3F)C2)cn1", "score": -1.0398787260055542, "best_so_far": -0.0064347474835813046}
+{"call": 10999, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@@H](c2ccccc2)C1", "score": -0.9075193405151367, "best_so_far": -0.0064347474835813046}
+{"call": 11000, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9500056505203247, "best_so_far": -0.0064347474835813046}
+{"call": 11001, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)cn1", "score": -1.1232467889785767, "best_so_far": -0.0064347474835813046}
+{"call": 11002, "smiles": "Cc1cccc([C@@H]2OCC[C@H]2NC(=O)c2cc(C)[nH]n2)c1", "score": -1.187089443206787, "best_so_far": -0.0064347474835813046}
+{"call": 11003, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3cccc(Br)c3)C2)cn1", "score": -1.0030715465545654, "best_so_far": -0.0064347474835813046}
+{"call": 11004, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3cccc(F)c3)C2)no1", "score": -1.1200978755950928, "best_so_far": -0.0064347474835813046}
+{"call": 11005, "smiles": "O=C(N[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1ccc([O-])cc1", "score": -0.7522898316383362, "best_so_far": -0.0064347474835813046}
+{"call": 11006, "smiles": "O=C(Nc1ccc(F)cc1Br)c1ccccc1", "score": -1.539696216583252, "best_so_far": -0.0064347474835813046}
+{"call": 11007, "smiles": "Cc1ncsc1C(=O)NC1CCN(c2cc(F)ccc2F)CC1", "score": -0.5451148748397827, "best_so_far": -0.0064347474835813046}
+{"call": 11008, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3)CC2)c1C", "score": -1.0428606271743774, "best_so_far": -0.0064347474835813046}
+{"call": 11009, "smiles": "COc1ccc(N2CCN(C(=O)C3CCC(C)CC3)CC2)cc1", "score": -1.0819011926651, "best_so_far": -0.0064347474835813046}
+{"call": 11010, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CCc2ccc(F)cc2C1", "score": -0.5062642693519592, "best_so_far": -0.0064347474835813046}
+{"call": 11011, "smiles": "O=C([C@@H]1CCc2cc(F)ccc2O1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6058169007301331, "best_so_far": -0.0064347474835813046}
+{"call": 11012, "smiles": "Cc1ccc2c(c1)CC[C@@H](C(=O)N1CCN(c3ccc(F)cc3)CC1)C2", "score": -0.6406368613243103, "best_so_far": -0.0064347474835813046}
+{"call": 11013, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0461548566818237, "best_so_far": -0.0064347474835813046}
+{"call": 11014, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.926066517829895, "best_so_far": -0.0064347474835813046}
+{"call": 11015, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2O)CC1", "score": -1.0468337535858154, "best_so_far": -0.0064347474835813046}
+{"call": 11016, "smiles": "O=C(Nc1cc(Cl)ccc1O)N1CCC(c2ccccc2)CC1", "score": -1.0176582336425781, "best_so_far": -0.0064347474835813046}
+{"call": 11017, "smiles": "Cc1cccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)c1", "score": -1.3837488889694214, "best_so_far": -0.0064347474835813046}
+{"call": 11018, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3nccs3)cc2)cc1", "score": -1.181411623954773, "best_so_far": -0.0064347474835813046}
+{"call": 11019, "smiles": "Cc1nc([C@@H]2CCC[C@@H]2NC(=O)c2cccc(O)c2)n[nH]1", "score": -0.9358362555503845, "best_so_far": -0.0064347474835813046}
+{"call": 11020, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.067533016204834, "best_so_far": -0.0064347474835813046}
+{"call": 11021, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -1.0631827116012573, "best_so_far": -0.0064347474835813046}
+{"call": 11022, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0750192403793335, "best_so_far": -0.0064347474835813046}
+{"call": 11023, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -1.1155056953430176, "best_so_far": -0.0064347474835813046}
+{"call": 11024, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3cnn(C)c3)C2)cc1", "score": -1.171942949295044, "best_so_far": -0.0064347474835813046}
+{"call": 11025, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCOC2(CCCC2)C1", "score": -1.514177680015564, "best_so_far": -0.0064347474835813046}
+{"call": 11026, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCOC2(CCCC2)C1", "score": -1.513879418373108, "best_so_far": -0.0064347474835813046}
+{"call": 11027, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCOC2(CCCC2)C1", "score": -1.5153687000274658, "best_so_far": -0.0064347474835813046}
+{"call": 11028, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCC2(CCOCC2)C1", "score": -1.5070756673812866, "best_so_far": -0.0064347474835813046}
+{"call": 11029, "smiles": "Cc1ccc(N2CCN(C(=O)N3CCc4cc(C)ccc4C3)CC2)cc1", "score": -0.6507101655006409, "best_so_far": -0.0064347474835813046}
+{"call": 11030, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCCCC2)C1", "score": -1.0568280220031738, "best_so_far": -0.0064347474835813046}
+{"call": 11031, "smiles": "O=C([C@H]1CCc2cc(F)ccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49336710572242737, "best_so_far": -0.0064347474835813046}
+{"call": 11032, "smiles": "O=C([C@@H]1CCOC2(CC[NH2+]CC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.033517599105835, "best_so_far": -0.0064347474835813046}
+{"call": 11033, "smiles": "Cc1ccc(Cl)c(N2CCC(NC(=O)c3ccccn3)CC2)c1", "score": -0.8701486587524414, "best_so_far": -0.0064347474835813046}
+{"call": 11034, "smiles": "Cc1cocc1C(=O)NC1CCN(c2cc(Br)ccc2F)CC1", "score": -0.7126008868217468, "best_so_far": -0.0064347474835813046}
+{"call": 11035, "smiles": "Cc1ccc(Cl)cc1N1CCC(NC(=O)c2ccccn2)CC1", "score": -0.8648759722709656, "best_so_far": -0.0064347474835813046}
+{"call": 11036, "smiles": "Cc1occc1C(=O)NC1CCN(c2cc(Cl)ccc2Cl)CC1", "score": -0.6780856847763062, "best_so_far": -0.0064347474835813046}
+{"call": 11037, "smiles": "O=C([C@H]1CCc2cc(F)ccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4816843569278717, "best_so_far": -0.0064347474835813046}
+{"call": 11038, "smiles": "O=C([C@H]1CCc2ccc(F)cc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.48084861040115356, "best_so_far": -0.0064347474835813046}
+{"call": 11039, "smiles": "O=C([C@@H]1CCc2cc(F)ccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5700200796127319, "best_so_far": -0.0064347474835813046}
+{"call": 11040, "smiles": "Nc1ccc2c(c1)CC[C@H](C(=O)N1CCN(c3ccc(F)cc3)CC1)C2", "score": -0.5110506415367126, "best_so_far": -0.0064347474835813046}
+{"call": 11041, "smiles": "O=C([C@H]1CCc2cc(F)ccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.48619213700294495, "best_so_far": -0.0064347474835813046}
+{"call": 11042, "smiles": "Cc1ccc2c(c1)CC[C@@H](C(=O)N1CCN(c3ccc(N)cc3)CC1)O2", "score": -0.7114014625549316, "best_so_far": -0.0064347474835813046}
+{"call": 11043, "smiles": "O=C([C@H]1CCc2cc(F)ccc2O1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7009141445159912, "best_so_far": -0.0064347474835813046}
+{"call": 11044, "smiles": "Cc1ccc(N2CCN(C(=O)[C@H]3CCc4ccc(F)cc4C3)CC2)cc1", "score": -0.5485577583312988, "best_so_far": -0.0064347474835813046}
+{"call": 11045, "smiles": "Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3Cl)CC2)cn1", "score": -0.8298887014389038, "best_so_far": -0.0064347474835813046}
+{"call": 11046, "smiles": "O=C(NC1(c2ccc(F)cc2F)CC1)c1ccc(Br)cc1", "score": -0.812102198600769, "best_so_far": -0.0064347474835813046}
+{"call": 11047, "smiles": "O=C(N[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1cccc(F)c1", "score": -0.6638153791427612, "best_so_far": -0.0064347474835813046}
+{"call": 11048, "smiles": "O=C(N[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(S)cc1", "score": -0.7819068431854248, "best_so_far": -0.0064347474835813046}
+{"call": 11049, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.8937931060791016, "best_so_far": -0.0064347474835813046}
+{"call": 11050, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -1.036468267440796, "best_so_far": -0.0064347474835813046}
+{"call": 11051, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Br", "score": -0.9455992579460144, "best_so_far": -0.0064347474835813046}
+{"call": 11052, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -1.0283422470092773, "best_so_far": -0.0064347474835813046}
+{"call": 11053, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9288412928581238, "best_so_far": -0.0064347474835813046}
+{"call": 11054, "smiles": "O=C(Nc1ccc(I)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.95477694272995, "best_so_far": -0.0064347474835813046}
+{"call": 11055, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.1386314630508423, "best_so_far": -0.0064347474835813046}
+{"call": 11056, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8318562507629395, "best_so_far": -0.0064347474835813046}
+{"call": 11057, "smiles": "Cc1nc([C@@H]2CCC[C@@H]2NC(=O)c2cccc(F)c2)no1", "score": -0.9898432493209839, "best_so_far": -0.0064347474835813046}
+{"call": 11058, "smiles": "Cc1nc([C@H]2CCC[C@H]2NC(=O)c2cccc(Cl)c2)no1", "score": -0.9194390773773193, "best_so_far": -0.0064347474835813046}
+{"call": 11059, "smiles": "Cc1nc([C@H]2CCC[C@H]2NC(=O)c2cccc(O)c2)no1", "score": -1.1160831451416016, "best_so_far": -0.0064347474835813046}
+{"call": 11060, "smiles": "Cc1nc([C@H]2CCC[C@H]2NC(=O)c2cccc(O)c2)n[nH]1", "score": -0.935810923576355, "best_so_far": -0.0064347474835813046}
+{"call": 11061, "smiles": "CC(=O)Nc1cccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c1", "score": -1.3839255571365356, "best_so_far": -0.0064347474835813046}
+{"call": 11062, "smiles": "O=C(c1ccc2occc2c1)N1CCC(C[NH+]2CCCC2)CC1", "score": -1.1346285343170166, "best_so_far": -0.0064347474835813046}
+{"call": 11063, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)C2CCCC2)CC1", "score": -1.286177158355713, "best_so_far": -0.0064347474835813046}
+{"call": 11064, "smiles": "O=C(c1ccccc1I)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0119266510009766, "best_so_far": -0.0064347474835813046}
+{"call": 11065, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1", "score": -1.0281492471694946, "best_so_far": -0.0064347474835813046}
+{"call": 11066, "smiles": "O=C(COc1ccc(Br)cc1)Nc1nc2ccccc2s1", "score": -1.06746244430542, "best_so_far": -0.0064347474835813046}
+{"call": 11067, "smiles": "N#CCNC(=O)c1ccc(Oc2ccccc2)cc1", "score": -1.6259528398513794, "best_so_far": -0.0064347474835813046}
+{"call": 11068, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0826590061187744, "best_so_far": -0.0064347474835813046}
+{"call": 11069, "smiles": "O=C(c1cccc(N=C(O)C2CC2)c1)N1CCC[C@H]1c1ccccc1", "score": -0.9808017015457153, "best_so_far": -0.0064347474835813046}
+{"call": 11070, "smiles": "NS(=O)(=O)c1ccc(C[NH2+]Cc2ccccc2Br)cc1", "score": -1.3859049081802368, "best_so_far": -0.0064347474835813046}
+{"call": 11071, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.3039861917495728, "best_so_far": -0.0064347474835813046}
+{"call": 11072, "smiles": "C[NH+]1CCCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1", "score": -1.3464304208755493, "best_so_far": -0.0064347474835813046}
+{"call": 11073, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1070799827575684, "best_so_far": -0.0064347474835813046}
+{"call": 11074, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1825485229492188, "best_so_far": -0.0064347474835813046}
+{"call": 11075, "smiles": "Cc1nc(-c2ccc(NC(=O)N3CC[C@@H](C)C3)cc2)no1", "score": -1.1216020584106445, "best_so_far": -0.0064347474835813046}
+{"call": 11076, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9943674206733704, "best_so_far": -0.0064347474835813046}
+{"call": 11077, "smiles": "C[NH+]1CCN(C(=O)CNc2ccc(N3CCOCC3)cc2)CC1", "score": -1.401161789894104, "best_so_far": -0.0064347474835813046}
+{"call": 11078, "smiles": "C[NH+]1CCN(c2ccccc2NC(=O)c2ccccc2O)CC1", "score": -1.1392756700515747, "best_so_far": -0.0064347474835813046}
+{"call": 11079, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.004073977470398, "best_so_far": -0.0064347474835813046}
+{"call": 11080, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Cl)cc3s2)cc1", "score": -0.9317986965179443, "best_so_far": -0.0064347474835813046}
+{"call": 11081, "smiles": "C[C@@H]1CC(C[NH2+][C@@H]2CCCC[C@@H]2c2ccccc2)C[C@@H](C)O1", "score": -1.5077742338180542, "best_so_far": -0.0064347474835813046}
+{"call": 11082, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cc1", "score": -1.1549128293991089, "best_so_far": -0.0064347474835813046}
+{"call": 11083, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1419529914855957, "best_so_far": -0.0064347474835813046}
+{"call": 11084, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3nnc(C)s3)C2)cc1", "score": -0.8827526569366455, "best_so_far": -0.0064347474835813046}
+{"call": 11085, "smiles": "Cc1ccc([C@@H]2CCCCN2NC(=O)c2ccccc2F)cc1", "score": -1.010554552078247, "best_so_far": -0.0064347474835813046}
+{"call": 11086, "smiles": "CC(C)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cn1", "score": -0.9898166060447693, "best_so_far": -0.0064347474835813046}
+{"call": 11087, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.234994649887085, "best_so_far": -0.0064347474835813046}
+{"call": 11088, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3395742177963257, "best_so_far": -0.0064347474835813046}
+{"call": 11089, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.1541601419448853, "best_so_far": -0.0064347474835813046}
+{"call": 11090, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)c(N)c1", "score": -1.1771796941757202, "best_so_far": -0.0064347474835813046}
+{"call": 11091, "smiles": "O=C(Cn1ccc2ccccc21)NCc1ccc(I)cc1", "score": -1.2275817394256592, "best_so_far": -0.0064347474835813046}
+{"call": 11092, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccncc3)cc2)C1=O", "score": -1.1689281463623047, "best_so_far": -0.0064347474835813046}
+{"call": 11093, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCO[C@H]2c2ccc(Br)cc2)C1", "score": -1.1212644577026367, "best_so_far": -0.0064347474835813046}
+{"call": 11094, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.023537039756775, "best_so_far": -0.0064347474835813046}
+{"call": 11095, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(C)c(F)c2)CC1", "score": -1.0561048984527588, "best_so_far": -0.0064347474835813046}
+{"call": 11096, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)o1", "score": -1.2335835695266724, "best_so_far": -0.0064347474835813046}
+{"call": 11097, "smiles": "C[NH+]1CCC[C@H](CNC(=O)c2ccc3c(c2)CCCN3)C1", "score": -1.2731319665908813, "best_so_far": -0.0064347474835813046}
+{"call": 11098, "smiles": "Cc1[nH]c2ccccc2c1C(=O)NCc1ccc(O)cc1", "score": -1.1112204790115356, "best_so_far": -0.0064347474835813046}
+{"call": 11099, "smiles": "C[C@]1(C(=O)NCCc2ccccc2)CC2(CCCCC2)O1", "score": -1.684794545173645, "best_so_far": -0.0064347474835813046}
+{"call": 11100, "smiles": "O=C(NCCCc1ccc(F)c(F)c1)[C@@H]1CCC[C@H](F)C1", "score": -1.0961565971374512, "best_so_far": -0.0064347474835813046}
+{"call": 11101, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CCc3ccccc3)CC2)cc1", "score": -1.4458376169204712, "best_so_far": -0.0064347474835813046}
+{"call": 11102, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1378265619277954, "best_so_far": -0.0064347474835813046}
+{"call": 11103, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0181138515472412, "best_so_far": -0.0064347474835813046}
+{"call": 11104, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4845340251922607, "best_so_far": -0.0064347474835813046}
+{"call": 11105, "smiles": "O=C(c1ccc(F)cc1)N1CCC[C@@H]([NH+]2CCC(CO)CC2)C1", "score": -1.125930666923523, "best_so_far": -0.0064347474835813046}
+{"call": 11106, "smiles": "C[C@@H]1C[C@H](C(=O)NC2CC(c3ccc(F)cc3)C2)CCO1", "score": -1.2380696535110474, "best_so_far": -0.0064347474835813046}
+{"call": 11107, "smiles": "O=C(c1cccc(F)c1)N1CCC[C@H](C(=O)N2CCCC2)C1", "score": -1.0643963813781738, "best_so_far": -0.0064347474835813046}
+{"call": 11108, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)[C@@H]2CCCC[C@H]2F)CC1", "score": -0.881913959980011, "best_so_far": -0.0064347474835813046}
+{"call": 11109, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2Cl)C1)c1ccc(Cl)cc1", "score": -0.9377148747444153, "best_so_far": -0.0064347474835813046}
+{"call": 11110, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0802578926086426, "best_so_far": -0.0064347474835813046}
+{"call": 11111, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.4673383235931396, "best_so_far": -0.0064347474835813046}
+{"call": 11112, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6024914979934692, "best_so_far": -0.0064347474835813046}
+{"call": 11113, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.8772417902946472, "best_so_far": -0.0064347474835813046}
+{"call": 11114, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(N)c1", "score": -1.1006571054458618, "best_so_far": -0.0064347474835813046}
+{"call": 11115, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)c(C)c1", "score": -1.085257887840271, "best_so_far": -0.0064347474835813046}
+{"call": 11116, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cn1", "score": -0.9811801314353943, "best_so_far": -0.0064347474835813046}
+{"call": 11117, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3449629545211792, "best_so_far": -0.0064347474835813046}
+{"call": 11118, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "score": -1.078242540359497, "best_so_far": -0.0064347474835813046}
+{"call": 11119, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45847126841545105, "best_so_far": -0.0064347474835813046}
+{"call": 11120, "smiles": "Cc1ccc(N2CCC(C(=O)N3CCC(C[NH3+])CC3)CC2)cc1", "score": -0.981672465801239, "best_so_far": -0.0064347474835813046}
+{"call": 11121, "smiles": "Nc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0561997890472412, "best_so_far": -0.0064347474835813046}
+{"call": 11122, "smiles": "COc1ccc(C[NH+]2CCN(C(=O)C(C)(C)C)CC2)cc1", "score": -1.3784230947494507, "best_so_far": -0.0064347474835813046}
+{"call": 11123, "smiles": "O=C(C1OCOc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9307305812835693, "best_so_far": -0.0064347474835813046}
+{"call": 11124, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5124861001968384, "best_so_far": -0.0064347474835813046}
+{"call": 11125, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44157612323760986, "best_so_far": -0.0064347474835813046}
+{"call": 11126, "smiles": "O=C(c1ccc(O)cc1)N1CCC(c2cc(F)c(F)c(F)c2)CC1", "score": -0.4875168204307556, "best_so_far": -0.0064347474835813046}
+{"call": 11127, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(Cc2ccccc2)CC1", "score": -0.9468311071395874, "best_so_far": -0.0064347474835813046}
+{"call": 11128, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5385373830795288, "best_so_far": -0.0064347474835813046}
+{"call": 11129, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5302037000656128, "best_so_far": -0.0064347474835813046}
+{"call": 11130, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4688950777053833, "best_so_far": -0.0064347474835813046}
+{"call": 11131, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(O)cc2)CC1", "score": -0.7460492849349976, "best_so_far": -0.0064347474835813046}
+{"call": 11132, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46013343334198, "best_so_far": -0.0064347474835813046}
+{"call": 11133, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5562307238578796, "best_so_far": -0.0064347474835813046}
+{"call": 11134, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5131974220275879, "best_so_far": -0.0064347474835813046}
+{"call": 11135, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5377300977706909, "best_so_far": -0.0064347474835813046}
+{"call": 11136, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9040428400039673, "best_so_far": -0.0064347474835813046}
+{"call": 11137, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1239460706710815, "best_so_far": -0.0064347474835813046}
+{"call": 11138, "smiles": "Cc1ccc(CN2CCN(C(=O)C3CCSc4ccccc43)CC2)cc1", "score": -0.7115830183029175, "best_so_far": -0.0064347474835813046}
+{"call": 11139, "smiles": "Cc1ccc(CN2CCN(C(=O)C3CCCc4ccccc43)CC2)cc1", "score": -0.8168766498565674, "best_so_far": -0.0064347474835813046}
+{"call": 11140, "smiles": "C[C@H](F)CCCC[NH+]1CCC(NC(=O)[C@@H]2CCCC[NH+]2C)CC1", "score": -1.1950654983520508, "best_so_far": -0.0064347474835813046}
+{"call": 11141, "smiles": "[NH3+][C@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8629865050315857, "best_so_far": -0.0064347474835813046}
+{"call": 11142, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCC(NC(=O)N2CCC[C@@H](F)C2)CC1", "score": -0.8707313537597656, "best_so_far": -0.0064347474835813046}
+{"call": 11143, "smiles": "CCC(C)(C)C(=O)N1CCC(NC(=O)C2CCCCC2)CC1", "score": -1.1985530853271484, "best_so_far": -0.0064347474835813046}
+{"call": 11144, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.9661198258399963, "best_so_far": -0.0064347474835813046}
+{"call": 11145, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.108436942100525, "best_so_far": -0.0064347474835813046}
+{"call": 11146, "smiles": "O=C(C[C@H]1CCc2ccccc21)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -0.8139957785606384, "best_so_far": -0.0064347474835813046}
+{"call": 11147, "smiles": "O=C(c1ccccc1Br)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.044182538986206, "best_so_far": -0.0064347474835813046}
+{"call": 11148, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2Cl)C1)c1ccc(Cl)cc1", "score": -0.8197842240333557, "best_so_far": -0.0064347474835813046}
+{"call": 11149, "smiles": "Cc1ccccc1-c1ccc(C(=O)Nc2cccc(F)c2)cc1", "score": -1.0946440696716309, "best_so_far": -0.0064347474835813046}
+{"call": 11150, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.9883769750595093, "best_so_far": -0.0064347474835813046}
+{"call": 11151, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.001663088798523, "best_so_far": -0.0064347474835813046}
+{"call": 11152, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.026050090789795, "best_so_far": -0.0064347474835813046}
+{"call": 11153, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)nc2)CC1", "score": -1.0021038055419922, "best_so_far": -0.0064347474835813046}
+{"call": 11154, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)cn2)CC1", "score": -0.8921646475791931, "best_so_far": -0.0064347474835813046}
+{"call": 11155, "smiles": "O=C(c1cccnc1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.9522711038589478, "best_so_far": -0.0064347474835813046}
+{"call": 11156, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(O)c(O)c(Cl)c3)CC2)cc1", "score": -0.671608030796051, "best_so_far": -0.0064347474835813046}
+{"call": 11157, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.584179162979126, "best_so_far": -0.0064347474835813046}
+{"call": 11158, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3451526463031769, "best_so_far": -0.0064347474835813046}
+{"call": 11159, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4114552438259125, "best_so_far": -0.0064347474835813046}
+{"call": 11160, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3919002115726471, "best_so_far": -0.0064347474835813046}
+{"call": 11161, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.5887886881828308, "best_so_far": -0.0064347474835813046}
+{"call": 11162, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5372467637062073, "best_so_far": -0.0064347474835813046}
+{"call": 11163, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5118367075920105, "best_so_far": -0.0064347474835813046}
+{"call": 11164, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4518708288669586, "best_so_far": -0.0064347474835813046}
+{"call": 11165, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.47998207807540894, "best_so_far": -0.0064347474835813046}
+{"call": 11166, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4648697078227997, "best_so_far": -0.0064347474835813046}
+{"call": 11167, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c2ccccc2n1", "score": -0.5769888162612915, "best_so_far": -0.0064347474835813046}
+{"call": 11168, "smiles": "O=C(c1ccc(F)cc1)N1CCC(c2nc(O)c3ccccc3n2)CC1", "score": -0.5365137457847595, "best_so_far": -0.0064347474835813046}
+{"call": 11169, "smiles": "O=C(c1ccc(O)cc1)N1CCC(c2cc(F)c(F)c(F)c2)CC1", "score": -0.48622018098831177, "best_so_far": -0.0064347474835813046}
+{"call": 11170, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(c2nc(O)c3ccccc3n2)CC1", "score": -0.3796042203903198, "best_so_far": -0.0064347474835813046}
+{"call": 11171, "smiles": "O=C(c1ccc(F)cc1)N1CCC(c2nc(O)c3ccccc3n2)CC1", "score": -0.43690481781959534, "best_so_far": -0.0064347474835813046}
+{"call": 11172, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8382745385169983, "best_so_far": -0.0064347474835813046}
+{"call": 11173, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4733567535877228, "best_so_far": -0.0064347474835813046}
+{"call": 11174, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(O)cc4)CC3)cc2n1", "score": -0.5122355222702026, "best_so_far": -0.0064347474835813046}
+{"call": 11175, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44158557057380676, "best_so_far": -0.0064347474835813046}
+{"call": 11176, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842258930206299, "best_so_far": -0.0064347474835813046}
+{"call": 11177, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.5724882483482361, "best_so_far": -0.0064347474835813046}
+{"call": 11178, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38539910316467285, "best_so_far": -0.0064347474835813046}
+{"call": 11179, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547414422035217, "best_so_far": -0.0064347474835813046}
+{"call": 11180, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.445304274559021, "best_so_far": -0.0064347474835813046}
+{"call": 11181, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3681703209877014, "best_so_far": -0.0064347474835813046}
+{"call": 11182, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.623763918876648, "best_so_far": -0.0064347474835813046}
+{"call": 11183, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084919571876526, "best_so_far": -0.0064347474835813046}
+{"call": 11184, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8575258255004883, "best_so_far": -0.0064347474835813046}
+{"call": 11185, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7798609137535095, "best_so_far": -0.0064347474835813046}
+{"call": 11186, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6500200033187866, "best_so_far": -0.0064347474835813046}
+{"call": 11187, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6047467589378357, "best_so_far": -0.0064347474835813046}
+{"call": 11188, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": -0.0064347474835813046}
+{"call": 11189, "smiles": "NC(N)=O", "score": -2.2731471061706543, "best_so_far": -0.0064347474835813046}
+{"call": 11190, "smiles": "O", "score": -2.546624183654785, "best_so_far": -0.0064347474835813046}
+{"call": 11191, "smiles": "C", "score": -2.5206708908081055, "best_so_far": -0.0064347474835813046}
+{"call": 11192, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.046398878097534, "best_so_far": -0.0064347474835813046}
+{"call": 11193, "smiles": "O=CNc1ccccc1", "score": -2.047835111618042, "best_so_far": -0.0064347474835813046}
+{"call": 11194, "smiles": "C", "score": -2.5206708908081055, "best_so_far": -0.0064347474835813046}
+{"call": 11195, "smiles": "c1ccsc1", "score": -2.234684705734253, "best_so_far": -0.0064347474835813046}
+{"call": 11196, "smiles": "CNC(C)=O", "score": -2.1943607330322266, "best_so_far": -0.0064347474835813046}
+{"call": 11197, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": -0.0064347474835813046}
+{"call": 11198, "smiles": "CCN(C(=O)NC)C1CCCCC1", "score": -1.8303052186965942, "best_so_far": -0.0064347474835813046}
+{"call": 11199, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": -0.0064347474835813046}
+{"call": 11200, "smiles": "C1CCNCC1", "score": -2.1726465225219727, "best_so_far": -0.0064347474835813046}
+{"call": 11201, "smiles": "N", "score": -2.5096166133880615, "best_so_far": -0.0064347474835813046}
+{"call": 11202, "smiles": "CNC=O", "score": -2.279036521911621, "best_so_far": -0.0064347474835813046}
+{"call": 11203, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.058364152908325, "best_so_far": -0.0064347474835813046}
+{"call": 11204, "smiles": "O=CNC1C[NH+](Cc2ccccc2)C1", "score": -1.8397369384765625, "best_so_far": -0.0064347474835813046}
+{"call": 11205, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.046396493911743, "best_so_far": -0.0064347474835813046}
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+{"call": 11207, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.046395778656006, "best_so_far": -0.0064347474835813046}
+{"call": 11208, "smiles": "O=CNCc1ncno1", "score": -2.025862216949463, "best_so_far": -0.0064347474835813046}
+{"call": 11209, "smiles": "O=CNc1ccccc1", "score": -2.047833204269409, "best_so_far": -0.0064347474835813046}
+{"call": 11210, "smiles": "CC(C)(C)c1ccc(NC(N)=O)cc1", "score": -1.7310000658035278, "best_so_far": -0.0064347474835813046}
+{"call": 11211, "smiles": "C1CCCCC1", "score": -2.1826164722442627, "best_so_far": -0.0064347474835813046}
+{"call": 11212, "smiles": "NC=O", "score": -2.3224165439605713, "best_so_far": -0.0064347474835813046}
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+{"call": 11214, "smiles": "C1CC[NH+](C2CCNCC2)CC1", "score": -1.8617790937423706, "best_so_far": -0.0064347474835813046}
+{"call": 11215, "smiles": "C1=CC=C1", "score": -2.3096015453338623, "best_so_far": -0.0064347474835813046}
+{"call": 11216, "smiles": "CN", "score": -2.397263288497925, "best_so_far": -0.0064347474835813046}
+{"call": 11217, "smiles": "C=O", "score": -2.417513132095337, "best_so_far": -0.0064347474835813046}
+{"call": 11218, "smiles": "C=O", "score": -2.4175150394439697, "best_so_far": -0.0064347474835813046}
+{"call": 11219, "smiles": "CC(C)c1cc(C(=O)Nc2ccccc2)n[nH]1", "score": -1.5993447303771973, "best_so_far": -0.0064347474835813046}
+{"call": 11220, "smiles": "C1CCNC1", "score": -2.225653886795044, "best_so_far": -0.0064347474835813046}
+{"call": 11221, "smiles": "Cc1cccc(C(=O)NC2C[NH+](C)C2)c1", "score": -1.7055608034133911, "best_so_far": -0.0064347474835813046}
+{"call": 11222, "smiles": "O=C(NCC1C[NH+](C2CCCC2)C1)C1=CC=C1", "score": -1.6623891592025757, "best_so_far": -0.0064347474835813046}
+{"call": 11223, "smiles": "CCOc1ccccc1", "score": -2.0914759635925293, "best_so_far": -0.0064347474835813046}
+{"call": 11224, "smiles": "CNC=O", "score": -2.269270896911621, "best_so_far": -0.0064347474835813046}
+{"call": 11225, "smiles": "NC(=O)Nc1ccccc1", "score": -1.9774740934371948, "best_so_far": -0.0064347474835813046}
+{"call": 11226, "smiles": "NC(=O)c1csc(-c2ccccc2)n1", "score": -1.6682624816894531, "best_so_far": -0.0064347474835813046}
+{"call": 11227, "smiles": "CNC(=O)c1cscn1", "score": -1.9247077703475952, "best_so_far": -0.0064347474835813046}
+{"call": 11228, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": -0.0064347474835813046}
+{"call": 11229, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": -0.0064347474835813046}
+{"call": 11230, "smiles": "CC(C)c1ncon1", "score": -1.989132285118103, "best_so_far": -0.0064347474835813046}
+{"call": 11231, "smiles": "Cc1ncno1", "score": -2.1431539058685303, "best_so_far": -0.0064347474835813046}
+{"call": 11232, "smiles": "Cn1ccc(C(=O)NCc2ccc(N)cc2)n1", "score": -1.5916132926940918, "best_so_far": -0.0064347474835813046}
+{"call": 11233, "smiles": "CNC(=O)c1ccccc1", "score": -1.9662728309631348, "best_so_far": -0.0064347474835813046}
+{"call": 11234, "smiles": "CC1CC(C[NH+]2CC(NC=O)C2)C1", "score": -1.8229265213012695, "best_so_far": -0.0064347474835813046}
+{"call": 11235, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.0159289836883545, "best_so_far": -0.0064347474835813046}
+{"call": 11236, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.005903720855713, "best_so_far": -0.0064347474835813046}
+{"call": 11237, "smiles": "O=C(NCC1C[NH+](C2CCCCC2)C1)C1=CC=C1", "score": -1.6290833950042725, "best_so_far": -0.0064347474835813046}
+{"call": 11238, "smiles": "O=CNC1C[NH+](Cc2ccccc2)C1", "score": -1.8397369384765625, "best_so_far": -0.0064347474835813046}
+{"call": 11239, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.046393632888794, "best_so_far": -0.0064347474835813046}
+{"call": 11240, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.046394109725952, "best_so_far": -0.0064347474835813046}
+{"call": 11241, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.0463922023773193, "best_so_far": -0.0064347474835813046}
+{"call": 11242, "smiles": "NC(=O)Nc1ccc(N2CCCC2)cc1", "score": -1.7298588752746582, "best_so_far": -0.0064347474835813046}
+{"call": 11243, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.0159294605255127, "best_so_far": -0.0064347474835813046}
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+{"call": 11247, "smiles": "NC(=O)N1CCCCC1", "score": -1.9739173650741577, "best_so_far": -0.0064347474835813046}
+{"call": 11248, "smiles": "Cn1ccc(C(=O)NCc2ccccc2)n1", "score": -1.7036304473876953, "best_so_far": -0.0064347474835813046}
+{"call": 11249, "smiles": "Cn1ccc(C(=O)NCc2ccc(N)cc2)n1", "score": -1.5396804809570312, "best_so_far": -0.0064347474835813046}
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+{"call": 11252, "smiles": "O=CNCC1C[NH2+]C1", "score": -2.0720574855804443, "best_so_far": -0.0064347474835813046}
+{"call": 11253, "smiles": "O=CNCC1C[NH2+]C1", "score": -2.0719306468963623, "best_so_far": -0.0064347474835813046}
+{"call": 11254, "smiles": "O=C(NCC1C[NH+](C2CCCCC2)C1)C1=CC=C1", "score": -1.6306617259979248, "best_so_far": -0.0064347474835813046}
+{"call": 11255, "smiles": "O=CNCC1C[NH2+]C1", "score": -2.072702646255493, "best_so_far": -0.0064347474835813046}
+{"call": 11256, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": -0.0064347474835813046}
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+{"call": 11258, "smiles": "CC1(NC=O)CC[NH2+]C1", "score": -2.074101686477661, "best_so_far": -0.0064347474835813046}
+{"call": 11259, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": -0.0064347474835813046}
+{"call": 11260, "smiles": "C[NH+]1CCN(c2ccc(NC(N)=O)cc2)CC1", "score": -1.6196625232696533, "best_so_far": -0.0064347474835813046}
+{"call": 11261, "smiles": "NC(=O)Nc1ccc(N2CCCC2)cc1", "score": -1.7298344373703003, "best_so_far": -0.0064347474835813046}
+{"call": 11262, "smiles": "NC(=O)Nc1ccc(N2CCCC2=O)cc1", "score": -1.6544891595840454, "best_so_far": -0.0064347474835813046}
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+{"call": 11265, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.0463948249816895, "best_so_far": -0.0064347474835813046}
+{"call": 11266, "smiles": "C[NH+]1CC(NC(=O)C2=CC=C2)C1", "score": -1.8499445915222168, "best_so_far": -0.0064347474835813046}
+{"call": 11267, "smiles": "O=CNC1C[NH+](CC2CCCC2)C1", "score": -1.854884147644043, "best_so_far": -0.0064347474835813046}
+{"call": 11268, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.046400308609009, "best_so_far": -0.0064347474835813046}
+{"call": 11269, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.046396017074585, "best_so_far": -0.0064347474835813046}
+{"call": 11270, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.0463945865631104, "best_so_far": -0.0064347474835813046}
+{"call": 11271, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.046391248703003, "best_so_far": -0.0064347474835813046}
+{"call": 11272, "smiles": "CC(C)C1CCN(C(N)=O)CC1", "score": -1.743535041809082, "best_so_far": -0.0064347474835813046}
+{"call": 11273, "smiles": "CC(C)C1CCN(C(N)=O)CC1", "score": -1.7451797723770142, "best_so_far": -0.0064347474835813046}
+{"call": 11274, "smiles": "NC(=O)N1CCCCC1", "score": -1.9696919918060303, "best_so_far": -0.0064347474835813046}
+{"call": 11275, "smiles": "NC(=O)c1cscn1", "score": -1.9557788372039795, "best_so_far": -0.0064347474835813046}
+{"call": 11276, "smiles": "CNC(=O)c1cscn1", "score": -1.9561823606491089, "best_so_far": -0.0064347474835813046}
+{"call": 11277, "smiles": "NC(=O)c1csc(-c2ccc(F)cc2)n1", "score": -1.3218659162521362, "best_so_far": -0.0064347474835813046}
+{"call": 11278, "smiles": "CNC(=O)c1cscn1", "score": -1.9247064590454102, "best_so_far": -0.0064347474835813046}
+{"call": 11279, "smiles": "O=C(Nc1ccccc1C1CCCC1)c1ccc2cn[nH]c2c1", "score": -1.0063540935516357, "best_so_far": -0.0064347474835813046}
+{"call": 11280, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCCCC2)cc1", "score": -1.564062237739563, "best_so_far": -0.0064347474835813046}
+{"call": 11281, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2233688831329346, "best_so_far": -0.0064347474835813046}
+{"call": 11282, "smiles": "Fc1ccc(-n2nnnc2CNc2ccc(Cl)cc2F)cc1", "score": -0.5441668629646301, "best_so_far": -0.0064347474835813046}
+{"call": 11283, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.305185079574585, "best_so_far": -0.0064347474835813046}
+{"call": 11284, "smiles": "Cc1nc2cc(C(=O)NCC3CC[NH+](C)CC3)ccc2o1", "score": -1.0924400091171265, "best_so_far": -0.0064347474835813046}
+{"call": 11285, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9725850224494934, "best_so_far": -0.0064347474835813046}
+{"call": 11286, "smiles": "O=C(CSCc1ccc2c(c1)OCCO2)N1CCCCC1", "score": -1.4709436893463135, "best_so_far": -0.0064347474835813046}
+{"call": 11287, "smiles": "C[C@H](C(=O)NC[C@H]1CCC[NH+](C)C1)c1ccc(Cl)cc1Cl", "score": -0.7707280516624451, "best_so_far": -0.0064347474835813046}
+{"call": 11288, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.2215521335601807, "best_so_far": -0.0064347474835813046}
+{"call": 11289, "smiles": "Cc1cc(C)c(C(=O)NCCc2ccc(Cl)cc2)c(N)c1", "score": -0.8993661999702454, "best_so_far": -0.0064347474835813046}
+{"call": 11290, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599764347076416, "best_so_far": -0.0064347474835813046}
+{"call": 11291, "smiles": "C[C@H]1CNC(=O)N1c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.2494916915893555, "best_so_far": -0.0064347474835813046}
+{"call": 11292, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccns3)CC2)cc1", "score": -1.0232690572738647, "best_so_far": -0.0064347474835813046}
+{"call": 11293, "smiles": "C[NH+]1CCN(c2ccc(OCc3ccc(Cl)cc3)cc2)CC1", "score": -1.291712999343872, "best_so_far": -0.0064347474835813046}
+{"call": 11294, "smiles": "O=C(c1ccc(O)cc1)N1CC[NH+](CCc2ccccc2)CC1", "score": -1.5184059143066406, "best_so_far": -0.0064347474835813046}
+{"call": 11295, "smiles": "O=C(c1ccccc1F)N1CCCC[C@H]1Cc1ccc(Cl)cc1", "score": -0.9030793309211731, "best_so_far": -0.0064347474835813046}
+{"call": 11296, "smiles": "O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)OCO2", "score": -1.4745835065841675, "best_so_far": -0.0064347474835813046}
+{"call": 11297, "smiles": "C[NH+]1CC[C@@]2(CCCN(C(=O)NCc3ccccc3)C2)C1", "score": -1.5589120388031006, "best_so_far": -0.0064347474835813046}
+{"call": 11298, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9047588109970093, "best_so_far": -0.0064347474835813046}
+{"call": 11299, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1", "score": -1.1172215938568115, "best_so_far": -0.0064347474835813046}
+{"call": 11300, "smiles": "O=C(Nc1cccc(-c2ccccc2)c1)c1cc(Cl)ccc1F", "score": -0.9703155159950256, "best_so_far": -0.0064347474835813046}
+{"call": 11301, "smiles": "O=C(Cc1cccnc1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.4087578058242798, "best_so_far": -0.0064347474835813046}
+{"call": 11302, "smiles": "CN1CCN(c2cccc(C(=O)Nc3ccccc3)c2)C1=O", "score": -1.2412139177322388, "best_so_far": -0.0064347474835813046}
+{"call": 11303, "smiles": "CCNCCN1CCN(Cc2ccc(F)cc2)CC1", "score": -1.626182198524475, "best_so_far": -0.0064347474835813046}
+{"call": 11304, "smiles": "O=C(Nc1ccc([O-])cc1Cl)N1CCC[C@@H](c2ccccc2)C1", "score": -1.0654833316802979, "best_so_far": -0.0064347474835813046}
+{"call": 11305, "smiles": "Fc1ccc(N2CCC(COc3ccc(Cl)cc3)CC2)cc1", "score": -1.1782875061035156, "best_so_far": -0.0064347474835813046}
+{"call": 11306, "smiles": "O=C(Cc1ccc(C(=O)O)cc1)Oc1ccc(I)cc1", "score": -1.4162499904632568, "best_so_far": -0.0064347474835813046}
+{"call": 11307, "smiles": "O=C(Nc1ccc(-n2cccn2)cc1)NC1CC1", "score": -1.614769697189331, "best_so_far": -0.0064347474835813046}
+{"call": 11308, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1230206489562988, "best_so_far": -0.0064347474835813046}
+{"call": 11309, "smiles": "C[C@H](NC(=O)N1CCc2ccccc2C1)c1ccc(Cl)cc1F", "score": -0.6436537504196167, "best_so_far": -0.0064347474835813046}
+{"call": 11310, "smiles": "Cc1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.4507790803909302, "best_so_far": -0.0064347474835813046}
+{"call": 11311, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3Cl)no2)cc1", "score": -0.8996883034706116, "best_so_far": -0.0064347474835813046}
+{"call": 11312, "smiles": "c1ccc(Cn2nc(-c3ccccc3)c(-c3ccccc3)n2)cc1", "score": -1.1641825437545776, "best_so_far": -0.0064347474835813046}
+{"call": 11313, "smiles": "Fc1ccc(-c2noc(COc3ccc(Br)cc3)n2)c(Cl)c1", "score": -0.7389034032821655, "best_so_far": -0.0064347474835813046}
+{"call": 11314, "smiles": "c1ccc(-c2ccc(Cn3nnnc3-c3ccccc3)cc2)cc1", "score": -1.0938408374786377, "best_so_far": -0.0064347474835813046}
+{"call": 11315, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.1382248401641846, "best_so_far": -0.0064347474835813046}
+{"call": 11316, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccc(F)cc1F)c1ccnnc1", "score": -0.7030068039894104, "best_so_far": -0.0064347474835813046}
+{"call": 11317, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.195347547531128, "best_so_far": -0.0064347474835813046}
+{"call": 11318, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8318707346916199, "best_so_far": -0.0064347474835813046}
+{"call": 11319, "smiles": "Fc1ccc(O[C@H]2CC[NH+](Cc3ccc(Br)cc3Cl)C2)cc1", "score": -0.9927166104316711, "best_so_far": -0.0064347474835813046}
+{"call": 11320, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCC2(CCCO2)CC1", "score": -1.501969814300537, "best_so_far": -0.0064347474835813046}
+{"call": 11321, "smiles": "CC(C)C(=O)N1CCC([NH2+]Cc2ccc(F)cc2F)CC1", "score": -0.959825873374939, "best_so_far": -0.0064347474835813046}
+{"call": 11322, "smiles": "Cc1nc2cc(C[NH+]3CCC(O)(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.9396888017654419, "best_so_far": -0.0064347474835813046}
+{"call": 11323, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.5169405937194824, "best_so_far": -0.0064347474835813046}
+{"call": 11324, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0689921379089355, "best_so_far": -0.0064347474835813046}
+{"call": 11325, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cn1", "score": -0.9327183961868286, "best_so_far": -0.0064347474835813046}
+{"call": 11326, "smiles": "O=C(Cc1ccc(Cl)cc1)NCc1ccc2occc2c1", "score": -1.3156664371490479, "best_so_far": -0.0064347474835813046}
+{"call": 11327, "smiles": "O=C(c1ccccc1Cl)N1CCCC[C@@H]1Cc1ccc(F)cc1", "score": -1.0026633739471436, "best_so_far": -0.0064347474835813046}
+{"call": 11328, "smiles": "Cn1cc(C(=O)N2CCC[C@@H]2Cc2ccc(F)cc2)cn1", "score": -1.079582929611206, "best_so_far": -0.0064347474835813046}
+{"call": 11329, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.125211238861084, "best_so_far": -0.0064347474835813046}
+{"call": 11330, "smiles": "O=C(c1ccc(I)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.9060983061790466, "best_so_far": -0.0064347474835813046}
+{"call": 11331, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1060714721679688, "best_so_far": -0.0064347474835813046}
+{"call": 11332, "smiles": "C[C@H]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3F)CC2)C1", "score": -1.0434939861297607, "best_so_far": -0.0064347474835813046}
+{"call": 11333, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -0.9962224960327148, "best_so_far": -0.0064347474835813046}
+{"call": 11334, "smiles": "O=CN1CCN(c2ccccc2Cl)CC1", "score": -1.640886902809143, "best_so_far": -0.0064347474835813046}
+{"call": 11335, "smiles": "CCOc1ccc(CNC2CC(C)(C)C2)cc1", "score": -1.6914860010147095, "best_so_far": -0.0064347474835813046}
+{"call": 11336, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1547787189483643, "best_so_far": -0.0064347474835813046}
+{"call": 11337, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9535845518112183, "best_so_far": -0.0064347474835813046}
+{"call": 11338, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)C1", "score": -1.061435580253601, "best_so_far": -0.0064347474835813046}
+{"call": 11339, "smiles": "CN1CCN(c2cccc(COc3ccc(F)cc3)c2)CC1", "score": -1.3253178596496582, "best_so_far": -0.0064347474835813046}
+{"call": 11340, "smiles": "CCCCOc1cccc(C(=O)Nc2ccccc2)c1", "score": -1.681904673576355, "best_so_far": -0.0064347474835813046}
+{"call": 11341, "smiles": "O=C(COc1ccccc1)Nc1cccc(CCO)c1", "score": -1.6504738330841064, "best_so_far": -0.0064347474835813046}
+{"call": 11342, "smiles": "C[NH+]1CCN(c2cccc(NCc3ccc(I)cc3)c2)CC1", "score": -1.1502091884613037, "best_so_far": -0.0064347474835813046}
+{"call": 11343, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1)c1ccc(Cl)cc1F", "score": -0.8234265446662903, "best_so_far": -0.0064347474835813046}
+{"call": 11344, "smiles": "Cc1ccc(N2CCC(NC(=O)N3CCCOCC3)CC2)cc1", "score": -1.3606464862823486, "best_so_far": -0.0064347474835813046}
+{"call": 11345, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)N1CCCCCC1", "score": -1.121036171913147, "best_so_far": -0.0064347474835813046}
+{"call": 11346, "smiles": "O=C(NC1CCCCCC1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.1495256423950195, "best_so_far": -0.0064347474835813046}
+{"call": 11347, "smiles": "Fc1ccc(OCc2noc(-c3ccc(F)cc3Cl)n2)cc1", "score": -0.8265953063964844, "best_so_far": -0.0064347474835813046}
+{"call": 11348, "smiles": "Fc1ccc(OCc2nc(-c3ccc(Br)cc3)no2)c(F)c1", "score": -0.8237729668617249, "best_so_far": -0.0064347474835813046}
+{"call": 11349, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Br)cc3)no2)c(F)c1", "score": -0.8889368772506714, "best_so_far": -0.0064347474835813046}
+{"call": 11350, "smiles": "Fc1ccc(-c2nnc(SCc3ccc(F)cc3F)o2)cc1", "score": -0.8503602147102356, "best_so_far": -0.0064347474835813046}
+{"call": 11351, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0566314458847046, "best_so_far": -0.0064347474835813046}
+{"call": 11352, "smiles": "Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0305523872375488, "best_so_far": -0.0064347474835813046}
+{"call": 11353, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.4166556596755981, "best_so_far": -0.0064347474835813046}
+{"call": 11354, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.0550833940505981, "best_so_far": -0.0064347474835813046}
+{"call": 11355, "smiles": "Cc1cc(F)ccc1C[NH2+][C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -0.8983885645866394, "best_so_far": -0.0064347474835813046}
+{"call": 11356, "smiles": "Cc1ccc(NC(=O)COc2ccc(Br)cc2Cl)c(C)c1", "score": -0.9018484354019165, "best_so_far": -0.0064347474835813046}
+{"call": 11357, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(C)c1", "score": -1.0313997268676758, "best_so_far": -0.0064347474835813046}
+{"call": 11358, "smiles": "Clc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "score": -0.6935817003250122, "best_so_far": -0.0064347474835813046}
+{"call": 11359, "smiles": "O=C(c1ccc(F)cn1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.9445230960845947, "best_so_far": -0.0064347474835813046}
+{"call": 11360, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8578596115112305, "best_so_far": -0.0064347474835813046}
+{"call": 11361, "smiles": "O=C(c1ccc(O)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1581782102584839, "best_so_far": -0.0064347474835813046}
+{"call": 11362, "smiles": "Nc1ccc(F)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1", "score": -1.0640853643417358, "best_so_far": -0.0064347474835813046}
+{"call": 11363, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cc1", "score": -1.1123087406158447, "best_so_far": -0.0064347474835813046}
+{"call": 11364, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9835768342018127, "best_so_far": -0.0064347474835813046}
+{"call": 11365, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9791409969329834, "best_so_far": -0.0064347474835813046}
+{"call": 11366, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.0397467613220215, "best_so_far": -0.0064347474835813046}
+{"call": 11367, "smiles": "Cc1ccc(C2(O)CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1", "score": -1.3503824472427368, "best_so_far": -0.0064347474835813046}
+{"call": 11368, "smiles": "Cc1nc2ccc(C[NH+]3CCC(O)(c4ccc(F)cc4)CC3)cc2[nH]1", "score": -0.9109213948249817, "best_so_far": -0.0064347474835813046}
+{"call": 11369, "smiles": "O=[N+]([O-])c1ccc(CN2CCC(O)(c3ccc(Br)cc3)CC2)cc1", "score": -1.171730637550354, "best_so_far": -0.0064347474835813046}
+{"call": 11370, "smiles": "OC1(Cc2ccc(F)cc2)CC[NH+](Cc2ccccn2)CC1", "score": -1.5060571432113647, "best_so_far": -0.0064347474835813046}
+{"call": 11371, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.304567813873291, "best_so_far": -0.0064347474835813046}
+{"call": 11372, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2124953269958496, "best_so_far": -0.0064347474835813046}
+{"call": 11373, "smiles": "O=C(Nc1ccccc1Br)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.0104408264160156, "best_so_far": -0.0064347474835813046}
+{"call": 11374, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -1.4098994731903076, "best_so_far": -0.0064347474835813046}
+{"call": 11375, "smiles": "Clc1ccc(CSc2nnc(-c3ccc(Br)cc3)o2)c(Cl)c1", "score": -0.5574055314064026, "best_so_far": -0.0064347474835813046}
+{"call": 11376, "smiles": "Oc1ccc(-c2nnc(SCc3ccc(F)cc3F)o2)cc1", "score": -0.9834336042404175, "best_so_far": -0.0064347474835813046}
+{"call": 11377, "smiles": "Fc1ccc(-c2noc(COc3ccc(Cl)cc3F)n2)cc1", "score": -0.8514923453330994, "best_so_far": -0.0064347474835813046}
+{"call": 11378, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(Cl)c1", "score": -0.9106264114379883, "best_so_far": -0.0064347474835813046}
+{"call": 11379, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -1.081506371498108, "best_so_far": -0.0064347474835813046}
+{"call": 11380, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1ccc(F)cc1O", "score": -1.0191867351531982, "best_so_far": -0.0064347474835813046}
+{"call": 11381, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -1.0809276103973389, "best_so_far": -0.0064347474835813046}
+{"call": 11382, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.9508277773857117, "best_so_far": -0.0064347474835813046}
+{"call": 11383, "smiles": "Cc1cc(Cl)ccc1OCc1noc(-c2ccc(N)cc2)n1", "score": -0.9002555012702942, "best_so_far": -0.0064347474835813046}
+{"call": 11384, "smiles": "Cc1ccc(-c2noc(COc3ccc(Br)cc3F)n2)cc1", "score": -0.861455500125885, "best_so_far": -0.0064347474835813046}
+{"call": 11385, "smiles": "[O-]c1ccc(-c2nc(COc3ccc(F)cc3F)no2)cc1", "score": -0.9677614569664001, "best_so_far": -0.0064347474835813046}
+{"call": 11386, "smiles": "Fc1ccc(-c2noc(COc3ccc(Br)cc3)n2)c(F)c1", "score": -0.8131502270698547, "best_so_far": -0.0064347474835813046}
+{"call": 11387, "smiles": "Cc1ccc(-c2nc(COc3ccc(C)cc3F)no2)cc1", "score": -1.031692624092102, "best_so_far": -0.0064347474835813046}
+{"call": 11388, "smiles": "Cc1cc(Br)ccc1OCc1nc(-c2ccc(O)cc2)no1", "score": -0.9837074875831604, "best_so_far": -0.0064347474835813046}
+{"call": 11389, "smiles": "Cc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)c(C)c1", "score": -0.9651646614074707, "best_so_far": -0.0064347474835813046}
+{"call": 11390, "smiles": "Cc1cc(F)ccc1-c1nc(COc2ccc(F)cc2)no1", "score": -0.9481073617935181, "best_so_far": -0.0064347474835813046}
+{"call": 11391, "smiles": "Fc1ccc(-c2nc(CNc3ccc(Cl)cc3F)cs2)cc1", "score": -0.6572495102882385, "best_so_far": -0.0064347474835813046}
+{"call": 11392, "smiles": "Cc1cc(Br)ccc1-c1nc(COc2ccc(F)cc2)no1", "score": -0.8667292594909668, "best_so_far": -0.0064347474835813046}
+{"call": 11393, "smiles": "Fc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "score": -0.7825822234153748, "best_so_far": -0.0064347474835813046}
+{"call": 11394, "smiles": "Cc1ccc(-c2noc(COc3ccc(F)cc3Cl)n2)cc1", "score": -1.0034873485565186, "best_so_far": -0.0064347474835813046}
+{"call": 11395, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9980222582817078, "best_so_far": -0.0064347474835813046}
+{"call": 11396, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.997796356678009, "best_so_far": -0.0064347474835813046}
+{"call": 11397, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8710893392562866, "best_so_far": -0.0064347474835813046}
+{"call": 11398, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9300614595413208, "best_so_far": -0.0064347474835813046}
+{"call": 11399, "smiles": "Fc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "score": -0.7825874090194702, "best_so_far": -0.0064347474835813046}
+{"call": 11400, "smiles": "Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)c(F)c1", "score": -0.9669796228408813, "best_so_far": -0.0064347474835813046}
+{"call": 11401, "smiles": "Fc1cc(Br)ccc1OCc1nc(-c2ccc(Cl)cc2)no1", "score": -0.7660458087921143, "best_so_far": -0.0064347474835813046}
+{"call": 11402, "smiles": "Fc1cc(Br)ccc1OCc1nc(-c2ccc(Cl)cc2)no1", "score": -0.7660582065582275, "best_so_far": -0.0064347474835813046}
+{"call": 11403, "smiles": "Fc1ccc([C@H]2CCC[C@@H]2[NH2+]Cc2ccc(F)cc2Cl)cc1", "score": -0.8571328520774841, "best_so_far": -0.0064347474835813046}
+{"call": 11404, "smiles": "Fc1ccc(C[C@@H]2CCC[NH+]2Cc2ccc(F)cc2F)cc1", "score": -0.9379668831825256, "best_so_far": -0.0064347474835813046}
+{"call": 11405, "smiles": "Fc1ccc(C[NH2+][C@H]2CCC[C@H]2c2ccc(Br)cc2)c(F)c1", "score": -0.7267058491706848, "best_so_far": -0.0064347474835813046}
+{"call": 11406, "smiles": "Fc1ccc([C@H]2CCC[C@@H]2[NH2+]Cc2ccc(F)cc2F)cc1", "score": -0.8312069773674011, "best_so_far": -0.0064347474835813046}
+{"call": 11407, "smiles": "Cc1ccc(C[NH2+][C@@H]2CCCN(c3ccc(Br)cc3)C2)nc1", "score": -1.0274221897125244, "best_so_far": -0.0064347474835813046}
+{"call": 11408, "smiles": "C[C@@H]1CCCN(C(=O)c2ccc(C(=O)N3CCCC3)cc2)C1", "score": -1.2726351022720337, "best_so_far": -0.0064347474835813046}
+{"call": 11409, "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(CCCC)cc1", "score": -1.4191787242889404, "best_so_far": -0.0064347474835813046}
+{"call": 11410, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c(O)c1", "score": -1.1447315216064453, "best_so_far": -0.0064347474835813046}
+{"call": 11411, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)on1", "score": -1.0583893060684204, "best_so_far": -0.0064347474835813046}
+{"call": 11412, "smiles": "O=C(CCc1ccccn1)NC1CCN(c2ccccc2)CC1", "score": -1.4808399677276611, "best_so_far": -0.0064347474835813046}
+{"call": 11413, "smiles": "Cc1ccc(CNc2cc(-c3ccccc3)nc(N)n2)cc1", "score": -1.0480328798294067, "best_so_far": -0.0064347474835813046}
+{"call": 11414, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -0.9826781153678894, "best_so_far": -0.0064347474835813046}
+{"call": 11415, "smiles": "O=C(c1ccc(F)cc1)N1CCC(CCc2ccccc2)CC1", "score": -1.2952964305877686, "best_so_far": -0.0064347474835813046}
+{"call": 11416, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@H]1CCCSC1", "score": -0.8072499632835388, "best_so_far": -0.0064347474835813046}
+{"call": 11417, "smiles": "Cc1cnccc1C(=O)Nc1cccc(N2CC[NH+](C)CC2)c1", "score": -1.057816982269287, "best_so_far": -0.0064347474835813046}
+{"call": 11418, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(O)c(O)c2)CC1", "score": -1.429325819015503, "best_so_far": -0.0064347474835813046}
+{"call": 11419, "smiles": "[NH3+][C@H]1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2205052375793457, "best_so_far": -0.0064347474835813046}
+{"call": 11420, "smiles": "Nc1ccc(-c2ccc(O)cc2)c(OCc2ccccc2)c1", "score": -1.357694387435913, "best_so_far": -0.0064347474835813046}
+{"call": 11421, "smiles": "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(F)cc2)C1", "score": -1.2911854982376099, "best_so_far": -0.0064347474835813046}
+{"call": 11422, "smiles": "Fc1ccc(NCc2ccc(N3CCOCC3)cc2)cc1Cl", "score": -1.127056360244751, "best_so_far": -0.0064347474835813046}
+{"call": 11423, "smiles": "Cc1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1", "score": -1.5175589323043823, "best_so_far": -0.0064347474835813046}
+{"call": 11424, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]c(C)nc3c2)cc1", "score": -1.0258418321609497, "best_so_far": -0.0064347474835813046}
+{"call": 11425, "smiles": "O=C(NC1CCCC1)C(=O)N1CCC(c2ccccc2)CC1", "score": -1.3699111938476562, "best_so_far": -0.0064347474835813046}
+{"call": 11426, "smiles": "C[C@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0985031127929688, "best_so_far": -0.0064347474835813046}
+{"call": 11427, "smiles": "C[C@H]1CN(Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.4021673202514648, "best_so_far": -0.0064347474835813046}
+{"call": 11428, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.4356387853622437, "best_so_far": -0.0064347474835813046}
+{"call": 11429, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.3126168251037598, "best_so_far": -0.0064347474835813046}
+{"call": 11430, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(F)c1", "score": -0.9990265369415283, "best_so_far": -0.0064347474835813046}
+{"call": 11431, "smiles": "c1ccc(C[NH+]2CCC(Nc3ncc4cccnc4n3)CC2)cc1", "score": -0.9692901372909546, "best_so_far": -0.0064347474835813046}
+{"call": 11432, "smiles": "CC(C)[NH+]1CCN(C(=O)C(=O)Nc2ncc(Br)s2)CC1", "score": -0.7163149118423462, "best_so_far": -0.0064347474835813046}
+{"call": 11433, "smiles": "O=C(COC(=O)c1ccccc1)Nc1ccccc1", "score": -1.6869468688964844, "best_so_far": -0.0064347474835813046}
+{"call": 11434, "smiles": "O=C(c1cccc(F)c1)N1CCN(CCc2ccccc2)CC1", "score": -1.3442388772964478, "best_so_far": -0.0064347474835813046}
+{"call": 11435, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.131035566329956, "best_so_far": -0.0064347474835813046}
+{"call": 11436, "smiles": "Cc1ccc(NC(=O)Nc2ccc3c(c2)CCCC3)cc1", "score": -1.3039768934249878, "best_so_far": -0.0064347474835813046}
+{"call": 11437, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.329379916191101, "best_so_far": -0.0064347474835813046}
+{"call": 11438, "smiles": "CN1CCN(c2ccc(NCc3ccc(N)cc3)cc2)CC1", "score": -1.3050141334533691, "best_so_far": -0.0064347474835813046}
+{"call": 11439, "smiles": "CC(C)c1nc(C[NH+]2CCC(c3ccc(O)cc3)CC2)no1", "score": -1.0677002668380737, "best_so_far": -0.0064347474835813046}
+{"call": 11440, "smiles": "O=C([C@@H](O)C1CC1)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.227636456489563, "best_so_far": -0.0064347474835813046}
+{"call": 11441, "smiles": "O=C(c1ccc(Br)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -0.7541441321372986, "best_so_far": -0.0064347474835813046}
+{"call": 11442, "smiles": "C[C@H](C(=O)N1CC[NH+](CC2CC2)CC1)c1ccc(Cl)cc1", "score": -1.162152647972107, "best_so_far": -0.0064347474835813046}
+{"call": 11443, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0256547927856445, "best_so_far": -0.0064347474835813046}
+{"call": 11444, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8623649477958679, "best_so_far": -0.0064347474835813046}
+{"call": 11445, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cn1", "score": -0.9894178509712219, "best_so_far": -0.0064347474835813046}
+{"call": 11446, "smiles": "O=C(NCc1ccc(F)cc1)N1CCC2(CCOCC2)C1", "score": -1.541925072669983, "best_so_far": -0.0064347474835813046}
+{"call": 11447, "smiles": "CN1CCN(c2ccc(OCc3ccccc3)cc2)C1=O", "score": -1.4909679889678955, "best_so_far": -0.0064347474835813046}
+{"call": 11448, "smiles": "Cc1cc(NCc2ccc(O)cc2)ccc1-c1ccccc1", "score": -1.3631943464279175, "best_so_far": -0.0064347474835813046}
+{"call": 11449, "smiles": "CC(C)(O)CC(=O)N[C@@H]1CCC[NH+](Cc2ccccc2)C1", "score": -1.5794388055801392, "best_so_far": -0.0064347474835813046}
+{"call": 11450, "smiles": "C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1", "score": -1.4991661310195923, "best_so_far": -0.0064347474835813046}
+{"call": 11451, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.278157114982605, "best_so_far": -0.0064347474835813046}
+{"call": 11452, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.926965594291687, "best_so_far": -0.0064347474835813046}
+{"call": 11453, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)c1ccc(Cl)o1", "score": -1.081416368484497, "best_so_far": -0.0064347474835813046}
+{"call": 11454, "smiles": "CC(=O)N1CCC(NC(=O)N2CCC3(CCCO3)CC2)CC1", "score": -1.4457597732543945, "best_so_far": -0.0064347474835813046}
+{"call": 11455, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382904052734375, "best_so_far": -0.0064347474835813046}
+{"call": 11456, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1cccc(-c2nn[n-]n2)c1", "score": -0.8212475776672363, "best_so_far": -0.0064347474835813046}
+{"call": 11457, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9067649245262146, "best_so_far": -0.0064347474835813046}
+{"call": 11458, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.9966052770614624, "best_so_far": -0.0064347474835813046}
+{"call": 11459, "smiles": "Cc1ccsc1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O", "score": -0.7803388833999634, "best_so_far": -0.0064347474835813046}
+{"call": 11460, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCC[C@@H]3O)CC2)cc1", "score": -1.2001080513000488, "best_so_far": -0.0064347474835813046}
+{"call": 11461, "smiles": "O=C(Nc1ccc(Cl)s1)c1ccn(-c2ccc(F)cc2)n1", "score": -0.8791946768760681, "best_so_far": -0.0064347474835813046}
+{"call": 11462, "smiles": "Cc1ccc([C@H]2CCCC[C@H](NC(=O)c3ccccc3)C2)cc1", "score": -1.3019495010375977, "best_so_far": -0.0064347474835813046}
+{"call": 11463, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(C)nc3)CC2)cc1", "score": -1.3322957754135132, "best_so_far": -0.0064347474835813046}
+{"call": 11464, "smiles": "Cc1ccc(CN2CC[NH+](C[C@@H]3CCCCO3)C[C@@H]2C)cc1", "score": -1.448804497718811, "best_so_far": -0.0064347474835813046}
+{"call": 11465, "smiles": "O=S(=O)(CCN1CCCCC1)NCc1ccc(F)cc1", "score": -1.595529556274414, "best_so_far": -0.0064347474835813046}
+{"call": 11466, "smiles": "Fc1cc(Br)ccc1C[NH2+][C@H]1CC[C@@](F)(c2ccccc2)C1", "score": -0.9738362431526184, "best_so_far": -0.0064347474835813046}
+{"call": 11467, "smiles": "O=C(NCc1ccccc1)c1cccc(CCCO)c1", "score": -1.6255316734313965, "best_so_far": -0.0064347474835813046}
+{"call": 11468, "smiles": "CC1CC(NCc2ccc(F)cc2)CCN1c1ccccc1", "score": -1.1959047317504883, "best_so_far": -0.0064347474835813046}
+{"call": 11469, "smiles": "Clc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1I", "score": -0.9972236156463623, "best_so_far": -0.0064347474835813046}
+{"call": 11470, "smiles": "C[NH+]1CC[C@@]2(CCCN(C(=O)NCc3ccccc3)C2)C1", "score": -1.558739423751831, "best_so_far": -0.0064347474835813046}
+{"call": 11471, "smiles": "O=C(C(O)=Nc1ccc(F)cc1)N1CCN(CC2CCCCC2)CC1", "score": -1.0111712217330933, "best_so_far": -0.0064347474835813046}
+{"call": 11472, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(CC2CCCCC2)CC1", "score": -0.9101766347885132, "best_so_far": -0.0064347474835813046}
+{"call": 11473, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(CC2CCCCC2)CC1", "score": -0.835607647895813, "best_so_far": -0.0064347474835813046}
+{"call": 11474, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCN(CC2CCCCC2)CC1", "score": -0.896589457988739, "best_so_far": -0.0064347474835813046}
+{"call": 11475, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CCC[C@H]([NH3+])C3)cc2)cc1", "score": -1.114131212234497, "best_so_far": -0.0064347474835813046}
+{"call": 11476, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1cccnc1", "score": -1.05807626247406, "best_so_far": -0.0064347474835813046}
+{"call": 11477, "smiles": "CC(C)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccnn1C", "score": -1.1447676420211792, "best_so_far": -0.0064347474835813046}
+{"call": 11478, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccn1", "score": -1.0293259620666504, "best_so_far": -0.0064347474835813046}
+{"call": 11479, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2F)C1)c1cccc(F)c1", "score": -1.0655094385147095, "best_so_far": -0.0064347474835813046}
+{"call": 11480, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1cccc(F)c1", "score": -1.272193431854248, "best_so_far": -0.0064347474835813046}
+{"call": 11481, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(O)c1", "score": -1.4987201690673828, "best_so_far": -0.0064347474835813046}
+{"call": 11482, "smiles": "O=C(Nc1ccc2n[nH]nc2c1)c1cccc(-c2nn[n-]n2)c1", "score": -0.6957632303237915, "best_so_far": -0.0064347474835813046}
+{"call": 11483, "smiles": "Cc1cccnc1NC(=O)N1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.9432108402252197, "best_so_far": -0.0064347474835813046}
+{"call": 11484, "smiles": "Cc1[nH+]cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.0963886976242065, "best_so_far": -0.0064347474835813046}
+{"call": 11485, "smiles": "Cc1nc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cs1", "score": -0.7795877456665039, "best_so_far": -0.0064347474835813046}
+{"call": 11486, "smiles": "C[NH+]1CCCCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1c1ccc(F)cc1", "score": -1.0884575843811035, "best_so_far": -0.0064347474835813046}
+{"call": 11487, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.351871371269226, "best_so_far": -0.0064347474835813046}
+{"call": 11488, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0060288906097412, "best_so_far": -0.0064347474835813046}
+{"call": 11489, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2804778814315796, "best_so_far": -0.0064347474835813046}
+{"call": 11490, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1ccc(Cl)cc1", "score": -0.9580405354499817, "best_so_far": -0.0064347474835813046}
+{"call": 11491, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.096734642982483, "best_so_far": -0.0064347474835813046}
+{"call": 11492, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0966452360153198, "best_so_far": -0.0064347474835813046}
+{"call": 11493, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1515436172485352, "best_so_far": -0.0064347474835813046}
+{"call": 11494, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Cl)nc2)cc1", "score": -1.2563152313232422, "best_so_far": -0.0064347474835813046}
+{"call": 11495, "smiles": "Cc1ccc(F)c(NC(=O)C2CCN(c3ccccc3)CC2)c1", "score": -1.0253515243530273, "best_so_far": -0.0064347474835813046}
+{"call": 11496, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0201562643051147, "best_so_far": -0.0064347474835813046}
+{"call": 11497, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1F", "score": -0.876683235168457, "best_so_far": -0.0064347474835813046}
+{"call": 11498, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.2206584215164185, "best_so_far": -0.0064347474835813046}
+{"call": 11499, "smiles": "c1ccc(N2CC[C@@H]([NH2+]C[C@@H]3CC[C@]4(CC[NH2+]C4)C3)C2)cc1", "score": -1.569056749343872, "best_so_far": -0.0064347474835813046}
+{"call": 11500, "smiles": "c1ccc([C@@H]2CC[C@@H]([NH2+]C[C@H]3CC4(CCCC4)CO3)C2)cc1", "score": -1.5489616394042969, "best_so_far": -0.0064347474835813046}
+{"call": 11501, "smiles": "c1ccc(N2CC[C@@H]([NH2+]C[C@@H]3CC[C@]4(CCOC4)C3)C2)cc1", "score": -1.5465843677520752, "best_so_far": -0.0064347474835813046}
+{"call": 11502, "smiles": "c1ccc(N2CC[C@H]([NH2+]C[C@H]3CCC4(CCCC4)O3)C2)cc1", "score": -1.606410026550293, "best_so_far": -0.0064347474835813046}
+{"call": 11503, "smiles": "O=C(Nc1nc2ccccc2s1)c1cccc(-c2nn[n-]n2)c1", "score": -0.7147138714790344, "best_so_far": -0.0064347474835813046}
+{"call": 11504, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1cccc(-c2nn[n-]n2)c1", "score": -0.954839825630188, "best_so_far": -0.0064347474835813046}
+{"call": 11505, "smiles": "O=C(Nc1ccc2nc[nH]c2c1)c1cccc(-c2nn[n-]n2)c1", "score": -0.8351971507072449, "best_so_far": -0.0064347474835813046}
+{"call": 11506, "smiles": "O=C(Nc1nc2ccccc2s1)c1cccc(-c2nn[n-]n2)c1", "score": -0.6993847489356995, "best_so_far": -0.0064347474835813046}
+{"call": 11507, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.1227209568023682, "best_so_far": -0.0064347474835813046}
+{"call": 11508, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0746313333511353, "best_so_far": -0.0064347474835813046}
+{"call": 11509, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)on1", "score": -1.0795536041259766, "best_so_far": -0.0064347474835813046}
+{"call": 11510, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.0057339668273926, "best_so_far": -0.0064347474835813046}
+{"call": 11511, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -0.8290402889251709, "best_so_far": -0.0064347474835813046}
+{"call": 11512, "smiles": "Nc1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)c(F)c1", "score": -0.9283328652381897, "best_so_far": -0.0064347474835813046}
+{"call": 11513, "smiles": "Cc1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)c(O)c1", "score": -1.1307162046432495, "best_so_far": -0.0064347474835813046}
+{"call": 11514, "smiles": "O=C(C1CCCCC1)N1CCN(Cc2ccc(F)cc2Cl)CC1", "score": -0.8262117505073547, "best_so_far": -0.0064347474835813046}
+{"call": 11515, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.1380966901779175, "best_so_far": -0.0064347474835813046}
+{"call": 11516, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.1379038095474243, "best_so_far": -0.0064347474835813046}
+{"call": 11517, "smiles": "Cc1cc(Br)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -0.9418314695358276, "best_so_far": -0.0064347474835813046}
+{"call": 11518, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccn3)CC2)c(F)c1", "score": -0.9318315386772156, "best_so_far": -0.0064347474835813046}
+{"call": 11519, "smiles": "O=C(C(O)=Nc1ccc(Cl)cc1)N1CCN(CC2CCCCC2)CC1", "score": -0.9520869255065918, "best_so_far": -0.0064347474835813046}
+{"call": 11520, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCN(CC2CCCCC2)CC1", "score": -1.0262371301651, "best_so_far": -0.0064347474835813046}
+{"call": 11521, "smiles": "Cc1oc2ccccc2c1C(=O)N1CCN(CC2CCCCC2)CC1", "score": -0.9175643920898438, "best_so_far": -0.0064347474835813046}
+{"call": 11522, "smiles": "Cc1ccc2c(c1)OCCC2C(=O)N1CCN(CC2CCCCC2)CC1", "score": -0.8426749110221863, "best_so_far": -0.0064347474835813046}
+{"call": 11523, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(CC2CCCCC2)CC1", "score": -0.706116259098053, "best_so_far": -0.0064347474835813046}
+{"call": 11524, "smiles": "N[C@@H](C(=O)N1CCN(CC2CCCCC2)CC1)c1ccccc1", "score": -1.312182068824768, "best_so_far": -0.0064347474835813046}
+{"call": 11525, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(CC2CCCCC2)CC1", "score": -1.4428160190582275, "best_so_far": -0.0064347474835813046}
+{"call": 11526, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -0.9001708030700684, "best_so_far": -0.0064347474835813046}
+{"call": 11527, "smiles": "Cc1nccnc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.7481321692466736, "best_so_far": -0.0064347474835813046}
+{"call": 11528, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0228337049484253, "best_so_far": -0.0064347474835813046}
+{"call": 11529, "smiles": "Cc1cccnc1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9114289879798889, "best_so_far": -0.0064347474835813046}
+{"call": 11530, "smiles": "O=C(Nc1ccccc1O)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.9953387379646301, "best_so_far": -0.0064347474835813046}
+{"call": 11531, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(Cl)c1", "score": -0.966275691986084, "best_so_far": -0.0064347474835813046}
+{"call": 11532, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(O)c1", "score": -1.153363585472107, "best_so_far": -0.0064347474835813046}
+{"call": 11533, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1ccc(Br)cc1", "score": -0.9370324611663818, "best_so_far": -0.0064347474835813046}
+{"call": 11534, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccc(O)cc1", "score": -1.3492603302001953, "best_so_far": -0.0064347474835813046}
+{"call": 11535, "smiles": "CCOc1ccc(C(=O)N2CCN(CCO)CC2)cc1", "score": -1.5635119676589966, "best_so_far": -0.0064347474835813046}
+{"call": 11536, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2)C1", "score": -0.8922751545906067, "best_so_far": -0.0064347474835813046}
+{"call": 11537, "smiles": "CCOC(=O)COc1ccc(CC(=N)O)cc1", "score": -1.7290235757827759, "best_so_far": -0.0064347474835813046}
+{"call": 11538, "smiles": "CC1(C)CCN(C(=O)C(=O)NCc2ccccc2)CC1", "score": -1.5686092376708984, "best_so_far": -0.0064347474835813046}
+{"call": 11539, "smiles": "O=C(Nc1ccc(C2CCOCC2)cc1)c1ccc(Cl)cc1F", "score": -0.9696710705757141, "best_so_far": -0.0064347474835813046}
+{"call": 11540, "smiles": "Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1N", "score": -0.8172010183334351, "best_so_far": -0.0064347474835813046}
+{"call": 11541, "smiles": "CCOC(=O)[C@H]1CC[NH+](Cc2ccc(Br)cc2)C1", "score": -1.5274654626846313, "best_so_far": -0.0064347474835813046}
+{"call": 11542, "smiles": "O=C(Nc1nnc(-c2ccc(F)c(F)c2)s1)c1cccs1", "score": -0.6778344511985779, "best_so_far": -0.0064347474835813046}
+{"call": 11543, "smiles": "C[NH+]1CCCC[C@H]1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9879060983657837, "best_so_far": -0.0064347474835813046}
+{"call": 11544, "smiles": "N#Cc1ccc(N2CCN(C(=O)Cc3cc(F)ccc3Cl)CC2)cc1", "score": -0.6435578465461731, "best_so_far": -0.0064347474835813046}
+{"call": 11545, "smiles": "CCCCNC(=O)CNC(=O)c1ccc(Cl)cc1Cl", "score": -1.1698997020721436, "best_so_far": -0.0064347474835813046}
+{"call": 11546, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)cc1", "score": -1.104264736175537, "best_so_far": -0.0064347474835813046}
+{"call": 11547, "smiles": "CC(C)(C(=O)N[C@H]1CC[C@@H](C2CCOCC2)C1)c1ccc(F)cc1", "score": -1.1504669189453125, "best_so_far": -0.0064347474835813046}
+{"call": 11548, "smiles": "C[NH+]1CCC(NC(=O)C[NH+]2CCCC[C@H]2c2ccccc2)CC1", "score": -1.3684487342834473, "best_so_far": -0.0064347474835813046}
+{"call": 11549, "smiles": "O=C(N[C@@H]1CCCCC1=O)C1CCN(c2ccccc2)CC1", "score": -1.276475191116333, "best_so_far": -0.0064347474835813046}
+{"call": 11550, "smiles": "Cc1[nH]cnc1C(=O)N1CC[NH+](Cc2ccccc2Cl)[C@H](C)C1", "score": -0.7440322637557983, "best_so_far": -0.0064347474835813046}
+{"call": 11551, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0327997207641602, "best_so_far": -0.0064347474835813046}
+{"call": 11552, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0335077047348022, "best_so_far": -0.0064347474835813046}
+{"call": 11553, "smiles": "CC(=O)Nc1ccc(OCc2ccccc2)cc1", "score": -1.6987197399139404, "best_so_far": -0.0064347474835813046}
+{"call": 11554, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2cccc(O)c2)CC1", "score": -1.5329408645629883, "best_so_far": -0.0064347474835813046}
+{"call": 11555, "smiles": "O=C(Nc1c[nH+]c2ccccn12)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9444491863250732, "best_so_far": -0.0064347474835813046}
+{"call": 11556, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.140621304512024, "best_so_far": -0.0064347474835813046}
+{"call": 11557, "smiles": "Cc1ccc(C2CCCCC2)c(NCc2cccc(Br)c2)c1", "score": -1.0475162267684937, "best_so_far": -0.0064347474835813046}
+{"call": 11558, "smiles": "O=C1C[C@@H]([NH2+]Cc2ccccc2)CN1c1ccc(F)cc1", "score": -1.4168310165405273, "best_so_far": -0.0064347474835813046}
+{"call": 11559, "smiles": "CC(C)(CC(=O)NCc1ccccc1)c1ccccc1Br", "score": -1.4846961498260498, "best_so_far": -0.0064347474835813046}
+{"call": 11560, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c(F)c1", "score": -0.9594023823738098, "best_so_far": -0.0064347474835813046}
+{"call": 11561, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCCC[C@@H](c3ccccc3)C2)cc1", "score": -1.2363840341567993, "best_so_far": -0.0064347474835813046}
+{"call": 11562, "smiles": "O=C(Cn1c(S)nc2ccccc21)NCc1ccccc1", "score": -1.2245560884475708, "best_so_far": -0.0064347474835813046}
+{"call": 11563, "smiles": "c1ccc(C[NH+]2CCN3CC[NH+](Cc4ccccc4)CC3C2)cc1", "score": -1.3960844278335571, "best_so_far": -0.0064347474835813046}
+{"call": 11564, "smiles": "C[C@@H]1CN(C(=O)C(=O)NCc2ccccc2)C[C@H](C)S1", "score": -1.2871625423431396, "best_so_far": -0.0064347474835813046}
+{"call": 11565, "smiles": "c1ccc(N2CCCCC2)c(C[NH+]2CCC(c3nn[n-]n3)CC2)c1", "score": -0.9424958229064941, "best_so_far": -0.0064347474835813046}
+{"call": 11566, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1Br)c1ccc(Cl)cc1", "score": -0.7596210241317749, "best_so_far": -0.0064347474835813046}
+{"call": 11567, "smiles": "Cc1cc(C)c(N2CCN(C(=O)C(=O)c3ccccc3)CC2)cc1C", "score": -0.8306252956390381, "best_so_far": -0.0064347474835813046}
+{"call": 11568, "smiles": "CC1(C)CCCCN(C(=O)C(=O)N2CCN(c3ccccc3)CC2)C1", "score": -1.0674446821212769, "best_so_far": -0.0064347474835813046}
+{"call": 11569, "smiles": "O=C(C(=O)N1CCC2(CCOCC2)CC1)N1CCN(c2ccccc2)CC1", "score": -1.242661952972412, "best_so_far": -0.0064347474835813046}
+{"call": 11570, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.4878952503204346, "best_so_far": -0.0064347474835813046}
+{"call": 11571, "smiles": "Cc1ccc(N2CCC[C@H](NC(=O)c3ccccc3C)C2)cc1", "score": -1.0897102355957031, "best_so_far": -0.0064347474835813046}
+{"call": 11572, "smiles": "C[NH+]1CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1", "score": -1.4241331815719604, "best_so_far": -0.0064347474835813046}
+{"call": 11573, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3cccc(Br)c3)[nH]n2)n1", "score": -0.9034302830696106, "best_so_far": -0.0064347474835813046}
+{"call": 11574, "smiles": "Cc1ccccc1NC(=O)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.165008544921875, "best_so_far": -0.0064347474835813046}
+{"call": 11575, "smiles": "O=C(Nc1ccc(-n2cccn2)cc1)c1ccc2[nH]ccc2c1", "score": -1.1155632734298706, "best_so_far": -0.0064347474835813046}
+{"call": 11576, "smiles": "CC(C)(O)[C@@H]1CCCCN1C(=O)Nc1ccc(F)cc1Cl", "score": -0.9327646493911743, "best_so_far": -0.0064347474835813046}
+{"call": 11577, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.02985417842865, "best_so_far": -0.0064347474835813046}
+{"call": 11578, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)nc1", "score": -0.9310178160667419, "best_so_far": -0.0064347474835813046}
+{"call": 11579, "smiles": "Cc1nnc(N2CC[C@H](NC(=O)c3cccc(F)c3)C2)s1", "score": -0.8091540932655334, "best_so_far": -0.0064347474835813046}
+{"call": 11580, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1", "score": -1.1175023317337036, "best_so_far": -0.0064347474835813046}
+{"call": 11581, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1cccc(-c2ccccc2)n1", "score": -0.88056880235672, "best_so_far": -0.0064347474835813046}
+{"call": 11582, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1033735275268555, "best_so_far": -0.0064347474835813046}
+{"call": 11583, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.0790308713912964, "best_so_far": -0.0064347474835813046}
+{"call": 11584, "smiles": "Cc1c(C(=O)Nc2ccc(I)cc2F)cnn1-c1ccccc1", "score": -0.602640688419342, "best_so_far": -0.0064347474835813046}
+{"call": 11585, "smiles": "CC(C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1", "score": -1.435979962348938, "best_so_far": -0.0064347474835813046}
+{"call": 11586, "smiles": "O=C(NCc1ccccc1Cl)N1CCOCC2(CCOCC2)C1", "score": -1.460639476776123, "best_so_far": -0.0064347474835813046}
+{"call": 11587, "smiles": "C[C@@H]1CCC[C@H](NC(=O)NCC2CCOCC2)C1", "score": -1.6532601118087769, "best_so_far": -0.0064347474835813046}
+{"call": 11588, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0312929153442383, "best_so_far": -0.0064347474835813046}
+{"call": 11589, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.9803544878959656, "best_so_far": -0.0064347474835813046}
+{"call": 11590, "smiles": "O=C(Nc1ccccc1Cl)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8887730836868286, "best_so_far": -0.0064347474835813046}
+{"call": 11591, "smiles": "O=C(c1cc(Cl)ccc1Cl)N1CCC(Cc2ccccc2)CC1", "score": -0.9408294558525085, "best_so_far": -0.0064347474835813046}
+{"call": 11592, "smiles": "CC(N)CC(O)=Nc1cccc(CN2CCC(c3ccccc3)CC2)c1", "score": -1.2160208225250244, "best_so_far": -0.0064347474835813046}
+{"call": 11593, "smiles": "O=C(O)C1CCN(Cc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.3861474990844727, "best_so_far": -0.0064347474835813046}
+{"call": 11594, "smiles": "[NH2+]c1cc(F)ccc1CC1CCN(C(=O)c2ccncc2)CC1", "score": -1.0344470739364624, "best_so_far": -0.0064347474835813046}
+{"call": 11595, "smiles": "Cc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2604199647903442, "best_so_far": -0.0064347474835813046}
+{"call": 11596, "smiles": "O=C(N[C@H]1CCCN(c2cccc(F)c2)C1)c1ccccc1F", "score": -0.9531201720237732, "best_so_far": -0.0064347474835813046}
+{"call": 11597, "smiles": "OC(COc1ccc(-n2cccn2)cc1)=NCc1ccccc1", "score": -1.5109843015670776, "best_so_far": -0.0064347474835813046}
+{"call": 11598, "smiles": "CCOC(=O)c1ccc(C(=O)C(C)(C)C(=O)O)cc1", "score": -1.5543469190597534, "best_so_far": -0.0064347474835813046}
+{"call": 11599, "smiles": "Cc1c(C(=O)Nc2ccc(F)cc2Cl)cnn1-c1ccccc1", "score": -0.6458399891853333, "best_so_far": -0.0064347474835813046}
+{"call": 11600, "smiles": "O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccccc1Cl", "score": -1.0957597494125366, "best_so_far": -0.0064347474835813046}
+{"call": 11601, "smiles": "Cc1cc(N)ccc1NC(=O)c1cnn(-c2ccccc2)c1C", "score": -0.7993271350860596, "best_so_far": -0.0064347474835813046}
+{"call": 11602, "smiles": "Cc1cc(F)ccc1NC(=O)c1cn(-c2ccccc2)nc1C", "score": -0.7751673460006714, "best_so_far": -0.0064347474835813046}
+{"call": 11603, "smiles": "O=C(NC1CCN(c2ccc(Br)cn2)CC1)c1ccccc1Cl", "score": -0.7055767774581909, "best_so_far": -0.0064347474835813046}
+{"call": 11604, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8355607986450195, "best_so_far": -0.0064347474835813046}
+{"call": 11605, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0290329456329346, "best_so_far": -0.0064347474835813046}
+{"call": 11606, "smiles": "[NH2+]c1ccccc1C(=O)NC1CCN(c2ccc(Cl)cn2)CC1", "score": -0.9333598613739014, "best_so_far": -0.0064347474835813046}
+{"call": 11607, "smiles": "O=C(CCCc1ccccc1)N1CCN(c2ccc3c(c2)OCO3)CC1", "score": -1.1338852643966675, "best_so_far": -0.0064347474835813046}
+{"call": 11608, "smiles": "C[C@H](CC(=O)N1CCN(c2ccc3c(c2)OCO3)CC1)c1ccccc1", "score": -1.0677874088287354, "best_so_far": -0.0064347474835813046}
+{"call": 11609, "smiles": "C[C@@H]1CCN(C(=O)C(=O)N2CCN(c3ccccc3)CC2)C[C@H](C)C1", "score": -0.9057513475418091, "best_so_far": -0.0064347474835813046}
+{"call": 11610, "smiles": "C[C@@H](CC(=O)N1CCN(c2c(F)cc(F)cc2F)CC1)c1ccccc1", "score": -0.5088480710983276, "best_so_far": -0.0064347474835813046}
+{"call": 11611, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Br)c1", "score": -1.0092300176620483, "best_so_far": -0.0064347474835813046}
+{"call": 11612, "smiles": "O=C(N[C@@H]1C(=O)NCC[C@H]1c1ccccc1)c1ccccc1", "score": -1.279564380645752, "best_so_far": -0.0064347474835813046}
+{"call": 11613, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0321394205093384, "best_so_far": -0.0064347474835813046}
+{"call": 11614, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.0060209035873413, "best_so_far": -0.0064347474835813046}
+{"call": 11615, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9166399240493774, "best_so_far": -0.0064347474835813046}
+{"call": 11616, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -1.0074436664581299, "best_so_far": -0.0064347474835813046}
+{"call": 11617, "smiles": "O=C(Nc1ccccn1)N1CCN(c2ccc(Cl)cc2F)CC1", "score": -0.9139934182167053, "best_so_far": -0.0064347474835813046}
+{"call": 11618, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1326160430908203, "best_so_far": -0.0064347474835813046}
+{"call": 11619, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2cccc(Br)c2)n[nH]1", "score": -0.8860876560211182, "best_so_far": -0.0064347474835813046}
+{"call": 11620, "smiles": "O=C(N[C@@H]1CCCN(c2cccc(F)c2)C1)c1ccccc1Cl", "score": -0.9835982918739319, "best_so_far": -0.0064347474835813046}
+{"call": 11621, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1cccc(F)c1", "score": -1.097876787185669, "best_so_far": -0.0064347474835813046}
+{"call": 11622, "smiles": "O=C(NC[C@@H](O)Cc1cccc(Br)c1)c1ccc(F)cc1", "score": -1.2761600017547607, "best_so_far": -0.0064347474835813046}
+{"call": 11623, "smiles": "Cc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1ccccc1F", "score": -0.6606319546699524, "best_so_far": -0.0064347474835813046}
+{"call": 11624, "smiles": "Cn1ncc(C(=O)Nc2ccc(Br)cc2)c1N1CCCC1", "score": -0.863677442073822, "best_so_far": -0.0064347474835813046}
+{"call": 11625, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCOC[C@@H]1c1ccccc1Cl", "score": -0.9495292901992798, "best_so_far": -0.0064347474835813046}
+{"call": 11626, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(-c2ccccc2F)nc1", "score": -0.9432628750801086, "best_so_far": -0.0064347474835813046}
+{"call": 11627, "smiles": "CC(C)(C)C(=O)N1CCCC[C@@H]1C(=O)NC1CCCC1", "score": -1.2205593585968018, "best_so_far": -0.0064347474835813046}
+{"call": 11628, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1Cl", "score": -0.896614670753479, "best_so_far": -0.0064347474835813046}
+{"call": 11629, "smiles": "O=C([O-])[C@@H]1CCCCN1C(=O)Nc1ccc(Br)c(F)c1", "score": -0.9020187258720398, "best_so_far": -0.0064347474835813046}
+{"call": 11630, "smiles": "Cc1ccc(F)c(NC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)c1", "score": -0.755635678768158, "best_so_far": -0.0064347474835813046}
+{"call": 11631, "smiles": "C[C@@H](CC(=O)N1CCN(c2c(F)cc(F)cc2F)CC1)c1ccccc1", "score": -0.4425458014011383, "best_so_far": -0.0064347474835813046}
+{"call": 11632, "smiles": "C[C@H](CC(=O)N1CCN(c2c(F)cc(F)cc2F)CC1)c1ccccc1", "score": -0.4218156337738037, "best_so_far": -0.0064347474835813046}
+{"call": 11633, "smiles": "CC(CC(=O)N1CCN(c2c(F)cc(F)cc2F)CC1)c1ccccc1", "score": -0.4413871467113495, "best_so_far": -0.0064347474835813046}
+{"call": 11634, "smiles": "C[C@@H](CC(=O)N1CCN(c2c(F)cc(F)cc2F)CC1)c1ccccc1", "score": -0.5120869874954224, "best_so_far": -0.0064347474835813046}
+{"call": 11635, "smiles": "Cc1ccc(Cl)cc1NC(=O)c1cn(-c2ccccc2)nc1C", "score": -0.6767013669013977, "best_so_far": -0.0064347474835813046}
+{"call": 11636, "smiles": "Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2C)c(C)c1", "score": -0.8449275493621826, "best_so_far": -0.0064347474835813046}
+{"call": 11637, "smiles": "Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2C)c(F)c1", "score": -0.8779827356338501, "best_so_far": -0.0064347474835813046}
+{"call": 11638, "smiles": "Cc1c(C(=O)Nc2ccc(F)cc2Cl)cnn1-c1ccccc1", "score": -0.6265184283256531, "best_so_far": -0.0064347474835813046}
+{"call": 11639, "smiles": "Cc1c(C(=O)Nc2ccc([O-])cc2)cnn1-c1ccccc1Cl", "score": -0.7327802777290344, "best_so_far": -0.0064347474835813046}
+{"call": 11640, "smiles": "O=C(Nc1ccc(F)cc1)N1CCO[C@@H](c2ccccc2Cl)C1", "score": -1.0386366844177246, "best_so_far": -0.0064347474835813046}
+{"call": 11641, "smiles": "Cc1ccc(NC(=O)c2nnn(-c3ccccc3Cl)c2C)cc1", "score": -0.6495099663734436, "best_so_far": -0.0064347474835813046}
+{"call": 11642, "smiles": "Cc1nn(-c2ccccc2F)cc1C(=O)Nc1ccc(F)cc1", "score": -0.7236272692680359, "best_so_far": -0.0064347474835813046}
+{"call": 11643, "smiles": "O=C(NC1CCN(c2ncc(Br)cn2)CC1)c1ccccc1I", "score": -0.6502119898796082, "best_so_far": -0.0064347474835813046}
+{"call": 11644, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9654487371444702, "best_so_far": -0.0064347474835813046}
+{"call": 11645, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1O", "score": -0.9847926497459412, "best_so_far": -0.0064347474835813046}
+{"call": 11646, "smiles": "O=C(NC1CCN(c2ccc(F)cn2)CC1)c1ccccc1O", "score": -0.9899730086326599, "best_so_far": -0.0064347474835813046}
+{"call": 11647, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CCCC[C@@H]1C(F)(F)F", "score": -0.6229893565177917, "best_so_far": -0.0064347474835813046}
+{"call": 11648, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@@H]2C(F)(F)F)c(Cl)c1", "score": -0.7199504375457764, "best_so_far": -0.0064347474835813046}
+{"call": 11649, "smiles": "Cc1ccc(Cl)cc1NC(=O)N1CCCC[C@@H]1C(F)(F)F", "score": -0.7097377181053162, "best_so_far": -0.0064347474835813046}
+{"call": 11650, "smiles": "O=C(Nc1ccc(F)c(Cl)c1)N1CCCC[C@@H]1C(F)(F)F", "score": -0.6612419486045837, "best_so_far": -0.0064347474835813046}
+{"call": 11651, "smiles": "Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1I", "score": -0.6897962689399719, "best_so_far": -0.0064347474835813046}
+{"call": 11652, "smiles": "Cc1ccc(NC(=O)c2sc(-c3ccccc3)nc2C)c(O)c1", "score": -0.7832056879997253, "best_so_far": -0.0064347474835813046}
+{"call": 11653, "smiles": "Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1F", "score": -0.817414402961731, "best_so_far": -0.0064347474835813046}
+{"call": 11654, "smiles": "Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2C)c(C)c1", "score": -0.8451447486877441, "best_so_far": -0.0064347474835813046}
+{"call": 11655, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1cnn(-c2ccccc2)c1C", "score": -0.710350751876831, "best_so_far": -0.0064347474835813046}
+{"call": 11656, "smiles": "Cc1cc(F)ccc1NC(=O)c1cnn(-c2ccccc2)c1C", "score": -0.78443443775177, "best_so_far": -0.0064347474835813046}
+{"call": 11657, "smiles": "Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)c(C)c1", "score": -0.8501636385917664, "best_so_far": -0.0064347474835813046}
+{"call": 11658, "smiles": "Cc1cc(N)ccc1NC(=O)c1cnn(-c2ccccc2)c1C", "score": -0.8106911182403564, "best_so_far": -0.0064347474835813046}
+{"call": 11659, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3N)CC2)cc1", "score": -1.0598070621490479, "best_so_far": -0.0064347474835813046}
+{"call": 11660, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)nc1", "score": -1.0012891292572021, "best_so_far": -0.0064347474835813046}
+{"call": 11661, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.133404016494751, "best_so_far": -0.0064347474835813046}
+{"call": 11662, "smiles": "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1ccccc1F", "score": -0.8028632998466492, "best_so_far": -0.0064347474835813046}
+{"call": 11663, "smiles": "Cc1ccc(-c2nc3cc(Cc4ccc(F)cc4)c(F)cc3[nH]2)cc1", "score": -0.5676180720329285, "best_so_far": -0.0064347474835813046}
+{"call": 11664, "smiles": "CC(C)CNC(=O)C[NH+]1CCN(c2ccc(N)cc2)CC1", "score": -1.5003703832626343, "best_so_far": -0.0064347474835813046}
+{"call": 11665, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9287951588630676, "best_so_far": -0.0064347474835813046}
+{"call": 11666, "smiles": "CN1CCC(NCc2ccc(Cl)cc2)C(c2ccccc2)C1", "score": -1.0983290672302246, "best_so_far": -0.0064347474835813046}
+{"call": 11667, "smiles": "Cc1ccc(CNC(=O)Cn2nc3ccccc3n2)cc1", "score": -1.1906644105911255, "best_so_far": -0.0064347474835813046}
+{"call": 11668, "smiles": "CCOc1ccccc1NC(=O)C1CCCCCCC1", "score": -1.5970008373260498, "best_so_far": -0.0064347474835813046}
+{"call": 11669, "smiles": "Cc1cc(NCc2ccc(Br)cc2)nc(-c2ccccc2)n1", "score": -0.9458446502685547, "best_so_far": -0.0064347474835813046}
+{"call": 11670, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)C1CC[S+]([O-])CC1", "score": -1.367138385772705, "best_so_far": -0.0064347474835813046}
+{"call": 11671, "smiles": "Cc1ccccc1O[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1", "score": -1.0796152353286743, "best_so_far": -0.0064347474835813046}
+{"call": 11672, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8254819512367249, "best_so_far": -0.0064347474835813046}
+{"call": 11673, "smiles": "O=C(O)CN1CCN(Cc2ccc(-c3ccccc3)cc2)CC1", "score": -1.5336341857910156, "best_so_far": -0.0064347474835813046}
+{"call": 11674, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cc1", "score": -1.5758744478225708, "best_so_far": -0.0064347474835813046}
+{"call": 11675, "smiles": "Cc1ccc(N)cc1C(=O)N1CCC[C@@H]1C(=O)N1CCCC1", "score": -0.8716195225715637, "best_so_far": -0.0064347474835813046}
+{"call": 11676, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCCC[C@H]1c1cccc(F)c1", "score": -1.1278965473175049, "best_so_far": -0.0064347474835813046}
+{"call": 11677, "smiles": "CC(C)c1ccc(OCCOc2ccccc2)cc1", "score": -1.6495037078857422, "best_so_far": -0.0064347474835813046}
+{"call": 11678, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.8209914565086365, "best_so_far": -0.0064347474835813046}
+{"call": 11679, "smiles": "COc1ccccc1CSC(=O)N1CCC(=O)[C@@H](C)C1", "score": -1.2457079887390137, "best_so_far": -0.0064347474835813046}
+{"call": 11680, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "score": -1.1741700172424316, "best_so_far": -0.0064347474835813046}
+{"call": 11681, "smiles": "C[C@@H]1C[NH+](C)CCN1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.183861494064331, "best_so_far": -0.0064347474835813046}
+{"call": 11682, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(Cl)n1", "score": -0.7457086443901062, "best_so_far": -0.0064347474835813046}
+{"call": 11683, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)c2ccc(Cl)c(F)c2)cc1", "score": -1.1069905757904053, "best_so_far": -0.0064347474835813046}
+{"call": 11684, "smiles": "Cc1ccc(C(=O)NCC(O)=NCCC2CCCCC2)cc1", "score": -1.5003103017807007, "best_so_far": -0.0064347474835813046}
+{"call": 11685, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1313047409057617, "best_so_far": -0.0064347474835813046}
+{"call": 11686, "smiles": "c1ccc(COc2ccccc2)cc1", "score": -1.8751225471496582, "best_so_far": -0.0064347474835813046}
+{"call": 11687, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1F", "score": -0.9805527925491333, "best_so_far": -0.0064347474835813046}
+{"call": 11688, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1cccc(F)c1", "score": -1.517430067062378, "best_so_far": -0.0064347474835813046}
+{"call": 11689, "smiles": "O=C(NC[C@H]1C[C@@H]1C1CCOCC1)c1ccc(F)c(Cl)c1", "score": -0.9592340588569641, "best_so_far": -0.0064347474835813046}
+{"call": 11690, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)cc1", "score": -1.006734848022461, "best_so_far": -0.0064347474835813046}
+{"call": 11691, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)C2CCNC2)CC1", "score": -1.37955904006958, "best_so_far": -0.0064347474835813046}
+{"call": 11692, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3nonc3C)CC2)s1", "score": -1.0486278533935547, "best_so_far": -0.0064347474835813046}
+{"call": 11693, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9769162535667419, "best_so_far": -0.0064347474835813046}
+{"call": 11694, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)n1", "score": -1.0600792169570923, "best_so_far": -0.0064347474835813046}
+{"call": 11695, "smiles": "Clc1ccc(NCc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.0759066343307495, "best_so_far": -0.0064347474835813046}
+{"call": 11696, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1", "score": -0.7260599136352539, "best_so_far": -0.0064347474835813046}
+{"call": 11697, "smiles": "C[C@H]1CN(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2O1", "score": -0.7143452763557434, "best_so_far": -0.0064347474835813046}
+{"call": 11698, "smiles": "O=C(NC1CCCCCC1)c1ccc(F)cc1", "score": -1.6775766611099243, "best_so_far": -0.0064347474835813046}
+{"call": 11699, "smiles": "O=C(NC1CCOCC1)C1CCN(c2ccc(F)cc2F)CC1", "score": -0.8836599588394165, "best_so_far": -0.0064347474835813046}
+{"call": 11700, "smiles": "Cc1ccc(F)c(NC(=O)c2ccccc2C2CCCCC2)c1", "score": -0.9635863304138184, "best_so_far": -0.0064347474835813046}
+{"call": 11701, "smiles": "O=C(Nc1ccc2nc[nH]c2c1)c1cc(C2CCOCC2)no1", "score": -1.0962387323379517, "best_so_far": -0.0064347474835813046}
+{"call": 11702, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8207095265388489, "best_so_far": -0.0064347474835813046}
+{"call": 11703, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.2751438617706299, "best_so_far": -0.0064347474835813046}
+{"call": 11704, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.3136311769485474, "best_so_far": -0.0064347474835813046}
+{"call": 11705, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9954164624214172, "best_so_far": -0.0064347474835813046}
+{"call": 11706, "smiles": "CC1CC[NH+](C2CCN(C(=O)Nc3ncccc3Br)CC2)CC1", "score": -0.7699036002159119, "best_so_far": -0.0064347474835813046}
+{"call": 11707, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)s1", "score": -1.2392817735671997, "best_so_far": -0.0064347474835813046}
+{"call": 11708, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3I)cc2)CC1", "score": -0.959351122379303, "best_so_far": -0.0064347474835813046}
+{"call": 11709, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.226806640625, "best_so_far": -0.0064347474835813046}
+{"call": 11710, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -0.966900110244751, "best_so_far": -0.0064347474835813046}
+{"call": 11711, "smiles": "CC1CCN(C(=O)C2CCN(C(=O)c3cccs3)CC2)CC1", "score": -1.1037249565124512, "best_so_far": -0.0064347474835813046}
+{"call": 11712, "smiles": "O=C(c1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1", "score": -1.2000443935394287, "best_so_far": -0.0064347474835813046}
+{"call": 11713, "smiles": "Cc1ccc(C(=O)N2CCC(C(=O)N3CCCC[C@@H]3C)CC2)cc1", "score": -0.8617905974388123, "best_so_far": -0.0064347474835813046}
+{"call": 11714, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9742635488510132, "best_so_far": -0.0064347474835813046}
+{"call": 11715, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1467019319534302, "best_so_far": -0.0064347474835813046}
+{"call": 11716, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1Cl", "score": -0.8253964185714722, "best_so_far": -0.0064347474835813046}
+{"call": 11717, "smiles": "Nc1cc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1457072496414185, "best_so_far": -0.0064347474835813046}
+{"call": 11718, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.138296365737915, "best_so_far": -0.0064347474835813046}
+{"call": 11719, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.2160511016845703, "best_so_far": -0.0064347474835813046}
+{"call": 11720, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.2219552993774414, "best_so_far": -0.0064347474835813046}
+{"call": 11721, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H](c3ccccc3)C2)c(C)n1", "score": -0.9362126588821411, "best_so_far": -0.0064347474835813046}
+{"call": 11722, "smiles": "CC(=O)Oc1ccc(OCc2ccccc2)cc1", "score": -1.7080665826797485, "best_so_far": -0.0064347474835813046}
+{"call": 11723, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4033410549163818, "best_so_far": -0.0064347474835813046}
+{"call": 11724, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.1639126539230347, "best_so_far": -0.0064347474835813046}
+{"call": 11725, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3605847358703613, "best_so_far": -0.0064347474835813046}
+{"call": 11726, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.2405043840408325, "best_so_far": -0.0064347474835813046}
+{"call": 11727, "smiles": "O=C([C@H]1CCS(=O)(=O)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6064145565032959, "best_so_far": -0.0064347474835813046}
+{"call": 11728, "smiles": "CN1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc21", "score": -0.5365950465202332, "best_so_far": -0.0064347474835813046}
+{"call": 11729, "smiles": "O=C(O)C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -0.9886391162872314, "best_so_far": -0.0064347474835813046}
+{"call": 11730, "smiles": "C[C@H]1CN(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2O1", "score": -0.7161526083946228, "best_so_far": -0.0064347474835813046}
+{"call": 11731, "smiles": "Cn1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc2ccc(Cl)cc21", "score": -0.1740449070930481, "best_so_far": -0.0064347474835813046}
+{"call": 11732, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8939321041107178, "best_so_far": -0.0064347474835813046}
+{"call": 11733, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)cc1", "score": -0.9814131259918213, "best_so_far": -0.0064347474835813046}
+{"call": 11734, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0753093957901, "best_so_far": -0.0064347474835813046}
+{"call": 11735, "smiles": "C[NH+]1CCC[C@H]([NH+]2CCN(C(=O)Nc3ccccc3Cl)CC2)C1", "score": -0.9447197914123535, "best_so_far": -0.0064347474835813046}
+{"call": 11736, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(O)c1", "score": -1.1067415475845337, "best_so_far": -0.0064347474835813046}
+{"call": 11737, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC([NH+]2CCOCC2)CC1", "score": -0.964242696762085, "best_so_far": -0.0064347474835813046}
+{"call": 11738, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.932870090007782, "best_so_far": -0.0064347474835813046}
+{"call": 11739, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC[NH+](C2CCCCC2)CC1", "score": -1.1334614753723145, "best_so_far": -0.0064347474835813046}
+{"call": 11740, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8303258419036865, "best_so_far": -0.0064347474835813046}
+{"call": 11741, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9635387659072876, "best_so_far": -0.0064347474835813046}
+{"call": 11742, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.0403945446014404, "best_so_far": -0.0064347474835813046}
+{"call": 11743, "smiles": "O=C(N[C@H]1C[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1O", "score": -0.8320072889328003, "best_so_far": -0.0064347474835813046}
+{"call": 11744, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2cccc(Cl)c2)cn1", "score": -1.3845667839050293, "best_so_far": -0.0064347474835813046}
+{"call": 11745, "smiles": "Cn1cc(NC(=O)N2CC[C@H](c3cccc(F)c3)C2)cn1", "score": -1.1165930032730103, "best_so_far": -0.0064347474835813046}
+{"call": 11746, "smiles": "Cn1ccc(NC(=O)c2cc(-c3cccc(F)c3)[nH]n2)n1", "score": -0.9846417903900146, "best_so_far": -0.0064347474835813046}
+{"call": 11747, "smiles": "Nc1ccccc1C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.7782005071640015, "best_so_far": -0.0064347474835813046}
+{"call": 11748, "smiles": "C[C@@H]1CCCCN1C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8050347566604614, "best_so_far": -0.0064347474835813046}
+{"call": 11749, "smiles": "O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCCCCC2)CC1", "score": -1.0107784271240234, "best_so_far": -0.0064347474835813046}
+{"call": 11750, "smiles": "Cc1ccccc1C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.824114203453064, "best_so_far": -0.0064347474835813046}
+{"call": 11751, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2F)CC1", "score": -0.9502102732658386, "best_so_far": -0.0064347474835813046}
+{"call": 11752, "smiles": "Cc1cc([NH3+])ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0985771417617798, "best_so_far": -0.0064347474835813046}
+{"call": 11753, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "score": -0.879036545753479, "best_so_far": -0.0064347474835813046}
+{"call": 11754, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.8396390676498413, "best_so_far": -0.0064347474835813046}
+{"call": 11755, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.1498907804489136, "best_so_far": -0.0064347474835813046}
+{"call": 11756, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0102572441101074, "best_so_far": -0.0064347474835813046}
+{"call": 11757, "smiles": "O=C(Nc1ccc(-c2ccccc2)nc1)c1ccc(F)cc1F", "score": -1.0423340797424316, "best_so_far": -0.0064347474835813046}
+{"call": 11758, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)c(F)c1", "score": -0.984612762928009, "best_so_far": -0.0064347474835813046}
+{"call": 11759, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(c2nc(O)c3ccccc3n2)CC1", "score": -0.3803066909313202, "best_so_far": -0.0064347474835813046}
+{"call": 11760, "smiles": "Cc1nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.28408291935920715, "best_so_far": -0.0064347474835813046}
+{"call": 11761, "smiles": "Cc1ccc(C(=O)N2CCN(c3nc(C)c4ccccc4n3)CC2)cc1", "score": -0.4333362579345703, "best_so_far": -0.0064347474835813046}
+{"call": 11762, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.7824093699455261, "best_so_far": -0.0064347474835813046}
+{"call": 11763, "smiles": "C[C@@H]1CN(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2O1", "score": -0.7071211338043213, "best_so_far": -0.0064347474835813046}
+{"call": 11764, "smiles": "C[C@@H]1CN(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2O1", "score": -0.7219099998474121, "best_so_far": -0.0064347474835813046}
+{"call": 11765, "smiles": "CN1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc21", "score": -0.5378737449645996, "best_so_far": -0.0064347474835813046}
+{"call": 11766, "smiles": "C[C@@H]1CN(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2O1", "score": -0.7096643447875977, "best_so_far": -0.0064347474835813046}
+{"call": 11767, "smiles": "O=C(C[C@@H]1CS(=O)(=O)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7227652668952942, "best_so_far": -0.0064347474835813046}
+{"call": 11768, "smiles": "O=C([C@@H]1CCS(=O)(=O)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5948643088340759, "best_so_far": -0.0064347474835813046}
+{"call": 11769, "smiles": "O=C(CN1CCCc2ccccc21)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7419793605804443, "best_so_far": -0.0064347474835813046}
+{"call": 11770, "smiles": "O=C([C@@H]1CCS(=O)(=O)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5966323614120483, "best_so_far": -0.0064347474835813046}
+{"call": 11771, "smiles": "C[C@@H]1CN(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2O1", "score": -0.7152161002159119, "best_so_far": -0.0064347474835813046}
+{"call": 11772, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)n1c(=O)oc2ccccc21", "score": -0.7697926163673401, "best_so_far": -0.0064347474835813046}
+{"call": 11773, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)n1c(=O)sc2ccccc21", "score": -0.6093292236328125, "best_so_far": -0.0064347474835813046}
+{"call": 11774, "smiles": "C[C@H]1CN(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2O1", "score": -0.7152054309844971, "best_so_far": -0.0064347474835813046}
+{"call": 11775, "smiles": "Nc1ccc(C(=O)N2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -0.9492853879928589, "best_so_far": -0.0064347474835813046}
+{"call": 11776, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -0.9072836637496948, "best_so_far": -0.0064347474835813046}
+{"call": 11777, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2O)CC1", "score": -0.9400617480278015, "best_so_far": -0.0064347474835813046}
+{"call": 11778, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -0.8884259462356567, "best_so_far": -0.0064347474835813046}
+{"call": 11779, "smiles": "C[C@H]1CCCCN1C(=O)C1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -0.8243504762649536, "best_so_far": -0.0064347474835813046}
+{"call": 11780, "smiles": "O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCCCCC2)CC1", "score": -1.0203255414962769, "best_so_far": -0.0064347474835813046}
+{"call": 11781, "smiles": "O=C(c1ccc(F)cc1)N1CCC[C@@H](C(=O)N2CCCCCC2)C1", "score": -1.0784987211227417, "best_so_far": -0.0064347474835813046}
+{"call": 11782, "smiles": "Cc1ccc(C(=O)N2CCC(C(=O)N3CCCC[C@@H]3C)CC2)cc1", "score": -0.8486950397491455, "best_so_far": -0.0064347474835813046}
+{"call": 11783, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -0.9868234992027283, "best_so_far": -0.0064347474835813046}
+{"call": 11784, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -0.953658938407898, "best_so_far": -0.0064347474835813046}
+{"call": 11785, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -0.9587397575378418, "best_so_far": -0.0064347474835813046}
+{"call": 11786, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccccc2F)CC1", "score": -0.7448204755783081, "best_so_far": -0.0064347474835813046}
+{"call": 11787, "smiles": "O=C(Nc1cc(F)ccc1O)N1CC[NH+](C2CCCCC2)CC1", "score": -1.1051777601242065, "best_so_far": -0.0064347474835813046}
+{"call": 11788, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7550410032272339, "best_so_far": -0.0064347474835813046}
+{"call": 11789, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.0559369325637817, "best_so_far": -0.0064347474835813046}
+{"call": 11790, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.157195806503296, "best_so_far": -0.0064347474835813046}
+{"call": 11791, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCOC[C@@H]1c1ccccc1", "score": -1.0568106174468994, "best_so_far": -0.0064347474835813046}
+{"call": 11792, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1O", "score": -0.9384664297103882, "best_so_far": -0.0064347474835813046}
+{"call": 11793, "smiles": "COc1ccc(NC(=O)CCN2CC[NH+](C)[C@H](C)C2)cc1", "score": -1.477508783340454, "best_so_far": -0.0064347474835813046}
+{"call": 11794, "smiles": "CCc1cc(C(=O)NCC2CC[NH+](C)CC2)no1", "score": -1.5906939506530762, "best_so_far": -0.0064347474835813046}
+{"call": 11795, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(I)cc3)CC2)cc1", "score": -1.0091307163238525, "best_so_far": -0.0064347474835813046}
+{"call": 11796, "smiles": "Oc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1O", "score": -1.4018604755401611, "best_so_far": -0.0064347474835813046}
+{"call": 11797, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.294463872909546, "best_so_far": -0.0064347474835813046}
+{"call": 11798, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.8962519764900208, "best_so_far": -0.0064347474835813046}
+{"call": 11799, "smiles": "CC1(C)CN(Cc2ccccc2)CCN1Cc1ccccc1", "score": -1.526163101196289, "best_so_far": -0.0064347474835813046}
+{"call": 11800, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125247716903687, "best_so_far": -0.0064347474835813046}
+{"call": 11801, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.128049612045288, "best_so_far": -0.0064347474835813046}
+{"call": 11802, "smiles": "C[C@@H]1CN(c2ccc(NC(=O)c3ccccc3)cc2)[C@@H](C)CO1", "score": -1.2883156538009644, "best_so_far": -0.0064347474835813046}
+{"call": 11803, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0753779411315918, "best_so_far": -0.0064347474835813046}
+{"call": 11804, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)cc1", "score": -1.0294808149337769, "best_so_far": -0.0064347474835813046}
+{"call": 11805, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.500602126121521, "best_so_far": -0.0064347474835813046}
+{"call": 11806, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)c2ccc(N3CCNC3=O)cc2)C1", "score": -1.0871213674545288, "best_so_far": -0.0064347474835813046}
+{"call": 11807, "smiles": "Cc1cccc([C@@H]2CCC[C@@H]2NC(=O)c2cnn(C)c2)c1", "score": -1.1096408367156982, "best_so_far": -0.0064347474835813046}
+{"call": 11808, "smiles": "Cc1cccc(-c2cc(C(=O)N[C@@H]3CC[NH+](C)C3)no2)c1", "score": -1.3855334520339966, "best_so_far": -0.0064347474835813046}
+{"call": 11809, "smiles": "Nc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9869757294654846, "best_so_far": -0.0064347474835813046}
+{"call": 11810, "smiles": "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Br)cc1", "score": -1.280463457107544, "best_so_far": -0.0064347474835813046}
+{"call": 11811, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.6908128261566162, "best_so_far": -0.0064347474835813046}
+{"call": 11812, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCOCC2)cc1", "score": -0.9636318683624268, "best_so_far": -0.0064347474835813046}
+{"call": 11813, "smiles": "COc1ccc(Br)cc1CC(=O)Nc1ccc(C)cc1O", "score": -1.062743902206421, "best_so_far": -0.0064347474835813046}
+{"call": 11814, "smiles": "Cc1nnc(NC(=O)[C@H]2CCC[C@H]2c2cccc(Cl)c2)s1", "score": -0.6678004264831543, "best_so_far": -0.0064347474835813046}
+{"call": 11815, "smiles": "Nc1ccc(F)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.067071795463562, "best_so_far": -0.0064347474835813046}
+{"call": 11816, "smiles": "O=C(Cc1nc2ccccc2s1)NCc1ccc(F)cc1", "score": -1.0909513235092163, "best_so_far": -0.0064347474835813046}
+{"call": 11817, "smiles": "O=C(c1ccccc1Br)N1CCCCC1Cc1ccc(Cl)cc1", "score": -0.9164226055145264, "best_so_far": -0.0064347474835813046}
+{"call": 11818, "smiles": "O=C(CNC(=O)c1ccc(O)cc1)c1ccc(F)cc1", "score": -1.4275949001312256, "best_so_far": -0.0064347474835813046}
+{"call": 11819, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1", "score": -0.8453317880630493, "best_so_far": -0.0064347474835813046}
+{"call": 11820, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.1096298694610596, "best_so_far": -0.0064347474835813046}
+{"call": 11821, "smiles": "OC1(Cc2ccccc2)CCN(Cc2ccc(F)cc2)CC1", "score": -1.5370700359344482, "best_so_far": -0.0064347474835813046}
+{"call": 11822, "smiles": "Cc1ccc(C(=O)N2CCN(CC(O)=Nc3nccs3)CC2)cc1C", "score": -0.8111100196838379, "best_so_far": -0.0064347474835813046}
+{"call": 11823, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.0425795316696167, "best_so_far": -0.0064347474835813046}
+{"call": 11824, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8408081531524658, "best_so_far": -0.0064347474835813046}
+{"call": 11825, "smiles": "Cc1cc(CNC(=O)c2cc3ccccc3o2)ccc1Cl", "score": -1.0601356029510498, "best_so_far": -0.0064347474835813046}
+{"call": 11826, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.0282528400421143, "best_so_far": -0.0064347474835813046}
+{"call": 11827, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0041972398757935, "best_so_far": -0.0064347474835813046}
+{"call": 11828, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9909992814064026, "best_so_far": -0.0064347474835813046}
+{"call": 11829, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2007967233657837, "best_so_far": -0.0064347474835813046}
+{"call": 11830, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.2086411714553833, "best_so_far": -0.0064347474835813046}
+{"call": 11831, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1636300086975098, "best_so_far": -0.0064347474835813046}
+{"call": 11832, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCSCC2)cc1", "score": -1.4677525758743286, "best_so_far": -0.0064347474835813046}
+{"call": 11833, "smiles": "CC(C)(Cc1ccc(OCc2ccccc2)cc1)C(=O)O", "score": -1.5875903367996216, "best_so_far": -0.0064347474835813046}
+{"call": 11834, "smiles": "C[C@@H]1CN(c2ccc(NC(=O)c3ccccc3)cc2)[C@H](C)CO1", "score": -1.287383794784546, "best_so_far": -0.0064347474835813046}
+{"call": 11835, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0830706357955933, "best_so_far": -0.0064347474835813046}
+{"call": 11836, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2670996189117432, "best_so_far": -0.0064347474835813046}
+{"call": 11837, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.1356770992279053, "best_so_far": -0.0064347474835813046}
+{"call": 11838, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0271987915039062, "best_so_far": -0.0064347474835813046}
+{"call": 11839, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.2801555395126343, "best_so_far": -0.0064347474835813046}
+{"call": 11840, "smiles": "O=C(c1ncccc1Cl)N1CCC[C@@H](Cc2ccc(Cl)cc2)C1", "score": -0.7551103234291077, "best_so_far": -0.0064347474835813046}
+{"call": 11841, "smiles": "Cc1ccccc1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -1.0820574760437012, "best_so_far": -0.0064347474835813046}
+{"call": 11842, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9584606885910034, "best_so_far": -0.0064347474835813046}
+{"call": 11843, "smiles": "O=C(Nc1ncccc1Cl)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8022658824920654, "best_so_far": -0.0064347474835813046}
+{"call": 11844, "smiles": "O=C(Nc1ccnn1-c1ccccc1)[C@@H]1C[C@@H]1C1CCOCC1", "score": -1.3037172555923462, "best_so_far": -0.0064347474835813046}
+{"call": 11845, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3Br)C2)cn1", "score": -0.9455498456954956, "best_so_far": -0.0064347474835813046}
+{"call": 11846, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.161219835281372, "best_so_far": -0.0064347474835813046}
+{"call": 11847, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(Cl)c1", "score": -0.9374747276306152, "best_so_far": -0.0064347474835813046}
+{"call": 11848, "smiles": "O=C(N[C@@H]1CCO[C@@H](C2CCOCC2)C1)c1ccc(F)cc1F", "score": -1.0725433826446533, "best_so_far": -0.0064347474835813046}
+{"call": 11849, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(F)c1", "score": -0.9582830667495728, "best_so_far": -0.0064347474835813046}
+{"call": 11850, "smiles": "O=C(N[C@@H]1CCC(F)(F)C1)N[C@@H]1CCCOC12CCCC2", "score": -1.4744865894317627, "best_so_far": -0.0064347474835813046}
+{"call": 11851, "smiles": "Fc1ccc(NC2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1588754653930664, "best_so_far": -0.0064347474835813046}
+{"call": 11852, "smiles": "CC(C)(CCO)Cc1ccc(C(=O)Nc2cccc(F)c2)cc1", "score": -1.388010859489441, "best_so_far": -0.0064347474835813046}
+{"call": 11853, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -0.9992938041687012, "best_so_far": -0.0064347474835813046}
+{"call": 11854, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ncc2c1", "score": -0.8597298264503479, "best_so_far": -0.0064347474835813046}
+{"call": 11855, "smiles": "Cc1ccc(C(=O)N2CCCC(Cc3ccccc3)C2)c(F)c1", "score": -1.0859333276748657, "best_so_far": -0.0064347474835813046}
+{"call": 11856, "smiles": "Cc1ccc(C(=O)N2CCCC(Cc3ccccc3)C2)c(C)n1", "score": -0.9940418004989624, "best_so_far": -0.0064347474835813046}
+{"call": 11857, "smiles": "Cc1cnc(C(=O)N2CCC[C@@H](Cc3ccccc3)C2)c(F)c1", "score": -0.9668785929679871, "best_so_far": -0.0064347474835813046}
+{"call": 11858, "smiles": "Cc1ccc(C[C@H]2CCN(C(=O)c3cc(C)[nH]n3)C2)cc1", "score": -1.1420091390609741, "best_so_far": -0.0064347474835813046}
+{"call": 11859, "smiles": "C[C@@](O)(CNC(=O)c1ccc(F)cc1)c1ccc(N)cc1", "score": -1.525191307067871, "best_so_far": -0.0064347474835813046}
+{"call": 11860, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.0537596940994263, "best_so_far": -0.0064347474835813046}
+{"call": 11861, "smiles": "Nc1ccc(C(=O)NC2(c3ccc(Br)cc3)CCC2)cn1", "score": -1.1588455438613892, "best_so_far": -0.0064347474835813046}
+{"call": 11862, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.897577166557312, "best_so_far": -0.0064347474835813046}
+{"call": 11863, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)o1", "score": -1.294799566268921, "best_so_far": -0.0064347474835813046}
+{"call": 11864, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.0039253234863281, "best_so_far": -0.0064347474835813046}
+{"call": 11865, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "score": -0.879493236541748, "best_so_far": -0.0064347474835813046}
+{"call": 11866, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -1.0048120021820068, "best_so_far": -0.0064347474835813046}
+{"call": 11867, "smiles": "CC1(C)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.0407077074050903, "best_so_far": -0.0064347474835813046}
+{"call": 11868, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2s1", "score": -0.8565856218338013, "best_so_far": -0.0064347474835813046}
+{"call": 11869, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2n[nH]cc2c1", "score": -0.837748646736145, "best_so_far": -0.0064347474835813046}
+{"call": 11870, "smiles": "CC1(C)CC[C@H](NC(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.0246015787124634, "best_so_far": -0.0064347474835813046}
+{"call": 11871, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1", "score": -1.1043634414672852, "best_so_far": -0.0064347474835813046}
+{"call": 11872, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "score": -0.799686849117279, "best_so_far": -0.0064347474835813046}
+{"call": 11873, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1", "score": -1.0269174575805664, "best_so_far": -0.0064347474835813046}
+{"call": 11874, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(C)c1", "score": -1.0690693855285645, "best_so_far": -0.0064347474835813046}
+{"call": 11875, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1", "score": -0.7850016355514526, "best_so_far": -0.0064347474835813046}
+{"call": 11876, "smiles": "Cc1ccc(C(=O)NCc2nc3cc(Br)ccc3[nH]2)cn1", "score": -0.8273099064826965, "best_so_far": -0.0064347474835813046}
+{"call": 11877, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3nc(C)cs3)C2)cn1", "score": -0.9142086505889893, "best_so_far": -0.0064347474835813046}
+{"call": 11878, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCOCC2)cc1", "score": -0.9671404957771301, "best_so_far": -0.0064347474835813046}
+{"call": 11879, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)nc1", "score": -0.9300987720489502, "best_so_far": -0.0064347474835813046}
+{"call": 11880, "smiles": "CC1(O)CCC(NC(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.4724643230438232, "best_so_far": -0.0064347474835813046}
+{"call": 11881, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "score": -1.0779246091842651, "best_so_far": -0.0064347474835813046}
+{"call": 11882, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -1.043400526046753, "best_so_far": -0.0064347474835813046}
+{"call": 11883, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0126736164093018, "best_so_far": -0.0064347474835813046}
+{"call": 11884, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0372765064239502, "best_so_far": -0.0064347474835813046}
+{"call": 11885, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9015533328056335, "best_so_far": -0.0064347474835813046}
+{"call": 11886, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.9878842830657959, "best_so_far": -0.0064347474835813046}
+{"call": 11887, "smiles": "Cn1cc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cn1", "score": -0.7468498945236206, "best_so_far": -0.0064347474835813046}
+{"call": 11888, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)s2)s1)c1ccc(Cl)cc1", "score": -0.5710831880569458, "best_so_far": -0.0064347474835813046}
+{"call": 11889, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(O)cc3)s2)o1", "score": -1.0352306365966797, "best_so_far": -0.0064347474835813046}
+{"call": 11890, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3nnc(C)s3)C2)cc1", "score": -0.8827778697013855, "best_so_far": -0.0064347474835813046}
+{"call": 11891, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)nc1", "score": -0.9372637271881104, "best_so_far": -0.0064347474835813046}
+{"call": 11892, "smiles": "O=C(Nc1ccc(F)cc1O)c1ccc(N2CCOCC2)nc1", "score": -1.0444915294647217, "best_so_far": -0.0064347474835813046}
+{"call": 11893, "smiles": "Nc1ccc(F)c(NC(=O)c2ccc(N3CCOCC3)nc2)c1", "score": -0.9512316584587097, "best_so_far": -0.0064347474835813046}
+{"call": 11894, "smiles": "O=C(Nc1cc(Cl)ccc1F)c1ccc(N2CCOCC2)cc1", "score": -1.0393844842910767, "best_so_far": -0.0064347474835813046}
+{"call": 11895, "smiles": "O=C(NCc1cc2cc(Br)ccc2o1)c1ccc(Cl)nc1", "score": -0.850576639175415, "best_so_far": -0.0064347474835813046}
+{"call": 11896, "smiles": "Cc1ccc2sc(CNC(=O)c3ccc(O)nc3)nc2c1", "score": -0.868442714214325, "best_so_far": -0.0064347474835813046}
+{"call": 11897, "smiles": "O=C(NCc1nc2cc(Cl)ccc2o1)c1ccc(Cl)nc1", "score": -0.7751532793045044, "best_so_far": -0.0064347474835813046}
+{"call": 11898, "smiles": "O=C(NCc1nc2cc(F)ccc2o1)c1ccc(Cl)nc1", "score": -0.9314194917678833, "best_so_far": -0.0064347474835813046}
+{"call": 11899, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8358231782913208, "best_so_far": -0.0064347474835813046}
+{"call": 11900, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -0.9223478436470032, "best_so_far": -0.0064347474835813046}
+{"call": 11901, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC(C2CC2)C1", "score": -1.0434823036193848, "best_so_far": -0.0064347474835813046}
+{"call": 11902, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncsc2c1", "score": -0.7700849771499634, "best_so_far": -0.0064347474835813046}
+{"call": 11903, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncsc2c1", "score": -0.7418047785758972, "best_so_far": -0.0064347474835813046}
+{"call": 11904, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncoc2c1", "score": -1.0086910724639893, "best_so_far": -0.0064347474835813046}
+{"call": 11905, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncsc2c1", "score": -0.7700890898704529, "best_so_far": -0.0064347474835813046}
+{"call": 11906, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.935955822467804, "best_so_far": -0.0064347474835813046}
+{"call": 11907, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.1192480325698853, "best_so_far": -0.0064347474835813046}
+{"call": 11908, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)nc1)c1ccccc1O", "score": -1.0363842248916626, "best_so_far": -0.0064347474835813046}
+{"call": 11909, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.137206792831421, "best_so_far": -0.0064347474835813046}
+{"call": 11910, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Br)cc2)C1)c1ccccc1Cl", "score": -0.9073274731636047, "best_so_far": -0.0064347474835813046}
+{"call": 11911, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9086586833000183, "best_so_far": -0.0064347474835813046}
+{"call": 11912, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0270254611968994, "best_so_far": -0.0064347474835813046}
+{"call": 11913, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9642847776412964, "best_so_far": -0.0064347474835813046}
+{"call": 11914, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0855302810668945, "best_so_far": -0.0064347474835813046}
+{"call": 11915, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.02409827709198, "best_so_far": -0.0064347474835813046}
+{"call": 11916, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.147984504699707, "best_so_far": -0.0064347474835813046}
+{"call": 11917, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1514889001846313, "best_so_far": -0.0064347474835813046}
+{"call": 11918, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2298862934112549, "best_so_far": -0.0064347474835813046}
+{"call": 11919, "smiles": "C[NH+](C)[C@H]1CCCN(C(=O)C2CCN(c3ccccc3)CC2)C1", "score": -1.0670349597930908, "best_so_far": -0.0064347474835813046}
+{"call": 11920, "smiles": "C[C@@H]([NH3+])CC(=O)N1CCC(NC(=O)C2CCCCCC2)CC1", "score": -1.3025344610214233, "best_so_far": -0.0064347474835813046}
+{"call": 11921, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2nc(O)[nH]c2c1", "score": -0.9690377116203308, "best_so_far": -0.0064347474835813046}
+{"call": 11922, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)no1", "score": -0.8536129593849182, "best_so_far": -0.0064347474835813046}
+{"call": 11923, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9561455249786377, "best_so_far": -0.0064347474835813046}
+{"call": 11924, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccc(C)s2)cc1", "score": -1.1017857789993286, "best_so_far": -0.0064347474835813046}
+{"call": 11925, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.139364242553711, "best_so_far": -0.0064347474835813046}
+{"call": 11926, "smiles": "C[C@@H](NC(=O)c1ccccc1Cl)C(O)=NCc1ccccc1", "score": -1.2486735582351685, "best_so_far": -0.0064347474835813046}
+{"call": 11927, "smiles": "O=C(N[C@@H]1CCCN(c2cccc(F)c2)C1)c1ccccc1Cl", "score": -0.8843498229980469, "best_so_far": -0.0064347474835813046}
+{"call": 11928, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2ccccc2O)CC1", "score": -1.0765528678894043, "best_so_far": -0.0064347474835813046}
+{"call": 11929, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5331020355224609, "best_so_far": -0.0064347474835813046}
+{"call": 11930, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)C1", "score": -1.217872977256775, "best_so_far": -0.0064347474835813046}
+{"call": 11931, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.058019757270813, "best_so_far": -0.0064347474835813046}
+{"call": 11932, "smiles": "O=C(NCCN1CCOC1=O)N1CCCC2(CCCCC2)C1", "score": -1.518481731414795, "best_so_far": -0.0064347474835813046}
+{"call": 11933, "smiles": "CCc1nocc1C[NH+]1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.8375717997550964, "best_so_far": -0.0064347474835813046}
+{"call": 11934, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4175548553466797, "best_so_far": -0.0064347474835813046}
+{"call": 11935, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@H]1c1ccccc1", "score": -0.9419640898704529, "best_so_far": -0.0064347474835813046}
+{"call": 11936, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2Cl)C1)c1cccc(F)c1", "score": -0.991417407989502, "best_so_far": -0.0064347474835813046}
+{"call": 11937, "smiles": "CC[C@@H]1CCCN1C(=O)c1ccc(N2CCN(C)C2=O)cc1", "score": -0.9171997308731079, "best_so_far": -0.0064347474835813046}
+{"call": 11938, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1839919090270996, "best_so_far": -0.0064347474835813046}
+{"call": 11939, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(Br)c1", "score": -0.9072923064231873, "best_so_far": -0.0064347474835813046}
+{"call": 11940, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3cccc(Br)c3)CC2)cc1", "score": -1.345084309577942, "best_so_far": -0.0064347474835813046}
+{"call": 11941, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.3340258598327637, "best_so_far": -0.0064347474835813046}
+{"call": 11942, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)c2ccccc2F)C1", "score": -1.4887233972549438, "best_so_far": -0.0064347474835813046}
+{"call": 11943, "smiles": "O=C(Nc1ccc(-c2ccc(Br)cc2)cc1)c1ncccc1F", "score": -0.859491765499115, "best_so_far": -0.0064347474835813046}
+{"call": 11944, "smiles": "CCOC(=O)CSc1nnc(-c2ccccc2)o1", "score": -1.6618990898132324, "best_so_far": -0.0064347474835813046}
+{"call": 11945, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)o1", "score": -1.1095963716506958, "best_so_far": -0.0064347474835813046}
+{"call": 11946, "smiles": "CC(C)(C)CC(=O)c1ccc(OCc2ccccc2)cc1", "score": -1.5663851499557495, "best_so_far": -0.0064347474835813046}
+{"call": 11947, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8711969256401062, "best_so_far": -0.0064347474835813046}
+{"call": 11948, "smiles": "CC[C@H](F)C(=O)Nc1ccc(C[NH+]2CCC[C@@H](C)C2)cc1", "score": -1.333665370941162, "best_so_far": -0.0064347474835813046}
+{"call": 11949, "smiles": "Cc1cc(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2o1", "score": -0.6602901220321655, "best_so_far": -0.0064347474835813046}
+{"call": 11950, "smiles": "O=C(c1ccccc1Cl)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0083379745483398, "best_so_far": -0.0064347474835813046}
+{"call": 11951, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.46074944734573364, "best_so_far": -0.0064347474835813046}
+{"call": 11952, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1", "score": -1.0685681104660034, "best_so_far": -0.0064347474835813046}
+{"call": 11953, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccnc2)CC1", "score": -0.991405725479126, "best_so_far": -0.0064347474835813046}
+{"call": 11954, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1877400875091553, "best_so_far": -0.0064347474835813046}
+{"call": 11955, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(C)c(Br)c3)CC2)ccc1Cl", "score": -0.3795812726020813, "best_so_far": -0.0064347474835813046}
+{"call": 11956, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3611830472946167, "best_so_far": -0.0064347474835813046}
+{"call": 11957, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1O", "score": -0.6096638441085815, "best_so_far": -0.0064347474835813046}
+{"call": 11958, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.4167901575565338, "best_so_far": -0.0064347474835813046}
+{"call": 11959, "smiles": "CCOc1ccc(OCCC(O)=NCC(F)(F)F)c(F)c1", "score": -1.2679210901260376, "best_so_far": -0.0064347474835813046}
+{"call": 11960, "smiles": "CCOc1ccc(NC(=O)C[C@H]2CCOc3ccccc32)cc1", "score": -1.5027644634246826, "best_so_far": -0.0064347474835813046}
+{"call": 11961, "smiles": "CCOc1ccc(NC(=O)C(C)(F)C(F)(F)F)cc1", "score": -1.4127804040908813, "best_so_far": -0.0064347474835813046}
+{"call": 11962, "smiles": "CCOc1ccccc1C(=O)NN=C(O)CN1CCCCC1", "score": -1.5249073505401611, "best_so_far": -0.0064347474835813046}
+{"call": 11963, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1I", "score": -0.8517372012138367, "best_so_far": -0.0064347474835813046}
+{"call": 11964, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H](c3ccccc3)C2)c(C)n1", "score": -0.9190075397491455, "best_so_far": -0.0064347474835813046}
+{"call": 11965, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.1096291542053223, "best_so_far": -0.0064347474835813046}
+{"call": 11966, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.1402579545974731, "best_so_far": -0.0064347474835813046}
+{"call": 11967, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.103631615638733, "best_so_far": -0.0064347474835813046}
+{"call": 11968, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.960281252861023, "best_so_far": -0.0064347474835813046}
+{"call": 11969, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.831768810749054, "best_so_far": -0.0064347474835813046}
+{"call": 11970, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0580497980117798, "best_so_far": -0.0064347474835813046}
+{"call": 11971, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.988673210144043, "best_so_far": -0.0064347474835813046}
+{"call": 11972, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9110898971557617, "best_so_far": -0.0064347474835813046}
+{"call": 11973, "smiles": "NS(=O)(=O)CC[NH+]1CCN(C(=O)NC2CCCCC2)CC1", "score": -1.5236490964889526, "best_so_far": -0.0064347474835813046}
+{"call": 11974, "smiles": "C[C@H]1CCCCN(C(=O)Nc2cc(-c3ccccc3Cl)[nH]n2)C1", "score": -0.8382454514503479, "best_so_far": -0.0064347474835813046}
+{"call": 11975, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Br)c1", "score": -1.0103363990783691, "best_so_far": -0.0064347474835813046}
+{"call": 11976, "smiles": "Cn1cc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0958895683288574, "best_so_far": -0.0064347474835813046}
+{"call": 11977, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0346571207046509, "best_so_far": -0.0064347474835813046}
+{"call": 11978, "smiles": "O=C(N[C@@H]1CCC[C@H](c2ccccc2)C1)c1ccc(F)cc1Br", "score": -0.9113253951072693, "best_so_far": -0.0064347474835813046}
+{"call": 11979, "smiles": "Fc1cc(CN2CC[NH+](Cc3ccccc3)CC2)ccc1Cl", "score": -1.1377073526382446, "best_so_far": -0.0064347474835813046}
+{"call": 11980, "smiles": "Cc1ccc(NC(=O)[C@H]2CCN(c3ccccc3)[C@@H](C)C2)cc1", "score": -1.1350826025009155, "best_so_far": -0.0064347474835813046}
+{"call": 11981, "smiles": "O=C(Nc1ccc(Cl)cc1)C(O)=NC1CCN(c2ccccc2)CC1", "score": -1.0964093208312988, "best_so_far": -0.0064347474835813046}
+{"call": 11982, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.48370179533958435, "best_so_far": -0.0064347474835813046}
+{"call": 11983, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4178929626941681, "best_so_far": -0.0064347474835813046}
+{"call": 11984, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5473535656929016, "best_so_far": -0.0064347474835813046}
+{"call": 11985, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1O", "score": -0.6147809028625488, "best_so_far": -0.0064347474835813046}
+{"call": 11986, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5516906380653381, "best_so_far": -0.0064347474835813046}
+{"call": 11987, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4815419912338257, "best_so_far": -0.0064347474835813046}
+{"call": 11988, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.28214865922927856, "best_so_far": -0.0064347474835813046}
+{"call": 11989, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(C)c3)CC2)cc1O", "score": -0.6470208764076233, "best_so_far": -0.0064347474835813046}
+{"call": 11990, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.48188793659210205, "best_so_far": -0.0064347474835813046}
+{"call": 11991, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.47880393266677856, "best_so_far": -0.0064347474835813046}
+{"call": 11992, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.46739327907562256, "best_so_far": -0.0064347474835813046}
+{"call": 11993, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1F", "score": -0.29406213760375977, "best_so_far": -0.0064347474835813046}
+{"call": 11994, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846558809280396, "best_so_far": -0.0064347474835813046}
+{"call": 11995, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0825685262680054, "best_so_far": -0.0064347474835813046}
+{"call": 11996, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0876141786575317, "best_so_far": -0.0064347474835813046}
+{"call": 11997, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0146450996398926, "best_so_far": -0.0064347474835813046}
+{"call": 11998, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4146997928619385, "best_so_far": -0.0064347474835813046}
+{"call": 11999, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1C", "score": -0.4732177257537842, "best_so_far": -0.0064347474835813046}
+{"call": 12000, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.443984717130661, "best_so_far": -0.0064347474835813046}
+{"call": 12001, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1O", "score": -0.6296087503433228, "best_so_far": -0.0064347474835813046}
+{"call": 12002, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6469083428382874, "best_so_far": -0.0064347474835813046}
+{"call": 12003, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2I)CC1", "score": -0.893264651298523, "best_so_far": -0.0064347474835813046}
+{"call": 12004, "smiles": "CN1CCCc2cc(C(=O)N3CCNCC3)ccc21", "score": -1.0960901975631714, "best_so_far": -0.0064347474835813046}
+{"call": 12005, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.285713791847229, "best_so_far": -0.0064347474835813046}
+{"call": 12006, "smiles": "O=C(N[C@@H]1CC12CCCCC2)c1cc(C2CCCC2)[nH]n1", "score": -1.1983221769332886, "best_so_far": -0.0064347474835813046}
+{"call": 12007, "smiles": "O=C(Nc1ccn(C2CCCC2)n1)[C@H]1CCC2(CCC2)C1", "score": -1.3109492063522339, "best_so_far": -0.0064347474835813046}
+{"call": 12008, "smiles": "O=C(NC1CC12CCCCC2)c1cc(C2CCCC2)[nH]n1", "score": -1.203169584274292, "best_so_far": -0.0064347474835813046}
+{"call": 12009, "smiles": "C[C@H]1CCCC[C@H]1n1ccc(C(=O)N[C@@H]2CC23CCC3)n1", "score": -1.1253525018692017, "best_so_far": -0.0064347474835813046}
+{"call": 12010, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0707870721817017, "best_so_far": -0.0064347474835813046}
+{"call": 12011, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.079986572265625, "best_so_far": -0.0064347474835813046}
+{"call": 12012, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "score": -0.7317346930503845, "best_so_far": -0.0064347474835813046}
+{"call": 12013, "smiles": "C[C@@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(F)cc2)cn1", "score": -0.9410042762756348, "best_so_far": -0.0064347474835813046}
+{"call": 12014, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34957200288772583, "best_so_far": -0.0064347474835813046}
+{"call": 12015, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(C)c3)CC2)cc1C", "score": -0.6082929968833923, "best_so_far": -0.0064347474835813046}
+{"call": 12016, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41830265522003174, "best_so_far": -0.0064347474835813046}
+{"call": 12017, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.474376380443573, "best_so_far": -0.0064347474835813046}
+{"call": 12018, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.44297513365745544, "best_so_far": -0.0064347474835813046}
+{"call": 12019, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.43994852900505066, "best_so_far": -0.0064347474835813046}
+{"call": 12020, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5436456799507141, "best_so_far": -0.0064347474835813046}
+{"call": 12021, "smiles": "O=C(c1ccc(F)c(Br)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.429492324590683, "best_so_far": -0.0064347474835813046}
+{"call": 12022, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3483995199203491, "best_so_far": -0.0064347474835813046}
+{"call": 12023, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1O", "score": -0.6049785017967224, "best_so_far": -0.0064347474835813046}
+{"call": 12024, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4762585759162903, "best_so_far": -0.0064347474835813046}
+{"call": 12025, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210442006587982, "best_so_far": -0.0064347474835813046}
+{"call": 12026, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.36705175042152405, "best_so_far": -0.0064347474835813046}
+{"call": 12027, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5134592652320862, "best_so_far": -0.0064347474835813046}
+{"call": 12028, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34159478545188904, "best_so_far": -0.0064347474835813046}
+{"call": 12029, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.48940205574035645, "best_so_far": -0.0064347474835813046}
+{"call": 12030, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.540683388710022, "best_so_far": -0.0064347474835813046}
+{"call": 12031, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.34761160612106323, "best_so_far": -0.0064347474835813046}
+{"call": 12032, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4788035750389099, "best_so_far": -0.0064347474835813046}
+{"call": 12033, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.633142352104187, "best_so_far": -0.0064347474835813046}
+{"call": 12034, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.40154531598091125, "best_so_far": -0.0064347474835813046}
+{"call": 12035, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3495378792285919, "best_so_far": -0.0064347474835813046}
+{"call": 12036, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.35023194551467896, "best_so_far": -0.0064347474835813046}
+{"call": 12037, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.47530311346054077, "best_so_far": -0.0064347474835813046}
+{"call": 12038, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.3537113070487976, "best_so_far": -0.0064347474835813046}
+{"call": 12039, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.44279149174690247, "best_so_far": -0.0064347474835813046}
+{"call": 12040, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.6419719457626343, "best_so_far": -0.0064347474835813046}
+{"call": 12041, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4931395351886749, "best_so_far": -0.0064347474835813046}
+{"call": 12042, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.272431880235672, "best_so_far": -0.0064347474835813046}
+{"call": 12043, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5386773943901062, "best_so_far": -0.0064347474835813046}
+{"call": 12044, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.35179296135902405, "best_so_far": -0.0064347474835813046}
+{"call": 12045, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.478792667388916, "best_so_far": -0.0064347474835813046}
+{"call": 12046, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1383123397827148, "best_so_far": -0.0064347474835813046}
+{"call": 12047, "smiles": "Cc1ccc(Br)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1", "score": -0.9999027848243713, "best_so_far": -0.0064347474835813046}
+{"call": 12048, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1", "score": -1.029534101486206, "best_so_far": -0.0064347474835813046}
+{"call": 12049, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2789925336837769, "best_so_far": -0.0064347474835813046}
+{"call": 12050, "smiles": "O=C(NC1CC[NH+](C2CCCCCC2)CC1)c1ccc(F)cc1", "score": -1.2110962867736816, "best_so_far": -0.0064347474835813046}
+{"call": 12051, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(N3CCOCC3)cc2)CCCO1", "score": -1.4837886095046997, "best_so_far": -0.0064347474835813046}
+{"call": 12052, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9036173820495605, "best_so_far": -0.0064347474835813046}
+{"call": 12053, "smiles": "O=C(COc1ccc(I)cc1)Nc1ccc2[nH]ncc2c1", "score": -1.196571707725525, "best_so_far": -0.0064347474835813046}
+{"call": 12054, "smiles": "C[C@H]1CCCN(C(=O)COc2ccccc2C(F)(F)F)C1", "score": -1.0993820428848267, "best_so_far": -0.0064347474835813046}
+{"call": 12055, "smiles": "CC1CCC(CN2CC[NH+](Cc3ccc(F)cc3)CC2)CC1", "score": -1.3047730922698975, "best_so_far": -0.0064347474835813046}
+{"call": 12056, "smiles": "O=C(CN1CC[NH+](Cc2ccccc2)CC1)c1ccc(O)cc1", "score": -1.4904283285140991, "best_so_far": -0.0064347474835813046}
+{"call": 12057, "smiles": "C[NH+]1CCN(C(=O)C2CC[NH+](Cc3ccccc3F)CC2)CC1", "score": -1.1123101711273193, "best_so_far": -0.0064347474835813046}
+{"call": 12058, "smiles": "Cc1cc(F)ccc1NC(=O)c1cccc(N2CCCCC2)c1", "score": -1.019940733909607, "best_so_far": -0.0064347474835813046}
+{"call": 12059, "smiles": "O=C(CN1CC[NH+]2CCC[C@@H]2C1)NCc1ccc(Cl)cc1", "score": -1.2218377590179443, "best_so_far": -0.0064347474835813046}
+{"call": 12060, "smiles": "O=C(c1ccc(F)cc1)N1CCCC[C@H]1Cc1ccccc1Cl", "score": -0.9577257633209229, "best_so_far": -0.0064347474835813046}
+{"call": 12061, "smiles": "Nc1ccc(N2CC[C@@H](NC(=O)c3ccccc3)C2=O)cc1", "score": -1.162778615951538, "best_so_far": -0.0064347474835813046}
+{"call": 12062, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7710047364234924, "best_so_far": -0.0064347474835813046}
+{"call": 12063, "smiles": "C[NH+]1CCC(C(=O)NC2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9928990602493286, "best_so_far": -0.0064347474835813046}
+{"call": 12064, "smiles": "CCOC1CCN(C(=O)CCc2ccc(F)c(F)c2)CC1", "score": -1.2067787647247314, "best_so_far": -0.0064347474835813046}
+{"call": 12065, "smiles": "C=CCN=C(O)C1CCN(Cc2noc(-c3ccc(Br)cc3)n2)CC1", "score": -0.7987169027328491, "best_so_far": -0.0064347474835813046}
+{"call": 12066, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.418321132659912, "best_so_far": -0.0064347474835813046}
+{"call": 12067, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCCN(c2ccccc2)CC1", "score": -1.1250174045562744, "best_so_far": -0.0064347474835813046}
+{"call": 12068, "smiles": "C[NH+]1CCN(c2ccc(OCc3ccc(Cl)cc3)cc2)CC1", "score": -1.2900123596191406, "best_so_far": -0.0064347474835813046}
+{"call": 12069, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.200853943824768, "best_so_far": -0.0064347474835813046}
+{"call": 12070, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2[nH]ccc2c1", "score": -0.8784669637680054, "best_so_far": -0.0064347474835813046}
+{"call": 12071, "smiles": "CC(=O)N1CCN(C(=O)COc2ccc(C)cc2)CC1", "score": -1.529104232788086, "best_so_far": -0.0064347474835813046}
+{"call": 12072, "smiles": "CC(C)(C)C(=O)Nc1ccc(OCCCC(N)=O)cc1", "score": -1.570601224899292, "best_so_far": -0.0064347474835813046}
+{"call": 12073, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.965395450592041, "best_so_far": -0.0064347474835813046}
+{"call": 12074, "smiles": "CCOc1ccc(N)cc1C(=O)NC1CCCC1", "score": -1.5711179971694946, "best_so_far": -0.0064347474835813046}
+{"call": 12075, "smiles": "CC(C)[NH+]1CCN(C(=O)N2CCC(c3ccccc3)CC2)CC1", "score": -1.0676699876785278, "best_so_far": -0.0064347474835813046}
+{"call": 12076, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1", "score": -1.1413589715957642, "best_so_far": -0.0064347474835813046}
+{"call": 12077, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CCc3ccccc3)CC2)cn1", "score": -1.297889232635498, "best_so_far": -0.0064347474835813046}
+{"call": 12078, "smiles": "CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1", "score": -0.9678258299827576, "best_so_far": -0.0064347474835813046}
+{"call": 12079, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.03421151638031, "best_so_far": -0.0064347474835813046}
+{"call": 12080, "smiles": "Cc1ccc(Br)cc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.1169878244400024, "best_so_far": -0.0064347474835813046}
+{"call": 12081, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(O)cc2)cc1", "score": -1.1606591939926147, "best_so_far": -0.0064347474835813046}
+{"call": 12082, "smiles": "c1ccc(C[NH+]2CC[C@H]3CC[NH+](CC4CCCCC4)C[C@@H]3C2)cc1", "score": -1.2833136320114136, "best_so_far": -0.0064347474835813046}
+{"call": 12083, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.128665804862976, "best_so_far": -0.0064347474835813046}
+{"call": 12084, "smiles": "Cc1ccc(CNC(=O)CCc2ccc(Cl)cc2Cl)cc1", "score": -1.1987130641937256, "best_so_far": -0.0064347474835813046}
+{"call": 12085, "smiles": "C[C@@H]1CN(c2ccc(CNc3ccccc3)cc2)C[C@H](C)O1", "score": -1.5044671297073364, "best_so_far": -0.0064347474835813046}
+{"call": 12086, "smiles": "Cc1cc(Cl)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -0.9612665176391602, "best_so_far": -0.0064347474835813046}
+{"call": 12087, "smiles": "Cc1ccc([C@@H](C)NC(=O)CCc2ccccc2)cc1Br", "score": -1.2246668338775635, "best_so_far": -0.0064347474835813046}
+{"call": 12088, "smiles": "O=C(Nc1nc(-c2ccccc2)cs1)c1cccc2ncoc12", "score": -1.018622875213623, "best_so_far": -0.0064347474835813046}
+{"call": 12089, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8905287384986877, "best_so_far": -0.0064347474835813046}
+{"call": 12090, "smiles": "Cc1ccc(CNc2cc(C)nc(-c3ccccc3)n2)cc1", "score": -1.1040867567062378, "best_so_far": -0.0064347474835813046}
+{"call": 12091, "smiles": "CC1(C)C[C@H](CN2CC[NH+](Cc3ccccc3)CC2)CCO1", "score": -1.5712528228759766, "best_so_far": -0.0064347474835813046}
+{"call": 12092, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)[C@H](C)C2)cc1", "score": -1.4665356874465942, "best_so_far": -0.0064347474835813046}
+{"call": 12093, "smiles": "CC1CN(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.2404563426971436, "best_so_far": -0.0064347474835813046}
+{"call": 12094, "smiles": "Cc1ccccc1C(=O)N1CCCC[C@H]1Cc1ccc(Cl)cc1", "score": -0.9522736668586731, "best_so_far": -0.0064347474835813046}
+{"call": 12095, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.5606889724731445, "best_so_far": -0.0064347474835813046}
+{"call": 12096, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2F)nn1", "score": -0.7245380282402039, "best_so_far": -0.0064347474835813046}
+{"call": 12097, "smiles": "O=C(c1ccccc1O)N1CCCC[C@@H]1Cc1cccc(Cl)c1", "score": -1.1178767681121826, "best_so_far": -0.0064347474835813046}
+{"call": 12098, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1cccc(F)c1", "score": -1.4284392595291138, "best_so_far": -0.0064347474835813046}
+{"call": 12099, "smiles": "O=C(NC1CCOCC1)N1CCN(c2ccc(Cl)cc2Br)CC1", "score": -0.7971847653388977, "best_so_far": -0.0064347474835813046}
+{"call": 12100, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0338640213012695, "best_so_far": -0.0064347474835813046}
+{"call": 12101, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9769757986068726, "best_so_far": -0.0064347474835813046}
+{"call": 12102, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.353129267692566, "best_so_far": -0.0064347474835813046}
+{"call": 12103, "smiles": "Fc1ccc(CNc2cc(Cl)nc(-c3ccccc3)n2)cc1", "score": -0.8838279843330383, "best_so_far": -0.0064347474835813046}
+{"call": 12104, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1889336109161377, "best_so_far": -0.0064347474835813046}
+{"call": 12105, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1164292097091675, "best_so_far": -0.0064347474835813046}
+{"call": 12106, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1", "score": -1.1488579511642456, "best_so_far": -0.0064347474835813046}
+{"call": 12107, "smiles": "CC(C)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.099360466003418, "best_so_far": -0.0064347474835813046}
+{"call": 12108, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0409966707229614, "best_so_far": -0.0064347474835813046}
+{"call": 12109, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(O)cc1F", "score": -1.0721570253372192, "best_so_far": -0.0064347474835813046}
+{"call": 12110, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8912070393562317, "best_so_far": -0.0064347474835813046}
+{"call": 12111, "smiles": "Cc1cnccc1NC(=O)N1CCCC[C@@H]1c1ccc(Br)cc1", "score": -0.8488004207611084, "best_so_far": -0.0064347474835813046}
+{"call": 12112, "smiles": "O=C(N[C@H]1CCCSCC1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.020331859588623, "best_so_far": -0.0064347474835813046}
+{"call": 12113, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.2353314906358719, "best_so_far": -0.0064347474835813046}
+{"call": 12114, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCCC[C@@H]1c1ccccc1F", "score": -0.8856135010719299, "best_so_far": -0.0064347474835813046}
+{"call": 12115, "smiles": "Nc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2F)nn1", "score": -0.6809120178222656, "best_so_far": -0.0064347474835813046}
+{"call": 12116, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2c2cnn(C)c2)ns1", "score": -0.841002881526947, "best_so_far": -0.0064347474835813046}
+{"call": 12117, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2F)cn1", "score": -0.8819152116775513, "best_so_far": -0.0064347474835813046}
+{"call": 12118, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCOCC3)CC2)c(Br)c1", "score": -0.9695992469787598, "best_so_far": -0.0064347474835813046}
+{"call": 12119, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCOCC2)CC1", "score": -0.9168539643287659, "best_so_far": -0.0064347474835813046}
+{"call": 12120, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCOCC2)CC1", "score": -0.9161545038223267, "best_so_far": -0.0064347474835813046}
+{"call": 12121, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8764652013778687, "best_so_far": -0.0064347474835813046}
+{"call": 12122, "smiles": "Fc1ccc(CNc2cc(-c3ccccc3)nc(Cl)n2)cc1", "score": -0.8872345685958862, "best_so_far": -0.0064347474835813046}
+{"call": 12123, "smiles": "Cc1ccc(CNc2ccc(-c3ccccc3)cc2Cl)cc1", "score": -1.1677765846252441, "best_so_far": -0.0064347474835813046}
+{"call": 12124, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CCN1c1ccccc1", "score": -1.1350244283676147, "best_so_far": -0.0064347474835813046}
+{"call": 12125, "smiles": "C[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)CCN1c1ccccc1", "score": -1.156989336013794, "best_so_far": -0.0064347474835813046}
+{"call": 12126, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)nc1", "score": -0.7860103845596313, "best_so_far": -0.0064347474835813046}
+{"call": 12127, "smiles": "Cc1cccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c1C", "score": -1.0870050191879272, "best_so_far": -0.0064347474835813046}
+{"call": 12128, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9528689980506897, "best_so_far": -0.0064347474835813046}
+{"call": 12129, "smiles": "Nc1cc(Cl)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0143687725067139, "best_so_far": -0.0064347474835813046}
+{"call": 12130, "smiles": "Cc1ccccc1C(=O)N1CCCC[C@H]1Cc1ccc(Cl)cc1", "score": -0.9391561150550842, "best_so_far": -0.0064347474835813046}
+{"call": 12131, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N1CCCC[C@@H]1Cc1ccc(F)cc1", "score": -0.9598686099052429, "best_so_far": -0.0064347474835813046}
+{"call": 12132, "smiles": "Fc1ccc(C[NH+]2CCCC[C@@H]2Cc2ccc(Br)cc2)cc1", "score": -1.1345189809799194, "best_so_far": -0.0064347474835813046}
+{"call": 12133, "smiles": "Fc1ccc(C[NH+]2CCCC[C@@H]2Cc2ccc(Br)cc2)cc1", "score": -1.2592335939407349, "best_so_far": -0.0064347474835813046}
+{"call": 12134, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCCN(c2ccccc2)C1", "score": -0.9936795234680176, "best_so_far": -0.0064347474835813046}
+{"call": 12135, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9204761385917664, "best_so_far": -0.0064347474835813046}
+{"call": 12136, "smiles": "Cc1ccc(NC(=O)C[NH+]2CCC(c3ccccc3)CC2)cc1", "score": -1.45016610622406, "best_so_far": -0.0064347474835813046}
+{"call": 12137, "smiles": "O=C(Cc1ccccc1)N[C@H]1CCO[C@H](c2ccc(Br)cc2)C1", "score": -1.3567460775375366, "best_so_far": -0.0064347474835813046}
+{"call": 12138, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9596637487411499, "best_so_far": -0.0064347474835813046}
+{"call": 12139, "smiles": "CC(C)[C@@H](NC(=O)c1cccc(O)c1)c1ccc(Cl)cc1", "score": -1.0930885076522827, "best_so_far": -0.0064347474835813046}
+{"call": 12140, "smiles": "CC(C)C[C@H](NC(=O)c1ccn(C)n1)c1ccc(Br)cc1", "score": -0.950917661190033, "best_so_far": -0.0064347474835813046}
+{"call": 12141, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9894663095474243, "best_so_far": -0.0064347474835813046}
+{"call": 12142, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.5291481614112854, "best_so_far": -0.0064347474835813046}
+{"call": 12143, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.4274280369281769, "best_so_far": -0.0064347474835813046}
+{"call": 12144, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.44102033972740173, "best_so_far": -0.0064347474835813046}
+{"call": 12145, "smiles": "O=C(c1ccc(Br)c2ccccc12)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.3795337378978729, "best_so_far": -0.0064347474835813046}
+{"call": 12146, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2Cl)nn1", "score": -0.6765434145927429, "best_so_far": -0.0064347474835813046}
+{"call": 12147, "smiles": "Cc1ncc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2Cl)cn1", "score": -0.6844809055328369, "best_so_far": -0.0064347474835813046}
+{"call": 12148, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1F)c1ccc(Cl)cc1", "score": -0.8475131392478943, "best_so_far": -0.0064347474835813046}
+{"call": 12149, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2F)cn1", "score": -0.9771289825439453, "best_so_far": -0.0064347474835813046}
+{"call": 12150, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3F)C2)cn1", "score": -0.9154133200645447, "best_so_far": -0.0064347474835813046}
+{"call": 12151, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -1.0655813217163086, "best_so_far": -0.0064347474835813046}
+{"call": 12152, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3F)C2)cn1", "score": -1.0357646942138672, "best_so_far": -0.0064347474835813046}
+{"call": 12153, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)nc1", "score": -0.9872674942016602, "best_so_far": -0.0064347474835813046}
+{"call": 12154, "smiles": "Cc1cc(C(=O)N[C@H]2CCCC[C@H]2c2cnn(C)c2)no1", "score": -1.0239369869232178, "best_so_far": -0.0064347474835813046}
+{"call": 12155, "smiles": "Cc1noc([C@@H]2CCCC[C@H]2NC(=O)c2coc(C)n2)n1", "score": -0.9669561386108398, "best_so_far": -0.0064347474835813046}
+{"call": 12156, "smiles": "Cc1cc(C(=O)N[C@H]2CCCC[C@H]2c2cnn(C)c2)no1", "score": -1.04414701461792, "best_so_far": -0.0064347474835813046}
+{"call": 12157, "smiles": "Cc1noc([C@@H]2CCCC[C@@H]2NC(=O)c2c[nH+]c(C)[nH]2)n1", "score": -0.9889337420463562, "best_so_far": -0.0064347474835813046}
+{"call": 12158, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.9312640428543091, "best_so_far": -0.0064347474835813046}
+{"call": 12159, "smiles": "O=C(Nc1ccccc1O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0573137998580933, "best_so_far": -0.0064347474835813046}
+{"call": 12160, "smiles": "Cc1ccc([C@@H]2CCCCN2C(=O)Nc2ccccc2C)cc1", "score": -1.0864925384521484, "best_so_far": -0.0064347474835813046}
+{"call": 12161, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.1220405101776123, "best_so_far": -0.0064347474835813046}
+{"call": 12162, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.791981041431427, "best_so_far": -0.0064347474835813046}
+{"call": 12163, "smiles": "O=C(Nc1ccc(O)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8714569211006165, "best_so_far": -0.0064347474835813046}
+{"call": 12164, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.754987359046936, "best_so_far": -0.0064347474835813046}
+{"call": 12165, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8839514851570129, "best_so_far": -0.0064347474835813046}
+{"call": 12166, "smiles": "C[C@H]1CN(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2Cl)CCO1", "score": -0.9693183898925781, "best_so_far": -0.0064347474835813046}
+{"call": 12167, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1F)c1cccc(Br)c1", "score": -0.8194823265075684, "best_so_far": -0.0064347474835813046}
+{"call": 12168, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2F)nn1", "score": -0.7551258206367493, "best_so_far": -0.0064347474835813046}
+{"call": 12169, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1F)c1ccc(O)cn1", "score": -0.9232428669929504, "best_so_far": -0.0064347474835813046}
+{"call": 12170, "smiles": "O=C(Nc1ccc(O)cc1)[C@@H]1CCCCN1c1ccccc1F", "score": -1.0653133392333984, "best_so_far": -0.0064347474835813046}
+{"call": 12171, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCCN2c2ccccc2F)nc1", "score": -0.9264253973960876, "best_so_far": -0.0064347474835813046}
+{"call": 12172, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCCC[C@H]1c1ccccc1Cl", "score": -0.8673527240753174, "best_so_far": -0.0064347474835813046}
+{"call": 12173, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2Cl)cn1", "score": -0.799976110458374, "best_so_far": -0.0064347474835813046}
+{"call": 12174, "smiles": "Cc1nc(C(=O)Nc2n[nH]c(-c3ccc(F)cc3)n2)cs1", "score": -0.6788001656532288, "best_so_far": -0.0064347474835813046}
+{"call": 12175, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cc1", "score": -1.154850721359253, "best_so_far": -0.0064347474835813046}
+{"call": 12176, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.522383689880371, "best_so_far": -0.0064347474835813046}
+{"call": 12177, "smiles": "Cc1ccc([C@H]2CCCN2C(=O)Nc2cnn(C)c2)cc1", "score": -1.1565643548965454, "best_so_far": -0.0064347474835813046}
+{"call": 12178, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)o1", "score": -1.2209373712539673, "best_so_far": -0.0064347474835813046}
+{"call": 12179, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9641442894935608, "best_so_far": -0.0064347474835813046}
+{"call": 12180, "smiles": "COc1ccc(CC(=O)N2CCN(C(=O)C(C)C)CC2)cc1", "score": -1.2122312784194946, "best_so_far": -0.0064347474835813046}
+{"call": 12181, "smiles": "COc1ccc(CNC(=O)c2cc(Br)cs2)cc1", "score": -1.4694346189498901, "best_so_far": -0.0064347474835813046}
+{"call": 12182, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.264350175857544, "best_so_far": -0.0064347474835813046}
+{"call": 12183, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c4cccnc34)CC2)cc1", "score": -0.47286155819892883, "best_so_far": -0.0064347474835813046}
+{"call": 12184, "smiles": "CN1CC[C@H](C(=O)Nc2ccc(-c3ccccc3)cc2)C1=O", "score": -1.2159160375595093, "best_so_far": -0.0064347474835813046}
+{"call": 12185, "smiles": "O=C(N[C@H]1CC12CCOCC2)c1cnc(-c2ccccc2)nc1", "score": -1.2173686027526855, "best_so_far": -0.0064347474835813046}
+{"call": 12186, "smiles": "C[C@@H](CC(=O)N[C@@H]1CCO[C@H]1c1ccccc1)c1ccccc1", "score": -1.4866122007369995, "best_so_far": -0.0064347474835813046}
+{"call": 12187, "smiles": "[NH3+]C1CCN(c2ccc(C(=O)Nc3ccccc3Br)cc2)CC1", "score": -0.936133623123169, "best_so_far": -0.0064347474835813046}
+{"call": 12188, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(I)cc1", "score": -0.9921199083328247, "best_so_far": -0.0064347474835813046}
+{"call": 12189, "smiles": "O=C(NC[C@H](O)Cc1ccccc1)c1ccc(F)c(Br)c1", "score": -1.2407734394073486, "best_so_far": -0.0064347474835813046}
+{"call": 12190, "smiles": "C[NH+]1CCC([C@H]2CC[C@@H]2C(=O)NCC2CCOCC2)CC1", "score": -1.4946497678756714, "best_so_far": -0.0064347474835813046}
+{"call": 12191, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.2238222360610962, "best_so_far": -0.0064347474835813046}
+{"call": 12192, "smiles": "C[C@H](CC(=O)NCc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.4233598709106445, "best_so_far": -0.0064347474835813046}
+{"call": 12193, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0783900022506714, "best_so_far": -0.0064347474835813046}
+{"call": 12194, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3947087526321411, "best_so_far": -0.0064347474835813046}
+{"call": 12195, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0207871198654175, "best_so_far": -0.0064347474835813046}
+{"call": 12196, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.8766573667526245, "best_so_far": -0.0064347474835813046}
+{"call": 12197, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2cccc(O)c2)cn1", "score": -1.499667763710022, "best_so_far": -0.0064347474835813046}
+{"call": 12198, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cc1", "score": -1.036426067352295, "best_so_far": -0.0064347474835813046}
+{"call": 12199, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0613527297973633, "best_so_far": -0.0064347474835813046}
+{"call": 12200, "smiles": "O=C(NC1CC[NH+](C2CCCC2)CC1)c1cc2ccccc2o1", "score": -1.1739473342895508, "best_so_far": -0.0064347474835813046}
+{"call": 12201, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.976038932800293, "best_so_far": -0.0064347474835813046}
+{"call": 12202, "smiles": "C[NH+]1CC[C@]2(CCCN(C(=O)NCc3ccccc3)C2)C1", "score": -1.5596610307693481, "best_so_far": -0.0064347474835813046}
+{"call": 12203, "smiles": "O=C(Cc1ccc(-c2ccccc2)cc1)N1CCOC2(CCCCC2)C1", "score": -1.419871211051941, "best_so_far": -0.0064347474835813046}
+{"call": 12204, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4493359327316284, "best_so_far": -0.0064347474835813046}
+{"call": 12205, "smiles": "C[C@@H]1C[NH2+]CCN1c1ccc(NC(=O)c2ccc(N)cc2)cc1", "score": -1.0636345148086548, "best_so_far": -0.0064347474835813046}
+{"call": 12206, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cc1", "score": -1.5501617193222046, "best_so_far": -0.0064347474835813046}
+{"call": 12207, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cc1", "score": -1.5499094724655151, "best_so_far": -0.0064347474835813046}
+{"call": 12208, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3593343496322632, "best_so_far": -0.0064347474835813046}
+{"call": 12209, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8892859816551208, "best_so_far": -0.0064347474835813046}
+{"call": 12210, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.0017764568328857, "best_so_far": -0.0064347474835813046}
+{"call": 12211, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9814141392707825, "best_so_far": -0.0064347474835813046}
+{"call": 12212, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "score": -1.1199311017990112, "best_so_far": -0.0064347474835813046}
+{"call": 12213, "smiles": "Cc1ccc(-c2csc(NC(=O)c3cnn(C)c3)n2)cc1", "score": -0.9722360372543335, "best_so_far": -0.0064347474835813046}
+{"call": 12214, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -0.9764766097068787, "best_so_far": -0.0064347474835813046}
+{"call": 12215, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975709676742554, "best_so_far": -0.0064347474835813046}
+{"call": 12216, "smiles": "CC(C)(C)C(=O)N1CCC[C@H](NC(=O)c2ccccc2O)C1", "score": -1.1129118204116821, "best_so_far": -0.0064347474835813046}
+{"call": 12217, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.3010636568069458, "best_so_far": -0.0064347474835813046}
+{"call": 12218, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCC[C@H]3O)CC2)cc1", "score": -1.1419384479522705, "best_so_far": -0.0064347474835813046}
+{"call": 12219, "smiles": "Cc1nnc(NC(=O)c2cc(-c3ccc(F)cc3)on2)s1", "score": -0.8231666684150696, "best_so_far": -0.0064347474835813046}
+{"call": 12220, "smiles": "O=C(Nc1ccc(O)cc1)C(=O)Nc1ccc(F)cc1", "score": -1.5364679098129272, "best_so_far": -0.0064347474835813046}
+{"call": 12221, "smiles": "Brc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0591821670532227, "best_so_far": -0.0064347474835813046}
+{"call": 12222, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8904114365577698, "best_so_far": -0.0064347474835813046}
+{"call": 12223, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8954790234565735, "best_so_far": -0.0064347474835813046}
+{"call": 12224, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Br)cc1O", "score": -1.0864534378051758, "best_so_far": -0.0064347474835813046}
+{"call": 12225, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.1778028011322021, "best_so_far": -0.0064347474835813046}
+{"call": 12226, "smiles": "CS(=O)(=O)C1(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1", "score": -1.031569004058838, "best_so_far": -0.0064347474835813046}
+{"call": 12227, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9779649972915649, "best_so_far": -0.0064347474835813046}
+{"call": 12228, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.550304651260376, "best_so_far": -0.0064347474835813046}
+{"call": 12229, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(F)cc2N)cc1", "score": -0.9772351980209351, "best_so_far": -0.0064347474835813046}
+{"call": 12230, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccccc3)C[C@@H]2C)cc1", "score": -1.4637194871902466, "best_so_far": -0.0064347474835813046}
+{"call": 12231, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1381462812423706, "best_so_far": -0.0064347474835813046}
+{"call": 12232, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202542781829834, "best_so_far": -0.0064347474835813046}
+{"call": 12233, "smiles": "c1ccc(CNc2ccccc2)cc1", "score": -1.86715829372406, "best_so_far": -0.0064347474835813046}
+{"call": 12234, "smiles": "Cc1ccc(NC(=O)c2cccc(-c3ccccc3)c2)c(F)c1", "score": -1.0953583717346191, "best_so_far": -0.0064347474835813046}
+{"call": 12235, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.188685417175293, "best_so_far": -0.0064347474835813046}
+{"call": 12236, "smiles": "CCC[C@@H](C)C(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.3310751914978027, "best_so_far": -0.0064347474835813046}
+{"call": 12237, "smiles": "O=C(N[C@H]1CC(=O)N(c2ccccc2Cl)C1)c1ccccc1", "score": -1.1030395030975342, "best_so_far": -0.0064347474835813046}
+{"call": 12238, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cc1", "score": -1.1549077033996582, "best_so_far": -0.0064347474835813046}
+{"call": 12239, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)on2)cc1", "score": -1.2086373567581177, "best_so_far": -0.0064347474835813046}
+{"call": 12240, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)[nH]n2)o1", "score": -1.1417526006698608, "best_so_far": -0.0064347474835813046}
+{"call": 12241, "smiles": "C[NH+]1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3)on2)C1", "score": -1.0952759981155396, "best_so_far": -0.0064347474835813046}
+{"call": 12242, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5195180177688599, "best_so_far": -0.0064347474835813046}
+{"call": 12243, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4615016579627991, "best_so_far": -0.0064347474835813046}
+{"call": 12244, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3937256634235382, "best_so_far": -0.0064347474835813046}
+{"call": 12245, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5931215286254883, "best_so_far": -0.0064347474835813046}
+{"call": 12246, "smiles": "Cc1cccnc1NC(=O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.821147620677948, "best_so_far": -0.0064347474835813046}
+{"call": 12247, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9846318364143372, "best_so_far": -0.0064347474835813046}
+{"call": 12248, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.056509256362915, "best_so_far": -0.0064347474835813046}
+{"call": 12249, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8633904457092285, "best_so_far": -0.0064347474835813046}
+{"call": 12250, "smiles": "CC1(O)CN(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)C1", "score": -1.561230182647705, "best_so_far": -0.0064347474835813046}
+{"call": 12251, "smiles": "O=C1CCC[C@H](C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)C1", "score": -1.2804920673370361, "best_so_far": -0.0064347474835813046}
+{"call": 12252, "smiles": "O=C(N[C@@H]1CC12CCOCC2)N1CCC[C@@H](c2ccccc2)C1", "score": -1.4274206161499023, "best_so_far": -0.0064347474835813046}
+{"call": 12253, "smiles": "CC1(C)CC(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)C1", "score": -1.4096094369888306, "best_so_far": -0.0064347474835813046}
+{"call": 12254, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@@H](C)Cc1ccc(Cl)cc1", "score": -0.9082712531089783, "best_so_far": -0.0064347474835813046}
+{"call": 12255, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9466944932937622, "best_so_far": -0.0064347474835813046}
+{"call": 12256, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9469088912010193, "best_so_far": -0.0064347474835813046}
+{"call": 12257, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903927803039551, "best_so_far": -0.0064347474835813046}
+{"call": 12258, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)no1", "score": -1.0416537523269653, "best_so_far": -0.0064347474835813046}
+{"call": 12259, "smiles": "C[C@@H]1CC[C@@H](NC(=O)c2csc(-c3ccc(Br)cc3)n2)C1", "score": -0.7573397755622864, "best_so_far": -0.0064347474835813046}
+{"call": 12260, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)no1", "score": -0.9405016303062439, "best_so_far": -0.0064347474835813046}
+{"call": 12261, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -1.1190093755722046, "best_so_far": -0.0064347474835813046}
+{"call": 12262, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)cc2)cc1", "score": -1.4923068284988403, "best_so_far": -0.0064347474835813046}
+{"call": 12263, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1682703495025635, "best_so_far": -0.0064347474835813046}
+{"call": 12264, "smiles": "O=C(N[C@@H]1CC12CCOCC2)c1ccc(-c2ccccc2)nc1", "score": -1.3314642906188965, "best_so_far": -0.0064347474835813046}
+{"call": 12265, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2F)C1)c1cccc(F)c1", "score": -1.072855830192566, "best_so_far": -0.0064347474835813046}
+{"call": 12266, "smiles": "CC(=O)c1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1", "score": -1.0953433513641357, "best_so_far": -0.0064347474835813046}
+{"call": 12267, "smiles": "CC(C)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1", "score": -1.0661462545394897, "best_so_far": -0.0064347474835813046}
+{"call": 12268, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1", "score": -0.7408772110939026, "best_so_far": -0.0064347474835813046}
+{"call": 12269, "smiles": "CCCC(=O)N1CCN(C(=O)c2ccc(C(C)C)cc2)CC1", "score": -1.0800398588180542, "best_so_far": -0.0064347474835813046}
+{"call": 12270, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3929939270019531, "best_so_far": -0.0064347474835813046}
+{"call": 12271, "smiles": "O=C(c1ccc2ccc(Br)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3676993250846863, "best_so_far": -0.0064347474835813046}
+{"call": 12272, "smiles": "O=C(c1ccc2cc(Br)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5002225637435913, "best_so_far": -0.0064347474835813046}
+{"call": 12273, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5268494486808777, "best_so_far": -0.0064347474835813046}
+{"call": 12274, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5356281995773315, "best_so_far": -0.0064347474835813046}
+{"call": 12275, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3077220618724823, "best_so_far": -0.0064347474835813046}
+{"call": 12276, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4645727574825287, "best_so_far": -0.0064347474835813046}
+{"call": 12277, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7633243799209595, "best_so_far": -0.0064347474835813046}
+{"call": 12278, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6918672919273376, "best_so_far": -0.0064347474835813046}
+{"call": 12279, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7639358639717102, "best_so_far": -0.0064347474835813046}
+{"call": 12280, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6585673689842224, "best_so_far": -0.0064347474835813046}
+{"call": 12281, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5356413125991821, "best_so_far": -0.0064347474835813046}
+{"call": 12282, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36112287640571594, "best_so_far": -0.0064347474835813046}
+{"call": 12283, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36087244749069214, "best_so_far": -0.0064347474835813046}
+{"call": 12284, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8468108773231506, "best_so_far": -0.0064347474835813046}
+{"call": 12285, "smiles": "O=C(c1cccc2cc(F)ccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.539895236492157, "best_so_far": -0.0064347474835813046}
+{"call": 12286, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1", "score": -0.8261946439743042, "best_so_far": -0.0064347474835813046}
+{"call": 12287, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1", "score": -0.739560067653656, "best_so_far": -0.0064347474835813046}
+{"call": 12288, "smiles": "Cc1ccc(N)cc1NC(=O)c1ccc(C(C)(C)C)cc1", "score": -1.1226582527160645, "best_so_far": -0.0064347474835813046}
+{"call": 12289, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(C(C)(C)C)cc1", "score": -1.0190435647964478, "best_so_far": -0.0064347474835813046}
+{"call": 12290, "smiles": "C[NH+]1CC[C@@H](NC(=O)c2csc(-c3ccc(F)cc3)n2)C1", "score": -0.8887299299240112, "best_so_far": -0.0064347474835813046}
+{"call": 12291, "smiles": "C[C@@H]1CC[C@@H](NC(=O)c2csc(-c3ccc(F)cc3)n2)C1", "score": -1.0005651712417603, "best_so_far": -0.0064347474835813046}
+{"call": 12292, "smiles": "C[NH+]1CC[C@H](NC(=O)c2csc(-c3ccc(F)cc3)n2)C1", "score": -0.8887267708778381, "best_so_far": -0.0064347474835813046}
+{"call": 12293, "smiles": "C[NH+]1CC[C@@H](NC(=O)c2csc(-c3ccc(F)cc3)n2)C1", "score": -0.8887444734573364, "best_so_far": -0.0064347474835813046}
+{"call": 12294, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9522109031677246, "best_so_far": -0.0064347474835813046}
+{"call": 12295, "smiles": "Cc1cccnc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8992847204208374, "best_so_far": -0.0064347474835813046}
+{"call": 12296, "smiles": "Cc1ccc(N2CCC[C@@H](NC(=O)c3ncccc3C)C2)cc1", "score": -0.9944441914558411, "best_so_far": -0.0064347474835813046}
+{"call": 12297, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.0135401487350464, "best_so_far": -0.0064347474835813046}
+{"call": 12298, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874278903007507, "best_so_far": -0.0064347474835813046}
+{"call": 12299, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8960851430892944, "best_so_far": -0.0064347474835813046}
+{"call": 12300, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0540897846221924, "best_so_far": -0.0064347474835813046}
+{"call": 12301, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9601074457168579, "best_so_far": -0.0064347474835813046}
+{"call": 12302, "smiles": "CN1CC[NH+](Cc2ccc(O)cc2)[C@@H](Cc2ccccc2)C1", "score": -1.4907711744308472, "best_so_far": -0.0064347474835813046}
+{"call": 12303, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(O)cc1O", "score": -1.245874047279358, "best_so_far": -0.0064347474835813046}
+{"call": 12304, "smiles": "Cc1nc(NC(=O)c2ccn(-c3ccccc3)n2)sc1C", "score": -0.8680095672607422, "best_so_far": -0.0064347474835813046}
+{"call": 12305, "smiles": "CCOc1ccc(N)cc1", "score": -1.9539169073104858, "best_so_far": -0.0064347474835813046}
+{"call": 12306, "smiles": "C[NH+]1CCC[C@@H](C(=O)NCc2ccc3c(c2)OCCO3)C1", "score": -1.3599482774734497, "best_so_far": -0.0064347474835813046}
+{"call": 12307, "smiles": "Cc1ncccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0816161632537842, "best_so_far": -0.0064347474835813046}
+{"call": 12308, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0768303871154785, "best_so_far": -0.0064347474835813046}
+{"call": 12309, "smiles": "CN1CCN(c2ccccc2CNc2cccc(Cl)c2)CC1", "score": -1.2426897287368774, "best_so_far": -0.0064347474835813046}
+{"call": 12310, "smiles": "Cc1ccc2sc(C(=O)NCc3ccc(F)cc3)cc2c1", "score": -0.9993909001350403, "best_so_far": -0.0064347474835813046}
+{"call": 12311, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2cccc(N)c2)C1", "score": -1.3326010704040527, "best_so_far": -0.0064347474835813046}
+{"call": 12312, "smiles": "C[C@@H]1CN(C(=O)NCC(C)(C)O)CC[C@@H]1c1ccccc1", "score": -1.4384633302688599, "best_so_far": -0.0064347474835813046}
+{"call": 12313, "smiles": "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9574188590049744, "best_so_far": -0.0064347474835813046}
+{"call": 12314, "smiles": "C[C@@H](Cc1cc(F)ccc1Cl)NC(=O)c1ccc(Br)cc1", "score": -0.7959614992141724, "best_so_far": -0.0064347474835813046}
+{"call": 12315, "smiles": "Cc1nc(Cc2ccc(OCC(O)=NC(C)C)cc2)n[nH]1", "score": -1.2001979351043701, "best_so_far": -0.0064347474835813046}
+{"call": 12316, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@@H]1c1cccc(F)c1", "score": -1.0155367851257324, "best_so_far": -0.0064347474835813046}
+{"call": 12317, "smiles": "C[C@@H](CNC(=O)Cc1ccc(F)cc1)[NH+]1CCN(C)CC1", "score": -1.2402974367141724, "best_so_far": -0.0064347474835813046}
+{"call": 12318, "smiles": "C[C@@H]1CO[C@H](c2ccccc2)CN1C(=O)Nc1cccc(O)c1", "score": -1.3312983512878418, "best_so_far": -0.0064347474835813046}
+{"call": 12319, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.3229930400848389, "best_so_far": -0.0064347474835813046}
+{"call": 12320, "smiles": "Cc1ccc(OCc2cc(-c3ccccc3)nc(C)n2)cc1", "score": -1.1205695867538452, "best_so_far": -0.0064347474835813046}
+{"call": 12321, "smiles": "Cc1ccc(-c2cnc(COc3ccc(F)cc3)o2)c(C)c1", "score": -1.2420698404312134, "best_so_far": -0.0064347474835813046}
+{"call": 12322, "smiles": "Cc1ccc(CN2CCCCC2Cc2ccc(F)cc2)cc1", "score": -1.4419244527816772, "best_so_far": -0.0064347474835813046}
+{"call": 12323, "smiles": "CCC(C)C(=O)NCc1ccc(N2CCN(C)CC2)cc1", "score": -1.3069684505462646, "best_so_far": -0.0064347474835813046}
+{"call": 12324, "smiles": "O=C(NCCc1ccc(Br)cc1)[C@H]1COC2(CCCC2)C1", "score": -1.4730298519134521, "best_so_far": -0.0064347474835813046}
+{"call": 12325, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3C)C2)cc1", "score": -1.334447979927063, "best_so_far": -0.0064347474835813046}
+{"call": 12326, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0697954893112183, "best_so_far": -0.0064347474835813046}
+{"call": 12327, "smiles": "CC(=O)Oc1ccc(OCc2ccccc2)cc1", "score": -1.7080650329589844, "best_so_far": -0.0064347474835813046}
+{"call": 12328, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.039551019668579, "best_so_far": -0.0064347474835813046}
+{"call": 12329, "smiles": "O=C(CCc1ccc(O)cc1)NCc1ccc(Cl)cc1F", "score": -1.1955732107162476, "best_so_far": -0.0064347474835813046}
+{"call": 12330, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1cccc(Cl)c1", "score": -1.2992523908615112, "best_so_far": -0.0064347474835813046}
+{"call": 12331, "smiles": "CC(C)[C@@H](C)C(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.1678013801574707, "best_so_far": -0.0064347474835813046}
+{"call": 12332, "smiles": "C[NH+]1CCC(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)CC1", "score": -0.9512686729431152, "best_so_far": -0.0064347474835813046}
+{"call": 12333, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1cccc(Cl)c1", "score": -1.2032814025878906, "best_so_far": -0.0064347474835813046}
+{"call": 12334, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0812745094299316, "best_so_far": -0.0064347474835813046}
+{"call": 12335, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.175408959388733, "best_so_far": -0.0064347474835813046}
+{"call": 12336, "smiles": "C[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(C)(C)C1", "score": -1.4881421327590942, "best_so_far": -0.0064347474835813046}
+{"call": 12337, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2424416542053223, "best_so_far": -0.0064347474835813046}
+{"call": 12338, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.107704758644104, "best_so_far": -0.0064347474835813046}
+{"call": 12339, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.006100058555603, "best_so_far": -0.0064347474835813046}
+{"call": 12340, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)cc1", "score": -1.3561530113220215, "best_so_far": -0.0064347474835813046}
+{"call": 12341, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)nc2)c(C)c1", "score": -1.0646945238113403, "best_so_far": -0.0064347474835813046}
+{"call": 12342, "smiles": "Cc1nc(C)c(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)s1", "score": -0.6152303814888, "best_so_far": -0.0064347474835813046}
+{"call": 12343, "smiles": "Cc1nc(C)c(C(=O)N2CCN(Cc3ccccc3C)CC2)s1", "score": -0.7545710802078247, "best_so_far": -0.0064347474835813046}
+{"call": 12344, "smiles": "C[NH+]1CCC(C(=O)N2CC[NH+](Cc3ccccc3Br)CC2)CC1", "score": -0.9580419063568115, "best_so_far": -0.0064347474835813046}
+{"call": 12345, "smiles": "C[NH+]1CCC(C(=O)N2CCC(Cc3ccccc3F)CC2)CC1", "score": -0.9859064221382141, "best_so_far": -0.0064347474835813046}
+{"call": 12346, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.1857506036758423, "best_so_far": -0.0064347474835813046}
+{"call": 12347, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(O)cc2)C1", "score": -1.0389374494552612, "best_so_far": -0.0064347474835813046}
+{"call": 12348, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0154494047164917, "best_so_far": -0.0064347474835813046}
+{"call": 12349, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0203642845153809, "best_so_far": -0.0064347474835813046}
+{"call": 12350, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2o1", "score": -1.3172664642333984, "best_so_far": -0.0064347474835813046}
+{"call": 12351, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -0.9895167946815491, "best_so_far": -0.0064347474835813046}
+{"call": 12352, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Br)cc2)n[nH]1", "score": -0.8935854434967041, "best_so_far": -0.0064347474835813046}
+{"call": 12353, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(c2ccccc2F)C1", "score": -0.9716675877571106, "best_so_far": -0.0064347474835813046}
+{"call": 12354, "smiles": "CC1(C)CC[C@H]1C(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1", "score": -0.9617792963981628, "best_so_far": -0.0064347474835813046}
+{"call": 12355, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)s1", "score": -0.9724316000938416, "best_so_far": -0.0064347474835813046}
+{"call": 12356, "smiles": "O=C(Cn1cnc2ccccc21)NCc1cccc(F)c1", "score": -1.258367896080017, "best_so_far": -0.0064347474835813046}
+{"call": 12357, "smiles": "C[C@H]1C[NH2+]CC[C@H]1C(=O)Nc1cccc(-c2cccc(Cl)c2)c1", "score": -0.9347562193870544, "best_so_far": -0.0064347474835813046}
+{"call": 12358, "smiles": "Nc1cc(Cl)ccc1C(=O)N[C@@H]1CCCN(c2ccccc2)C1", "score": -0.8914791941642761, "best_so_far": -0.0064347474835813046}
+{"call": 12359, "smiles": "Cc1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)no1", "score": -1.0649540424346924, "best_so_far": -0.0064347474835813046}
+{"call": 12360, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.1453839540481567, "best_so_far": -0.0064347474835813046}
+{"call": 12361, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9718675017356873, "best_so_far": -0.0064347474835813046}
+{"call": 12362, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc([O-])cc2)CC1", "score": -1.187517762184143, "best_so_far": -0.0064347474835813046}
+{"call": 12363, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.027971625328064, "best_so_far": -0.0064347474835813046}
+{"call": 12364, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.839655339717865, "best_so_far": -0.0064347474835813046}
+{"call": 12365, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.010558009147644, "best_so_far": -0.0064347474835813046}
+{"call": 12366, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)C2CC[NH+](C)CC2)CC1", "score": -1.2485440969467163, "best_so_far": -0.0064347474835813046}
+{"call": 12367, "smiles": "C[NH+]1CCC(C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)CC1", "score": -0.9751280546188354, "best_so_far": -0.0064347474835813046}
+{"call": 12368, "smiles": "C[NH+]1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccccc3Br)CC2)C1", "score": -0.9601371884346008, "best_so_far": -0.0064347474835813046}
+{"call": 12369, "smiles": "C[NH+]1CCN(C(=O)N2CCN(Cc3ccccc3Cl)CC2)CC1", "score": -1.059548020362854, "best_so_far": -0.0064347474835813046}
+{"call": 12370, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.015932559967041, "best_so_far": -0.0064347474835813046}
+{"call": 12371, "smiles": "Cc1nc(C)c(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)s1", "score": -0.6519904732704163, "best_so_far": -0.0064347474835813046}
+{"call": 12372, "smiles": "Cc1nc(C)c(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)s1", "score": -0.6012821197509766, "best_so_far": -0.0064347474835813046}
+{"call": 12373, "smiles": "Cc1nc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)c(C)o1", "score": -0.8882579803466797, "best_so_far": -0.0064347474835813046}
+{"call": 12374, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1", "score": -1.0154974460601807, "best_so_far": -0.0064347474835813046}
+{"call": 12375, "smiles": "O=C(c1cccnc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9709805846214294, "best_so_far": -0.0064347474835813046}
+{"call": 12376, "smiles": "[NH3+]c1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0094678401947021, "best_so_far": -0.0064347474835813046}
+{"call": 12377, "smiles": "O=C([C@H]1OCCc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8864309787750244, "best_so_far": -0.0064347474835813046}
+{"call": 12378, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cc(O)ccc1F", "score": -1.07499098777771, "best_so_far": -0.0064347474835813046}
+{"call": 12379, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.974730908870697, "best_so_far": -0.0064347474835813046}
+{"call": 12380, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.1069101095199585, "best_so_far": -0.0064347474835813046}
+{"call": 12381, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9076430201530457, "best_so_far": -0.0064347474835813046}
+{"call": 12382, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.977580726146698, "best_so_far": -0.0064347474835813046}
+{"call": 12383, "smiles": "O=C(Nc1ccccc1O)N1CCOCC1c1ccc(F)cc1", "score": -1.1738518476486206, "best_so_far": -0.0064347474835813046}
+{"call": 12384, "smiles": "Cn1ccc(NC(=O)c2csc(-c3ccc(F)cc3)n2)n1", "score": -0.8996837735176086, "best_so_far": -0.0064347474835813046}
+{"call": 12385, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0793583393096924, "best_so_far": -0.0064347474835813046}
+{"call": 12386, "smiles": "O=C(NC[C@H](O)Cc1cccc(F)c1)c1ccc(F)cc1", "score": -1.373300313949585, "best_so_far": -0.0064347474835813046}
+{"call": 12387, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)n1", "score": -0.9715300798416138, "best_so_far": -0.0064347474835813046}
+{"call": 12388, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2cccc(F)c2)s1", "score": -0.9487977623939514, "best_so_far": -0.0064347474835813046}
+{"call": 12389, "smiles": "Cc1cc(C(=O)Nc2scnc2-c2cccc(Cl)c2)n[nH]1", "score": -0.7750401496887207, "best_so_far": -0.0064347474835813046}
+{"call": 12390, "smiles": "C[NH+]1CCC(C(=O)N2CCN(Cc3ccccc3F)CC2)CC1", "score": -1.019992709159851, "best_so_far": -0.0064347474835813046}
+{"call": 12391, "smiles": "Cc1cc(C(=O)N2CCN(Cc3ccccc3C)CC2)c(C)o1", "score": -1.0139740705490112, "best_so_far": -0.0064347474835813046}
+{"call": 12392, "smiles": "Cc1ccccc1C(=O)N1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.1862809658050537, "best_so_far": -0.0064347474835813046}
+{"call": 12393, "smiles": "Cc1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)c(C)o1", "score": -1.0500593185424805, "best_so_far": -0.0064347474835813046}
+{"call": 12394, "smiles": "Cc1cccc([C@H]2CCC[C@H]2C(=O)Nc2nnc(C)s2)c1", "score": -0.8202411532402039, "best_so_far": -0.0064347474835813046}
+{"call": 12395, "smiles": "O=C(N[C@H]1CCO[C@H](c2cccc(Br)c2)C1)c1ccccc1F", "score": -1.096349835395813, "best_so_far": -0.0064347474835813046}
+{"call": 12396, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2cccc(Cl)c2)CC1", "score": -1.1053816080093384, "best_so_far": -0.0064347474835813046}
+{"call": 12397, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3cccc(Cl)c3)cs2)n1", "score": -0.9120590090751648, "best_so_far": -0.0064347474835813046}
+{"call": 12398, "smiles": "Cc1nc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)c(C)o1", "score": -0.8684581518173218, "best_so_far": -0.0064347474835813046}
+{"call": 12399, "smiles": "Cc1nc(C)c(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)s1", "score": -0.5469348430633545, "best_so_far": -0.0064347474835813046}
+{"call": 12400, "smiles": "Cc1nc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)c(C)o1", "score": -0.7904961705207825, "best_so_far": -0.0064347474835813046}
+{"call": 12401, "smiles": "Cc1nc(C)c(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)s1", "score": -0.6115440130233765, "best_so_far": -0.0064347474835813046}
+{"call": 12402, "smiles": "Cc1nc(C)c(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)s1", "score": -0.5313146710395813, "best_so_far": -0.0064347474835813046}
+{"call": 12403, "smiles": "Cc1cc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)c(C)o1", "score": -0.9030243754386902, "best_so_far": -0.0064347474835813046}
+{"call": 12404, "smiles": "Cc1nn(C)cc1C(=O)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.7600619792938232, "best_so_far": -0.0064347474835813046}
+{"call": 12405, "smiles": "Cc1nc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)c(C)s1", "score": -0.6184273958206177, "best_so_far": -0.0064347474835813046}
+{"call": 12406, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Br)c2)n[nH]1", "score": -0.878692090511322, "best_so_far": -0.0064347474835813046}
+{"call": 12407, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3cccc(Br)c3)s2)no1", "score": -0.7630168199539185, "best_so_far": -0.0064347474835813046}
+{"call": 12408, "smiles": "Cc1cccc(-n2nccc2NC(=O)c2cc(C)no2)c1", "score": -1.1665945053100586, "best_so_far": -0.0064347474835813046}
+{"call": 12409, "smiles": "Cc1nnc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)s1", "score": -0.7019374966621399, "best_so_far": -0.0064347474835813046}
+{"call": 12410, "smiles": "Cn1cc(NC(=O)[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)cn1", "score": -1.0821501016616821, "best_so_far": -0.0064347474835813046}
+{"call": 12411, "smiles": "Cc1cc(NC(=O)[C@@H]2CCCN2c2cccc(Cl)c2)no1", "score": -1.0550305843353271, "best_so_far": -0.0064347474835813046}
+{"call": 12412, "smiles": "Cc1cccc([C@H]2CCC[C@H]2C(=O)Nc2cnn(C)c2)c1", "score": -1.2510015964508057, "best_so_far": -0.0064347474835813046}
+{"call": 12413, "smiles": "Cn1cc(NC(=O)[C@@H]2CCC[C@@H]2c2cccc(Br)c2)cn1", "score": -1.0631883144378662, "best_so_far": -0.0064347474835813046}
+{"call": 12414, "smiles": "O=C([C@H]1CCCc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.7067338824272156, "best_so_far": -0.0064347474835813046}
+{"call": 12415, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8705376386642456, "best_so_far": -0.0064347474835813046}
+{"call": 12416, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCc4ccccc43)CC2)cc1", "score": -0.8349183201789856, "best_so_far": -0.0064347474835813046}
+{"call": 12417, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8815315961837769, "best_so_far": -0.0064347474835813046}
+{"call": 12418, "smiles": "Cc1nc(C)c(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)s1", "score": -0.624240517616272, "best_so_far": -0.0064347474835813046}
+{"call": 12419, "smiles": "Cc1nc(C(=O)N2CCN(Cc3ccccc3F)CC2)c(C)s1", "score": -0.5788816809654236, "best_so_far": -0.0064347474835813046}
+{"call": 12420, "smiles": "Cc1nc(C)c(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)s1", "score": -0.7070202231407166, "best_so_far": -0.0064347474835813046}
+{"call": 12421, "smiles": "Cc1nc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)c(C)o1", "score": -0.8594775199890137, "best_so_far": -0.0064347474835813046}
+{"call": 12422, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(F)cc2)no1", "score": -1.2052221298217773, "best_so_far": -0.0064347474835813046}
+{"call": 12423, "smiles": "Cc1csc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)c1", "score": -1.0421916246414185, "best_so_far": -0.0064347474835813046}
+{"call": 12424, "smiles": "O=CNc1ccnn1-c1ccc(Cl)cc1", "score": -1.6401115655899048, "best_so_far": -0.0064347474835813046}
+{"call": 12425, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0502190589904785, "best_so_far": -0.0064347474835813046}
+{"call": 12426, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "score": -0.8328322172164917, "best_so_far": -0.0064347474835813046}
+{"call": 12427, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.1559232473373413, "best_so_far": -0.0064347474835813046}
+{"call": 12428, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9747195839881897, "best_so_far": -0.0064347474835813046}
+{"call": 12429, "smiles": "Cc1ccc(N)cc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.0585901737213135, "best_so_far": -0.0064347474835813046}
+{"call": 12430, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8795295357704163, "best_so_far": -0.0064347474835813046}
+{"call": 12431, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Br)cc3)ccc2s1", "score": -0.7654906511306763, "best_so_far": -0.0064347474835813046}
+{"call": 12432, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3csc(C)n3)s2)cc1", "score": -0.6980626583099365, "best_so_far": -0.0064347474835813046}
+{"call": 12433, "smiles": "Fc1ccc(-c2ccc(NCc3cccc(Cl)c3)nc2)cc1", "score": -1.0489407777786255, "best_so_far": -0.0064347474835813046}
+{"call": 12434, "smiles": "Cc1cc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)no1", "score": -1.271141767501831, "best_so_far": -0.0064347474835813046}
+{"call": 12435, "smiles": "Cc1ccc(NCc2ccc(-c3ccccc3)cc2)nc1C", "score": -1.142638087272644, "best_so_far": -0.0064347474835813046}
+{"call": 12436, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "score": -1.1765766143798828, "best_so_far": -0.0064347474835813046}
+{"call": 12437, "smiles": "Nc1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1", "score": -1.2330044507980347, "best_so_far": -0.0064347474835813046}
+{"call": 12438, "smiles": "Nc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0901795625686646, "best_so_far": -0.0064347474835813046}
+{"call": 12439, "smiles": "Cc1cc(O)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.160163164138794, "best_so_far": -0.0064347474835813046}
+{"call": 12440, "smiles": "N#Cc1cccc(C(=O)Nc2ccccc2-c2cccs2)c1", "score": -1.2094261646270752, "best_so_far": -0.0064347474835813046}
+{"call": 12441, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9382202625274658, "best_so_far": -0.0064347474835813046}
+{"call": 12442, "smiles": "CC(C)C[NH+]1CC[C@H](NC(=O)c2ccc(F)cc2)C[C@@H]1C", "score": -1.1481778621673584, "best_so_far": -0.0064347474835813046}
+{"call": 12443, "smiles": "CCCCN=C(O)[C@H]1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1", "score": -1.1069698333740234, "best_so_far": -0.0064347474835813046}
+{"call": 12444, "smiles": "c1ccc(-c2nc(CN3CC[NH+](C4CCCCC4)CC3)no2)cc1", "score": -1.160521388053894, "best_so_far": -0.0064347474835813046}
+{"call": 12445, "smiles": "Cc1nc([C@@H]2CCC[C@H]2NC(=O)c2cccc(F)c2)n[nH]1", "score": -0.8288076519966125, "best_so_far": -0.0064347474835813046}
+{"call": 12446, "smiles": "CC(C)(C)[C@H]1CN(C(=O)Nc2ccc(Cl)cc2F)CCO1", "score": -0.89056795835495, "best_so_far": -0.0064347474835813046}
+{"call": 12447, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cn1", "score": -1.2922109365463257, "best_so_far": -0.0064347474835813046}
+{"call": 12448, "smiles": "CC(=O)N1CCN(C(=O)c2csnc2-c2ccccc2)CC1", "score": -1.065035104751587, "best_so_far": -0.0064347474835813046}
+{"call": 12449, "smiles": "Fc1ccc(C[NH2+][C@@H]2CCO[C@@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.3510723114013672, "best_so_far": -0.0064347474835813046}
+{"call": 12450, "smiles": "CN1CCN(c2ccc(CNc3ccc(F)cc3)cc2)CC1", "score": -1.2721734046936035, "best_so_far": -0.0064347474835813046}
+{"call": 12451, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9362833499908447, "best_so_far": -0.0064347474835813046}
+{"call": 12452, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2F)C1)c1ccc(O)cc1", "score": -1.298956036567688, "best_so_far": -0.0064347474835813046}
+{"call": 12453, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1565513610839844, "best_so_far": -0.0064347474835813046}
+{"call": 12454, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.4387449026107788, "best_so_far": -0.0064347474835813046}
+{"call": 12455, "smiles": "Cc1nc2cc(CC(=O)NCc3ccccc3)ccc2[nH]1", "score": -1.4030451774597168, "best_so_far": -0.0064347474835813046}
+{"call": 12456, "smiles": "O=C(O)c1cccc(COCc2ccccc2)c1", "score": -1.6902278661727905, "best_so_far": -0.0064347474835813046}
+{"call": 12457, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9982277750968933, "best_so_far": -0.0064347474835813046}
+{"call": 12458, "smiles": "CC(C)Cc1ccc(NC(=O)c2ccc(I)c(O)n2)cc1", "score": -0.8657702803611755, "best_so_far": -0.0064347474835813046}
+{"call": 12459, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9689052104949951, "best_so_far": -0.0064347474835813046}
+{"call": 12460, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1", "score": -0.8949363231658936, "best_so_far": -0.0064347474835813046}
+{"call": 12461, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1636141538619995, "best_so_far": -0.0064347474835813046}
+{"call": 12462, "smiles": "C[C@H]1CCC[C@H](NC(=O)c2ccc(N3CCCC3=O)cc2)C1", "score": -1.2591826915740967, "best_so_far": -0.0064347474835813046}
+{"call": 12463, "smiles": "Cc1cc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)no1", "score": -1.0560747385025024, "best_so_far": -0.0064347474835813046}
+{"call": 12464, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.4739094972610474, "best_so_far": -0.0064347474835813046}
+{"call": 12465, "smiles": "CC1(C)CC[C@H]1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.9857158064842224, "best_so_far": -0.0064347474835813046}
+{"call": 12466, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1cccc(O)c1", "score": -1.0742865800857544, "best_so_far": -0.0064347474835813046}
+{"call": 12467, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3nccs3)cc2)cc1", "score": -1.181404709815979, "best_so_far": -0.0064347474835813046}
+{"call": 12468, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.1748738288879395, "best_so_far": -0.0064347474835813046}
+{"call": 12469, "smiles": "C[NH+]1CCC(NC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)CC1", "score": -1.162063717842102, "best_so_far": -0.0064347474835813046}
+{"call": 12470, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(CO)CC1", "score": -1.079133152961731, "best_so_far": -0.0064347474835813046}
+{"call": 12471, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Br)cc2)o1", "score": -1.3435739278793335, "best_so_far": -0.0064347474835813046}
+{"call": 12472, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9326651692390442, "best_so_far": -0.0064347474835813046}
+{"call": 12473, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCC(CO)CC3)cc2)cc1", "score": -1.1522990465164185, "best_so_far": -0.0064347474835813046}
+{"call": 12474, "smiles": "Cc1ccc(NC(=O)c2ccc(C(=O)O)cc2)cc1F", "score": -1.2118782997131348, "best_so_far": -0.0064347474835813046}
+{"call": 12475, "smiles": "CCOc1ccc(C(=O)N[C@H]2CC[C@@H]([NH3+])C2)cc1", "score": -1.6153146028518677, "best_so_far": -0.0064347474835813046}
+{"call": 12476, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)nc1", "score": -0.9633738398551941, "best_so_far": -0.0064347474835813046}
+{"call": 12477, "smiles": "CC(=O)NCc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1", "score": -0.9935666918754578, "best_so_far": -0.0064347474835813046}
+{"call": 12478, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.2096854448318481, "best_so_far": -0.0064347474835813046}
+{"call": 12479, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.979210376739502, "best_so_far": -0.0064347474835813046}
+{"call": 12480, "smiles": "O=C(N[C@H]1CCO[C@H]1c1ccc(F)cc1)N1CC[C@@H](F)C1", "score": -1.1120710372924805, "best_so_far": -0.0064347474835813046}
+{"call": 12481, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)cc1", "score": -1.017608404159546, "best_so_far": -0.0064347474835813046}
+{"call": 12482, "smiles": "O=C(NC1CCCCCC1)N1CCC(c2ccc(O)cc2)CC1", "score": -1.2927318811416626, "best_so_far": -0.0064347474835813046}
+{"call": 12483, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC[C@H](O)Cc2ccc(Br)cc2)C1", "score": -1.3243862390518188, "best_so_far": -0.0064347474835813046}
+{"call": 12484, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(Cl)cn1", "score": -0.8367266654968262, "best_so_far": -0.0064347474835813046}
+{"call": 12485, "smiles": "C[C@@H]1C[C@@H](NC(=O)NCc2ccccc2)CCO1", "score": -1.6931997537612915, "best_so_far": -0.0064347474835813046}
+{"call": 12486, "smiles": "COc1ccc(C(=O)N2CCCC(c3nc(C)no3)CC2)cc1", "score": -1.0192416906356812, "best_so_far": -0.0064347474835813046}
+{"call": 12487, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCCN(c2ccc(F)cc2)CC1", "score": -0.8305976390838623, "best_so_far": -0.0064347474835813046}
+{"call": 12488, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.6435915231704712, "best_so_far": -0.0064347474835813046}
+{"call": 12489, "smiles": "Cc1ccc(C(=O)N2CCC[NH+](Cc3ccccc3)CC2)cc1", "score": -1.5121843814849854, "best_so_far": -0.0064347474835813046}
+{"call": 12490, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1914441585540771, "best_so_far": -0.0064347474835813046}
+{"call": 12491, "smiles": "Oc1cc(SCc2ccccc2)nc(-c2ccc(Cl)cc2)n1", "score": -0.9497562646865845, "best_so_far": -0.0064347474835813046}
+{"call": 12492, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.9412574172019958, "best_so_far": -0.0064347474835813046}
+{"call": 12493, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)on1", "score": -1.12645423412323, "best_so_far": -0.0064347474835813046}
+{"call": 12494, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6547883152961731, "best_so_far": -0.0064347474835813046}
+{"call": 12495, "smiles": "O=C(c1ccc(O)cc1)N1CCCN(Cc2ccccc2)CC1", "score": -1.4652657508850098, "best_so_far": -0.0064347474835813046}
+{"call": 12496, "smiles": "O=C(c1ccc(Br)cc1)N1CCCN(Cc2ccccc2)CC1", "score": -1.2301121950149536, "best_so_far": -0.0064347474835813046}
+{"call": 12497, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccccc3)CC2)s1", "score": -1.05692458152771, "best_so_far": -0.0064347474835813046}
+{"call": 12498, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc4nc(C)sc4c3)CC2)cc1", "score": -0.4803999662399292, "best_so_far": -0.0064347474835813046}
+{"call": 12499, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.212527871131897, "best_so_far": -0.0064347474835813046}
+{"call": 12500, "smiles": "O=C(c1ccccc1)N1CCC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.2716856002807617, "best_so_far": -0.0064347474835813046}
+{"call": 12501, "smiles": "O=C(c1ccc(F)cc1)N1CCC[NH+](Cc2ccccc2)CC1", "score": -1.4935612678527832, "best_so_far": -0.0064347474835813046}
+{"call": 12502, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1782894134521484, "best_so_far": -0.0064347474835813046}
+{"call": 12503, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)N1CCCOCC1", "score": -1.201314091682434, "best_so_far": -0.0064347474835813046}
+{"call": 12504, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(F)cn1", "score": -0.9283573627471924, "best_so_far": -0.0064347474835813046}
+{"call": 12505, "smiles": "O=C(Nc1ccc(Cl)cc1)C1CC(c2ccc(Cl)cc2)C1", "score": -0.9753657579421997, "best_so_far": -0.0064347474835813046}
+{"call": 12506, "smiles": "Cc1coc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)c1", "score": -1.2752587795257568, "best_so_far": -0.0064347474835813046}
+{"call": 12507, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.167953610420227, "best_so_far": -0.0064347474835813046}
+{"call": 12508, "smiles": "O=C1OCCN1c1ccc(F)cc1", "score": -1.7589597702026367, "best_so_far": -0.0064347474835813046}
+{"call": 12509, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9958459138870239, "best_so_far": -0.0064347474835813046}
+{"call": 12510, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9764893054962158, "best_so_far": -0.0064347474835813046}
+{"call": 12511, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1377609968185425, "best_so_far": -0.0064347474835813046}
+{"call": 12512, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8961332440376282, "best_so_far": -0.0064347474835813046}
+{"call": 12513, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0436664819717407, "best_so_far": -0.0064347474835813046}
+{"call": 12514, "smiles": "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(O)cc1", "score": -1.4940096139907837, "best_so_far": -0.0064347474835813046}
+{"call": 12515, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4389234781265259, "best_so_far": -0.0064347474835813046}
+{"call": 12516, "smiles": "Fc1ccc(N2CCC(COc3ccc(Cl)cc3)CC2)cc1", "score": -1.1804929971694946, "best_so_far": -0.0064347474835813046}
+{"call": 12517, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(N)cc3)CC2)cc1", "score": -1.431693434715271, "best_so_far": -0.0064347474835813046}
+{"call": 12518, "smiles": "CC1(O)CN(C(=O)c2ccc(Nc3ccccc3)cc2)C1", "score": -1.5526423454284668, "best_so_far": -0.0064347474835813046}
+{"call": 12519, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.2745627164840698, "best_so_far": -0.0064347474835813046}
+{"call": 12520, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(O)cc1O", "score": -1.2458778619766235, "best_so_far": -0.0064347474835813046}
+{"call": 12521, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -0.9804286956787109, "best_so_far": -0.0064347474835813046}
+{"call": 12522, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1", "score": -1.352508306503296, "best_so_far": -0.0064347474835813046}
+{"call": 12523, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0598992109298706, "best_so_far": -0.0064347474835813046}
+{"call": 12524, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599846601486206, "best_so_far": -0.0064347474835813046}
+{"call": 12525, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)nc1", "score": -1.0663337707519531, "best_so_far": -0.0064347474835813046}
+{"call": 12526, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2[nH]1", "score": -0.5118712782859802, "best_so_far": -0.0064347474835813046}
+{"call": 12527, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc4nc(C)oc4c3)CC2)cc1", "score": -0.7221398949623108, "best_so_far": -0.0064347474835813046}
+{"call": 12528, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2[nH]1", "score": -0.5134799480438232, "best_so_far": -0.0064347474835813046}
+{"call": 12529, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2[nH]1", "score": -0.5064770579338074, "best_so_far": -0.0064347474835813046}
+{"call": 12530, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.633381187915802, "best_so_far": -0.0064347474835813046}
+{"call": 12531, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.7177399396896362, "best_so_far": -0.0064347474835813046}
+{"call": 12532, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6410272121429443, "best_so_far": -0.0064347474835813046}
+{"call": 12533, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2s1", "score": -0.41663721203804016, "best_so_far": -0.0064347474835813046}
+{"call": 12534, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9681983590126038, "best_so_far": -0.0064347474835813046}
+{"call": 12535, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9898568391799927, "best_so_far": -0.0064347474835813046}
+{"call": 12536, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.2214124202728271, "best_so_far": -0.0064347474835813046}
+{"call": 12537, "smiles": "O=C(NC1CCN(c2ccc(O)cc2)CC1)c1ccccc1Cl", "score": -1.0016098022460938, "best_so_far": -0.0064347474835813046}
+{"call": 12538, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)nn1", "score": -0.9462554454803467, "best_so_far": -0.0064347474835813046}
+{"call": 12539, "smiles": "C[C@H]1C[C@@H](C(=O)NC2CC(c3ccc(F)cc3)C2)CCO1", "score": -1.237727165222168, "best_so_far": -0.0064347474835813046}
+{"call": 12540, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(O)cc1", "score": -1.2544336318969727, "best_so_far": -0.0064347474835813046}
+{"call": 12541, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1cccc(Cl)c1", "score": -0.9670713543891907, "best_so_far": -0.0064347474835813046}
+{"call": 12542, "smiles": "Cc1ccccc1C(=O)Nc1cncc(-c2ccc(F)cc2)n1", "score": -0.9045542478561401, "best_so_far": -0.0064347474835813046}
+{"call": 12543, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.075161337852478, "best_so_far": -0.0064347474835813046}
+{"call": 12544, "smiles": "[NH3+]c1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0729060173034668, "best_so_far": -0.0064347474835813046}
+{"call": 12545, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8441510200500488, "best_so_far": -0.0064347474835813046}
+{"call": 12546, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(Br)cc1", "score": -0.8950538039207458, "best_so_far": -0.0064347474835813046}
+{"call": 12547, "smiles": "Nc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cc1", "score": -1.1283855438232422, "best_so_far": -0.0064347474835813046}
+{"call": 12548, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(O)cn1", "score": -1.1135072708129883, "best_so_far": -0.0064347474835813046}
+{"call": 12549, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(I)cc1", "score": -0.9749448895454407, "best_so_far": -0.0064347474835813046}
+{"call": 12550, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9987066984176636, "best_so_far": -0.0064347474835813046}
+{"call": 12551, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -0.9037387371063232, "best_so_far": -0.0064347474835813046}
+{"call": 12552, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0258524417877197, "best_so_far": -0.0064347474835813046}
+{"call": 12553, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0750205516815186, "best_so_far": -0.0064347474835813046}
+{"call": 12554, "smiles": "O=C(Nc1ccc(O)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -1.0549174547195435, "best_so_far": -0.0064347474835813046}
+{"call": 12555, "smiles": "O=C(N[C@@H]1CCCNC1=O)c1ccc(-c2ccccc2)cc1", "score": -1.2954564094543457, "best_so_far": -0.0064347474835813046}
+{"call": 12556, "smiles": "Nc1ccc(F)cc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.156195878982544, "best_so_far": -0.0064347474835813046}
+{"call": 12557, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.275962471961975, "best_so_far": -0.0064347474835813046}
+{"call": 12558, "smiles": "CC(C)(O)CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -1.400995135307312, "best_so_far": -0.0064347474835813046}
+{"call": 12559, "smiles": "O=C(Nc1ccnn1-c1ccc(Cl)cc1Cl)c1ccccc1F", "score": -0.5682436227798462, "best_so_far": -0.0064347474835813046}
+{"call": 12560, "smiles": "COc1ccc(CNc2cccc(S(N)(=O)=O)c2)cc1", "score": -1.5507822036743164, "best_so_far": -0.0064347474835813046}
+{"call": 12561, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4328663349151611, "best_so_far": -0.0064347474835813046}
+{"call": 12562, "smiles": "CC(C)[NH+]1CCN(C(=O)[C@H]2CCCN(c3ccccc3)C2)CC1", "score": -1.0693199634552002, "best_so_far": -0.0064347474835813046}
+{"call": 12563, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.257375717163086, "best_so_far": -0.0064347474835813046}
+{"call": 12564, "smiles": "O=C(COc1ccc(F)cc1)Nc1ccc2[nH]ccc2c1", "score": -1.4073121547698975, "best_so_far": -0.0064347474835813046}
+{"call": 12565, "smiles": "O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ncccc1Cl", "score": -1.0300483703613281, "best_so_far": -0.0064347474835813046}
+{"call": 12566, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(O)cc2)cc1", "score": -1.1009613275527954, "best_so_far": -0.0064347474835813046}
+{"call": 12567, "smiles": "O=C(NC1CCCC1)C(=O)N1CCC(c2ccccc2)CC1", "score": -1.373095989227295, "best_so_far": -0.0064347474835813046}
+{"call": 12568, "smiles": "O=C(CN1CCCC1=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.5025606155395508, "best_so_far": -0.0064347474835813046}
+{"call": 12569, "smiles": "c1ccc(-c2cc(CN3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.3621039390563965, "best_so_far": -0.0064347474835813046}
+{"call": 12570, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3646823167800903, "best_so_far": -0.0064347474835813046}
+{"call": 12571, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1nc2ccccc2s1", "score": -0.9588545560836792, "best_so_far": -0.0064347474835813046}
+{"call": 12572, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9522518515586853, "best_so_far": -0.0064347474835813046}
+{"call": 12573, "smiles": "Cc1ccc(CN2CC[NH+](C)CC2)cc1", "score": -1.73358952999115, "best_so_far": -0.0064347474835813046}
+{"call": 12574, "smiles": "O=C(N[C@H]1CC12CCCCCC2)N1CCC[C@H](c2nn[n-]n2)C1", "score": -0.9427658319473267, "best_so_far": -0.0064347474835813046}
+{"call": 12575, "smiles": "Cc1ccc2ccc(C(=O)N3CCC(c4ccc(O)cc4)CC3)nc2c1", "score": -0.7164212465286255, "best_so_far": -0.0064347474835813046}
+{"call": 12576, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3)CC2)c(C)c1", "score": -1.1151684522628784, "best_so_far": -0.0064347474835813046}
+{"call": 12577, "smiles": "[NH3+]Cc1ccccc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9652954339981079, "best_so_far": -0.0064347474835813046}
+{"call": 12578, "smiles": "CN1CC[NH+](C[C@H]2CCC[NH+](Cc3ccc(Cl)cc3)C2)CC1", "score": -1.3498207330703735, "best_so_far": -0.0064347474835813046}
+{"call": 12579, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2868000268936157, "best_so_far": -0.0064347474835813046}
+{"call": 12580, "smiles": "Cc1cccc([C@@H]2CCCCN2C(=O)Nc2ccc(Cl)cc2)c1", "score": -0.9658048748970032, "best_so_far": -0.0064347474835813046}
+{"call": 12581, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(F)cc2)C1", "score": -1.3374499082565308, "best_so_far": -0.0064347474835813046}
+{"call": 12582, "smiles": "O=C(c1ccc(Cl)c2nccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.1970362514257431, "best_so_far": -0.0064347474835813046}
+{"call": 12583, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.095031976699829, "best_so_far": -0.0064347474835813046}
+{"call": 12584, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3O)cc2)cc1", "score": -1.1898350715637207, "best_so_far": -0.0064347474835813046}
+{"call": 12585, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cccc(F)c1F", "score": -1.0060769319534302, "best_so_far": -0.0064347474835813046}
+{"call": 12586, "smiles": "CC(C)(C)[C@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1", "score": -0.7015465497970581, "best_so_far": -0.0064347474835813046}
+{"call": 12587, "smiles": "CC(C)NC(=O)N[C@@H](C)C(=O)c1ccccc1", "score": -1.6414028406143188, "best_so_far": -0.0064347474835813046}
+{"call": 12588, "smiles": "CCN1CCN(Cc2ccc(OC(C)C)cc2)CC1", "score": -1.6107048988342285, "best_so_far": -0.0064347474835813046}
+{"call": 12589, "smiles": "Cc1ccc(CNC(=O)N2CCC3(CCOCC3)C2)cc1", "score": -1.5685832500457764, "best_so_far": -0.0064347474835813046}
+{"call": 12590, "smiles": "CCC1CCN(C(=O)C2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9396196603775024, "best_so_far": -0.0064347474835813046}
+{"call": 12591, "smiles": "O=C(COc1ccccc1F)N1CCC(c2ccccc2)CC1", "score": -1.288936734199524, "best_so_far": -0.0064347474835813046}
+{"call": 12592, "smiles": "CC(C)C1CCN(C(=O)[C@H]2CCO[C@H](c3ccccc3)C2)CC1", "score": -1.2730616331100464, "best_so_far": -0.0064347474835813046}
+{"call": 12593, "smiles": "O=C(c1ccccc1O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.1820279359817505, "best_so_far": -0.0064347474835813046}
+{"call": 12594, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.073128342628479, "best_so_far": -0.0064347474835813046}
+{"call": 12595, "smiles": "O=C(Nc1ccc(I)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.8535235524177551, "best_so_far": -0.0064347474835813046}
+{"call": 12596, "smiles": "O=C(NC1CCSCC1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.7692648768424988, "best_so_far": -0.0064347474835813046}
+{"call": 12597, "smiles": "O=C(c1ccc(F)cc1Br)N1CC[NH+](Cc2ccccn2)CC1", "score": -0.8285450339317322, "best_so_far": -0.0064347474835813046}
+{"call": 12598, "smiles": "Cc1ccc(NC(=O)C2(c3ccccc3)CCCCC2)c(N)c1", "score": -1.3594293594360352, "best_so_far": -0.0064347474835813046}
+{"call": 12599, "smiles": "CC1CCCN(C(=O)NCC(=O)c2ccc(Br)cc2)C1", "score": -1.1756707429885864, "best_so_far": -0.0064347474835813046}
+{"call": 12600, "smiles": "O=C(Nc1cccc2cn[nH]c12)C1(c2ccccc2)CCCC1", "score": -1.1758524179458618, "best_so_far": -0.0064347474835813046}
+{"call": 12601, "smiles": "CC(C)(C)C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "score": -0.6336369514465332, "best_so_far": -0.0064347474835813046}
+{"call": 12602, "smiles": "CC(=O)NC1CCN(C(=O)Cc2ccc(Br)cc2)CC1", "score": -1.4189103841781616, "best_so_far": -0.0064347474835813046}
+{"call": 12603, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7417452931404114, "best_so_far": -0.0064347474835813046}
+{"call": 12604, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3O)CC2)cn1", "score": -1.1446137428283691, "best_so_far": -0.0064347474835813046}
+{"call": 12605, "smiles": "COc1ccc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.1138468980789185, "best_so_far": -0.0064347474835813046}
+{"call": 12606, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9685995578765869, "best_so_far": -0.0064347474835813046}
+{"call": 12607, "smiles": "O=C(Nc1ccc(Cl)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -0.8869842886924744, "best_so_far": -0.0064347474835813046}
+{"call": 12608, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Br)c1", "score": -0.9542062878608704, "best_so_far": -0.0064347474835813046}
+{"call": 12609, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)C2)c(C)c1", "score": -1.1156002283096313, "best_so_far": -0.0064347474835813046}
+{"call": 12610, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccccc1", "score": -1.4247394800186157, "best_so_far": -0.0064347474835813046}
+{"call": 12611, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.27430260181427, "best_so_far": -0.0064347474835813046}
+{"call": 12612, "smiles": "Cc1ccc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)[nH]1", "score": -1.0310271978378296, "best_so_far": -0.0064347474835813046}
+{"call": 12613, "smiles": "Cc1ccccc1C(=O)NS(=O)(=O)c1cc(F)cc2ccccc12", "score": -0.8583138585090637, "best_so_far": -0.0064347474835813046}
+{"call": 12614, "smiles": "Cc1cc(C)cc(CC(=O)NCc2nnc(C)s2)c1", "score": -1.0137511491775513, "best_so_far": -0.0064347474835813046}
+{"call": 12615, "smiles": "O=C(Nc1ccc(Br)cc1)C(=O)Nc1cccc(F)c1", "score": -1.3058924674987793, "best_so_far": -0.0064347474835813046}
+{"call": 12616, "smiles": "Cc1nc(CNC(=O)Cc2ccc(Br)c(Cl)c2)cs1", "score": -0.9328758120536804, "best_so_far": -0.0064347474835813046}
+{"call": 12617, "smiles": "O=C(Nc1ccc2c(c1)CCC2)C(=O)Nc1ccccc1Cl", "score": -1.0142217874526978, "best_so_far": -0.0064347474835813046}
+{"call": 12618, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.781356692314148, "best_so_far": -0.0064347474835813046}
+{"call": 12619, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cc[nH]c3)CC2)cc1", "score": -1.20699942111969, "best_so_far": -0.0064347474835813046}
+{"call": 12620, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1324279308319092, "best_so_far": -0.0064347474835813046}
+{"call": 12621, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8343410491943359, "best_so_far": -0.0064347474835813046}
+{"call": 12622, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2F)CC1", "score": -0.726337730884552, "best_so_far": -0.0064347474835813046}
+{"call": 12623, "smiles": "CC(C)(C)[C@H]1C[C@H](NC(=O)c2ccc(F)cc2O)CCO1", "score": -1.0634880065917969, "best_so_far": -0.0064347474835813046}
+{"call": 12624, "smiles": "CC(C)(C)c1cnccc1C(=O)NC1CC(F)(F)C1", "score": -1.0109081268310547, "best_so_far": -0.0064347474835813046}
+{"call": 12625, "smiles": "CC(C)(C)c1ncsc1C(=O)N[C@@H]1CC[NH+]2CCC[C@H]2C1", "score": -0.8168532252311707, "best_so_far": -0.0064347474835813046}
+{"call": 12626, "smiles": "[NH3+]CC1CCN(C(=O)c2ccc(-c3ccc(F)cc3)nc2)CC1", "score": -0.846794843673706, "best_so_far": -0.0064347474835813046}
+{"call": 12627, "smiles": "CC(C)C1CCN(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.1522092819213867, "best_so_far": -0.0064347474835813046}
+{"call": 12628, "smiles": "CCC1CCN(C(=O)C2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9473036527633667, "best_so_far": -0.0064347474835813046}
+{"call": 12629, "smiles": "CCN1CC[NH+](C2CCN(C(=O)c3ccc(C)cc3)CC2)CC1", "score": -1.0455009937286377, "best_so_far": -0.0064347474835813046}
+{"call": 12630, "smiles": "O=C(Nc1cnccn1)[C@@H]1CCCN(c2ccc(F)cc2F)C1", "score": -0.8691813349723816, "best_so_far": -0.0064347474835813046}
+{"call": 12631, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.8285646438598633, "best_so_far": -0.0064347474835813046}
+{"call": 12632, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.2634782791137695, "best_so_far": -0.0064347474835813046}
+{"call": 12633, "smiles": "O=C(NCc1ccc(Cl)cc1F)N1CCC2(CCCC2)C1", "score": -1.0605403184890747, "best_so_far": -0.0064347474835813046}
+{"call": 12634, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.061830759048462, "best_so_far": -0.0064347474835813046}
+{"call": 12635, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H](C)C(C)(C)C)CC2)cc1", "score": -0.9021826982498169, "best_so_far": -0.0064347474835813046}
+{"call": 12636, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0882740020751953, "best_so_far": -0.0064347474835813046}
+{"call": 12637, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5331180095672607, "best_so_far": -0.0064347474835813046}
+{"call": 12638, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1786327362060547, "best_so_far": -0.0064347474835813046}
+{"call": 12639, "smiles": "O=C(NC1CC[NH2+]CC1)c1ccc(-c2ccc(F)cc2Cl)nc1", "score": -0.6805972456932068, "best_so_far": -0.0064347474835813046}
+{"call": 12640, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2F)C1)c1ccccc1", "score": -1.077715277671814, "best_so_far": -0.0064347474835813046}
+{"call": 12641, "smiles": "O=C(Nc1cccnc1)N1CCN(c2ccc(O)cc2F)CC1", "score": -1.0268357992172241, "best_so_far": -0.0064347474835813046}
+{"call": 12642, "smiles": "O=C(c1ccc2ccc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5976478457450867, "best_so_far": -0.0064347474835813046}
+{"call": 12643, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0880764722824097, "best_so_far": -0.0064347474835813046}
+{"call": 12644, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6526851654052734, "best_so_far": -0.0064347474835813046}
+{"call": 12645, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -0.9226437211036682, "best_so_far": -0.0064347474835813046}
+{"call": 12646, "smiles": "O=C(Nc1ccccc1-c1ccccc1)c1ccc(Br)cc1F", "score": -0.9019622206687927, "best_so_far": -0.0064347474835813046}
+{"call": 12647, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9651769995689392, "best_so_far": -0.0064347474835813046}
+{"call": 12648, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1Cl", "score": -0.9636396765708923, "best_so_far": -0.0064347474835813046}
+{"call": 12649, "smiles": "Cc1cc(Br)ccc1CNC(=O)c1ccc2c(c1)OCO2", "score": -1.00259530544281, "best_so_far": -0.0064347474835813046}
+{"call": 12650, "smiles": "CS(=O)(=O)c1cccc(C(=O)Nc2ccc3ccccc3c2)c1F", "score": -0.8798196911811829, "best_so_far": -0.0064347474835813046}
+{"call": 12651, "smiles": "CC1(C)Cc2cc(C(=O)Nc3cccc4ccccc34)ccc2O1", "score": -0.9685392379760742, "best_so_far": -0.0064347474835813046}
+{"call": 12652, "smiles": "Cc1cc(C(=O)NC[C@@H]2CC[C@H](C)C2)c2ccccc2n1", "score": -1.0170719623565674, "best_so_far": -0.0064347474835813046}
+{"call": 12653, "smiles": "O=C(NCc1c[nH]c2ccccc12)c1ccc(O)c(O)c1", "score": -1.1595165729522705, "best_so_far": -0.0064347474835813046}
+{"call": 12654, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6906498074531555, "best_so_far": -0.0064347474835813046}
+{"call": 12655, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4cccnc34)CC2)cc1", "score": -0.5391240119934082, "best_so_far": -0.0064347474835813046}
+{"call": 12656, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5283575057983398, "best_so_far": -0.0064347474835813046}
+{"call": 12657, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6312133073806763, "best_so_far": -0.0064347474835813046}
+{"call": 12658, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5329542756080627, "best_so_far": -0.0064347474835813046}
+{"call": 12659, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46718835830688477, "best_so_far": -0.0064347474835813046}
+{"call": 12660, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5156821012496948, "best_so_far": -0.0064347474835813046}
+{"call": 12661, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(O)nc4c3)CC2)cc1", "score": -0.5575939416885376, "best_so_far": -0.0064347474835813046}
+{"call": 12662, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.46115294098854065, "best_so_far": -0.0064347474835813046}
+{"call": 12663, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5331182479858398, "best_so_far": -0.0064347474835813046}
+{"call": 12664, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5282799601554871, "best_so_far": -0.0064347474835813046}
+{"call": 12665, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2n1", "score": -0.48925724625587463, "best_so_far": -0.0064347474835813046}
+{"call": 12666, "smiles": "Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3Cl)CC2)cn1", "score": -0.8268705606460571, "best_so_far": -0.0064347474835813046}
+{"call": 12667, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)cc2Cl)cn1", "score": -0.6345505118370056, "best_so_far": -0.0064347474835813046}
+{"call": 12668, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H]2c2ccc(Cl)cc2F)cn1", "score": -0.698403000831604, "best_so_far": -0.0064347474835813046}
+{"call": 12669, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)cc2Cl)cn1", "score": -0.6991473436355591, "best_so_far": -0.0064347474835813046}
+{"call": 12670, "smiles": "Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(F)c1", "score": -1.034129023551941, "best_so_far": -0.0064347474835813046}
+{"call": 12671, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(Br)c1", "score": -0.8719363808631897, "best_so_far": -0.0064347474835813046}
+{"call": 12672, "smiles": "CC(C)(C)[C@H]1CN(C(=O)Nc2ccc(Cl)cc2Br)CCO1", "score": -0.8497921228408813, "best_so_far": -0.0064347474835813046}
+{"call": 12673, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2Cl)CC1", "score": -0.6565026640892029, "best_so_far": -0.0064347474835813046}
+{"call": 12674, "smiles": "CC(C)(C)c1[nH]cnc1C(=O)N[C@@H]1CC[NH+]2CCC[C@@H]2C1", "score": -0.8843005299568176, "best_so_far": -0.0064347474835813046}
+{"call": 12675, "smiles": "CC(C)(C)c1ncsc1C(=O)N[C@@H]1CC[NH+]2CCC[C@@H]2C1", "score": -0.8866573572158813, "best_so_far": -0.0064347474835813046}
+{"call": 12676, "smiles": "Cn1ncc(C(C)(C)C)c1C(=O)N[C@@H]1CC12CCC2", "score": -0.9543627500534058, "best_so_far": -0.0064347474835813046}
+{"call": 12677, "smiles": "CC(C)(C)c1ocnc1C(=O)N[C@@H]1CC[NH+]2CCC[C@@H]2C1", "score": -1.0040571689605713, "best_so_far": -0.0064347474835813046}
+{"call": 12678, "smiles": "O=C(NC1CCN(c2ccc(F)cc2Cl)CC1)c1ccccc1", "score": -0.881222128868103, "best_so_far": -0.0064347474835813046}
+{"call": 12679, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.9385653734207153, "best_so_far": -0.0064347474835813046}
+{"call": 12680, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9650450944900513, "best_so_far": -0.0064347474835813046}
+{"call": 12681, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2F)C1)c1ccccc1", "score": -1.073510766029358, "best_so_far": -0.0064347474835813046}
+{"call": 12682, "smiles": "O=C(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCC(CO)CC1", "score": -1.0218427181243896, "best_so_far": -0.0064347474835813046}
+{"call": 12683, "smiles": "Nc1ccc(-c2ccc(C(=O)N3CCC(C[NH3+])CC3)nc2)cc1", "score": -0.9287337064743042, "best_so_far": -0.0064347474835813046}
+{"call": 12684, "smiles": "CCC1CCN(C(=O)c2ccc(-c3ccc(N)cc3)cn2)CC1", "score": -0.9339101910591125, "best_so_far": -0.0064347474835813046}
+{"call": 12685, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(CO)CC1", "score": -1.0761653184890747, "best_so_far": -0.0064347474835813046}
+{"call": 12686, "smiles": "O=C(Cc1ccccc1)NC1CCN(c2ccccc2Cl)CC1", "score": -1.2072335481643677, "best_so_far": -0.0064347474835813046}
+{"call": 12687, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0981050729751587, "best_so_far": -0.0064347474835813046}
+{"call": 12688, "smiles": "CC(C)[C@H](C(=O)NCc1ccc(F)cc1)[NH+]1CCOCC1", "score": -1.3879234790802002, "best_so_far": -0.0064347474835813046}
+{"call": 12689, "smiles": "Cc1ccc(C)c(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c1", "score": -1.0788841247558594, "best_so_far": -0.0064347474835813046}
+{"call": 12690, "smiles": "C[C@@]1(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)CCC[NH2+]C1", "score": -1.4908864498138428, "best_so_far": -0.0064347474835813046}
+{"call": 12691, "smiles": "C[C@H]1CN(C(=O)c2ccccc2CO)CC[C@H]1c1ccccc1", "score": -1.054750680923462, "best_so_far": -0.0064347474835813046}
+{"call": 12692, "smiles": "Cc1noc(C)c1C(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1", "score": -0.7728408575057983, "best_so_far": -0.0064347474835813046}
+{"call": 12693, "smiles": "COC(=O)c1ccc(C(=O)NC2CCCCC2)cc1", "score": -1.6248301267623901, "best_so_far": -0.0064347474835813046}
+{"call": 12694, "smiles": "O=C(Nc1ccc2cc[nH]c2c1)[C@H]1CCC[NH+]1C1CCOCC1", "score": -1.1282705068588257, "best_so_far": -0.0064347474835813046}
+{"call": 12695, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)ns1", "score": -0.8954731822013855, "best_so_far": -0.0064347474835813046}
+{"call": 12696, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1Cl", "score": -0.9022268652915955, "best_so_far": -0.0064347474835813046}
+{"call": 12697, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1", "score": -1.1145620346069336, "best_so_far": -0.0064347474835813046}
+{"call": 12698, "smiles": "Cc1ncccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9576870203018188, "best_so_far": -0.0064347474835813046}
+{"call": 12699, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9785036444664001, "best_so_far": -0.0064347474835813046}
+{"call": 12700, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)NC1CCN(C(=O)C(C)(C)C)CC1", "score": -0.943062961101532, "best_so_far": -0.0064347474835813046}
+{"call": 12701, "smiles": "O=C(Nc1ccc(-c2ncco2)cc1)c1ccc2sccc2c1", "score": -1.0749257802963257, "best_so_far": -0.0064347474835813046}
+{"call": 12702, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(F)cn1", "score": -0.8778814673423767, "best_so_far": -0.0064347474835813046}
+{"call": 12703, "smiles": "Cc1cc(C)cc(N2CCN(C(=O)c3ccc(O)c(C)c3)CC2)c1", "score": -0.7775710821151733, "best_so_far": -0.0064347474835813046}
+{"call": 12704, "smiles": "C[C@@H]1C[NH+](CCCNC(=O)c2ccc(Cl)cc2)C[C@H](C)O1", "score": -1.3778399229049683, "best_so_far": -0.0064347474835813046}
+{"call": 12705, "smiles": "Fc1ccc(N2CCC(OCc3ccccc3)CC2)cc1Br", "score": -1.2356611490249634, "best_so_far": -0.0064347474835813046}
+{"call": 12706, "smiles": "C[C@@H]1CC(NC(=O)C(C)(C)C)C[C@@H](C)N1c1ccc(Cl)cc1", "score": -0.7812097072601318, "best_so_far": -0.0064347474835813046}
+{"call": 12707, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.3508310317993164, "best_so_far": -0.0064347474835813046}
+{"call": 12708, "smiles": "Nc1ccc(CC(=O)NC2CCC(C(=O)[O-])CC2)cc1", "score": -1.388102412223816, "best_so_far": -0.0064347474835813046}
+{"call": 12709, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(C2CCCCC2)cc1", "score": -1.021253228187561, "best_so_far": -0.0064347474835813046}
+{"call": 12710, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cc(O)ccc1Cl", "score": -1.0032737255096436, "best_so_far": -0.0064347474835813046}
+{"call": 12711, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1037131547927856, "best_so_far": -0.0064347474835813046}
+{"call": 12712, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.44152209162712097, "best_so_far": -0.0064347474835813046}
+{"call": 12713, "smiles": "O=C(NCCc1cccc(Cl)c1)c1ccc2c(c1)CCN2", "score": -1.092559576034546, "best_so_far": -0.0064347474835813046}
+{"call": 12714, "smiles": "O=C(NC1CCCCC1)N1CCC(c2cc(F)ccc2F)CC1", "score": -0.9213235378265381, "best_so_far": -0.0064347474835813046}
+{"call": 12715, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Br)cc1", "score": -1.2152618169784546, "best_so_far": -0.0064347474835813046}
+{"call": 12716, "smiles": "CN1CC[NH+](CCNC(=O)CCc2ccc(F)cc2)CC1", "score": -1.5300289392471313, "best_so_far": -0.0064347474835813046}
+{"call": 12717, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.167952060699463, "best_so_far": -0.0064347474835813046}
+{"call": 12718, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)n[nH]1", "score": -0.9130954742431641, "best_so_far": -0.0064347474835813046}
+{"call": 12719, "smiles": "Cc1cccc(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)c1", "score": -0.8218342065811157, "best_so_far": -0.0064347474835813046}
+{"call": 12720, "smiles": "O=C(c1cccc(F)c1)N1CCNCC1", "score": -1.6722488403320312, "best_so_far": -0.0064347474835813046}
+{"call": 12721, "smiles": "Fc1ccc(N2CCC(CNc3cccc(Cl)c3)CC2)cc1", "score": -1.093313455581665, "best_so_far": -0.0064347474835813046}
+{"call": 12722, "smiles": "C[C@H]1CCCCN(C(=O)Nc2ccc(N3CCOCC3)cc2)C1", "score": -1.3916118144989014, "best_so_far": -0.0064347474835813046}
+{"call": 12723, "smiles": "Cc1cc(C(=O)NCc2nc3ccccc3o2)ccc1O", "score": -1.1450064182281494, "best_so_far": -0.0064347474835813046}
+{"call": 12724, "smiles": "Nc1ccc(CNC(=O)N2CCC3(CCOCC3)C2)cc1", "score": -1.5503822565078735, "best_so_far": -0.0064347474835813046}
+{"call": 12725, "smiles": "CC1(C)C[C@@H](NC(=O)c2ccc(C(=O)[O-])cn2)CCO1", "score": -1.3713970184326172, "best_so_far": -0.0064347474835813046}
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+{"call": 12727, "smiles": "Cc1ccc(C)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1161917448043823, "best_so_far": -0.0064347474835813046}
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+{"call": 12729, "smiles": "Cc1cc(C(=O)NC2CCN(c3ccccc3Cl)CC2)c(C)o1", "score": -0.8369786739349365, "best_so_far": -0.0064347474835813046}
+{"call": 12730, "smiles": "O=C(NC[C@H](O)Cc1ccc(O)cc1)c1ccc(Cl)cc1", "score": -1.4251974821090698, "best_so_far": -0.0064347474835813046}
+{"call": 12731, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3F)cc2)cn1", "score": -1.003814935684204, "best_so_far": -0.0064347474835813046}
+{"call": 12732, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.979407012462616, "best_so_far": -0.0064347474835813046}
+{"call": 12733, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0460631847381592, "best_so_far": -0.0064347474835813046}
+{"call": 12734, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.8347455263137817, "best_so_far": -0.0064347474835813046}
+{"call": 12735, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125213146209717, "best_so_far": -0.0064347474835813046}
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+{"call": 12737, "smiles": "O=C(CS(=O)(=O)Cc1ccc(F)cc1)Nc1cccc(Br)c1", "score": -1.3774538040161133, "best_so_far": -0.0064347474835813046}
+{"call": 12738, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1493009328842163, "best_so_far": -0.0064347474835813046}
+{"call": 12739, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.1456665992736816, "best_so_far": -0.0064347474835813046}
+{"call": 12740, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.0866055488586426, "best_so_far": -0.0064347474835813046}
+{"call": 12741, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.264346718788147, "best_so_far": -0.0064347474835813046}
+{"call": 12742, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1503721475601196, "best_so_far": -0.0064347474835813046}
+{"call": 12743, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.1029294729232788, "best_so_far": -0.0064347474835813046}
+{"call": 12744, "smiles": "O=C(Nc1ccc(-c2ncco2)cc1)c1cccc2[nH]ccc12", "score": -1.0970946550369263, "best_so_far": -0.0064347474835813046}
+{"call": 12745, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2o1", "score": -1.0877214670181274, "best_so_far": -0.0064347474835813046}
+{"call": 12746, "smiles": "C[NH+]1CCC(NC(=O)N2CCC(c3ccc(O)cc3)CC2)CC1", "score": -1.2761629819869995, "best_so_far": -0.0064347474835813046}
+{"call": 12747, "smiles": "Cc1ccc(C(=O)NCc2noc3c2CCCC3)nc1C", "score": -0.7360849380493164, "best_so_far": -0.0064347474835813046}
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+{"call": 12749, "smiles": "CC[NH+]1CCN(C(=O)NCc2cc(Cl)on2)CC1", "score": -1.4901163578033447, "best_so_far": -0.0064347474835813046}
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+{"call": 12757, "smiles": "Cc1ccc(C(=O)NCc2noc3c2CCCC3)cc1Cl", "score": -0.7699984312057495, "best_so_far": -0.0064347474835813046}
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+{"call": 12770, "smiles": "Cc1cc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)no1", "score": -1.0467426776885986, "best_so_far": -0.0064347474835813046}
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+{"call": 12791, "smiles": "Cc1cc(CNC(=O)c2n[nH]c3c2CCCC3)ccc1Cl", "score": -0.6680179238319397, "best_so_far": -0.0064347474835813046}
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+{"call": 12806, "smiles": "O=C(NCc1noc2c1CCCC2)c1ccc(F)c(O)c1", "score": -0.8856420516967773, "best_so_far": -0.0064347474835813046}
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+{"call": 12808, "smiles": "O=C(NCc1noc2c1CCCC2)c1ccc(Cl)c(F)c1", "score": -0.6730231642723083, "best_so_far": -0.0064347474835813046}
+{"call": 12809, "smiles": "Cc1cc(C(=O)NCc2noc3c2CCCC3)ccc1Cl", "score": -0.8474010825157166, "best_so_far": -0.0064347474835813046}
+{"call": 12810, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.731407642364502, "best_so_far": -0.0064347474835813046}
+{"call": 12811, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7313111424446106, "best_so_far": -0.0064347474835813046}
+{"call": 12812, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3cccc(N)c3)CC2)cc1C", "score": -0.881344199180603, "best_so_far": -0.0064347474835813046}
+{"call": 12813, "smiles": "Cc1cccc(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)c1", "score": -0.7956799864768982, "best_so_far": -0.0064347474835813046}
+{"call": 12814, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9833135604858398, "best_so_far": -0.0064347474835813046}
+{"call": 12815, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.0160986185073853, "best_so_far": -0.0064347474835813046}
+{"call": 12816, "smiles": "Cc1cc(C)c(-c2ccccc2)cc1NC(=O)c1ccccc1", "score": -1.222219705581665, "best_so_far": -0.0064347474835813046}
+{"call": 12817, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cc2ccccc2o1", "score": -1.067544937133789, "best_so_far": -0.0064347474835813046}
+{"call": 12818, "smiles": "O=C(NC1CCC(N2CCCC2=O)CC1)c1ccc(Cl)cc1", "score": -0.9777619242668152, "best_so_far": -0.0064347474835813046}
+{"call": 12819, "smiles": "O=C(Cc1ccc(Br)cc1)NC1(c2ccccc2)CCC1", "score": -1.459075927734375, "best_so_far": -0.0064347474835813046}
+{"call": 12820, "smiles": "O=C(Nc1ccc(O)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.2746467590332031, "best_so_far": -0.0064347474835813046}
+{"call": 12821, "smiles": "C[NH+]1CCC[C@H](CNC(=O)C(C)(C)c2ccccc2Br)C1", "score": -1.1826317310333252, "best_so_far": -0.0064347474835813046}
+{"call": 12822, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "score": -0.9491144418716431, "best_so_far": -0.0064347474835813046}
+{"call": 12823, "smiles": "Fc1ccc(C[NH2+][C@H]2CCO[C@@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.3466112613677979, "best_so_far": -0.0064347474835813046}
+{"call": 12824, "smiles": "Cc1nsc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.702759861946106, "best_so_far": -0.0064347474835813046}
+{"call": 12825, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1269978284835815, "best_so_far": -0.0064347474835813046}
+{"call": 12826, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCC[C@@H](CC(C)(C)C)C2)C1", "score": -1.3016945123672485, "best_so_far": -0.0064347474835813046}
+{"call": 12827, "smiles": "CCc1cnc(C[NH+]2CCN(c3ccc(C)c(C)c3)CC2)s1", "score": -0.8532164692878723, "best_so_far": -0.0064347474835813046}
+{"call": 12828, "smiles": "Cc1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1", "score": -1.4308133125305176, "best_so_far": -0.0064347474835813046}
+{"call": 12829, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nc3)CC2)cc1", "score": -1.0239354372024536, "best_so_far": -0.0064347474835813046}
+{"call": 12830, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.098276138305664, "best_so_far": -0.0064347474835813046}
+{"call": 12831, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9748071432113647, "best_so_far": -0.0064347474835813046}
+{"call": 12832, "smiles": "Fc1cccc(CNc2ccc(-c3ccccc3)c(I)c2)c1", "score": -1.0631952285766602, "best_so_far": -0.0064347474835813046}
+{"call": 12833, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2976149320602417, "best_so_far": -0.0064347474835813046}
+{"call": 12834, "smiles": "C[C@@H]1CN(c2ccc(NC(=O)C3CCOCC3)cc2)[C@H](C)CO1", "score": -1.2968485355377197, "best_so_far": -0.0064347474835813046}
+{"call": 12835, "smiles": "CN1CCN(c2ccc(OCc3ccc(Cl)cc3)cc2)CC1", "score": -1.2309677600860596, "best_so_far": -0.0064347474835813046}
+{"call": 12836, "smiles": "Cc1ccc(CC(=O)NCc2ccc3[nH]ccc3c2)cc1", "score": -1.5495346784591675, "best_so_far": -0.0064347474835813046}
+{"call": 12837, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.1704425811767578, "best_so_far": -0.0064347474835813046}
+{"call": 12838, "smiles": "Cc1ccc([C@@H]2CCCN2C(=O)N[C@@H]2CCC[NH+](C)C2)o1", "score": -1.2501122951507568, "best_so_far": -0.0064347474835813046}
+{"call": 12839, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccccc1Br", "score": -1.0063642263412476, "best_so_far": -0.0064347474835813046}
+{"call": 12840, "smiles": "Cc1cc(C(=O)N2CCC[C@@H]2Cc2cccc(N)c2)no1", "score": -1.1713110208511353, "best_so_far": -0.0064347474835813046}
+{"call": 12841, "smiles": "Cc1cc(Cl)cc(C)c1NC(=O)c1ccc(C(C)C)cc1", "score": -0.8220799565315247, "best_so_far": -0.0064347474835813046}
+{"call": 12842, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)[C@H]1CC12CCCCC2", "score": -1.2414627075195312, "best_so_far": -0.0064347474835813046}
+{"call": 12843, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0319851636886597, "best_so_far": -0.0064347474835813046}
+{"call": 12844, "smiles": "Cc1cc(Cl)ccc1NC(=O)[C@H]1CCCN(c2ccccc2)C1", "score": -0.9635314345359802, "best_so_far": -0.0064347474835813046}
+{"call": 12845, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.7422410249710083, "best_so_far": -0.0064347474835813046}
+{"call": 12846, "smiles": "[NH3+][C@H]1C[NH2+]CC[C@H]1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9221165776252747, "best_so_far": -0.0064347474835813046}
+{"call": 12847, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9800910949707031, "best_so_far": -0.0064347474835813046}
+{"call": 12848, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -0.988284707069397, "best_so_far": -0.0064347474835813046}
+{"call": 12849, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -0.9978258013725281, "best_so_far": -0.0064347474835813046}
+{"call": 12850, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2F)CC1", "score": -0.930425226688385, "best_so_far": -0.0064347474835813046}
+{"call": 12851, "smiles": "Fc1ccc(-c2ccc(NCc3cccc(Br)c3)nn2)cc1", "score": -0.8993527889251709, "best_so_far": -0.0064347474835813046}
+{"call": 12852, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2cccc(F)c2)C1)c1ccccc1F", "score": -1.074609398841858, "best_so_far": -0.0064347474835813046}
+{"call": 12853, "smiles": "C[C@@H]1C[C@@H](NC(=O)c2ccccc2)CCN1c1cccc(Br)c1", "score": -0.9486254453659058, "best_so_far": -0.0064347474835813046}
+{"call": 12854, "smiles": "CC(C)[NH+]1CCC(C)(NC(=O)c2ccc(Cl)cc2Cl)CC1", "score": -0.6974795460700989, "best_so_far": -0.0064347474835813046}
+{"call": 12855, "smiles": "CC(C)c1nc(NC(=O)c2ccc(Cl)cc2)c2n1CCC2", "score": -0.6050508618354797, "best_so_far": -0.0064347474835813046}
+{"call": 12856, "smiles": "CC(C)c1ccc(C(=O)Nc2ccc3c(c2)COC3)cc1", "score": -1.2805873155593872, "best_so_far": -0.0064347474835813046}
+{"call": 12857, "smiles": "CC(C)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1", "score": -0.7733389735221863, "best_so_far": -0.0064347474835813046}
+{"call": 12858, "smiles": "CCn1nnnc1C[NH+]1CCN(c2ccc(Cl)cc2)C[C@@H]1C", "score": -0.6218602657318115, "best_so_far": -0.0064347474835813046}
+{"call": 12859, "smiles": "CCc1nc(C[NH+]2CCN(c3ccc(F)c(Cl)c3)CC2)no1", "score": -0.7646196484565735, "best_so_far": -0.0064347474835813046}
+{"call": 12860, "smiles": "CCc1nnc(CNC(=O)c2ccc(Br)cn2)s1", "score": -0.9684979915618896, "best_so_far": -0.0064347474835813046}
+{"call": 12861, "smiles": "CCn1ccnc1CNC(=O)c1ccc(Cl)cc1", "score": -1.3160512447357178, "best_so_far": -0.0064347474835813046}
+{"call": 12862, "smiles": "O=C(c1cc2ccccc2[nH]1)N1CCC[C@@H]1Cc1ccccc1", "score": -1.1851415634155273, "best_so_far": -0.0064347474835813046}
+{"call": 12863, "smiles": "NC(=O)[C@@H]1CCCN1C(=O)c1cccc(-c2ccccc2)c1", "score": -1.1698904037475586, "best_so_far": -0.0064347474835813046}
+{"call": 12864, "smiles": "C[C@@H]1Cc2cc(C(=O)N3CCC[C@H]3c3ccc(F)cc3)ccc2O1", "score": -0.7755532264709473, "best_so_far": -0.0064347474835813046}
+{"call": 12865, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9009395837783813, "best_so_far": -0.0064347474835813046}
+{"call": 12866, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1604657173156738, "best_so_far": -0.0064347474835813046}
+{"call": 12867, "smiles": "Cc1ccc(Cl)c(C(=O)NC2CCN(C(=O)C(C)C)CC2)c1", "score": -0.7472623586654663, "best_so_far": -0.0064347474835813046}
+{"call": 12868, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1cn[nH]c1-c1ccccc1", "score": -1.0129618644714355, "best_so_far": -0.0064347474835813046}
+{"call": 12869, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1I", "score": -0.7915103435516357, "best_so_far": -0.0064347474835813046}
+{"call": 12870, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.170404076576233, "best_so_far": -0.0064347474835813046}
+{"call": 12871, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)on1", "score": -1.0427597761154175, "best_so_far": -0.0064347474835813046}
+{"call": 12872, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cn1", "score": -1.0259379148483276, "best_so_far": -0.0064347474835813046}
+{"call": 12873, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0675393342971802, "best_so_far": -0.0064347474835813046}
+{"call": 12874, "smiles": "O=C(NC1CCC(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9465371966362, "best_so_far": -0.0064347474835813046}
+{"call": 12875, "smiles": "Cc1ccc(C2CCC(NC(=O)c3cccnc3N)CC2)cc1", "score": -0.9494614601135254, "best_so_far": -0.0064347474835813046}
+{"call": 12876, "smiles": "CC(C)CC(=O)NC1CCC(Nc2ccc(Br)cc2)CC1", "score": -1.3190114498138428, "best_so_far": -0.0064347474835813046}
+{"call": 12877, "smiles": "Cc1ccc(OCC2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.3073846101760864, "best_so_far": -0.0064347474835813046}
+{"call": 12878, "smiles": "CC(C)[C@H]1NC(=O)C[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl", "score": -0.7084542512893677, "best_so_far": -0.0064347474835813046}
+{"call": 12879, "smiles": "CC(C)N1C[C@H](NC(=O)c2cccc(Cl)c2O)CC1=O", "score": -0.8782209753990173, "best_so_far": -0.0064347474835813046}
+{"call": 12880, "smiles": "CC(C)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1", "score": -1.204304575920105, "best_so_far": -0.0064347474835813046}
+{"call": 12881, "smiles": "CC(C)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1", "score": -1.329186201095581, "best_so_far": -0.0064347474835813046}
+{"call": 12882, "smiles": "CCn1nnnc1[C@H]1CO[C@H](C)C[NH+]1Cc1ccc(F)cc1", "score": -0.8608211874961853, "best_so_far": -0.0064347474835813046}
+{"call": 12883, "smiles": "CCn1nnnc1C[NH+]1CCN(c2ccc(Cl)cc2)[C@H](C)C1", "score": -0.6347371935844421, "best_so_far": -0.0064347474835813046}
+{"call": 12884, "smiles": "CCNC(=O)Nc1nnnn1-c1ccc(Br)cc1", "score": -1.1615233421325684, "best_so_far": -0.0064347474835813046}
+{"call": 12885, "smiles": "CCn1nnnc1C[NH+]1CCN(c2ccc(Cl)cc2)C[C@@H]1C", "score": -0.6240153312683105, "best_so_far": -0.0064347474835813046}
+{"call": 12886, "smiles": "CC(C)c1ccccc1C(N)=O", "score": -1.7635986804962158, "best_so_far": -0.0064347474835813046}
+{"call": 12887, "smiles": "CC(C)c1cccc(NC(=O)c2ccc3c(c2)CCO3)c1", "score": -1.1643978357315063, "best_so_far": -0.0064347474835813046}
+{"call": 12888, "smiles": "CC(C)N1C[C@H](C(=O)Nc2cccc(F)c2Br)CC1=O", "score": -0.7220438718795776, "best_so_far": -0.0064347474835813046}
+{"call": 12889, "smiles": "CC(C)c1cccc(NC(=O)c2ccc3c(c2)CCN3)c1", "score": -1.0706185102462769, "best_so_far": -0.0064347474835813046}
+{"call": 12890, "smiles": "Cc1ccc(C)c(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c1", "score": -1.2105932235717773, "best_so_far": -0.0064347474835813046}
+{"call": 12891, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1", "score": -1.1815780401229858, "best_so_far": -0.0064347474835813046}
+{"call": 12892, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1cc(Cl)ccc1F", "score": -0.8862700462341309, "best_so_far": -0.0064347474835813046}
+{"call": 12893, "smiles": "COc1ccc(Br)cc1C(=O)Nc1cc(C)c(F)cc1C", "score": -0.6842634081840515, "best_so_far": -0.0064347474835813046}
+{"call": 12894, "smiles": "CCc1nc(CN2CCN(c3ccc(F)c(F)c3)CC2)no1", "score": -0.9044058322906494, "best_so_far": -0.0064347474835813046}
+{"call": 12895, "smiles": "CCc1nc(CN2CCN(c3ccc(F)c(Cl)c3)CC2)no1", "score": -0.8298569917678833, "best_so_far": -0.0064347474835813046}
+{"call": 12896, "smiles": "CCc1nc(C[NH+]2CCN(c3ccc(F)c(F)c3)CC2)no1", "score": -0.9149760603904724, "best_so_far": -0.0064347474835813046}
+{"call": 12897, "smiles": "CCc1nc(C[NH+]2CCN(c3ccc(Br)cc3)[C@@H](C)C2)no1", "score": -0.9037695527076721, "best_so_far": -0.0064347474835813046}
+{"call": 12898, "smiles": "CC(C)c1cccc(NC(=O)c2cc3n(n2)CCCC3)c1", "score": -0.9586247205734253, "best_so_far": -0.0064347474835813046}
+{"call": 12899, "smiles": "NC(=O)c1ccc(Cl)o1", "score": -1.8841863870620728, "best_so_far": -0.0064347474835813046}
+{"call": 12900, "smiles": "CC(C)[C@@]1(NC(=O)c2ccc(F)cc2O)CCC[NH+](C)C1", "score": -1.0265147686004639, "best_so_far": -0.0064347474835813046}
+{"call": 12901, "smiles": "O=CN1CCC[C@H]1c1ccccc1", "score": -1.8306246995925903, "best_so_far": -0.0064347474835813046}
+{"call": 12902, "smiles": "O=C(c1cc2c([nH]c1=O)CCCC2)N1CCC[C@H]1c1ccc(F)cc1", "score": -0.5982701778411865, "best_so_far": -0.0064347474835813046}
+{"call": 12903, "smiles": "C[C@@H]1Cc2cc(C(=O)N3CCC[C@H]3c3ccc(F)cc3)ccc2O1", "score": -0.7675604224205017, "best_so_far": -0.0064347474835813046}
+{"call": 12904, "smiles": "O=C(c1cccc(N=C(O)C2CC2)c1)N1CCC[C@H]1c1ccccc1", "score": -0.9591583013534546, "best_so_far": -0.0064347474835813046}
+{"call": 12905, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@H]1O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0803439617156982, "best_so_far": -0.0064347474835813046}
+{"call": 12906, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0168670415878296, "best_so_far": -0.0064347474835813046}
+{"call": 12907, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0351725816726685, "best_so_far": -0.0064347474835813046}
+{"call": 12908, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0128161907196045, "best_so_far": -0.0064347474835813046}
+{"call": 12909, "smiles": "Cc1ccc([C@@H]2CCCN2C(=O)c2cc3c([nH]c2=O)CCCC3)cc1", "score": -0.5863799452781677, "best_so_far": -0.0064347474835813046}
+{"call": 12910, "smiles": "O=C(c1cc2c([nH]c1=O)CCCC2)N1CCC[C@H]1c1ccc(F)cc1", "score": -0.47475385665893555, "best_so_far": -0.0064347474835813046}
+{"call": 12911, "smiles": "Cc1ccc([C@@H]2CCCN2C(=O)c2cc3c([nH]c2=O)CCCC3)cc1", "score": -0.6792589426040649, "best_so_far": -0.0064347474835813046}
+{"call": 12912, "smiles": "O=C(c1cc2c(nc1O)CCCCC2)N1CCC[C@H]1c1ccc(Br)cc1", "score": -0.26361533999443054, "best_so_far": -0.0064347474835813046}
+{"call": 12913, "smiles": "CCN1CC[NH+](Cc2nnnn2-c2ccc(Br)cc2)C[C@H]1C", "score": -0.6424058675765991, "best_so_far": -0.0064347474835813046}
+{"call": 12914, "smiles": "CCn1nnnc1N1CC[NH+](Cc2ccc(Cl)cc2)C[C@H]1C", "score": -0.6619389057159424, "best_so_far": -0.0064347474835813046}
+{"call": 12915, "smiles": "CCN1CC[NH+](Cc2nnnn2-c2ccc(C)cc2)C[C@H]1C", "score": -0.8116316795349121, "best_so_far": -0.0064347474835813046}
+{"call": 12916, "smiles": "CCN1CC[NH+](Cc2nnnn2-c2ccc(C)cc2)[C@@H](C)C1", "score": -0.818002462387085, "best_so_far": -0.0064347474835813046}
+{"call": 12917, "smiles": "CCn1nnnc1C[NH+]1CCN(c2ccc(Cl)cc2)[C@H](C)C1", "score": -0.6347222328186035, "best_so_far": -0.0064347474835813046}
+{"call": 12918, "smiles": "CCn1nnnc1C[NH+]1CCN(c2ccc(Cl)cc2)[C@@H](C)C1", "score": -0.6444392800331116, "best_so_far": -0.0064347474835813046}
+{"call": 12919, "smiles": "CCN1CC[NH+](Cc2nnnn2-c2ccc(Cl)cc2)C[C@@H]1C", "score": -0.6232418417930603, "best_so_far": -0.0064347474835813046}
+{"call": 12920, "smiles": "CCn1nnnc1C[NH+]1CCN(c2ccc(Cl)cc2)[C@H](C)C1", "score": -0.6347314119338989, "best_so_far": -0.0064347474835813046}
+{"call": 12921, "smiles": "COc1ccc(F)cc1C(=O)Nc1c(F)cc(F)cc1F", "score": -0.5721402168273926, "best_so_far": -0.0064347474835813046}
+{"call": 12922, "smiles": "COc1ccc(Br)cc1C(=O)Nc1c(F)cc(C)cc1F", "score": -0.7058870792388916, "best_so_far": -0.0064347474835813046}
+{"call": 12923, "smiles": "COc1ccc(F)cc1C(=O)Nc1c(C)cc(Cl)cc1C", "score": -0.6819760203361511, "best_so_far": -0.0064347474835813046}
+{"call": 12924, "smiles": "COc1ccc(N)cc1C(=O)Nc1c(F)cc(F)cc1Cl", "score": -0.5492579340934753, "best_so_far": -0.0064347474835813046}
+{"call": 12925, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2C(C)C)c(C)c1", "score": -0.9428650736808777, "best_so_far": -0.0064347474835813046}
+{"call": 12926, "smiles": "CC(C)[NH+]1CCN(C)C[C@H]1C(=O)Nc1ccc(Br)cc1F", "score": -0.6716222763061523, "best_so_far": -0.0064347474835813046}
+{"call": 12927, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2C(C)C)c(F)c1", "score": -0.90004563331604, "best_so_far": -0.0064347474835813046}
+{"call": 12928, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2C(C)C)c(F)c1", "score": -0.9064686894416809, "best_so_far": -0.0064347474835813046}
+{"call": 12929, "smiles": "Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C(C)C)C2)c1C", "score": -0.9194415807723999, "best_so_far": -0.0064347474835813046}
+{"call": 12930, "smiles": "Cc1cccc(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)c1C", "score": -0.9014679193496704, "best_so_far": -0.0064347474835813046}
+{"call": 12931, "smiles": "Cc1cccc(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)c1N", "score": -0.8913119435310364, "best_so_far": -0.0064347474835813046}
+{"call": 12932, "smiles": "Cc1c(F)cccc1NC(=O)[C@H]1CC(=O)N(C(C)C)C1", "score": -0.8307471871376038, "best_so_far": -0.0064347474835813046}
+{"call": 12933, "smiles": "C[C@H]1Cc2cc(C(=O)N3CCC[C@H]3c3ccc(F)cc3)ccc2O1", "score": -0.8487334251403809, "best_so_far": -0.0064347474835813046}
+{"call": 12934, "smiles": "NS(=O)(=O)c1ccccc1C(=O)N1CCC[C@H]1c1ccc(F)cc1", "score": -0.960118293762207, "best_so_far": -0.0064347474835813046}
+{"call": 12935, "smiles": "C[C@H]1Cc2cc(C(=O)N3CCC[C@H]3c3ccc(F)cc3)ccc2O1", "score": -0.8617910742759705, "best_so_far": -0.0064347474835813046}
+{"call": 12936, "smiles": "O=C(c1cc2c(nc1O)CCCCC2)N1CCC[C@H]1c1ccc(F)cc1", "score": -0.4862080216407776, "best_so_far": -0.0064347474835813046}
+{"call": 12937, "smiles": "CCc1nc(CN2CCN(c3ccc(Cl)c(F)c3)CC2)no1", "score": -0.7356618046760559, "best_so_far": -0.0064347474835813046}
+{"call": 12938, "smiles": "CCc1nc(CN2CCN(c3ccc(F)c(F)c3)CC2)no1", "score": -0.9058691263198853, "best_so_far": -0.0064347474835813046}
+{"call": 12939, "smiles": "CCc1nc(CN2CCN(c3ccc(F)c(Cl)c3)CC2)no1", "score": -0.8329260945320129, "best_so_far": -0.0064347474835813046}
+{"call": 12940, "smiles": "CCc1nc(CN2CCN(c3ccc(F)c(Br)c3)CC2)no1", "score": -0.8143306374549866, "best_so_far": -0.0064347474835813046}
+{"call": 12941, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9459983110427856, "best_so_far": -0.0064347474835813046}
+{"call": 12942, "smiles": "O=C(Nc1cccc(-c2ccccc2)c1)c1ccc(Cl)cc1Cl", "score": -0.9099289178848267, "best_so_far": -0.0064347474835813046}
+{"call": 12943, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2cccc(F)c2)CC1", "score": -1.0384178161621094, "best_so_far": -0.0064347474835813046}
+{"call": 12944, "smiles": "O=C(CCc1ccccc1)Nc1ccc(C2CCCCC2)cc1", "score": -1.5069209337234497, "best_so_far": -0.0064347474835813046}
+{"call": 12945, "smiles": "Cc1cnc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -0.8953235745429993, "best_so_far": -0.0064347474835813046}
+{"call": 12946, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.579430341720581, "best_so_far": -0.0064347474835813046}
+{"call": 12947, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.1225578784942627, "best_so_far": -0.0064347474835813046}
+{"call": 12948, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1O", "score": -1.0879299640655518, "best_so_far": -0.0064347474835813046}
+{"call": 12949, "smiles": "O=C(N[C@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(F)cc1F", "score": -0.8633395433425903, "best_so_far": -0.0064347474835813046}
+{"call": 12950, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.2849501371383667, "best_so_far": -0.0064347474835813046}
+{"call": 12951, "smiles": "O=C(Cc1ccc(I)cc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2918440103530884, "best_so_far": -0.0064347474835813046}
+{"call": 12952, "smiles": "C[NH+]1CCC[C@]2(CN(C(=O)c3ccc(-c4ccccc4)cc3)CCO2)C1", "score": -1.2368768453598022, "best_so_far": -0.0064347474835813046}
+{"call": 12953, "smiles": "c1ccc(CC[NH+]2CCc3nn(Cc4ccccc4)cc3C2)cc1", "score": -1.2589962482452393, "best_so_far": -0.0064347474835813046}
+{"call": 12954, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccccc2)cc1Cl", "score": -1.3287633657455444, "best_so_far": -0.0064347474835813046}
+{"call": 12955, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.130536437034607, "best_so_far": -0.0064347474835813046}
+{"call": 12956, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.1187156438827515, "best_so_far": -0.0064347474835813046}
+{"call": 12957, "smiles": "O=C(CCc1ccccc1F)NCc1ccc(O)c(Cl)c1", "score": -1.161337971687317, "best_so_far": -0.0064347474835813046}
+{"call": 12958, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.5003502368927002, "best_so_far": -0.0064347474835813046}
+{"call": 12959, "smiles": "O=C(C1CCOCC1)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -1.0019828081130981, "best_so_far": -0.0064347474835813046}
+{"call": 12960, "smiles": "O=C(c1ccccc1)N1CCN(c2nc(O)c3c(Cl)cccc3n2)CC1", "score": -0.36859044432640076, "best_so_far": -0.0064347474835813046}
+{"call": 12961, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.149899959564209, "best_so_far": -0.0064347474835813046}
+{"call": 12962, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCO[C@H]2c2ccccc2)c(Cl)c1", "score": -1.1566519737243652, "best_so_far": -0.0064347474835813046}
+{"call": 12963, "smiles": "c1ccc(Cc2nc(-c3ccc(N4CCOCC4)cc3)no2)cc1", "score": -1.276467204093933, "best_so_far": -0.0064347474835813046}
+{"call": 12964, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9259169101715088, "best_so_far": -0.0064347474835813046}
+{"call": 12965, "smiles": "O=C(NC[C@H]1CCOC2(CCCC2)O1)c1ccc(F)nc1", "score": -1.5369019508361816, "best_so_far": -0.0064347474835813046}
+{"call": 12966, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8119311928749084, "best_so_far": -0.0064347474835813046}
+{"call": 12967, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565094947814941, "best_so_far": -0.0064347474835813046}
+{"call": 12968, "smiles": "CC(C)C(NC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "score": -1.0360748767852783, "best_so_far": -0.0064347474835813046}
+{"call": 12969, "smiles": "C[C@@H]1C[C@@H]([NH2+]Cc2ccc(N)cc2)C[C@H](c2ccccc2)O1", "score": -1.4615942239761353, "best_so_far": -0.0064347474835813046}
+{"call": 12970, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0736029148101807, "best_so_far": -0.0064347474835813046}
+{"call": 12971, "smiles": "O=C(NC[C@H](O)c1ccc(Cl)cc1)N1CC[NH+]2CCCC[C@@H]2C1", "score": -0.9834140539169312, "best_so_far": -0.0064347474835813046}
+{"call": 12972, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "score": -1.199919581413269, "best_so_far": -0.0064347474835813046}
+{"call": 12973, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](CC(F)(F)F)CC2)cc1", "score": -1.1419860124588013, "best_so_far": -0.0064347474835813046}
+{"call": 12974, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6057438254356384, "best_so_far": -0.0064347474835813046}
+{"call": 12975, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.2971179485321045, "best_so_far": -0.0064347474835813046}
+{"call": 12976, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.0625410079956055, "best_so_far": -0.0064347474835813046}
+{"call": 12977, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1905922889709473, "best_so_far": -0.0064347474835813046}
+{"call": 12978, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -0.9601529836654663, "best_so_far": -0.0064347474835813046}
+{"call": 12979, "smiles": "O=C(COc1ccc(F)cc1)N1CCN(c2ccccc2)CC1", "score": -1.357188105583191, "best_so_far": -0.0064347474835813046}
+{"call": 12980, "smiles": "Cc1cccc(N2CCN(C(=O)Cc3ccc(Cl)c(F)c3)CC2)c1", "score": -0.7264885306358337, "best_so_far": -0.0064347474835813046}
+{"call": 12981, "smiles": "C[NH+]1CCC(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)CC1", "score": -1.4225901365280151, "best_so_far": -0.0064347474835813046}
+{"call": 12982, "smiles": "O=C(NCc1ccccc1)c1cc(F)c2c(c1)CCCC2", "score": -1.0957145690917969, "best_so_far": -0.0064347474835813046}
+{"call": 12983, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2288920879364014, "best_so_far": -0.0064347474835813046}
+{"call": 12984, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9758708477020264, "best_so_far": -0.0064347474835813046}
+{"call": 12985, "smiles": "O=C(c1ccccc1)N1CCN(CC(O)C2CCCCC2)CC1", "score": -1.4372904300689697, "best_so_far": -0.0064347474835813046}
+{"call": 12986, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)on1", "score": -1.0976325273513794, "best_so_far": -0.0064347474835813046}
+{"call": 12987, "smiles": "CC(C)[NH+]1CCC([NH+]2CCN(C(=O)C3CCCCC3)CC2)CC1", "score": -1.1117745637893677, "best_so_far": -0.0064347474835813046}
+{"call": 12988, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.7390927672386169, "best_so_far": -0.0064347474835813046}
+{"call": 12989, "smiles": "Cc1[nH]ncc1C(=O)N[C@H]1CCN(c2ccc(F)cc2)C1", "score": -0.9851855039596558, "best_so_far": -0.0064347474835813046}
+{"call": 12990, "smiles": "O=C(NC[C@H]1CCCC2(CCCCC2)CO1)c1ccccc1Cl", "score": -1.422762393951416, "best_so_far": -0.0064347474835813046}
+{"call": 12991, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0862804651260376, "best_so_far": -0.0064347474835813046}
+{"call": 12992, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1760096549987793, "best_so_far": -0.0064347474835813046}
+{"call": 12993, "smiles": "O=C(Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1cccs1", "score": -0.9864748120307922, "best_so_far": -0.0064347474835813046}
+{"call": 12994, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(Br)cc2)CC1", "score": -1.0505342483520508, "best_so_far": -0.0064347474835813046}
+{"call": 12995, "smiles": "C[C@@](O)(CNC(=O)c1cccc(Br)c1)C[NH+]1CCCCC1", "score": -1.4532467126846313, "best_so_far": -0.0064347474835813046}
+{"call": 12996, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Br)cc3)on2)n[nH]1", "score": -1.0872207880020142, "best_so_far": -0.0064347474835813046}
+{"call": 12997, "smiles": "Cc1cc(N)ccc1C(=O)NC[C@@H](O)c1ccc(F)cc1", "score": -1.1044844388961792, "best_so_far": -0.0064347474835813046}
+{"call": 12998, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -1.0555901527404785, "best_so_far": -0.0064347474835813046}
+{"call": 12999, "smiles": "Cc1ncc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.9015840291976929, "best_so_far": -0.0064347474835813046}
+{"call": 13000, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(C)c1", "score": -1.2080262899398804, "best_so_far": -0.0064347474835813046}
+{"call": 13001, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1313042640686035, "best_so_far": -0.0064347474835813046}
+{"call": 13002, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2n1", "score": -0.423458069562912, "best_so_far": -0.0064347474835813046}
+{"call": 13003, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1068302392959595, "best_so_far": -0.0064347474835813046}
+{"call": 13004, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7639409899711609, "best_so_far": -0.0064347474835813046}
+{"call": 13005, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7990283966064453, "best_so_far": -0.0064347474835813046}
+{"call": 13006, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0122257471084595, "best_so_far": -0.0064347474835813046}
+{"call": 13007, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -0.9975418448448181, "best_so_far": -0.0064347474835813046}
+{"call": 13008, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.157780408859253, "best_so_far": -0.0064347474835813046}
+{"call": 13009, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.5176146030426025, "best_so_far": -0.0064347474835813046}
+{"call": 13010, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1942211389541626, "best_so_far": -0.0064347474835813046}
+{"call": 13011, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611193895339966, "best_so_far": -0.0064347474835813046}
+{"call": 13012, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5511404871940613, "best_so_far": -0.0064347474835813046}
+{"call": 13013, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.6582717895507812, "best_so_far": -0.0064347474835813046}
+{"call": 13014, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.6582850813865662, "best_so_far": -0.0064347474835813046}
+{"call": 13015, "smiles": "O=C(Cc1cccc(O)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.7812449932098389, "best_so_far": -0.0064347474835813046}
+{"call": 13016, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7313101291656494, "best_so_far": -0.0064347474835813046}
+{"call": 13017, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)n1", "score": -0.9430035948753357, "best_so_far": -0.0064347474835813046}
+{"call": 13018, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)N1CCCC[C@@H](F)C1", "score": -1.1011128425598145, "best_so_far": -0.0064347474835813046}
+{"call": 13019, "smiles": "O=C(NC1C[NH+](C2CCCCC2)C1)c1ccc(F)c(F)c1", "score": -0.9089804887771606, "best_so_far": -0.0064347474835813046}
+{"call": 13020, "smiles": "Cc1cc(O)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.0831184387207031, "best_so_far": -0.0064347474835813046}
+{"call": 13021, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874375462532043, "best_so_far": -0.0064347474835813046}
+{"call": 13022, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1250874996185303, "best_so_far": -0.0064347474835813046}
+{"call": 13023, "smiles": "Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -0.8439191579818726, "best_so_far": -0.0064347474835813046}
+{"call": 13024, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.093982219696045, "best_so_far": -0.0064347474835813046}
+{"call": 13025, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -1.0503780841827393, "best_so_far": -0.0064347474835813046}
+{"call": 13026, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023164987564087, "best_so_far": -0.0064347474835813046}
+{"call": 13027, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)s1", "score": -1.0453063249588013, "best_so_far": -0.0064347474835813046}
+{"call": 13028, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0521163940429688, "best_so_far": -0.0064347474835813046}
+{"call": 13029, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C)CC2)cc1", "score": -0.8993913531303406, "best_so_far": -0.0064347474835813046}
+{"call": 13030, "smiles": "O=CN1CCN(Cc2ccc(F)cc2)CC1", "score": -1.7372959852218628, "best_so_far": -0.0064347474835813046}
+{"call": 13031, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1169981956481934, "best_so_far": -0.0064347474835813046}
+{"call": 13032, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.44947299361228943, "best_so_far": -0.0064347474835813046}
+{"call": 13033, "smiles": "Cc1ccccc1NC(=O)N1CCOC[C@@H]1c1ccc(F)cc1", "score": -1.2503399848937988, "best_so_far": -0.0064347474835813046}
+{"call": 13034, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0850472450256348, "best_so_far": -0.0064347474835813046}
+{"call": 13035, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.0012530088424683, "best_so_far": -0.0064347474835813046}
+{"call": 13036, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(O)cc1", "score": -1.152559518814087, "best_so_far": -0.0064347474835813046}
+{"call": 13037, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.46149349212646484, "best_so_far": -0.0064347474835813046}
+{"call": 13038, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5193310976028442, "best_so_far": -0.0064347474835813046}
+{"call": 13039, "smiles": "Cc1cnc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2n1", "score": -0.384389191865921, "best_so_far": -0.0064347474835813046}
+{"call": 13040, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40249544382095337, "best_so_far": -0.0064347474835813046}
+{"call": 13041, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5267179608345032, "best_so_far": -0.0064347474835813046}
+{"call": 13042, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4195844233036041, "best_so_far": -0.0064347474835813046}
+{"call": 13043, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.49183139204978943, "best_so_far": -0.0064347474835813046}
+{"call": 13044, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5329124927520752, "best_so_far": -0.0064347474835813046}
+{"call": 13045, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5749022364616394, "best_so_far": -0.0064347474835813046}
+{"call": 13046, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)cnc4c3)CC2)cc1", "score": -0.48613598942756653, "best_so_far": -0.0064347474835813046}
+{"call": 13047, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.7890118956565857, "best_so_far": -0.0064347474835813046}
+{"call": 13048, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -1.0151340961456299, "best_so_far": -0.0064347474835813046}
+{"call": 13049, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7313143014907837, "best_so_far": -0.0064347474835813046}
+{"call": 13050, "smiles": "Cc1cccc(N2CCN(C(=O)Cc3ccc(C)c(C)c3)CC2)c1", "score": -0.9205234050750732, "best_so_far": -0.0064347474835813046}
+{"call": 13051, "smiles": "Cc1cccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)c1", "score": -0.7923228144645691, "best_so_far": -0.0064347474835813046}
+{"call": 13052, "smiles": "Cc1ccc(CC(=O)N2CCN(c3cccc(O)c3)CC2)cc1C", "score": -0.9665179252624512, "best_so_far": -0.0064347474835813046}
+{"call": 13053, "smiles": "O=C(Cc1cccc(Cl)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.598402202129364, "best_so_far": -0.0064347474835813046}
+{"call": 13054, "smiles": "Cc1cccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)c1", "score": -0.8496338129043579, "best_so_far": -0.0064347474835813046}
+{"call": 13055, "smiles": "Cc1cccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)c1", "score": -0.7951757311820984, "best_so_far": -0.0064347474835813046}
+{"call": 13056, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)cc1C", "score": -0.8530822992324829, "best_so_far": -0.0064347474835813046}
+{"call": 13057, "smiles": "Cc1cc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)ccc1F", "score": -0.7972914576530457, "best_so_far": -0.0064347474835813046}
+{"call": 13058, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6999139189720154, "best_so_far": -0.0064347474835813046}
+{"call": 13059, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8247084617614746, "best_so_far": -0.0064347474835813046}
+{"call": 13060, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)cc1C", "score": -0.8589736819267273, "best_so_far": -0.0064347474835813046}
+{"call": 13061, "smiles": "O=C(Cc1cccc(Br)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6480558514595032, "best_so_far": -0.0064347474835813046}
+{"call": 13062, "smiles": "Cc1cc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)nc(C)n1", "score": -0.60365229845047, "best_so_far": -0.0064347474835813046}
+{"call": 13063, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3cccc(O)c3)CC2)cc1F", "score": -0.9087730050086975, "best_so_far": -0.0064347474835813046}
+{"call": 13064, "smiles": "O=C(Cc1cccc(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.848572313785553, "best_so_far": -0.0064347474835813046}
+{"call": 13065, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(I)cc2)CC1", "score": -0.34425538778305054, "best_so_far": -0.0064347474835813046}
+{"call": 13066, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8614619374275208, "best_so_far": -0.0064347474835813046}
+{"call": 13067, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8343402147293091, "best_so_far": -0.0064347474835813046}
+{"call": 13068, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6469928622245789, "best_so_far": -0.0064347474835813046}
+{"call": 13069, "smiles": "Cc1cccnc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9277421236038208, "best_so_far": -0.0064347474835813046}
+{"call": 13070, "smiles": "O=C([C@@H]1CCC[C@@H]1c1ccccc1)N1CCC[C@@H]1c1ncc[nH]1", "score": -1.0310933589935303, "best_so_far": -0.0064347474835813046}
+{"call": 13071, "smiles": "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)n1", "score": -0.9762395620346069, "best_so_far": -0.0064347474835813046}
+{"call": 13072, "smiles": "Nc1cc(Br)ccc1C(=O)NC[C@H](O)c1ccc(F)cc1", "score": -0.950698733329773, "best_so_far": -0.0064347474835813046}
+{"call": 13073, "smiles": "Cn1cc(NC(=O)c2cccs2)c(-c2ccc(Cl)cc2)n1", "score": -0.9382780194282532, "best_so_far": -0.0064347474835813046}
+{"call": 13074, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCCC(N2CCOCC2)C1", "score": -0.8261294364929199, "best_so_far": -0.0064347474835813046}
+{"call": 13075, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "score": -1.2108863592147827, "best_so_far": -0.0064347474835813046}
+{"call": 13076, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1515437364578247, "best_so_far": -0.0064347474835813046}
+{"call": 13077, "smiles": "CCCC(=O)N1CCN(Cc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9724431037902832, "best_so_far": -0.0064347474835813046}
+{"call": 13078, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060216426849365, "best_so_far": -0.0064347474835813046}
+{"call": 13079, "smiles": "Cc1ccc(CNC(=O)CCCC(=O)N2CCOCC2)cc1", "score": -1.5577988624572754, "best_so_far": -0.0064347474835813046}
+{"call": 13080, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9616573452949524, "best_so_far": -0.0064347474835813046}
+{"call": 13081, "smiles": "Cc1cc(N2CCOCC2)ccc1NC(=O)c1ccc(O)cc1", "score": -1.2007402181625366, "best_so_far": -0.0064347474835813046}
+{"call": 13082, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.065119743347168, "best_so_far": -0.0064347474835813046}
+{"call": 13083, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1ccoc1C1CCCCC1", "score": -1.3277565240859985, "best_so_far": -0.0064347474835813046}
+{"call": 13084, "smiles": "Cc1csc(N2CCC[C@H](NC(=O)c3cc(C)on3)C2)n1", "score": -0.948394775390625, "best_so_far": -0.0064347474835813046}
+{"call": 13085, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -0.9617315530776978, "best_so_far": -0.0064347474835813046}
+{"call": 13086, "smiles": "O=C(NCc1ccc(F)cc1)C1CS(=O)(=O)c2ccccc21", "score": -1.1192123889923096, "best_so_far": -0.0064347474835813046}
+{"call": 13087, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "score": -0.9730589389801025, "best_so_far": -0.0064347474835813046}
+{"call": 13088, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(Br)cc3)[nH]c2c1", "score": -0.941463828086853, "best_so_far": -0.0064347474835813046}
+{"call": 13089, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.4663426876068115, "best_so_far": -0.0064347474835813046}
+{"call": 13090, "smiles": "CCC[NH+]1CCCC[C@@H]1CNC(=O)c1nccnc1Cl", "score": -1.0060502290725708, "best_so_far": -0.0064347474835813046}
+{"call": 13091, "smiles": "CC(C)CNC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1", "score": -1.2373391389846802, "best_so_far": -0.0064347474835813046}
+{"call": 13092, "smiles": "Cc1ccccc1C(=O)NC1CCC(c2ccc(F)cc2)CC1", "score": -1.1322418451309204, "best_so_far": -0.0064347474835813046}
+{"call": 13093, "smiles": "O=C(N[C@H]1CCC[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9531347155570984, "best_so_far": -0.0064347474835813046}
+{"call": 13094, "smiles": "Fc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1644384860992432, "best_so_far": -0.0064347474835813046}
+{"call": 13095, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9453096985816956, "best_so_far": -0.0064347474835813046}
+{"call": 13096, "smiles": "CC(C)(C)c1ccc(C(=O)N2Cc3ccccc3C(C)(C)C2)cc1", "score": -0.7634466290473938, "best_so_far": -0.0064347474835813046}
+{"call": 13097, "smiles": "Cc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1", "score": -1.474902629852295, "best_so_far": -0.0064347474835813046}
+{"call": 13098, "smiles": "Cc1cc(OCc2ccc(-c3ccccc3)cc2)ccc1F", "score": -1.30327570438385, "best_so_far": -0.0064347474835813046}
+{"call": 13099, "smiles": "Nc1ccc(CNC(=O)Cc2nc3ccccc3[nH]2)cc1", "score": -1.2144968509674072, "best_so_far": -0.0064347474835813046}
+{"call": 13100, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1Cl", "score": -0.9967268705368042, "best_so_far": -0.0064347474835813046}
+{"call": 13101, "smiles": "O=C(Nc1ccc(-c2cccs2)cc1)N1CCC(F)(F)C1", "score": -1.1617351770401, "best_so_far": -0.0064347474835813046}
+{"call": 13102, "smiles": "CCC(=O)N1CC[NH+](Cc2ccc(-c3ccccn3)cc2)CC1", "score": -1.4023133516311646, "best_so_far": -0.0064347474835813046}
+{"call": 13103, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0943690538406372, "best_so_far": -0.0064347474835813046}
+{"call": 13104, "smiles": "CS(=O)(=O)CCNC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.5443023443222046, "best_so_far": -0.0064347474835813046}
+{"call": 13105, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(Cl)c1", "score": -0.8627568483352661, "best_so_far": -0.0064347474835813046}
+{"call": 13106, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(F)c1", "score": -1.0025655031204224, "best_so_far": -0.0064347474835813046}
+{"call": 13107, "smiles": "O=C(Nc1ccccc1N1CCOCC1)C1CC(F)(F)C1", "score": -1.22498619556427, "best_so_far": -0.0064347474835813046}
+{"call": 13108, "smiles": "O=C(CN1CCCC[C@@H]1C(=O)O)Nc1ccc(Cl)cc1", "score": -1.3590381145477295, "best_so_far": -0.0064347474835813046}
+{"call": 13109, "smiles": "CC1CNCCN1c1ccc(NC(=O)c2ccc(F)cc2)cc1", "score": -1.0035055875778198, "best_so_far": -0.0064347474835813046}
+{"call": 13110, "smiles": "Cc1cc(N)ccc1C(=O)Nc1cc(Cl)ccc1C(C)C", "score": -0.8051818013191223, "best_so_far": -0.0064347474835813046}
+{"call": 13111, "smiles": "COc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)c1", "score": -1.2975060939788818, "best_so_far": -0.0064347474835813046}
+{"call": 13112, "smiles": "COc1ccccc1CNC(=O)c1cc(C)on1", "score": -1.602021336555481, "best_so_far": -0.0064347474835813046}
+{"call": 13113, "smiles": "O=C(CNCc1ccccc1)Nc1ccccc1", "score": -1.7309056520462036, "best_so_far": -0.0064347474835813046}
+{"call": 13114, "smiles": "O=C(COc1ccccc1)NCc1ccccc1", "score": -1.7918217182159424, "best_so_far": -0.0064347474835813046}
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+{"call": 13117, "smiles": "O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)CCC2", "score": -1.1996140480041504, "best_so_far": -0.0064347474835813046}
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+{"call": 13216, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.0970866680145264, "best_so_far": -0.0064347474835813046}
+{"call": 13217, "smiles": "O=C(Cc1ccccc1F)N1CCCC[C@@H]1C[NH+]1CCOCC1", "score": -1.267122745513916, "best_so_far": -0.0064347474835813046}
+{"call": 13218, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)C1", "score": -1.3147168159484863, "best_so_far": -0.0064347474835813046}
+{"call": 13219, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.020833969116211, "best_so_far": -0.0064347474835813046}
+{"call": 13220, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.2687870264053345, "best_so_far": -0.0064347474835813046}
+{"call": 13221, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.8986889719963074, "best_so_far": -0.0064347474835813046}
+{"call": 13222, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cn3)CC2)cc1", "score": -1.0348047018051147, "best_so_far": -0.0064347474835813046}
+{"call": 13223, "smiles": "O=C(CC[NH+]1CCOCC1)Nc1ccc(N2CCOCC2)cc1", "score": -1.5354338884353638, "best_so_far": -0.0064347474835813046}
+{"call": 13224, "smiles": "O=C(CC1CCCCC1)NC[C@H](O)Cc1ccc(Br)cc1", "score": -1.4503495693206787, "best_so_far": -0.0064347474835813046}
+{"call": 13225, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(I)cc3)ccc2[nH]1", "score": -0.9169261455535889, "best_so_far": -0.0064347474835813046}
+{"call": 13226, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.1930506229400635, "best_so_far": -0.0064347474835813046}
+{"call": 13227, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1566280126571655, "best_so_far": -0.0064347474835813046}
+{"call": 13228, "smiles": "CCn1ccc(C(=O)NCc2cccc(F)c2)n1", "score": -1.4793815612792969, "best_so_far": -0.0064347474835813046}
+{"call": 13229, "smiles": "C[C@@H]1CN(c2ccc(CNc3ccccc3)cc2)C[C@@H](C)O1", "score": -1.5039753913879395, "best_so_far": -0.0064347474835813046}
+{"call": 13230, "smiles": "Oc1cc(CN2CC[NH+](Cc3ccccc3)CC2)ccc1Cl", "score": -1.314497947692871, "best_so_far": -0.0064347474835813046}
+{"call": 13231, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700089931488037, "best_so_far": -0.0064347474835813046}
+{"call": 13232, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(O)n1", "score": -0.9887806177139282, "best_so_far": -0.0064347474835813046}
+{"call": 13233, "smiles": "C[C@@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1041852235794067, "best_so_far": -0.0064347474835813046}
+{"call": 13234, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(N)c3)cc2o1", "score": -1.108890175819397, "best_so_far": -0.0064347474835813046}
+{"call": 13235, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Cl)c2)cn1", "score": -1.3911155462265015, "best_so_far": -0.0064347474835813046}
+{"call": 13236, "smiles": "O=C(O)Cc1ccc(NC(=O)c2ccc(O)cc2)cc1", "score": -1.5591334104537964, "best_so_far": -0.0064347474835813046}
+{"call": 13237, "smiles": "CN1CCN(c2ccc(OCc3ccccc3)cc2)C1=O", "score": -1.4909991025924683, "best_so_far": -0.0064347474835813046}
+{"call": 13238, "smiles": "CC(C)(C)c1ccc(NC(=O)C2CC(F)(F)C2)cc1", "score": -1.187674641609192, "best_so_far": -0.0064347474835813046}
+{"call": 13239, "smiles": "O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(I)cc1", "score": -0.7360566258430481, "best_so_far": -0.0064347474835813046}
+{"call": 13240, "smiles": "O=C(COc1ccc(Br)cc1)Nc1nc2ccccc2s1", "score": -1.0676205158233643, "best_so_far": -0.0064347474835813046}
+{"call": 13241, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0708459615707397, "best_so_far": -0.0064347474835813046}
+{"call": 13242, "smiles": "CC(C)(C)C(=O)Nc1ccc(N2CCOC3(CCOCC3)C2)cc1", "score": -1.4517587423324585, "best_so_far": -0.0064347474835813046}
+{"call": 13243, "smiles": "C[NH+]1CCN(C(=O)Nc2ccc(-c3cccc(Cl)c3)cc2)CC1", "score": -1.0450611114501953, "best_so_far": -0.0064347474835813046}
+{"call": 13244, "smiles": "Fc1ccc(-c2cc(NCc3ccc(Cl)cc3)ncn2)cc1", "score": -0.9492136240005493, "best_so_far": -0.0064347474835813046}
+{"call": 13245, "smiles": "Cc1cc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)no1", "score": -0.8975813984870911, "best_so_far": -0.0064347474835813046}
+{"call": 13246, "smiles": "Cc1nc(C(=O)Nc2csc(-c3ccc(Cl)cc3)n2)cs1", "score": -0.6929418444633484, "best_so_far": -0.0064347474835813046}
+{"call": 13247, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)n1", "score": -1.090136170387268, "best_so_far": -0.0064347474835813046}
+{"call": 13248, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)[nH]n2)no1", "score": -1.1762429475784302, "best_so_far": -0.0064347474835813046}
+{"call": 13249, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0566351413726807, "best_so_far": -0.0064347474835813046}
+{"call": 13250, "smiles": "COc1cccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c1", "score": -1.1674607992172241, "best_so_far": -0.0064347474835813046}
+{"call": 13251, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.0272963047027588, "best_so_far": -0.0064347474835813046}
+{"call": 13252, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.0962331295013428, "best_so_far": -0.0064347474835813046}
+{"call": 13253, "smiles": "O=C(NCc1ccccc1)C(=O)N1CCCc2ccccc21", "score": -1.4298847913742065, "best_so_far": -0.0064347474835813046}
+{"call": 13254, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(F)cc3)cc2)CC1", "score": -1.2910224199295044, "best_so_far": -0.0064347474835813046}
+{"call": 13255, "smiles": "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0023086071014404, "best_so_far": -0.0064347474835813046}
+{"call": 13256, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.3576301336288452, "best_so_far": -0.0064347474835813046}
+{"call": 13257, "smiles": "O=CNc1ccc(N2CCOCC2)cc1", "score": -1.7778011560440063, "best_so_far": -0.0064347474835813046}
+{"call": 13258, "smiles": "C[NH+]1CCN(c2ccc(C(=O)N3CCC(CO)CC3)cc2)CC1", "score": -1.1032919883728027, "best_so_far": -0.0064347474835813046}
+{"call": 13259, "smiles": "CCN1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.0670270919799805, "best_so_far": -0.0064347474835813046}
+{"call": 13260, "smiles": "O=C(Nc1ccc(-n2cccn2)cc1)c1cc2ccccc2o1", "score": -1.1932674646377563, "best_so_far": -0.0064347474835813046}
+{"call": 13261, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)o1", "score": -1.0207209587097168, "best_so_far": -0.0064347474835813046}
+{"call": 13262, "smiles": "Cc1csc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)n1", "score": -0.6950836777687073, "best_so_far": -0.0064347474835813046}
+{"call": 13263, "smiles": "Cc1nc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)cs1", "score": -0.854247510433197, "best_so_far": -0.0064347474835813046}
+{"call": 13264, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)o1", "score": -1.2523163557052612, "best_so_far": -0.0064347474835813046}
+{"call": 13265, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(F)cc3)cc2o1", "score": -1.086348533630371, "best_so_far": -0.0064347474835813046}
+{"call": 13266, "smiles": "CCCCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(F)cc1", "score": -1.244657039642334, "best_so_far": -0.0064347474835813046}
+{"call": 13267, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2o1", "score": -0.9471405148506165, "best_so_far": -0.0064347474835813046}
+{"call": 13268, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)CCCC2", "score": -1.1643567085266113, "best_so_far": -0.0064347474835813046}
+{"call": 13269, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3noc(C)n3)cs2)cc1", "score": -0.9293228387832642, "best_so_far": -0.0064347474835813046}
+{"call": 13270, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3nnc(C)s3)cs2)cc1", "score": -0.6891704797744751, "best_so_far": -0.0064347474835813046}
+{"call": 13271, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3nnc(C)s3)cs2)cc1", "score": -0.6621692776679993, "best_so_far": -0.0064347474835813046}
+{"call": 13272, "smiles": "Cc1ccc(-c2nc(C(=O)N3CCOCC4(CCCCC4)C3)cs2)cc1", "score": -0.9533843994140625, "best_so_far": -0.0064347474835813046}
+{"call": 13273, "smiles": "Clc1ccc(C[NH2+]C2CCN(c3ccc(Br)cn3)CC2)cc1", "score": -0.900091826915741, "best_so_far": -0.0064347474835813046}
+{"call": 13274, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2419440746307373, "best_so_far": -0.0064347474835813046}
+{"call": 13275, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(Br)cc3)cn2)cc1", "score": -1.0959866046905518, "best_so_far": -0.0064347474835813046}
+{"call": 13276, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "score": -0.904364824295044, "best_so_far": -0.0064347474835813046}
+{"call": 13277, "smiles": "O=C(Nc1ccc(-c2ccccc2)nn1)c1ccc(Cl)cc1F", "score": -0.761325478553772, "best_so_far": -0.0064347474835813046}
+{"call": 13278, "smiles": "O=C(N[C@H]1CC12CCC2)N1CCN(c2ccccc2)CC1", "score": -1.4333499670028687, "best_so_far": -0.0064347474835813046}
+{"call": 13279, "smiles": "C[C@H]1C[C@@H](NC(=O)c2ccccc2O)CCN1c1ccccc1", "score": -1.1181055307388306, "best_so_far": -0.0064347474835813046}
+{"call": 13280, "smiles": "O=C(Nc1ccc(O)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -1.1682652235031128, "best_so_far": -0.0064347474835813046}
+{"call": 13281, "smiles": "Fc1ccc(C[NH2+][C@H]2CCO[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.1761564016342163, "best_so_far": -0.0064347474835813046}
+{"call": 13282, "smiles": "Clc1ccc(N2CCC([NH2+]Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0145361423492432, "best_so_far": -0.0064347474835813046}
+{"call": 13283, "smiles": "Clc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.1102514266967773, "best_so_far": -0.0064347474835813046}
+{"call": 13284, "smiles": "Brc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -0.9970272183418274, "best_so_far": -0.0064347474835813046}
+{"call": 13285, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.1954947710037231, "best_so_far": -0.0064347474835813046}
+{"call": 13286, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.110668659210205, "best_so_far": -0.0064347474835813046}
+{"call": 13287, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.194513201713562, "best_so_far": -0.0064347474835813046}
+{"call": 13288, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1636250019073486, "best_so_far": -0.0064347474835813046}
+{"call": 13289, "smiles": "C[NH+]1CCC[C@@H](C(=O)Nc2ccc(N3CCCCC3)cc2)CC1", "score": -1.4609688520431519, "best_so_far": -0.0064347474835813046}
+{"call": 13290, "smiles": "C[C@@H]1C[NH2+]CCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.073220133781433, "best_so_far": -0.0064347474835813046}
+{"call": 13291, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.092354655265808, "best_so_far": -0.0064347474835813046}
+{"call": 13292, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1843667030334473, "best_so_far": -0.0064347474835813046}
+{"call": 13293, "smiles": "Cc1nnc(NC(=O)c2csc(-c3ccc(F)cc3)n2)s1", "score": -0.7187066078186035, "best_so_far": -0.0064347474835813046}
+{"call": 13294, "smiles": "Cc1nc(NC(=O)c2csc(-c3ccc(Br)cc3)n2)n[nH]1", "score": -0.5922822952270508, "best_so_far": -0.0064347474835813046}
+{"call": 13295, "smiles": "Cn1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)cn1", "score": -0.9275628924369812, "best_so_far": -0.0064347474835813046}
+{"call": 13296, "smiles": "Cc1nc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cs1", "score": -0.6905986666679382, "best_so_far": -0.0064347474835813046}
+{"call": 13297, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3nnc(C)s3)cs2)cc1", "score": -0.6845705509185791, "best_so_far": -0.0064347474835813046}
+{"call": 13298, "smiles": "Cc1ccc(-c2nc(C(=O)N[C@H]3CC[NH+](C)C3)cs2)cc1", "score": -1.0339115858078003, "best_so_far": -0.0064347474835813046}
+{"call": 13299, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3nnc(C)s3)cs2)cc1", "score": -0.6888774037361145, "best_so_far": -0.0064347474835813046}
+{"call": 13300, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3nnc(C)s3)cs2)cc1", "score": -0.6888685822486877, "best_so_far": -0.0064347474835813046}
+{"call": 13301, "smiles": "Cc1cc(NC(=O)c2csc(-c3ccc(O)cc3)n2)no1", "score": -1.0777348279953003, "best_so_far": -0.0064347474835813046}
+{"call": 13302, "smiles": "Cc1nnc(NC(=O)c2csc(-c3ccc(Br)cc3)n2)s1", "score": -0.6241521239280701, "best_so_far": -0.0064347474835813046}
+{"call": 13303, "smiles": "Cc1nnc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)s1", "score": -0.652082622051239, "best_so_far": -0.0064347474835813046}
+{"call": 13304, "smiles": "Cc1nnc(NC(=O)c2csc(-c3ccc(O)cc3)n2)s1", "score": -0.7425746917724609, "best_so_far": -0.0064347474835813046}
+{"call": 13305, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.264582633972168, "best_so_far": -0.0064347474835813046}
+{"call": 13306, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.1745678186416626, "best_so_far": -0.0064347474835813046}
+{"call": 13307, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.146024227142334, "best_so_far": -0.0064347474835813046}
+{"call": 13308, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0736863613128662, "best_so_far": -0.0064347474835813046}
+{"call": 13309, "smiles": "Cc1nc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Br)cc2)cs1", "score": -0.7467330694198608, "best_so_far": -0.0064347474835813046}
+{"call": 13310, "smiles": "Cc1[nH]c(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)c[nH+]1", "score": -0.9795681238174438, "best_so_far": -0.0064347474835813046}
+{"call": 13311, "smiles": "Cc1[nH]c(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)c[nH+]1", "score": -1.2267450094223022, "best_so_far": -0.0064347474835813046}
+{"call": 13312, "smiles": "Cc1nc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)co1", "score": -0.9912323355674744, "best_so_far": -0.0064347474835813046}
+{"call": 13313, "smiles": "Nc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2010517120361328, "best_so_far": -0.0064347474835813046}
+{"call": 13314, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.078674554824829, "best_so_far": -0.0064347474835813046}
+{"call": 13315, "smiles": "Clc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0116459131240845, "best_so_far": -0.0064347474835813046}
+{"call": 13316, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0807723999023438, "best_so_far": -0.0064347474835813046}
+{"call": 13317, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(C)cc3)cc2)cc1", "score": -1.3795273303985596, "best_so_far": -0.0064347474835813046}
+{"call": 13318, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)cc1", "score": -0.9538522958755493, "best_so_far": -0.0064347474835813046}
+{"call": 13319, "smiles": "Oc1ccc(CNc2cccc(-c3ccc(F)cc3)c2)cc1", "score": -1.288669466972351, "best_so_far": -0.0064347474835813046}
+{"call": 13320, "smiles": "Fc1ccc(-c2cc(NCc3ccc(Br)cc3)ncn2)cc1", "score": -0.9113783240318298, "best_so_far": -0.0064347474835813046}
+{"call": 13321, "smiles": "Cc1nnc(NC(=O)c2csc(-c3ccc(N)cc3)n2)s1", "score": -0.6456423401832581, "best_so_far": -0.0064347474835813046}
+{"call": 13322, "smiles": "NC(=O)c1csc(-c2ccc(F)cc2)n1", "score": -1.3205862045288086, "best_so_far": -0.0064347474835813046}
+{"call": 13323, "smiles": "Cc1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)no1", "score": -0.9668015837669373, "best_so_far": -0.0064347474835813046}
+{"call": 13324, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3cnn(C)c3)cs2)cc1", "score": -0.9988226294517517, "best_so_far": -0.0064347474835813046}
+{"call": 13325, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.9926946759223938, "best_so_far": -0.0064347474835813046}
+{"call": 13326, "smiles": "Cc1ccccc1CC(=O)NC1CCN(c2ccccc2)CC1", "score": -1.3393261432647705, "best_so_far": -0.0064347474835813046}
+{"call": 13327, "smiles": "NC(C(=O)NC1CCN(c2ccccc2)CC1)C1CCCCC1", "score": -1.2363239526748657, "best_so_far": -0.0064347474835813046}
+{"call": 13328, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2cccc(Br)c2)cc1", "score": -1.3635241985321045, "best_so_far": -0.0064347474835813046}
+{"call": 13329, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.072432279586792, "best_so_far": -0.0064347474835813046}
+{"call": 13330, "smiles": "Cc1nn(C)cc1NC(=O)c1ccc(C2CCCC2)cc1", "score": -1.0596197843551636, "best_so_far": -0.0064347474835813046}
+{"call": 13331, "smiles": "Nc1cccc(NC(=O)C(=O)Nc2ccc(Br)cc2)c1", "score": -1.3349462747573853, "best_so_far": -0.0064347474835813046}
+{"call": 13332, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1", "score": -0.7672911286354065, "best_so_far": -0.0064347474835813046}
+{"call": 13333, "smiles": "O=C(NC1CC[NH+](C2CC2)CC1)c1ccc2c(c1)CCN2", "score": -1.0294747352600098, "best_so_far": -0.0064347474835813046}
+{"call": 13334, "smiles": "Cc1ccc(NC(=O)NCc2ccccc2)cc1", "score": -1.685807466506958, "best_so_far": -0.0064347474835813046}
+{"call": 13335, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2F)CC1", "score": -1.0732282400131226, "best_so_far": -0.0064347474835813046}
+{"call": 13336, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -1.037663459777832, "best_so_far": -0.0064347474835813046}
+{"call": 13337, "smiles": "COc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -1.2058650255203247, "best_so_far": -0.0064347474835813046}
+{"call": 13338, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9787923693656921, "best_so_far": -0.0064347474835813046}
+{"call": 13339, "smiles": "NC(=O)c1ccc(NC(=O)c2ccc(F)c(Br)c2)cc1", "score": -0.9586876630783081, "best_so_far": -0.0064347474835813046}
+{"call": 13340, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.3481732606887817, "best_so_far": -0.0064347474835813046}
+{"call": 13341, "smiles": "C=CCC(O)=NC(C)c1ccc(OCc2ccccc2)cc1", "score": -1.5312480926513672, "best_so_far": -0.0064347474835813046}
+{"call": 13342, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2[nH]1", "score": -0.8801454305648804, "best_so_far": -0.0064347474835813046}
+{"call": 13343, "smiles": "Nc1ccc(C(=O)NCC(O)c2ccc(Cl)c(Cl)c2)cc1", "score": -0.9831246137619019, "best_so_far": -0.0064347474835813046}
+{"call": 13344, "smiles": "O=C(Cc1cc(F)c(Cl)cc1F)NCc1ccc(F)cc1", "score": -0.822330117225647, "best_so_far": -0.0064347474835813046}
+{"call": 13345, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1", "score": -1.3868670463562012, "best_so_far": -0.0064347474835813046}
+{"call": 13346, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCOCC2)CC1", "score": -1.1274569034576416, "best_so_far": -0.0064347474835813046}
+{"call": 13347, "smiles": "O=C(COc1ccc(Br)cc1)N[C@@H]1CC12CCCC2", "score": -1.5070148706436157, "best_so_far": -0.0064347474835813046}
+{"call": 13348, "smiles": "CCN1CCN(C(=O)C[NH+]2CCN(c3ccccc3)CC2)CC1", "score": -1.4957493543624878, "best_so_far": -0.0064347474835813046}
+{"call": 13349, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCCN(c2cccc(F)c2)C1", "score": -0.9803951978683472, "best_so_far": -0.0064347474835813046}
+{"call": 13350, "smiles": "CN(C)c1ccc(C(=O)Nc2ccc3c(c2)C[NH2+]C3)cc1", "score": -1.1044387817382812, "best_so_far": -0.0064347474835813046}
+{"call": 13351, "smiles": "Nc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.9858055114746094, "best_so_far": -0.0064347474835813046}
+{"call": 13352, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "score": -1.4435670375823975, "best_so_far": -0.0064347474835813046}
+{"call": 13353, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1ccccc1I", "score": -0.9176092147827148, "best_so_far": -0.0064347474835813046}
+{"call": 13354, "smiles": "Nc1ccc(CNc2ccc(C3CCCCC3)cc2)cc1Br", "score": -1.031002163887024, "best_so_far": -0.0064347474835813046}
+{"call": 13355, "smiles": "CCOc1ccc(NC(=O)Cc2ccccc2F)cc1", "score": -1.5562385320663452, "best_so_far": -0.0064347474835813046}
+{"call": 13356, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.2211190462112427, "best_so_far": -0.0064347474835813046}
+{"call": 13357, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2cccc(Cl)c2)nc1", "score": -0.8382721543312073, "best_so_far": -0.0064347474835813046}
+{"call": 13358, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)on1", "score": -1.1875721216201782, "best_so_far": -0.0064347474835813046}
+{"call": 13359, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(O)cc1", "score": -1.397902488708496, "best_so_far": -0.0064347474835813046}
+{"call": 13360, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2786140441894531, "best_so_far": -0.0064347474835813046}
+{"call": 13361, "smiles": "O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1", "score": -1.3726764917373657, "best_so_far": -0.0064347474835813046}
+{"call": 13362, "smiles": "O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1", "score": -1.2913367748260498, "best_so_far": -0.0064347474835813046}
+{"call": 13363, "smiles": "Nc1ccc(OCC(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.3571313619613647, "best_so_far": -0.0064347474835813046}
+{"call": 13364, "smiles": "O=C(COc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1", "score": -1.2808425426483154, "best_so_far": -0.0064347474835813046}
+{"call": 13365, "smiles": "Cc1ccccc1C[NH+]1CCC(C(=O)N2CC[NH+](C)CC2)CC1", "score": -1.1116763353347778, "best_so_far": -0.0064347474835813046}
+{"call": 13366, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC[C@H](Cc2ccccc2)C1", "score": -0.8991131782531738, "best_so_far": -0.0064347474835813046}
+{"call": 13367, "smiles": "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2O)CC1", "score": -0.9586824178695679, "best_so_far": -0.0064347474835813046}
+{"call": 13368, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.8681871294975281, "best_so_far": -0.0064347474835813046}
+{"call": 13369, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)cn1", "score": -0.9759210348129272, "best_so_far": -0.0064347474835813046}
+{"call": 13370, "smiles": "O=C(Nc1cc(Cl)ccc1F)c1ccc(N2CCOCC2)nc1", "score": -0.8688293099403381, "best_so_far": -0.0064347474835813046}
+{"call": 13371, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)ns1", "score": -1.1107100248336792, "best_so_far": -0.0064347474835813046}
+{"call": 13372, "smiles": "Nc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cc1", "score": -1.1717231273651123, "best_so_far": -0.0064347474835813046}
+{"call": 13373, "smiles": "Cc1cc(C(=O)Nc2ccc(C(N)=O)cc2)ccc1Cl", "score": -1.0466636419296265, "best_so_far": -0.0064347474835813046}
+{"call": 13374, "smiles": "Cc1ccc(CCCNC(=O)c2ccc(F)c(Cl)c2)cc1", "score": -1.088737964630127, "best_so_far": -0.0064347474835813046}
+{"call": 13375, "smiles": "CC(=O)c1ccc(NC(=O)c2ccc(F)c(F)c2)cc1", "score": -1.0908862352371216, "best_so_far": -0.0064347474835813046}
+{"call": 13376, "smiles": "O=C(NC[C@H](O)c1ccc(Br)cc1)c1ccc(Cl)c(F)c1", "score": -0.8632611632347107, "best_so_far": -0.0064347474835813046}
+{"call": 13377, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(C)c1", "score": -1.2096023559570312, "best_so_far": -0.0064347474835813046}
+{"call": 13378, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2525540590286255, "best_so_far": -0.0064347474835813046}
+{"call": 13379, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)c1ccc2cn[nH]c2c1", "score": -1.0410884618759155, "best_so_far": -0.0064347474835813046}
+{"call": 13380, "smiles": "Cc1ccccc1NC(=O)N1CCC([NH+]2CCC[C@H](C)C2)CC1", "score": -1.1650372743606567, "best_so_far": -0.0064347474835813046}
+{"call": 13381, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.2643499374389648, "best_so_far": -0.0064347474835813046}
+{"call": 13382, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.3126155138015747, "best_so_far": -0.0064347474835813046}
+{"call": 13383, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.087017297744751, "best_so_far": -0.0064347474835813046}
+{"call": 13384, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.082570195198059, "best_so_far": -0.0064347474835813046}
+{"call": 13385, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2[nH]1", "score": -0.9646415114402771, "best_so_far": -0.0064347474835813046}
+{"call": 13386, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cc1", "score": -1.154905080795288, "best_so_far": -0.0064347474835813046}
+{"call": 13387, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0878567695617676, "best_so_far": -0.0064347474835813046}
+{"call": 13388, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2650628089904785, "best_so_far": -0.0064347474835813046}
+{"call": 13389, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cc1", "score": -1.4626595973968506, "best_so_far": -0.0064347474835813046}
+{"call": 13390, "smiles": "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.0487215518951416, "best_so_far": -0.0064347474835813046}
+{"call": 13391, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(O)cc2)no1", "score": -1.2062352895736694, "best_so_far": -0.0064347474835813046}
+{"call": 13392, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.143186330795288, "best_so_far": -0.0064347474835813046}
+{"call": 13393, "smiles": "O=C(CCc1ccc(Br)cc1)NCc1ccc(O)c(F)c1", "score": -1.2049381732940674, "best_so_far": -0.0064347474835813046}
+{"call": 13394, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)c2ccc(F)cc2)cc1Br", "score": -0.9898273944854736, "best_so_far": -0.0064347474835813046}
+{"call": 13395, "smiles": "Cc1ccc(NCc2ccc(N3CCOCC3)cc2)cc1C", "score": -1.343004584312439, "best_so_far": -0.0064347474835813046}
+{"call": 13396, "smiles": "Cc1ccc(NC(=O)CCOc2ccc(F)cc2)cc1Cl", "score": -1.2339555025100708, "best_so_far": -0.0064347474835813046}
+{"call": 13397, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1", "score": -1.17827308177948, "best_so_far": -0.0064347474835813046}
+{"call": 13398, "smiles": "Cc1ccc(C(=O)N2CCO[C@@H](Cc3ccccc3)C2)c(C)n1", "score": -1.0826375484466553, "best_so_far": -0.0064347474835813046}
+{"call": 13399, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.1175731420516968, "best_so_far": -0.0064347474835813046}
+{"call": 13400, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(N)c1", "score": -1.142968773841858, "best_so_far": -0.0064347474835813046}
+{"call": 13401, "smiles": "O=C(NC[C@H](O)Cc1ccc(I)cc1)c1ccc(F)cc1", "score": -1.2345149517059326, "best_so_far": -0.0064347474835813046}
+{"call": 13402, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060065031051636, "best_so_far": -0.0064347474835813046}
+{"call": 13403, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.2314412593841553, "best_so_far": -0.0064347474835813046}
+{"call": 13404, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cn1", "score": -1.098852276802063, "best_so_far": -0.0064347474835813046}
+{"call": 13405, "smiles": "O=C(c1ccc(F)cc1F)N1CCC[C@@H](Cc2ccccc2)C1", "score": -1.0015575885772705, "best_so_far": -0.0064347474835813046}
+{"call": 13406, "smiles": "O=C(c1ccc(O)cc1O)N1CCC[C@H](Cc2ccccc2)C1", "score": -1.344649076461792, "best_so_far": -0.0064347474835813046}
+{"call": 13407, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CC[C@H](Cc2ccccc2)C1", "score": -1.202375054359436, "best_so_far": -0.0064347474835813046}
+{"call": 13408, "smiles": "O=C(c1ccc(F)cc1O)N1CCC[C@@H](Cc2ccccc2)C1", "score": -1.197076678276062, "best_so_far": -0.0064347474835813046}
+{"call": 13409, "smiles": "[NH3+][C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)C1", "score": -1.0327247381210327, "best_so_far": -0.0064347474835813046}
+{"call": 13410, "smiles": "C[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccccc3F)CC2)C1", "score": -1.0112110376358032, "best_so_far": -0.0064347474835813046}
+{"call": 13411, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1070115566253662, "best_so_far": -0.0064347474835813046}
+{"call": 13412, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.8728078603744507, "best_so_far": -0.0064347474835813046}
+{"call": 13413, "smiles": "C[C@@H]1CCCN(C(=O)NCc2ccc3c(c2)CCCN3)C1", "score": -1.1430097818374634, "best_so_far": -0.0064347474835813046}
+{"call": 13414, "smiles": "O=C(NCc1ccccc1)c1cc2cc(Cl)c(Cl)cc2s1", "score": -0.7386419773101807, "best_so_far": -0.0064347474835813046}
+{"call": 13415, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2nc(Cl)sc2c1", "score": -0.7595347762107849, "best_so_far": -0.0064347474835813046}
+{"call": 13416, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(O)cc2s1", "score": -1.039720058441162, "best_so_far": -0.0064347474835813046}
+{"call": 13417, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0706902742385864, "best_so_far": -0.0064347474835813046}
+{"call": 13418, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8811681866645813, "best_so_far": -0.0064347474835813046}
+{"call": 13419, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cn1", "score": -1.255717158317566, "best_so_far": -0.0064347474835813046}
+{"call": 13420, "smiles": "Cc1ccc(C(=O)NC2CCN(CC(=O)O)CC2)cc1", "score": -1.5438543558120728, "best_so_far": -0.0064347474835813046}
+{"call": 13421, "smiles": "Cc1cc2sc(C(=O)NCc3ccccc3)cc2cc1F", "score": -0.9598428010940552, "best_so_far": -0.0064347474835813046}
+{"call": 13422, "smiles": "Nc1cc(Cl)c2[nH]c(C(=O)NCc3ccccc3)cc2c1", "score": -0.9141016602516174, "best_so_far": -0.0064347474835813046}
+{"call": 13423, "smiles": "O=C(NCc1ccccc1)c1cc2cc(Cl)c(Cl)cc2o1", "score": -1.0378389358520508, "best_so_far": -0.0064347474835813046}
+{"call": 13424, "smiles": "O=C(NCc1ccccc1)c1cc2cc(F)c(Cl)cc2[nH]1", "score": -0.9275445342063904, "best_so_far": -0.0064347474835813046}
+{"call": 13425, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2o1", "score": -1.0199816226959229, "best_so_far": -0.0064347474835813046}
+{"call": 13426, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(F)cc2[nH]1", "score": -1.0334433317184448, "best_so_far": -0.0064347474835813046}
+{"call": 13427, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2o1", "score": -1.0806450843811035, "best_so_far": -0.0064347474835813046}
+{"call": 13428, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2[nH]1", "score": -1.0628777742385864, "best_so_far": -0.0064347474835813046}
+{"call": 13429, "smiles": "O=C(c1cccc(O)c1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.2402373552322388, "best_so_far": -0.0064347474835813046}
+{"call": 13430, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0748968124389648, "best_so_far": -0.0064347474835813046}
+{"call": 13431, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.154692530632019, "best_so_far": -0.0064347474835813046}
+{"call": 13432, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.028612732887268, "best_so_far": -0.0064347474835813046}
+{"call": 13433, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.836292028427124, "best_so_far": -0.0064347474835813046}
+{"call": 13434, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0850471258163452, "best_so_far": -0.0064347474835813046}
+{"call": 13435, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(I)cc2)CC1", "score": -0.9202500581741333, "best_so_far": -0.0064347474835813046}
+{"call": 13436, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8964280486106873, "best_so_far": -0.0064347474835813046}
+{"call": 13437, "smiles": "Cc1ccc(C(=O)NC[C@H](O)c2ccc(F)cc2)cc1F", "score": -1.055303931236267, "best_so_far": -0.0064347474835813046}
+{"call": 13438, "smiles": "O=C(NC[C@H](O)c1ccc(F)cc1)c1ccc(Br)c(F)c1", "score": -1.0330744981765747, "best_so_far": -0.0064347474835813046}
+{"call": 13439, "smiles": "Cc1ccc([C@@H](O)CNC(=O)c2ccc(F)c(F)c2)cc1", "score": -1.0750102996826172, "best_so_far": -0.0064347474835813046}
+{"call": 13440, "smiles": "O=C(NC[C@@H](O)c1ccc(Br)cc1)c1ccc(Cl)c(F)c1", "score": -0.8641127943992615, "best_so_far": -0.0064347474835813046}
+{"call": 13441, "smiles": "O=C(c1ccc(F)cc1F)N1CCC[C@@H](Cc2ccccc2)C1", "score": -1.0034306049346924, "best_so_far": -0.0064347474835813046}
+{"call": 13442, "smiles": "Cc1cc(N)ccc1C(=O)N1CCC[C@H](Cc2ccccc2)C1", "score": -1.0986032485961914, "best_so_far": -0.0064347474835813046}
+{"call": 13443, "smiles": "O=C(c1ccc(F)cc1F)N1CCC[C@@H](Cc2ccccc2)C1", "score": -0.9723541140556335, "best_so_far": -0.0064347474835813046}
+{"call": 13444, "smiles": "Nc1cc(F)ccc1C(=O)N1CCC[C@@H](Cc2ccccc2)C1", "score": -1.0181736946105957, "best_so_far": -0.0064347474835813046}
+{"call": 13445, "smiles": "C[C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3ccccc3F)CC2)C1", "score": -1.0102635622024536, "best_so_far": -0.0064347474835813046}
+{"call": 13446, "smiles": "[NH3+]C1CCC(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)CC1", "score": -0.9260042905807495, "best_so_far": -0.0064347474835813046}
+{"call": 13447, "smiles": "O=C(C1CCC(O)CC1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -1.14121413230896, "best_so_far": -0.0064347474835813046}
+{"call": 13448, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)C2CC[NH+](C)CC2)CC1", "score": -1.1283377408981323, "best_so_far": -0.0064347474835813046}
+{"call": 13449, "smiles": "C[NH+]1CCC[C@H](C(=O)N2CC[NH+](Cc3ccccc3F)CC2)C1", "score": -1.056760549545288, "best_so_far": -0.0064347474835813046}
+{"call": 13450, "smiles": "C[NH+]1CCC(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)CC1", "score": -1.0523489713668823, "best_so_far": -0.0064347474835813046}
+{"call": 13451, "smiles": "C[NH+]1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)C1", "score": -0.9752119183540344, "best_so_far": -0.0064347474835813046}
+{"call": 13452, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)C2CC[NH+](C)CC2)CC1", "score": -1.1160718202590942, "best_so_far": -0.0064347474835813046}
+{"call": 13453, "smiles": "CC(N)(CC(=O)NCC1CCCCC1)Cc1ccccc1", "score": -1.5918751955032349, "best_so_far": -0.0064347474835813046}
+{"call": 13454, "smiles": "O=C(c1ccccc1Br)N1CCC(Nc2ccc(F)cc2)CC1", "score": -0.9983896017074585, "best_so_far": -0.0064347474835813046}
+{"call": 13455, "smiles": "C[C@@H](NC(=O)c1ccc2c(c1)CCN2)c1ccc(Cl)cc1", "score": -0.9183523058891296, "best_so_far": -0.0064347474835813046}
+{"call": 13456, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9175751805305481, "best_so_far": -0.0064347474835813046}
+{"call": 13457, "smiles": "Cc1ccc(OCC(=O)N[C@H]2C[C@@H]2C2CCOCC2)cc1", "score": -1.5332300662994385, "best_so_far": -0.0064347474835813046}
+{"call": 13458, "smiles": "Cc1ncccc1C(=O)N[C@H]1CCCO[C@H]1c1ccc(Br)cc1", "score": -0.987359881401062, "best_so_far": -0.0064347474835813046}
+{"call": 13459, "smiles": "Cc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1F", "score": -1.2530291080474854, "best_so_far": -0.0064347474835813046}
+{"call": 13460, "smiles": "Cc1cc(C(=O)N2CCC3(CC2)CN(c2ccc(F)cc2)C3)n[nH]1", "score": -0.8467321991920471, "best_so_far": -0.0064347474835813046}
+{"call": 13461, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(Cl)nc1", "score": -1.3290761709213257, "best_so_far": -0.0064347474835813046}
+{"call": 13462, "smiles": "CC(C)(CC(=O)NCc1ccc(F)cc1)c1ccccc1", "score": -1.5326203107833862, "best_so_far": -0.0064347474835813046}
+{"call": 13463, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nc[nH]c2c1", "score": -0.7484726309776306, "best_so_far": -0.0064347474835813046}
+{"call": 13464, "smiles": "CN1C[C@H](Cc2ccccc2)N(Cc2ccccc2)C1=O", "score": -1.5267194509506226, "best_so_far": -0.0064347474835813046}
+{"call": 13465, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(N)c1", "score": -1.1200816631317139, "best_so_far": -0.0064347474835813046}
+{"call": 13466, "smiles": "Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0097850561141968, "best_so_far": -0.0064347474835813046}
+{"call": 13467, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2F)C[C@@H]1C", "score": -0.67339026927948, "best_so_far": -0.0064347474835813046}
+{"call": 13468, "smiles": "Cc1ccc(F)c(NC(=O)N2CCO[C@H](c3ccccc3)C2)c1", "score": -1.1886100769042969, "best_so_far": -0.0064347474835813046}
+{"call": 13469, "smiles": "Cc1cccc(NC(=O)NCc2ccccc2)c1", "score": -1.6860564947128296, "best_so_far": -0.0064347474835813046}
+{"call": 13470, "smiles": "Cc1cccc(N2CC[C@H](NC(=O)c3ccccc3)C2=O)c1", "score": -1.217430591583252, "best_so_far": -0.0064347474835813046}
+{"call": 13471, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.1932157278060913, "best_so_far": -0.0064347474835813046}
+{"call": 13472, "smiles": "O=C(NC1CCC(F)(F)CC1)c1ccc(C(F)(F)F)cc1", "score": -0.9269880652427673, "best_so_far": -0.0064347474835813046}
+{"call": 13473, "smiles": "CN(C)c1cccc(C(=O)N2CCN(C3CCOCC3)CC2)c1", "score": -1.1124528646469116, "best_so_far": -0.0064347474835813046}
+{"call": 13474, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1cc2ccccc2o1", "score": -1.336476445198059, "best_so_far": -0.0064347474835813046}
+{"call": 13475, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0397337675094604, "best_so_far": -0.0064347474835813046}
+{"call": 13476, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0705842971801758, "best_so_far": -0.0064347474835813046}
+{"call": 13477, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(C)c1", "score": -1.2152928113937378, "best_so_far": -0.0064347474835813046}
+{"call": 13478, "smiles": "C[NH+]1CCN(C(=O)Cc2ccc(Oc3ccccc3)cc2)CC1", "score": -1.517335295677185, "best_so_far": -0.0064347474835813046}
+{"call": 13479, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9539223313331604, "best_so_far": -0.0064347474835813046}
+{"call": 13480, "smiles": "O=C(NCc1ccccc1Cl)c1cc2c([nH]c1=O)CCCC2", "score": -0.7713261246681213, "best_so_far": -0.0064347474835813046}
+{"call": 13481, "smiles": "O=C(NC1CCCCC1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.1443800926208496, "best_so_far": -0.0064347474835813046}
+{"call": 13482, "smiles": "CC(C)[C@@H](C[NH3+])C(=O)Nc1cnn(Cc2ccccc2)c1", "score": -1.3684990406036377, "best_so_far": -0.0064347474835813046}
+{"call": 13483, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CC(=O)N[C@H]1c1ccccc1", "score": -1.1593493223190308, "best_so_far": -0.0064347474835813046}
+{"call": 13484, "smiles": "Cc1cccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0872825384140015, "best_so_far": -0.0064347474835813046}
+{"call": 13485, "smiles": "CC(C)c1nocc1C(=O)NCc1ccccc1", "score": -1.5738499164581299, "best_so_far": -0.0064347474835813046}
+{"call": 13486, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(C(C)C)C2=O)cc1Cl", "score": -0.773541271686554, "best_so_far": -0.0064347474835813046}
+{"call": 13487, "smiles": "CC(C)n1ccc(NC(=O)[C@H]2CCc3cnn(C)c3C2)n1", "score": -0.6657091975212097, "best_so_far": -0.0064347474835813046}
+{"call": 13488, "smiles": "CC(C)NC(=O)NCc1ccc(F)c(Br)c1", "score": -1.2125718593597412, "best_so_far": -0.0064347474835813046}
+{"call": 13489, "smiles": "CC(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C1", "score": -0.8965542316436768, "best_so_far": -0.0064347474835813046}
+{"call": 13490, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(O)c(F)c3)CC2)ccc1Br", "score": -0.4832627475261688, "best_so_far": -0.0064347474835813046}
+{"call": 13491, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CCc2sccc2C1", "score": -0.8884737491607666, "best_so_far": -0.0064347474835813046}
+{"call": 13492, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.404064804315567, "best_so_far": -0.0064347474835813046}
+{"call": 13493, "smiles": "Cn1ccc2ccc(C(=O)NCc3ccc(Br)cc3)cc21", "score": -1.0093307495117188, "best_so_far": -0.0064347474835813046}
+{"call": 13494, "smiles": "O=C(NCc1ccccc1O)N[C@@H]1CC12CCC2", "score": -1.6706032752990723, "best_so_far": -0.0064347474835813046}
+{"call": 13495, "smiles": "Cn1cc(C(=O)NCc2ccc(N)cn2)c2ccccc21", "score": -0.9611650705337524, "best_so_far": -0.0064347474835813046}
+{"call": 13496, "smiles": "Cc1ccccc1NC(=O)NCc1ccn(C)n1", "score": -1.5927183628082275, "best_so_far": -0.0064347474835813046}
+{"call": 13497, "smiles": "O=C(C1CC1)N1CCC2(CC1)C[NH+](Cc1ccccc1)C2", "score": -1.5242549180984497, "best_so_far": -0.0064347474835813046}
+{"call": 13498, "smiles": "Cc1ccc(CNC(=O)N2CCC3(CCCO3)CC2)cc1", "score": -1.5610870122909546, "best_so_far": -0.0064347474835813046}
+{"call": 13499, "smiles": "Cc1ccccc1C(=O)N1CCC2(CC1)CN(c1ccccc1)C2=O", "score": -0.9412638545036316, "best_so_far": -0.0064347474835813046}
+{"call": 13500, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.9077240824699402, "best_so_far": -0.0064347474835813046}
+{"call": 13501, "smiles": "C[C@@H]1CCN(C(=O)C(=O)NCc2ccccc2)C[C@@H]1C", "score": -1.3824504613876343, "best_so_far": -0.0064347474835813046}
+{"call": 13502, "smiles": "O=C(C(O)COCc1ccccc1)N1CCCC2CCCCC21", "score": -1.3199825286865234, "best_so_far": -0.0064347474835813046}
+{"call": 13503, "smiles": "Cc1cc(CNc2ccc(-c3ccccc3)cc2)ccc1Cl", "score": -1.183774709701538, "best_so_far": -0.0064347474835813046}
+{"call": 13504, "smiles": "c1ccc(Cc2ncc3c(n2)CC[NH+](Cc2ccccc2)C3)cc1", "score": -1.0481302738189697, "best_so_far": -0.0064347474835813046}
+{"call": 13505, "smiles": "CCCNC(=O)N1CCOC[C@@H]1c1ccc(OC)cc1", "score": -1.5629494190216064, "best_so_far": -0.0064347474835813046}
+{"call": 13506, "smiles": "COc1ccc(NC(=O)c2ccc3c(c2)CC(C)O3)cc1", "score": -1.300096035003662, "best_so_far": -0.0064347474835813046}
+{"call": 13507, "smiles": "COc1ccc(CNC(=O)N2CCCOC[C@@H]2C)cc1", "score": -1.573725700378418, "best_so_far": -0.0064347474835813046}
+{"call": 13508, "smiles": "COc1ccc(CNC(=O)c2ccc(Cl)s2)cc1", "score": -1.4440749883651733, "best_so_far": -0.0064347474835813046}
+{"call": 13509, "smiles": "CC(=O)c1ccc(NC(=O)c2ccc(F)c(C)c2)cc1", "score": -1.1640113592147827, "best_so_far": -0.0064347474835813046}
+{"call": 13510, "smiles": "Cc1cc(C(=O)Nc2ccc(C(=O)[O-])cc2)ccc1F", "score": -1.1788225173950195, "best_so_far": -0.0064347474835813046}
+{"call": 13511, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NC3CCCCCC3)cc2)CC1", "score": -1.2787567377090454, "best_so_far": -0.0064347474835813046}
+{"call": 13512, "smiles": "CC(C)(C)c1ccc(NC(=O)[C@H]2CCCC(=O)C2)cc1", "score": -1.2992055416107178, "best_so_far": -0.0064347474835813046}
+{"call": 13513, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9553083777427673, "best_so_far": -0.0064347474835813046}
+{"call": 13514, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.102311611175537, "best_so_far": -0.0064347474835813046}
+{"call": 13515, "smiles": "O=C(N[C@H]1CCO[C@H](c2cccc(F)c2)C1)c1ccccc1Cl", "score": -1.1133824586868286, "best_so_far": -0.0064347474835813046}
+{"call": 13516, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(N)c1", "score": -1.1103060245513916, "best_so_far": -0.0064347474835813046}
+{"call": 13517, "smiles": "O=C(c1ccc(Br)c(Cl)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.2816987931728363, "best_so_far": -0.0064347474835813046}
+{"call": 13518, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.40577027201652527, "best_so_far": -0.0064347474835813046}
+{"call": 13519, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41829434037208557, "best_so_far": -0.0064347474835813046}
+{"call": 13520, "smiles": "Cc1ccc(C(=O)N2[C@@H](c3ccc(F)cc3)COC[C@@H]2C)cc1C", "score": -0.7401973605155945, "best_so_far": -0.0064347474835813046}
+{"call": 13521, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5455957055091858, "best_so_far": -0.0064347474835813046}
+{"call": 13522, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.418849378824234, "best_so_far": -0.0064347474835813046}
+{"call": 13523, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4182720184326172, "best_so_far": -0.0064347474835813046}
+{"call": 13524, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.43963727355003357, "best_so_far": -0.0064347474835813046}
+{"call": 13525, "smiles": "CC(C)[NH+]1CCCC[C@H]1CNC(=O)[C@@H]1CCSC1", "score": -1.348476529121399, "best_so_far": -0.0064347474835813046}
+{"call": 13526, "smiles": "CC(C)c1nsc(NC(=O)N2CCc3cnn(C)c3C2)n1", "score": -0.5296562910079956, "best_so_far": -0.0064347474835813046}
+{"call": 13527, "smiles": "CC(C)n1cc(NC(=O)N2CCc3cnn(C)c3C2)cn1", "score": -0.8367966413497925, "best_so_far": -0.0064347474835813046}
+{"call": 13528, "smiles": "CC(C)n1ncc2c1C[C@@H](NC=O)CC2", "score": -1.331897258758545, "best_so_far": -0.0064347474835813046}
+{"call": 13529, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(C(C)C)C2=O)cc1Br", "score": -0.7452266812324524, "best_so_far": -0.0064347474835813046}
+{"call": 13530, "smiles": "CC(C)N1CC[C@H](NC(=O)c2ccc(Cl)c(F)c2)C1=O", "score": -0.7116802930831909, "best_so_far": -0.0064347474835813046}
+{"call": 13531, "smiles": "CC(C)N1CC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1=O", "score": -0.654879629611969, "best_so_far": -0.0064347474835813046}
+{"call": 13532, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(Br)c(F)c2)[C@H](C)C1", "score": -0.7242089509963989, "best_so_far": -0.0064347474835813046}
+{"call": 13533, "smiles": "C[C@H](O)CNC(=O)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.9936643242835999, "best_so_far": -0.0064347474835813046}
+{"call": 13534, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(O)c(O)c2)CC1", "score": -1.292301058769226, "best_so_far": -0.0064347474835813046}
+{"call": 13535, "smiles": "O=C(NCc1ccc(F)c(I)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7780091762542725, "best_so_far": -0.0064347474835813046}
+{"call": 13536, "smiles": "Cc1cc(C(=O)Nc2nc(C3CCCC3)cs2)ccc1Cl", "score": -0.8379226326942444, "best_so_far": -0.0064347474835813046}
+{"call": 13537, "smiles": "Nc1cc(CNC(=O)c2cc3ccccc3o2)ccc1O", "score": -1.195142149925232, "best_so_far": -0.0064347474835813046}
+{"call": 13538, "smiles": "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(F)c1", "score": -0.8276063799858093, "best_so_far": -0.0064347474835813046}
+{"call": 13539, "smiles": "O=C(NCc1ccc(F)c(O)c1)c1ccc2cc[nH]c2c1", "score": -1.0884969234466553, "best_so_far": -0.0064347474835813046}
+{"call": 13540, "smiles": "Cc1cc(CNC(=O)c2cc3cnccc3o2)ccc1Br", "score": -0.9541187882423401, "best_so_far": -0.0064347474835813046}
+{"call": 13541, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0832204818725586, "best_so_far": -0.0064347474835813046}
+{"call": 13542, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0927311182022095, "best_so_far": -0.0064347474835813046}
+{"call": 13543, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1cc(-c2ccccc2)[nH]n1", "score": -1.0061184167861938, "best_so_far": -0.0064347474835813046}
+{"call": 13544, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8387225270271301, "best_so_far": -0.0064347474835813046}
+{"call": 13545, "smiles": "Cc1noc(C)c1C(=O)N1CCC2(CC1)CC(c1ccccc1)C2", "score": -0.9209780097007751, "best_so_far": -0.0064347474835813046}
+{"call": 13546, "smiles": "O=C1CCC2(CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)N1", "score": -1.1514875888824463, "best_so_far": -0.0064347474835813046}
+{"call": 13547, "smiles": "O=C1CCC2(CCN(C(=O)C3CCC(c4ccccc4)CC3)CC2)N1", "score": -1.0542113780975342, "best_so_far": -0.0064347474835813046}
+{"call": 13548, "smiles": "O=C1CCCC2(CCN(C(=O)c3c[nH]nc3-c3ccccc3)CC2)N1", "score": -0.9309841394424438, "best_so_far": -0.0064347474835813046}
+{"call": 13549, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.48059171438217163, "best_so_far": -0.0064347474835813046}
+{"call": 13550, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4423385560512543, "best_so_far": -0.0064347474835813046}
+{"call": 13551, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5453703999519348, "best_so_far": -0.0064347474835813046}
+{"call": 13552, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4182971715927124, "best_so_far": -0.0064347474835813046}
+{"call": 13553, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.2724149227142334, "best_so_far": -0.0064347474835813046}
+{"call": 13554, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41312697529792786, "best_so_far": -0.0064347474835813046}
+{"call": 13555, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.17077164351940155, "best_so_far": -0.0064347474835813046}
+{"call": 13556, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.35565176606178284, "best_so_far": -0.0064347474835813046}
+{"call": 13557, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.551699161529541, "best_so_far": -0.0064347474835813046}
+{"call": 13558, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3873518407344818, "best_so_far": -0.0064347474835813046}
+{"call": 13559, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4147004187107086, "best_so_far": -0.0064347474835813046}
+{"call": 13560, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.27576524019241333, "best_so_far": -0.0064347474835813046}
+{"call": 13561, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210513234138489, "best_so_far": -0.0064347474835813046}
+{"call": 13562, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1N", "score": -0.5050193667411804, "best_so_far": -0.0064347474835813046}
+{"call": 13563, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.48042306303977966, "best_so_far": -0.0064347474835813046}
+{"call": 13564, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5708634853363037, "best_so_far": -0.0064347474835813046}
+{"call": 13565, "smiles": "O=C(c1ccc(F)c(Br)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3305750787258148, "best_so_far": -0.0064347474835813046}
+{"call": 13566, "smiles": "O=CN1CCN(c2ccc(F)c(F)c2)CC1", "score": -1.5334800481796265, "best_so_far": -0.0064347474835813046}
+{"call": 13567, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.417486310005188, "best_so_far": -0.0064347474835813046}
+{"call": 13568, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.3490326702594757, "best_so_far": -0.0064347474835813046}
+{"call": 13569, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5765973329544067, "best_so_far": -0.0064347474835813046}
+{"call": 13570, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4131526052951813, "best_so_far": -0.0064347474835813046}
+{"call": 13571, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5733930468559265, "best_so_far": -0.0064347474835813046}
+{"call": 13572, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42105281352996826, "best_so_far": -0.0064347474835813046}
+{"call": 13573, "smiles": "CC(C)n1ncc2c1C[C@H](C(=O)Nc1ccn(C)n1)CC2", "score": -0.7196633815765381, "best_so_far": -0.0064347474835813046}
+{"call": 13574, "smiles": "CC(C)c1nnc(NC(=O)N2CCc3nn(C)cc3C2)s1", "score": -0.4912089705467224, "best_so_far": -0.0064347474835813046}
+{"call": 13575, "smiles": "Cc1cnc(NC(=O)[C@H]2CCc3cnn(C(C)C)c3C2)s1", "score": -0.5699023008346558, "best_so_far": -0.0064347474835813046}
+{"call": 13576, "smiles": "Cc1cc2c(s1)CC[C@H](C(=O)Nc1ccn(C(C)C)n1)C2", "score": -0.6500375270843506, "best_so_far": -0.0064347474835813046}
+{"call": 13577, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1O", "score": -0.6910161375999451, "best_so_far": -0.0064347474835813046}
+{"call": 13578, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.43861645460128784, "best_so_far": -0.0064347474835813046}
+{"call": 13579, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5163242220878601, "best_so_far": -0.0064347474835813046}
+{"call": 13580, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5453563928604126, "best_so_far": -0.0064347474835813046}
+{"call": 13581, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "score": -1.0690745115280151, "best_so_far": -0.0064347474835813046}
+{"call": 13582, "smiles": "CC(C)c1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cc1", "score": -1.201997995376587, "best_so_far": -0.0064347474835813046}
+{"call": 13583, "smiles": "O=C(NC1CCN(c2ccccc2Br)CC1)c1ccc(F)cc1", "score": -0.9743058085441589, "best_so_far": -0.0064347474835813046}
+{"call": 13584, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.1111783981323242, "best_so_far": -0.0064347474835813046}
+{"call": 13585, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H]([C@@H]3CCCC[NH+]3C)C2)cc1", "score": -1.0747909545898438, "best_so_far": -0.0064347474835813046}
+{"call": 13586, "smiles": "Oc1ccc(N2CCC(NCc3ccc(F)cc3)CC2)cc1", "score": -1.3969032764434814, "best_so_far": -0.0064347474835813046}
+{"call": 13587, "smiles": "O=CN1CCC[C@H]1Cc1ccccc1", "score": -1.8182165622711182, "best_so_far": -0.0064347474835813046}
+{"call": 13588, "smiles": "C[NH+]1CCC(CNC(=O)N2CCCC3(CCCC3)C2)CC1", "score": -1.5147674083709717, "best_so_far": -0.0064347474835813046}
+{"call": 13589, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "score": -0.9365764856338501, "best_so_far": -0.0064347474835813046}
+{"call": 13590, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(F)c1F", "score": -0.4486759305000305, "best_so_far": -0.0064347474835813046}
+{"call": 13591, "smiles": "Cc1ccc(C(=O)Nc2cccc(-c3ccccc3)c2)c(O)c1", "score": -1.3193351030349731, "best_so_far": -0.0064347474835813046}
+{"call": 13592, "smiles": "CC1(C)CN(c2ccc(NCc3ccccc3)cc2)CCO1", "score": -1.5539692640304565, "best_so_far": -0.0064347474835813046}
+{"call": 13593, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.012650489807129, "best_so_far": -0.0064347474835813046}
+{"call": 13594, "smiles": "CC1(C)CC(C(=O)N[C@H]2CCCN(c3ccccn3)C2)C1", "score": -1.3987746238708496, "best_so_far": -0.0064347474835813046}
+{"call": 13595, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2358163595199585, "best_so_far": -0.0064347474835813046}
+{"call": 13596, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)N1CCC[NH2+]CC1", "score": -1.2736202478408813, "best_so_far": -0.0064347474835813046}
+{"call": 13597, "smiles": "[NH3+]CCCc1ccc(NC(=O)N2CCC3(CC2)OCCO3)cc1", "score": -1.527528166770935, "best_so_far": -0.0064347474835813046}
+{"call": 13598, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2s1", "score": -0.8855314254760742, "best_so_far": -0.0064347474835813046}
+{"call": 13599, "smiles": "CC(=O)N1CCC(NC(=O)Cc2ccc(Br)cc2)CC1", "score": -1.2438842058181763, "best_so_far": -0.0064347474835813046}
+{"call": 13600, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOC3=O)cc2)nn1", "score": -1.187590479850769, "best_so_far": -0.0064347474835813046}
+{"call": 13601, "smiles": "COc1ccc([C@@H]2CCC[NH+]2Cc2ccc(Cl)c(F)c2)cc1", "score": -0.9447041749954224, "best_so_far": -0.0064347474835813046}
+{"call": 13602, "smiles": "Cc1noc(C)c1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9469873905181885, "best_so_far": -0.0064347474835813046}
+{"call": 13603, "smiles": "Cc1ccc(OCC2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.4132120609283447, "best_so_far": -0.0064347474835813046}
+{"call": 13604, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.8896231651306152, "best_so_far": -0.0064347474835813046}
+{"call": 13605, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2cccc(Br)c2)CC1", "score": -0.909457266330719, "best_so_far": -0.0064347474835813046}
+{"call": 13606, "smiles": "O=C(C[NH+]1CCOCC1)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.3298840522766113, "best_so_far": -0.0064347474835813046}
+{"call": 13607, "smiles": "C[C@@]1([NH+]2CCCC2)CCN(C(=O)Nc2ccc(Cl)cc2)C1", "score": -1.2578612565994263, "best_so_far": -0.0064347474835813046}
+{"call": 13608, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.2849411964416504, "best_so_far": -0.0064347474835813046}
+{"call": 13609, "smiles": "O=C(Nc1ccc(-c2ccccc2)nc1)c1ccc(F)cc1Cl", "score": -0.8740147948265076, "best_so_far": -0.0064347474835813046}
+{"call": 13610, "smiles": "Cc1cccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.2045824527740479, "best_so_far": -0.0064347474835813046}
+{"call": 13611, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)nn2)cc1", "score": -0.9296386241912842, "best_so_far": -0.0064347474835813046}
+{"call": 13612, "smiles": "O=C1N[C@H](CC2CCC2)N1CCCCc1ccc(Cl)cc1", "score": -1.3313740491867065, "best_so_far": -0.0064347474835813046}
+{"call": 13613, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.1544098854064941, "best_so_far": -0.0064347474835813046}
+{"call": 13614, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8733812570571899, "best_so_far": -0.0064347474835813046}
+{"call": 13615, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.028336524963379, "best_so_far": -0.0064347474835813046}
+{"call": 13616, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0820715427398682, "best_so_far": -0.0064347474835813046}
+{"call": 13617, "smiles": "Cc1ccc(NC(=O)c2ccccc2N2CCCC2=O)cn1", "score": -1.2001391649246216, "best_so_far": -0.0064347474835813046}
+{"call": 13618, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0733295679092407, "best_so_far": -0.0064347474835813046}
+{"call": 13619, "smiles": "Cc1cccnc1C(=O)N[C@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0323454141616821, "best_so_far": -0.0064347474835813046}
+{"call": 13620, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0324962139129639, "best_so_far": -0.0064347474835813046}
+{"call": 13621, "smiles": "Nc1ccc(C[NH+]2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "score": -1.2098299264907837, "best_so_far": -0.0064347474835813046}
+{"call": 13622, "smiles": "Cc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "score": -1.4427751302719116, "best_so_far": -0.0064347474835813046}
+{"call": 13623, "smiles": "Cc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.2808173894882202, "best_so_far": -0.0064347474835813046}
+{"call": 13624, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.286780595779419, "best_so_far": -0.0064347474835813046}
+{"call": 13625, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2[nH]1", "score": -1.0628681182861328, "best_so_far": -0.0064347474835813046}
+{"call": 13626, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.2471566200256348, "best_so_far": -0.0064347474835813046}
+{"call": 13627, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -0.9992971420288086, "best_so_far": -0.0064347474835813046}
+{"call": 13628, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9437063932418823, "best_so_far": -0.0064347474835813046}
+{"call": 13629, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.102803349494934, "best_so_far": -0.0064347474835813046}
+{"call": 13630, "smiles": "O=C(N[C@H]1CCC[C@@H]1c1ncn[nH]1)c1ccc(Cl)c(F)c1", "score": -0.7214449048042297, "best_so_far": -0.0064347474835813046}
+{"call": 13631, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.1035258769989014, "best_so_far": -0.0064347474835813046}
+{"call": 13632, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1698265075683594, "best_so_far": -0.0064347474835813046}
+{"call": 13633, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1", "score": -0.9668384194374084, "best_so_far": -0.0064347474835813046}
+{"call": 13634, "smiles": "O=C(NC1(c2ccc(F)cc2)CCC1)c1ccc(Cl)nc1", "score": -1.0346134901046753, "best_so_far": -0.0064347474835813046}
+{"call": 13635, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.2709943056106567, "best_so_far": -0.0064347474835813046}
+{"call": 13636, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)C1CCCCC1", "score": -1.0384960174560547, "best_so_far": -0.0064347474835813046}
+{"call": 13637, "smiles": "CC[C@H]1CCCN1C(=O)NCc1ccc(I)cc1", "score": -1.329560399055481, "best_so_far": -0.0064347474835813046}
+{"call": 13638, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccccc1-c1ccc(Cl)cc1", "score": -0.889381468296051, "best_so_far": -0.0064347474835813046}
+{"call": 13639, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.0972157716751099, "best_so_far": -0.0064347474835813046}
+{"call": 13640, "smiles": "Cc1cc(N)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.1586164236068726, "best_so_far": -0.0064347474835813046}
+{"call": 13641, "smiles": "CC(C)C(C)C(=O)c1ccc(OCc2ccccc2)cc1", "score": -1.4691051244735718, "best_so_far": -0.0064347474835813046}
+{"call": 13642, "smiles": "Cc1cocc1C(=O)Nc1ccc(N2CCCCC2=O)cc1", "score": -1.327620029449463, "best_so_far": -0.0064347474835813046}
+{"call": 13643, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0810116529464722, "best_so_far": -0.0064347474835813046}
+{"call": 13644, "smiles": "CCCCc1ccc(C(=O)N2CCC[C@@H]2c2noc(C)n2)cc1", "score": -1.1296969652175903, "best_so_far": -0.0064347474835813046}
+{"call": 13645, "smiles": "CC[C@H](C)C(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -0.8964144587516785, "best_so_far": -0.0064347474835813046}
+{"call": 13646, "smiles": "O=C(N[C@H]1CCN(C2CC2)C1=O)c1ccc(F)c(F)c1", "score": -0.8011274337768555, "best_so_far": -0.0064347474835813046}
+{"call": 13647, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -0.9826787114143372, "best_so_far": -0.0064347474835813046}
+{"call": 13648, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0133941173553467, "best_so_far": -0.0064347474835813046}
+{"call": 13649, "smiles": "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6820343136787415, "best_so_far": -0.0064347474835813046}
+{"call": 13650, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1", "score": -1.0321714878082275, "best_so_far": -0.0064347474835813046}
+{"call": 13651, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1", "score": -0.9382073879241943, "best_so_far": -0.0064347474835813046}
+{"call": 13652, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.7998136281967163, "best_so_far": -0.0064347474835813046}
+{"call": 13653, "smiles": "Cc1ccc(N)cc1NC(=O)c1ccccc1-c1ccccc1", "score": -1.0660011768341064, "best_so_far": -0.0064347474835813046}
+{"call": 13654, "smiles": "Cc1ccc(NC(=O)c2ccccc2-c2ccccc2O)cc1", "score": -1.144019365310669, "best_so_far": -0.0064347474835813046}
+{"call": 13655, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccccc1-c1ccccc1", "score": -1.0636612176895142, "best_so_far": -0.0064347474835813046}
+{"call": 13656, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccccc1N1CCCC1=O", "score": -0.9958766102790833, "best_so_far": -0.0064347474835813046}
+{"call": 13657, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2o1", "score": -1.019972801208496, "best_so_far": -0.0064347474835813046}
+{"call": 13658, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(O)cc3)ccc2o1", "score": -1.195064902305603, "best_so_far": -0.0064347474835813046}
+{"call": 13659, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(Br)cc2[nH]1", "score": -1.1761871576309204, "best_so_far": -0.0064347474835813046}
+{"call": 13660, "smiles": "Cc1ccc(C(=O)NCc2cc3cc(F)ccc3[nH]2)cc1", "score": -1.209220290184021, "best_so_far": -0.0064347474835813046}
+{"call": 13661, "smiles": "CCCCNC(=O)c1ccc(C[NH+]2CC[NH2+]CC2)cc1", "score": -1.6536741256713867, "best_so_far": -0.0064347474835813046}
+{"call": 13662, "smiles": "CC1(C)CC(NC(=O)c2ccc(C(F)(F)F)cc2)C1", "score": -1.1178555488586426, "best_so_far": -0.0064347474835813046}
+{"call": 13663, "smiles": "CC(C)(C)c1ccc(C(=O)N[C@@H]2CCNC(=O)C2)cc1", "score": -1.2776929140090942, "best_so_far": -0.0064347474835813046}
+{"call": 13664, "smiles": "O=C(O)c1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1", "score": -1.1476495265960693, "best_so_far": -0.0064347474835813046}
+{"call": 13665, "smiles": "O=C(N[C@H]1CCC[C@@H](O)C1)c1ccc(-c2ccccc2F)cc1", "score": -1.0892268419265747, "best_so_far": -0.0064347474835813046}
+{"call": 13666, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1O", "score": -1.15059494972229, "best_so_far": -0.0064347474835813046}
+{"call": 13667, "smiles": "O=C(Nc1ccc(Cl)cn1)c1ccc(N2CCCC2=O)cc1", "score": -0.9752956032752991, "best_so_far": -0.0064347474835813046}
+{"call": 13668, "smiles": "O=C(Nc1nc2ccccc2o1)c1ccc(-c2ncon2)cc1", "score": -1.070855975151062, "best_so_far": -0.0064347474835813046}
+{"call": 13669, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.1267445087432861, "best_so_far": -0.0064347474835813046}
+{"call": 13670, "smiles": "Cn1cc(N2CC[C@@H](NC(=O)c3ccc(F)cc3)C2)cn1", "score": -1.1917946338653564, "best_so_far": -0.0064347474835813046}
+{"call": 13671, "smiles": "Cc1cc(C(=O)N2CC[C@@H](Oc3ccc(F)cc3)C2)n[nH]1", "score": -1.1761986017227173, "best_so_far": -0.0064347474835813046}
+{"call": 13672, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1368855237960815, "best_so_far": -0.0064347474835813046}
+{"call": 13673, "smiles": "Cc1ncncc1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.8284236192703247, "best_so_far": -0.0064347474835813046}
+{"call": 13674, "smiles": "Cc1ccncc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.0636767148971558, "best_so_far": -0.0064347474835813046}
+{"call": 13675, "smiles": "Cc1ccsc1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O", "score": -0.8754816055297852, "best_so_far": -0.0064347474835813046}
+{"call": 13676, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccncc1F", "score": -0.9323784708976746, "best_so_far": -0.0064347474835813046}
+{"call": 13677, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(F)c3)CC2)cc1", "score": -0.8640066981315613, "best_so_far": -0.0064347474835813046}
+{"call": 13678, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1", "score": -0.9335554838180542, "best_so_far": -0.0064347474835813046}
+{"call": 13679, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352312803268433, "best_so_far": -0.0064347474835813046}
+{"call": 13680, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1N", "score": -0.9069914817810059, "best_so_far": -0.0064347474835813046}
+{"call": 13681, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(F)c3)CC2)cc1", "score": -0.8606947660446167, "best_so_far": -0.0064347474835813046}
+{"call": 13682, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6877696514129639, "best_so_far": -0.0064347474835813046}
+{"call": 13683, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1C", "score": -0.8813198804855347, "best_so_far": -0.0064347474835813046}
+{"call": 13684, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7006412744522095, "best_so_far": -0.0064347474835813046}
+{"call": 13685, "smiles": "O=C(N[C@@H]1CCN(C2CC2)C1=O)c1ccc(F)c(Br)c1", "score": -0.7757184505462646, "best_so_far": -0.0064347474835813046}
+{"call": 13686, "smiles": "Nc1ccc(C(=O)Nc2ccc(C3CC3)cc2F)cc1F", "score": -0.7461743950843811, "best_so_far": -0.0064347474835813046}
+{"call": 13687, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(C3CC3)C2=O)cc1O", "score": -0.9955280423164368, "best_so_far": -0.0064347474835813046}
+{"call": 13688, "smiles": "Nc1ccc(C(=O)Nc2ccc(C3CC3)cc2Cl)cc1F", "score": -0.6718878149986267, "best_so_far": -0.0064347474835813046}
+{"call": 13689, "smiles": "Cc1ncncc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -0.9170900583267212, "best_so_far": -0.0064347474835813046}
+{"call": 13690, "smiles": "Cc1ccc(-c2ccc(NC(=O)c3ccccc3C)cc2)cc1", "score": -1.1586201190948486, "best_so_far": -0.0064347474835813046}
+{"call": 13691, "smiles": "Cc1ccncc1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.942781388759613, "best_so_far": -0.0064347474835813046}
+{"call": 13692, "smiles": "Cc1ccc(-c2ccc(NC(=O)c3cccnc3C)cc2)cc1", "score": -1.041695237159729, "best_so_far": -0.0064347474835813046}
+{"call": 13693, "smiles": "Cc1ccoc1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O", "score": -0.910359263420105, "best_so_far": -0.0064347474835813046}
+{"call": 13694, "smiles": "Cc1ncsc1C(=O)N[C@H]1CCN(c2ccc(F)cc2)C1=O", "score": -0.7068606019020081, "best_so_far": -0.0064347474835813046}
+{"call": 13695, "smiles": "Cc1c[nH]nc1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O", "score": -0.752831757068634, "best_so_far": -0.0064347474835813046}
+{"call": 13696, "smiles": "Cc1sccc1C(=O)N[C@H]1CCN(c2ccc(Br)cc2)C1=O", "score": -0.7064083814620972, "best_so_far": -0.0064347474835813046}
+{"call": 13697, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(C(=O)C(C)C)CC1", "score": -0.8294476270675659, "best_so_far": -0.0064347474835813046}
+{"call": 13698, "smiles": "O=C(NC1CCN(C(=O)CCCO)CC1)c1ccc(F)cc1", "score": -1.4314923286437988, "best_so_far": -0.0064347474835813046}
+{"call": 13699, "smiles": "CC[C@@H](C)C(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -0.9502297043800354, "best_so_far": -0.0064347474835813046}
+{"call": 13700, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1F", "score": -0.9496293663978577, "best_so_far": -0.0064347474835813046}
+{"call": 13701, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)[C@@H]1CCCC[C@H]1F", "score": -0.982337474822998, "best_so_far": -0.0064347474835813046}
+{"call": 13702, "smiles": "Cc1ccc([C@H]2C[C@@H](NC(=O)c3ccncc3N)CCO2)cc1", "score": -1.1988459825515747, "best_so_far": -0.0064347474835813046}
+{"call": 13703, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0823558568954468, "best_so_far": -0.0064347474835813046}
+{"call": 13704, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.138731598854065, "best_so_far": -0.0064347474835813046}
+{"call": 13705, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6726019978523254, "best_so_far": -0.0064347474835813046}
+{"call": 13706, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)ccc1F", "score": -0.8304218053817749, "best_so_far": -0.0064347474835813046}
+{"call": 13707, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)cc1F", "score": -1.0075327157974243, "best_so_far": -0.0064347474835813046}
+{"call": 13708, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1", "score": -0.9310518503189087, "best_so_far": -0.0064347474835813046}
+{"call": 13709, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.6630377173423767, "best_so_far": -0.0064347474835813046}
+{"call": 13710, "smiles": "Cc1cc(Cl)ccc1N1CCC(NC(=O)[C@H]2CCCCO2)CC1", "score": -1.061800479888916, "best_so_far": -0.0064347474835813046}
+{"call": 13711, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.690813660621643, "best_so_far": -0.0064347474835813046}
+{"call": 13712, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(F)c2)CC1", "score": -0.9210065603256226, "best_so_far": -0.0064347474835813046}
+{"call": 13713, "smiles": "Cc1cc(NC(=O)COc2cc(Cl)ccc2Cl)ccc1F", "score": -0.8494333624839783, "best_so_far": -0.0064347474835813046}
+{"call": 13714, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.7422682046890259, "best_so_far": -0.0064347474835813046}
+{"call": 13715, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.8366774916648865, "best_so_far": -0.0064347474835813046}
+{"call": 13716, "smiles": "CC(=O)NC1CCCCC1", "score": -1.9601314067840576, "best_so_far": -0.0064347474835813046}
+{"call": 13717, "smiles": "Nc1ccc(NC(=O)c2ccn(CCC(F)(F)F)n2)cc1", "score": -1.0567508935928345, "best_so_far": -0.0064347474835813046}
+{"call": 13718, "smiles": "Clc1ccc(COc2ccc(-c3ccccc3)cc2)cc1Br", "score": -1.0798486471176147, "best_so_far": -0.0064347474835813046}
+{"call": 13719, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1", "score": -1.0732728242874146, "best_so_far": -0.0064347474835813046}
+{"call": 13720, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.4367403984069824, "best_so_far": -0.0064347474835813046}
+{"call": 13721, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -0.920644223690033, "best_so_far": -0.0064347474835813046}
+{"call": 13722, "smiles": "Cc1nnc(NC(=O)[C@H]2CC[C@H](c3ccc(F)cc3)C2)s1", "score": -0.8699320554733276, "best_so_far": -0.0064347474835813046}
+{"call": 13723, "smiles": "Fc1ccc([C@H]2C[C@H]([NH2+]Cc3ccc(Br)cn3)CCO2)cc1", "score": -1.1775373220443726, "best_so_far": -0.0064347474835813046}
+{"call": 13724, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.1469491720199585, "best_so_far": -0.0064347474835813046}
+{"call": 13725, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "score": -1.0717836618423462, "best_so_far": -0.0064347474835813046}
+{"call": 13726, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2[nH]1", "score": -0.8830798864364624, "best_so_far": -0.0064347474835813046}
+{"call": 13727, "smiles": "CC(C)Cn1nnnc1-c1ccc(C(=O)N2CCCCC2)cc1", "score": -0.8487786054611206, "best_so_far": -0.0064347474835813046}
+{"call": 13728, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccccc1)c1ccc(F)cc1Cl", "score": -0.9489584565162659, "best_so_far": -0.0064347474835813046}
+{"call": 13729, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2o1", "score": -0.9299042820930481, "best_so_far": -0.0064347474835813046}
+{"call": 13730, "smiles": "CC1(C)CC(NCc2ccccc2-c2ccccc2)CCO1", "score": -1.568156361579895, "best_so_far": -0.0064347474835813046}
+{"call": 13731, "smiles": "c1ccc([C@@H]2CCN(Cc3ccc(N4CCOCC4)cc3)C2)cc1", "score": -1.4223620891571045, "best_so_far": -0.0064347474835813046}
+{"call": 13732, "smiles": "CCc1ccc(C(=O)NCc2ccc(Br)o2)cc1", "score": -1.5501922369003296, "best_so_far": -0.0064347474835813046}
+{"call": 13733, "smiles": "O=C(NC[C@@H](O)c1ccc(F)c(F)c1)c1ccc(Cl)nc1", "score": -0.8487550616264343, "best_so_far": -0.0064347474835813046}
+{"call": 13734, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)cn1", "score": -1.069570541381836, "best_so_far": -0.0064347474835813046}
+{"call": 13735, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0853099822998047, "best_so_far": -0.0064347474835813046}
+{"call": 13736, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.1624565124511719, "best_so_far": -0.0064347474835813046}
+{"call": 13737, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0274908542633057, "best_so_far": -0.0064347474835813046}
+{"call": 13738, "smiles": "COc1ccc(CCC(=O)Nc2ccc(F)c(F)c2)cc1", "score": -1.2897826433181763, "best_so_far": -0.0064347474835813046}
+{"call": 13739, "smiles": "C[C@@H]1CCC[C@H](NC(=O)[C@@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.2600295543670654, "best_so_far": -0.0064347474835813046}
+{"call": 13740, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3[NH3+])cc2)CC1", "score": -1.2814384698867798, "best_so_far": -0.0064347474835813046}
+{"call": 13741, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)on1", "score": -1.2167885303497314, "best_so_far": -0.0064347474835813046}
+{"call": 13742, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.1438255310058594, "best_so_far": -0.0064347474835813046}
+{"call": 13743, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846753120422363, "best_so_far": -0.0064347474835813046}
+{"call": 13744, "smiles": "C[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0818408727645874, "best_so_far": -0.0064347474835813046}
+{"call": 13745, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.1077607870101929, "best_so_far": -0.0064347474835813046}
+{"call": 13746, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9273943901062012, "best_so_far": -0.0064347474835813046}
+{"call": 13747, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3ccccc3)C2=O)cc1", "score": -1.2140204906463623, "best_so_far": -0.0064347474835813046}
+{"call": 13748, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1I", "score": -0.9488786458969116, "best_so_far": -0.0064347474835813046}
+{"call": 13749, "smiles": "C[C@@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(F)cc1", "score": -0.9338772296905518, "best_so_far": -0.0064347474835813046}
+{"call": 13750, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3)CC2)c(Cl)c1", "score": -0.9784519076347351, "best_so_far": -0.0064347474835813046}
+{"call": 13751, "smiles": "CC(C)(C)c1ccccc1NC(=O)c1ccc(O)cc1O", "score": -1.0913468599319458, "best_so_far": -0.0064347474835813046}
+{"call": 13752, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2F)C1)c1ccccc1", "score": -1.1866905689239502, "best_so_far": -0.0064347474835813046}
+{"call": 13753, "smiles": "C[C@H]1Cc2cc(NC(=O)Cc3ccc(Cl)c(F)c3)ccc2O1", "score": -0.8629348278045654, "best_so_far": -0.0064347474835813046}
+{"call": 13754, "smiles": "Cc1cc(CNC(=O)c2ccc3[nH]ccc3c2)ccc1F", "score": -1.043219804763794, "best_so_far": -0.0064347474835813046}
+{"call": 13755, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2s1", "score": -0.8204256892204285, "best_so_far": -0.0064347474835813046}
+{"call": 13756, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(C)c(Cl)c2)CC1", "score": -0.9344802498817444, "best_so_far": -0.0064347474835813046}
+{"call": 13757, "smiles": "COc1ccc(N2CCN(C(=O)CC3CCCCC3)CC2)cc1", "score": -1.3297369480133057, "best_so_far": -0.0064347474835813046}
+{"call": 13758, "smiles": "C[C@@H]1CCCCN(C(=O)Nc2ccc(N3CCOCC3)cc2)C1", "score": -1.3665428161621094, "best_so_far": -0.0064347474835813046}
+{"call": 13759, "smiles": "O=C(Nc1ccc(N2CCCCC2=O)cc1)c1ccccc1", "score": -1.4006084203720093, "best_so_far": -0.0064347474835813046}
+{"call": 13760, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(F)ccc1O", "score": -1.0070644617080688, "best_so_far": -0.0064347474835813046}
+{"call": 13761, "smiles": "Cc1cc(NC(=O)Cc2ccc(S(N)(=O)=O)cc2)ccc1Cl", "score": -1.062736988067627, "best_so_far": -0.0064347474835813046}
+{"call": 13762, "smiles": "Cc1cc(C(=O)NCC(=O)N2CC[C@@H](C)C2)ccc1Cl", "score": -1.0840792655944824, "best_so_far": -0.0064347474835813046}
+{"call": 13763, "smiles": "Cc1cccc(OCC(=O)Nc2ccc(Br)c(Br)c2)c1C", "score": -0.8932192325592041, "best_so_far": -0.0064347474835813046}
+{"call": 13764, "smiles": "O=C(COc1ccc(F)c(Cl)c1)N[C@@H]1CC12CCOCC2", "score": -1.2961868047714233, "best_so_far": -0.0064347474835813046}
+{"call": 13765, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1", "score": -1.1605191230773926, "best_so_far": -0.0064347474835813046}
+{"call": 13766, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.892998456954956, "best_so_far": -0.0064347474835813046}
+{"call": 13767, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.48276954889297485, "best_so_far": -0.0064347474835813046}
+{"call": 13768, "smiles": "Cc1nc(C(O)=NC(C)c2ccc(C(=O)N3CCOCC3)cc2)cs1", "score": -0.8051937222480774, "best_so_far": -0.0064347474835813046}
+{"call": 13769, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)oc3c2)cc1", "score": -1.1605181694030762, "best_so_far": -0.0064347474835813046}
+{"call": 13770, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.5330034494400024, "best_so_far": -0.0064347474835813046}
+{"call": 13771, "smiles": "CC(C)Oc1ccc(NC(=O)C2CCCC2)cc1", "score": -1.6435948610305786, "best_so_far": -0.0064347474835813046}
+{"call": 13772, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)ncn3C)cc1", "score": -1.082568883895874, "best_so_far": -0.0064347474835813046}
+{"call": 13773, "smiles": "O=C(c1ccc2ccc(Cl)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38813915848731995, "best_so_far": -0.0064347474835813046}
+{"call": 13774, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4613952934741974, "best_so_far": -0.0064347474835813046}
+{"call": 13775, "smiles": "O=C(c1ccc2ccc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5912482142448425, "best_so_far": -0.0064347474835813046}
+{"call": 13776, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5307919979095459, "best_so_far": -0.0064347474835813046}
+{"call": 13777, "smiles": "CCCCN=C(O)N1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.0386269092559814, "best_so_far": -0.0064347474835813046}
+{"call": 13778, "smiles": "O=C(c1ccc(N2CCOCC2)cc1)N1CCCC[C@@H]1C1CC1", "score": -1.107430338859558, "best_so_far": -0.0064347474835813046}
+{"call": 13779, "smiles": "Cc1cc(F)cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c1", "score": -1.1594668626785278, "best_so_far": -0.0064347474835813046}
+{"call": 13780, "smiles": "C[NH+]1CCN(Cc2ccc(C(=O)N3CCCCC3)cc2)C1=O", "score": -1.341604471206665, "best_so_far": -0.0064347474835813046}
+{"call": 13781, "smiles": "O=C(NCc1ccc(Cl)c(O)c1)c1ccc2sccc2c1", "score": -1.0539649724960327, "best_so_far": -0.0064347474835813046}
+{"call": 13782, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8102951645851135, "best_so_far": -0.0064347474835813046}
+{"call": 13783, "smiles": "Cc1cc(C(=O)NC[C@H](O)Cc2ccccc2)ccc1F", "score": -1.4166557788848877, "best_so_far": -0.0064347474835813046}
+{"call": 13784, "smiles": "NC(=O)c1ccc(NC(=O)c2ccc(O)c(F)c2)cc1", "score": -1.1764954328536987, "best_so_far": -0.0064347474835813046}
+{"call": 13785, "smiles": "Cc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)s1", "score": -0.9499205350875854, "best_so_far": -0.0064347474835813046}
+{"call": 13786, "smiles": "Cc1csc(CC(=O)NCc2ccc(Br)c(N)c2)n1", "score": -0.9503204226493835, "best_so_far": -0.0064347474835813046}
+{"call": 13787, "smiles": "O=C(Cc1ccc(F)c(F)c1)NC[C@H]1CC12CCC2", "score": -1.1882805824279785, "best_so_far": -0.0064347474835813046}
+{"call": 13788, "smiles": "Cc1ccc(CC(=O)NCc2ccc(C)c(Br)c2)o1", "score": -1.3332934379577637, "best_so_far": -0.0064347474835813046}
+{"call": 13789, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.5883108973503113, "best_so_far": -0.0064347474835813046}
+{"call": 13790, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.5215256810188293, "best_so_far": -0.0064347474835813046}
+{"call": 13791, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc2c1", "score": -0.46232596039772034, "best_so_far": -0.0064347474835813046}
+{"call": 13792, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4085955023765564, "best_so_far": -0.0064347474835813046}
+{"call": 13793, "smiles": "O=C(COc1ccc(F)cc1F)Nc1ccc(F)c(Cl)c1", "score": -0.8789682388305664, "best_so_far": -0.0064347474835813046}
+{"call": 13794, "smiles": "O=C(Cc1ccc(Cl)cc1F)NCc1ccc(Br)c(Cl)c1", "score": -0.6444806456565857, "best_so_far": -0.0064347474835813046}
+{"call": 13795, "smiles": "CS(=O)(=O)c1ccc(CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1", "score": -1.047060489654541, "best_so_far": -0.0064347474835813046}
+{"call": 13796, "smiles": "NS(=O)(=O)c1ccc(CC(=O)Nc2ccc(F)c(Cl)c2)cc1", "score": -0.9984515905380249, "best_so_far": -0.0064347474835813046}
+{"call": 13797, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "score": -0.9158183336257935, "best_so_far": -0.0064347474835813046}
+{"call": 13798, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ccccc2O)CC1", "score": -0.9508169889450073, "best_so_far": -0.0064347474835813046}
+{"call": 13799, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)Nc2ccccc2)CC1", "score": -1.0737308263778687, "best_so_far": -0.0064347474835813046}
+{"call": 13800, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8360530138015747, "best_so_far": -0.0064347474835813046}
+{"call": 13801, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(F)c1", "score": -1.0073819160461426, "best_so_far": -0.0064347474835813046}
+{"call": 13802, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccccc1N1CCCCC1", "score": -0.9303248524665833, "best_so_far": -0.0064347474835813046}
+{"call": 13803, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccn3)CC2)c(F)c1", "score": -0.9304589033126831, "best_so_far": -0.0064347474835813046}
+{"call": 13804, "smiles": "O=C(Nc1ccccn1)C1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.7273401618003845, "best_so_far": -0.0064347474835813046}
+{"call": 13805, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6583322286605835, "best_so_far": -0.0064347474835813046}
+{"call": 13806, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.47165027260780334, "best_so_far": -0.0064347474835813046}
+{"call": 13807, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5322687029838562, "best_so_far": -0.0064347474835813046}
+{"call": 13808, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.533264696598053, "best_so_far": -0.0064347474835813046}
+{"call": 13809, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.41736626625061035, "best_so_far": -0.0064347474835813046}
+{"call": 13810, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4567355215549469, "best_so_far": -0.0064347474835813046}
+{"call": 13811, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6474348902702332, "best_so_far": -0.0064347474835813046}
+{"call": 13812, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36816319823265076, "best_so_far": -0.0064347474835813046}
+{"call": 13813, "smiles": "O=C(c1cc(O)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4325639307498932, "best_so_far": -0.0064347474835813046}
+{"call": 13814, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5879865288734436, "best_so_far": -0.0064347474835813046}
+{"call": 13815, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cccc2n1", "score": -0.48932647705078125, "best_so_far": -0.0064347474835813046}
+{"call": 13816, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46120867133140564, "best_so_far": -0.0064347474835813046}
+{"call": 13817, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6852765083312988, "best_so_far": -0.0064347474835813046}
+{"call": 13818, "smiles": "O=C(c1cccc2c1CC(O)=N2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6119768023490906, "best_so_far": -0.0064347474835813046}
+{"call": 13819, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.622280478477478, "best_so_far": -0.0064347474835813046}
+{"call": 13820, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4165273904800415, "best_so_far": -0.0064347474835813046}
+{"call": 13821, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.489814430475235, "best_so_far": -0.0064347474835813046}
+{"call": 13822, "smiles": "O=C(c1ccc(Br)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.30082592368125916, "best_so_far": -0.0064347474835813046}
+{"call": 13823, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611101508140564, "best_so_far": -0.0064347474835813046}
+{"call": 13824, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.4105105400085449, "best_so_far": -0.0064347474835813046}
+{"call": 13825, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cccc2c1", "score": -0.5947168469429016, "best_so_far": -0.0064347474835813046}
+{"call": 13826, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7055444717407227, "best_so_far": -0.0064347474835813046}
+{"call": 13827, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46695998311042786, "best_so_far": -0.0064347474835813046}
+{"call": 13828, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608394503593445, "best_so_far": -0.0064347474835813046}
+{"call": 13829, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7022019624710083, "best_so_far": -0.0064347474835813046}
+{"call": 13830, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(O)ccc4c3)CC2)cc1", "score": -0.7529224753379822, "best_so_far": -0.0064347474835813046}
+{"call": 13831, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40008091926574707, "best_so_far": -0.0064347474835813046}
+{"call": 13832, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5025596618652344, "best_so_far": -0.0064347474835813046}
+{"call": 13833, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6253783106803894, "best_so_far": -0.0064347474835813046}
+{"call": 13834, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3600492477416992, "best_so_far": -0.0064347474835813046}
+{"call": 13835, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.585254430770874, "best_so_far": -0.0064347474835813046}
+{"call": 13836, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.830010712146759, "best_so_far": -0.0064347474835813046}
+{"call": 13837, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0654516220092773, "best_so_far": -0.0064347474835813046}
+{"call": 13838, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.284432291984558, "best_so_far": -0.0064347474835813046}
+{"call": 13839, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.1013532876968384, "best_so_far": -0.0064347474835813046}
+{"call": 13840, "smiles": "Cc1cccc(OC2CCN(C(=O)Cc3ccccc3)CC2)c1", "score": -1.4865891933441162, "best_so_far": -0.0064347474835813046}
+{"call": 13841, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC[NH+](C2CCOCC2)CC1", "score": -1.2123188972473145, "best_so_far": -0.0064347474835813046}
+{"call": 13842, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2157220840454102, "best_so_far": -0.0064347474835813046}
+{"call": 13843, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1552132368087769, "best_so_far": -0.0064347474835813046}
+{"call": 13844, "smiles": "COc1ccc(NCc2cccc(N=C(C)O)c2)c(F)c1", "score": -1.2857425212860107, "best_so_far": -0.0064347474835813046}
+{"call": 13845, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1ccc(-n2cccn2)cc1", "score": -1.181273102760315, "best_so_far": -0.0064347474835813046}
+{"call": 13846, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1694953441619873, "best_so_far": -0.0064347474835813046}
+{"call": 13847, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565145015716553, "best_so_far": -0.0064347474835813046}
+{"call": 13848, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0478532314300537, "best_so_far": -0.0064347474835813046}
+{"call": 13849, "smiles": "COc1cc(C)ccc1CNCc1ccccc1N", "score": -1.4584308862686157, "best_so_far": -0.0064347474835813046}
+{"call": 13850, "smiles": "NC(=O)c1ccc(C[NH2+][C@@H]2CCC3(CCCCC3)C2)cc1", "score": -1.533663272857666, "best_so_far": -0.0064347474835813046}
+{"call": 13851, "smiles": "Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)ccc1N", "score": -1.2352030277252197, "best_so_far": -0.0064347474835813046}
+{"call": 13852, "smiles": "O=C([C@H]1CCCCO1)N1CC[NH+](Cc2ccc(F)cc2O)CC1", "score": -1.138859748840332, "best_so_far": -0.0064347474835813046}
+{"call": 13853, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCCCC1", "score": -1.2010523080825806, "best_so_far": -0.0064347474835813046}
+{"call": 13854, "smiles": "C[C@@H]1CN(C(=O)c2cccc(F)c2)CC[NH+]1Cc1ccccc1", "score": -1.1173279285430908, "best_so_far": -0.0064347474835813046}
+{"call": 13855, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1cccc(O)c1", "score": -1.0771877765655518, "best_so_far": -0.0064347474835813046}
+{"call": 13856, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.281938910484314, "best_so_far": -0.0064347474835813046}
+{"call": 13857, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1nc2ccccc2s1", "score": -0.9575690627098083, "best_so_far": -0.0064347474835813046}
+{"call": 13858, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2nc(O)c3ccccc3n2)CC1", "score": -0.3957216441631317, "best_so_far": -0.0064347474835813046}
+{"call": 13859, "smiles": "O=C(Nc1ccc(I)cc1)C(=O)Nc1cccc(F)c1", "score": -1.2747341394424438, "best_so_far": -0.0064347474835813046}
+{"call": 13860, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -1.0142992734909058, "best_so_far": -0.0064347474835813046}
+{"call": 13861, "smiles": "Cc1ccc(NC(=O)c2ccccc2)c(C)c1", "score": -1.6314340829849243, "best_so_far": -0.0064347474835813046}
+{"call": 13862, "smiles": "C[C@]1(c2cccc(Br)c2)CCN(C(=O)NC2CCCC2)C1", "score": -1.3064312934875488, "best_so_far": -0.0064347474835813046}
+{"call": 13863, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874115586280823, "best_so_far": -0.0064347474835813046}
+{"call": 13864, "smiles": "Nc1ccc(C(=O)NCc2nc3ccc(Br)cc3[nH]2)cc1", "score": -0.794222354888916, "best_so_far": -0.0064347474835813046}
+{"call": 13865, "smiles": "CC(C)Oc1ccc(NC(=O)C(C)(C)C(C)C)cc1", "score": -1.4856513738632202, "best_so_far": -0.0064347474835813046}
+{"call": 13866, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.160251498222351, "best_so_far": -0.0064347474835813046}
+{"call": 13867, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -1.0353041887283325, "best_so_far": -0.0064347474835813046}
+{"call": 13868, "smiles": "Cc1ccc(C(=O)Nc2ccnn2-c2ccc(F)cc2)[nH]1", "score": -1.2147092819213867, "best_so_far": -0.0064347474835813046}
+{"call": 13869, "smiles": "COc1cc(O)ccc1C(=O)N1CCN(c2ccccc2)CC1", "score": -1.2769495248794556, "best_so_far": -0.0064347474835813046}
+{"call": 13870, "smiles": "CCc1cc(Cl)ccc1C(=O)N1CCN(c2ccccc2)CC1", "score": -0.9260795712471008, "best_so_far": -0.0064347474835813046}
+{"call": 13871, "smiles": "N#Cc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1", "score": -1.3816035985946655, "best_so_far": -0.0064347474835813046}
+{"call": 13872, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.300652027130127, "best_so_far": -0.0064347474835813046}
+{"call": 13873, "smiles": "C[NH+]1CCC2(CCN(C(=O)NCc3ccccc3)CC2)C1", "score": -1.558372974395752, "best_so_far": -0.0064347474835813046}
+{"call": 13874, "smiles": "Cn1cc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -1.1754227876663208, "best_so_far": -0.0064347474835813046}
+{"call": 13875, "smiles": "O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)OCCO2", "score": -1.2393996715545654, "best_so_far": -0.0064347474835813046}
+{"call": 13876, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)OCCO2", "score": -1.2146469354629517, "best_so_far": -0.0064347474835813046}
+{"call": 13877, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccc(Cl)[nH]3)n2)cc1", "score": -1.048060655593872, "best_so_far": -0.0064347474835813046}
+{"call": 13878, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)C[C@H]2C)cc1", "score": -1.4642497301101685, "best_so_far": -0.0064347474835813046}
+{"call": 13879, "smiles": "Oc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.2662676572799683, "best_so_far": -0.0064347474835813046}
+{"call": 13880, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1", "score": -1.4135032892227173, "best_so_far": -0.0064347474835813046}
+{"call": 13881, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9211133718490601, "best_so_far": -0.0064347474835813046}
+{"call": 13882, "smiles": "Nc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.143186092376709, "best_so_far": -0.0064347474835813046}
+{"call": 13883, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172375202178955, "best_so_far": -0.0064347474835813046}
+{"call": 13884, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Br)cc2)CC1", "score": -1.0132722854614258, "best_so_far": -0.0064347474835813046}
+{"call": 13885, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.6649348735809326, "best_so_far": -0.0064347474835813046}
+{"call": 13886, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4449997842311859, "best_so_far": -0.0064347474835813046}
+{"call": 13887, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCOC3)CC2)cc1", "score": -1.2281484603881836, "best_so_far": -0.0064347474835813046}
+{"call": 13888, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)CCc2ccc(F)cc2)CC1", "score": -1.0133450031280518, "best_so_far": -0.0064347474835813046}
+{"call": 13889, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(F)ccc1F", "score": -1.0377775430679321, "best_so_far": -0.0064347474835813046}
+{"call": 13890, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2431375980377197, "best_so_far": -0.0064347474835813046}
+{"call": 13891, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CC[NH+](C2CCOCC2)CC1", "score": -0.990157425403595, "best_so_far": -0.0064347474835813046}
+{"call": 13892, "smiles": "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.125065803527832, "best_so_far": -0.0064347474835813046}
+{"call": 13893, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0061813592910767, "best_so_far": -0.0064347474835813046}
+{"call": 13894, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Br)cc3)on2)no1", "score": -1.0868388414382935, "best_so_far": -0.0064347474835813046}
+{"call": 13895, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCSC[C@H]1c1ccccc1", "score": -0.8489516973495483, "best_so_far": -0.0064347474835813046}
+{"call": 13896, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.167947769165039, "best_so_far": -0.0064347474835813046}
+{"call": 13897, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)nc2)CC1", "score": -0.9984052181243896, "best_so_far": -0.0064347474835813046}
+{"call": 13898, "smiles": "C[NH+]1CC[C@H](NC(=O)N2CCC[C@H]2c2cccc(Br)c2)C1", "score": -1.1307497024536133, "best_so_far": -0.0064347474835813046}
+{"call": 13899, "smiles": "O=C(NCc1nc2ccc(Br)cc2[nH]1)c1cccc(O)c1", "score": -0.8908555507659912, "best_so_far": -0.0064347474835813046}
+{"call": 13900, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(C)cc3o2)cc1", "score": -1.3892014026641846, "best_so_far": -0.0064347474835813046}
+{"call": 13901, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(C)cc4c3)CC2)cc1", "score": -0.6243075132369995, "best_so_far": -0.0064347474835813046}
+{"call": 13902, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.2743204832077026, "best_so_far": -0.0064347474835813046}
+{"call": 13903, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5316067337989807, "best_so_far": -0.0064347474835813046}
+{"call": 13904, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4545641243457794, "best_so_far": -0.0064347474835813046}
+{"call": 13905, "smiles": "O=C(Cc1ccccc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -1.0876332521438599, "best_so_far": -0.0064347474835813046}
+{"call": 13906, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339523434638977, "best_so_far": -0.0064347474835813046}
+{"call": 13907, "smiles": "O=C(O)CN1CCN(C(=O)COc2ccccc2)CC1", "score": -1.6176161766052246, "best_so_far": -0.0064347474835813046}
+{"call": 13908, "smiles": "CCC(C)(C)C(=O)N1CCN(C(=O)Cc2ccc(O)cc2)CC1", "score": -1.1472740173339844, "best_so_far": -0.0064347474835813046}
+{"call": 13909, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Br)c1", "score": -1.0435510873794556, "best_so_far": -0.0064347474835813046}
+{"call": 13910, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.1444555521011353, "best_so_far": -0.0064347474835813046}
+{"call": 13911, "smiles": "Cc1ccc(F)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -1.0374053716659546, "best_so_far": -0.0064347474835813046}
+{"call": 13912, "smiles": "N[C@H]1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.3180574178695679, "best_so_far": -0.0064347474835813046}
+{"call": 13913, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(I)cc1", "score": -1.3195725679397583, "best_so_far": -0.0064347474835813046}
+{"call": 13914, "smiles": "Cc1cccc(C(=O)NCc2ccc3[nH]c(C)cc3c2)n1", "score": -1.051493763923645, "best_so_far": -0.0064347474835813046}
+{"call": 13915, "smiles": "O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(F)cc1", "score": -0.862529993057251, "best_so_far": -0.0064347474835813046}
+{"call": 13916, "smiles": "Cc1cccc(C(=O)NCc2nc3ccc(C)cc3[nH]2)c1", "score": -1.1115988492965698, "best_so_far": -0.0064347474835813046}
+{"call": 13917, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.079033374786377, "best_so_far": -0.0064347474835813046}
+{"call": 13918, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8887473940849304, "best_so_far": -0.0064347474835813046}
+{"call": 13919, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0744516849517822, "best_so_far": -0.0064347474835813046}
+{"call": 13920, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.0598008632659912, "best_so_far": -0.0064347474835813046}
+{"call": 13921, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517466187477112, "best_so_far": -0.0064347474835813046}
+{"call": 13922, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -0.8473499417304993, "best_so_far": -0.0064347474835813046}
+{"call": 13923, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.17039954662323, "best_so_far": -0.0064347474835813046}
+{"call": 13924, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.0929481983184814, "best_so_far": -0.0064347474835813046}
+{"call": 13925, "smiles": "CCN1CCN(C(=O)c2ccc(C)c(-c3ccccc3)n2)CC1", "score": -1.058736801147461, "best_so_far": -0.0064347474835813046}
+{"call": 13926, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9359028339385986, "best_so_far": -0.0064347474835813046}
+{"call": 13927, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1C", "score": -1.0575834512710571, "best_so_far": -0.0064347474835813046}
+{"call": 13928, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1054996252059937, "best_so_far": -0.0064347474835813046}
+{"call": 13929, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.0384602546691895, "best_so_far": -0.0064347474835813046}
+{"call": 13930, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCOCC3)C2)c(C)c1", "score": -1.134285807609558, "best_so_far": -0.0064347474835813046}
+{"call": 13931, "smiles": "Cc1ccc(NC(=O)N2CCN(C3CCOCC3)CC2)c(C)c1", "score": -1.1169443130493164, "best_so_far": -0.0064347474835813046}
+{"call": 13932, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCOCC3)CC2)c(C)c1", "score": -1.1449326276779175, "best_so_far": -0.0064347474835813046}
+{"call": 13933, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5749142169952393, "best_so_far": -0.0064347474835813046}
+{"call": 13934, "smiles": "O=C(c1ccc2cccc(F)c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.544460117816925, "best_so_far": -0.0064347474835813046}
+{"call": 13935, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.9437229037284851, "best_so_far": -0.0064347474835813046}
+{"call": 13936, "smiles": "CC(c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.2015050649642944, "best_so_far": -0.0064347474835813046}
+{"call": 13937, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(O)ccc4c3)CC2)cc1", "score": -0.7464635968208313, "best_so_far": -0.0064347474835813046}
+{"call": 13938, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.41398170590400696, "best_so_far": -0.0064347474835813046}
+{"call": 13939, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37357059121131897, "best_so_far": -0.0064347474835813046}
+{"call": 13940, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46961086988449097, "best_so_far": -0.0064347474835813046}
+{"call": 13941, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5643209218978882, "best_so_far": -0.0064347474835813046}
+{"call": 13942, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4688423275947571, "best_so_far": -0.0064347474835813046}
+{"call": 13943, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3455117642879486, "best_so_far": -0.0064347474835813046}
+{"call": 13944, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38840723037719727, "best_so_far": -0.0064347474835813046}
+{"call": 13945, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.9012122750282288, "best_so_far": -0.0064347474835813046}
+{"call": 13946, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7256758809089661, "best_so_far": -0.0064347474835813046}
+{"call": 13947, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8735740780830383, "best_so_far": -0.0064347474835813046}
+{"call": 13948, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8584989309310913, "best_so_far": -0.0064347474835813046}
+{"call": 13949, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0331480503082275, "best_so_far": -0.0064347474835813046}
+{"call": 13950, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.1034266948699951, "best_so_far": -0.0064347474835813046}
+{"call": 13951, "smiles": "Nc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0213980674743652, "best_so_far": -0.0064347474835813046}
+{"call": 13952, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0115996599197388, "best_so_far": -0.0064347474835813046}
+{"call": 13953, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(Br)cc2)CC1", "score": -1.0450737476348877, "best_so_far": -0.0064347474835813046}
+{"call": 13954, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210155606269836, "best_so_far": -0.0064347474835813046}
+{"call": 13955, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.964831531047821, "best_so_far": -0.0064347474835813046}
+{"call": 13956, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.916843831539154, "best_so_far": -0.0064347474835813046}
+{"call": 13957, "smiles": "O=C(NCc1nc2ccc(Br)cc2o1)c1ccc(Cl)cc1", "score": -0.8515068292617798, "best_so_far": -0.0064347474835813046}
+{"call": 13958, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(O)cc3)oc2c1", "score": -1.188957929611206, "best_so_far": -0.0064347474835813046}
+{"call": 13959, "smiles": "O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(I)cc1", "score": -0.7353570461273193, "best_so_far": -0.0064347474835813046}
+{"call": 13960, "smiles": "O=C(NCc1nc2ccc(F)cc2s1)c1ccc(O)cc1", "score": -0.8799360990524292, "best_so_far": -0.0064347474835813046}
+{"call": 13961, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.210757851600647, "best_so_far": -0.0064347474835813046}
+{"call": 13962, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0790576934814453, "best_so_far": -0.0064347474835813046}
+{"call": 13963, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.033778429031372, "best_so_far": -0.0064347474835813046}
+{"call": 13964, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9456930160522461, "best_so_far": -0.0064347474835813046}
+{"call": 13965, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36112892627716064, "best_so_far": -0.0064347474835813046}
+{"call": 13966, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569679796695709, "best_so_far": -0.0064347474835813046}
+{"call": 13967, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34816402196884155, "best_so_far": -0.0064347474835813046}
+{"call": 13968, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3481399416923523, "best_so_far": -0.0064347474835813046}
+{"call": 13969, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3782709240913391, "best_so_far": -0.0064347474835813046}
+{"call": 13970, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3753691613674164, "best_so_far": -0.0064347474835813046}
+{"call": 13971, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37804079055786133, "best_so_far": -0.0064347474835813046}
+{"call": 13972, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3780405521392822, "best_so_far": -0.0064347474835813046}
+{"call": 13973, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.391401082277298, "best_so_far": -0.0064347474835813046}
+{"call": 13974, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3879803717136383, "best_so_far": -0.0064347474835813046}
+{"call": 13975, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38841935992240906, "best_so_far": -0.0064347474835813046}
+{"call": 13976, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39139536023139954, "best_so_far": -0.0064347474835813046}
+{"call": 13977, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.41529029607772827, "best_so_far": -0.0064347474835813046}
+{"call": 13978, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4119989275932312, "best_so_far": -0.0064347474835813046}
+{"call": 13979, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.41828152537345886, "best_so_far": -0.0064347474835813046}
+{"call": 13980, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.41581547260284424, "best_so_far": -0.0064347474835813046}
+{"call": 13981, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.559131383895874, "best_so_far": -0.0064347474835813046}
+{"call": 13982, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46885502338409424, "best_so_far": -0.0064347474835813046}
+{"call": 13983, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4565904140472412, "best_so_far": -0.0064347474835813046}
+{"call": 13984, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46652767062187195, "best_so_far": -0.0064347474835813046}
+{"call": 13985, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45424172282218933, "best_so_far": -0.0064347474835813046}
+{"call": 13986, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45452290773391724, "best_so_far": -0.0064347474835813046}
+{"call": 13987, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45482876896858215, "best_so_far": -0.0064347474835813046}
+{"call": 13988, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4603610932826996, "best_so_far": -0.0064347474835813046}
+{"call": 13989, "smiles": "O=C(c1ccc2cccc(F)c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5350059270858765, "best_so_far": -0.0064347474835813046}
+{"call": 13990, "smiles": "O=C(c1ccc2cccc(F)c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5511688590049744, "best_so_far": -0.0064347474835813046}
+{"call": 13991, "smiles": "O=C(c1ccc2cccc(F)c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5419445633888245, "best_so_far": -0.0064347474835813046}
+{"call": 13992, "smiles": "O=C(c1ccc2cccc(F)c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5477638840675354, "best_so_far": -0.0064347474835813046}
+{"call": 13993, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4716348648071289, "best_so_far": -0.0064347474835813046}
+{"call": 13994, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4853684902191162, "best_so_far": -0.0064347474835813046}
+{"call": 13995, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4853765368461609, "best_so_far": -0.0064347474835813046}
+{"call": 13996, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.48528507351875305, "best_so_far": -0.0064347474835813046}
+{"call": 13997, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.1027963161468506, "best_so_far": -0.0064347474835813046}
+{"call": 13998, "smiles": "O=C(NC1(c2ccc(F)cc2)CCC[NH2+]CC1)c1ccccc1", "score": -1.5125678777694702, "best_so_far": -0.0064347474835813046}
+{"call": 13999, "smiles": "Cc1nc(NCc2ccccc2)cc(-c2ccc(F)cc2)n1", "score": -1.0877138376235962, "best_so_far": -0.0064347474835813046}
+{"call": 14000, "smiles": "O=C(Nc1cc(-c2ccccc2)c(F)cc1F)C1CC[NH2+]CC1", "score": -0.8649153709411621, "best_so_far": -0.0064347474835813046}
+{"call": 14001, "smiles": "O=CNCc1nc2ccccc2[nH]1", "score": -1.7788969278335571, "best_so_far": -0.0064347474835813046}
+{"call": 14002, "smiles": "Cc1ccc([C@@H]2CCCC[C@H]2NC(=O)CC2CCCCC2)cc1", "score": -1.2509077787399292, "best_so_far": -0.0064347474835813046}
+{"call": 14003, "smiles": "Cc1ncncc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.7999812364578247, "best_so_far": -0.0064347474835813046}
+{"call": 14004, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1)c1cccs1", "score": -0.9188501238822937, "best_so_far": -0.0064347474835813046}
+{"call": 14005, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1521090269088745, "best_so_far": -0.0064347474835813046}
+{"call": 14006, "smiles": "O=C(CN1CCCC1=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.4434305429458618, "best_so_far": -0.0064347474835813046}
+{"call": 14007, "smiles": "CC(O)(CC(=O)O)c1ccc(OCc2ccccc2)cc1", "score": -1.6105057001113892, "best_so_far": -0.0064347474835813046}
+{"call": 14008, "smiles": "c1ccc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.171383023262024, "best_so_far": -0.0064347474835813046}
+{"call": 14009, "smiles": "Nc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.1598559617996216, "best_so_far": -0.0064347474835813046}
+{"call": 14010, "smiles": "O=C(N[C@H]1CCC12CCOCC2)c1ccc(-c2nn[n-]n2)cc1", "score": -1.0388659238815308, "best_so_far": -0.0064347474835813046}
+{"call": 14011, "smiles": "Cc1cc2ccc(C(=O)NCc3ccc(O)cc3)cn2n1", "score": -1.1651571989059448, "best_so_far": -0.0064347474835813046}
+{"call": 14012, "smiles": "CNC(=O)[C@@](C)(O)Cc1ccccc1", "score": -1.8333802223205566, "best_so_far": -0.0064347474835813046}
+{"call": 14013, "smiles": "CCOC(=O)COC(=O)c1ccc(F)cc1Br", "score": -1.5507057905197144, "best_so_far": -0.0064347474835813046}
+{"call": 14014, "smiles": "O=C(NCCc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1", "score": -1.5633752346038818, "best_so_far": -0.0064347474835813046}
+{"call": 14015, "smiles": "CC1(C)CN(C(=O)c2ccc(F)c(O)c2)CC[C@@H]1c1ccccc1", "score": -0.8862229585647583, "best_so_far": -0.0064347474835813046}
+{"call": 14016, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0693589448928833, "best_so_far": -0.0064347474835813046}
+{"call": 14017, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(F)cc3)sc2c1", "score": -0.9992589950561523, "best_so_far": -0.0064347474835813046}
+{"call": 14018, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.2043488025665283, "best_so_far": -0.0064347474835813046}
+{"call": 14019, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCOC2=O)cc1", "score": -1.519482135772705, "best_so_far": -0.0064347474835813046}
+{"call": 14020, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1016998291015625, "best_so_far": -0.0064347474835813046}
+{"call": 14021, "smiles": "CN(C(=O)N1CCC(c2ccc(O)cc2)CC1)C1CCCCC1", "score": -1.0869362354278564, "best_so_far": -0.0064347474835813046}
+{"call": 14022, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3288497924804688, "best_so_far": -0.0064347474835813046}
+{"call": 14023, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)N[C@H]1CCC[C@@H](F)C1", "score": -1.2659016847610474, "best_so_far": -0.0064347474835813046}
+{"call": 14024, "smiles": "COC(=O)CCOc1ccc(Cc2ccccc2)cc1", "score": -1.6527318954467773, "best_so_far": -0.0064347474835813046}
+{"call": 14025, "smiles": "Cc1ccc(C)c(C(=O)N[C@H]2CCO[C@@H]2c2ccccc2Cl)c1", "score": -0.8589594960212708, "best_so_far": -0.0064347474835813046}
+{"call": 14026, "smiles": "CCOc1ccccc1NC(=O)c1cc(C)on1", "score": -1.6115764379501343, "best_so_far": -0.0064347474835813046}
+{"call": 14027, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0861612558364868, "best_so_far": -0.0064347474835813046}
+{"call": 14028, "smiles": "O=C(Nc1cc2ccccc2[nH]1)c1ccc(-n2cncn2)cc1", "score": -1.080466389656067, "best_so_far": -0.0064347474835813046}
+{"call": 14029, "smiles": "CC(C)(CNC(=O)[C@H]1CCCCO1)Cc1ccc(Br)cc1", "score": -1.5010093450546265, "best_so_far": -0.0064347474835813046}
+{"call": 14030, "smiles": "CC(C)(O)CNC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.3396368026733398, "best_so_far": -0.0064347474835813046}
+{"call": 14031, "smiles": "Cc1ccccc1NC(=O)N1CCC([NH+]2CCC(C)CC2)CC1", "score": -1.046021819114685, "best_so_far": -0.0064347474835813046}
+{"call": 14032, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)[C@@H]1CCC[C@H](F)C1", "score": -0.9155598282814026, "best_so_far": -0.0064347474835813046}
+{"call": 14033, "smiles": "O=C(Cc1ccccc1)N[C@H]1CCO[C@H](c2ccccc2Cl)C1", "score": -1.3171658515930176, "best_so_far": -0.0064347474835813046}
+{"call": 14034, "smiles": "Cc1cccc(C2CCN(C(=O)Nc3ccccc3Cl)CC2)c1", "score": -0.9628990292549133, "best_so_far": -0.0064347474835813046}
+{"call": 14035, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)cc1C", "score": -0.7727846503257751, "best_so_far": -0.0064347474835813046}
+{"call": 14036, "smiles": "O=C(C[NH+]1CCC[C@H](c2ccccc2)C1)Nc1ccccc1F", "score": -1.3040406703948975, "best_so_far": -0.0064347474835813046}
+{"call": 14037, "smiles": "O=C(c1cccc(=O)n1Cc1ccccc1)N1CCOCC1", "score": -1.45769202709198, "best_so_far": -0.0064347474835813046}
+{"call": 14038, "smiles": "Cc1ccc(C(=O)NC2(c3ccccc3)CCCCC2)c(C)c1", "score": -1.2653518915176392, "best_so_far": -0.0064347474835813046}
+{"call": 14039, "smiles": "CC1(C)CCC(NC2CCN(Cc3ccccc3)CC2)CC1", "score": -1.5044420957565308, "best_so_far": -0.0064347474835813046}
+{"call": 14040, "smiles": "c1ccc(CN2CC23CCN(CC2CCOCC2)CC3)cc1", "score": -1.5491979122161865, "best_so_far": -0.0064347474835813046}
+{"call": 14041, "smiles": "C[C@H]1CN(C(=O)N[C@@H]2CCC[C@@H](O)C2)CC[C@H]1c1ccccc1", "score": -1.2321186065673828, "best_so_far": -0.0064347474835813046}
+{"call": 14042, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c3cccnc23)CC[C@H]1c1ccccc1", "score": -0.4398457109928131, "best_so_far": -0.0064347474835813046}
+{"call": 14043, "smiles": "C[C@H]1CN(C(=O)N[C@@H]2CCCC[C@H]2O)CC[C@H]1c1ccccc1", "score": -1.0854605436325073, "best_so_far": -0.0064347474835813046}
+{"call": 14044, "smiles": "C[C@H]1CN(C(=O)c2ccccc2Cl)CC[NH+]1Cc1ccccc1", "score": -1.018661379814148, "best_so_far": -0.0064347474835813046}
+{"call": 14045, "smiles": "Cc1ccc(CNC(=O)N2CC[NH+]3CCC[C@H]3C2)cc1F", "score": -0.9499866962432861, "best_so_far": -0.0064347474835813046}
+{"call": 14046, "smiles": "Cc1ccc(CNC(=O)c2ccc3ncsc3c2)cc1F", "score": -0.8743571043014526, "best_so_far": -0.0064347474835813046}
+{"call": 14047, "smiles": "Cc1cc(CNC(=O)Cc2ccc(C)c(Br)c2)no1", "score": -1.2071435451507568, "best_so_far": -0.0064347474835813046}
+{"call": 14048, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2s1", "score": -0.916104257106781, "best_so_far": -0.0064347474835813046}
+{"call": 14049, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9041799902915955, "best_so_far": -0.0064347474835813046}
+{"call": 14050, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.976168155670166, "best_so_far": -0.0064347474835813046}
+{"call": 14051, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.3049811124801636, "best_so_far": -0.0064347474835813046}
+{"call": 14052, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0598946809768677, "best_so_far": -0.0064347474835813046}
+{"call": 14053, "smiles": "Cc1nnc(NC(=O)N2CC[C@@](C)(c3ccccc3)C2)s1", "score": -1.057393193244934, "best_so_far": -0.0064347474835813046}
+{"call": 14054, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCc2occc2C1", "score": -0.9249311685562134, "best_so_far": -0.0064347474835813046}
+{"call": 14055, "smiles": "C[C@]1(c2cccs2)CCN(C(=O)Nc2ccc(Cl)cc2)C1", "score": -1.189815878868103, "best_so_far": -0.0064347474835813046}
+{"call": 14056, "smiles": "O=C(NC[C@H]1C[C@H]1C1CCOCC1)c1ccc(F)c(F)c1", "score": -0.9808940887451172, "best_so_far": -0.0064347474835813046}
+{"call": 14057, "smiles": "Nn1c(SCc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1", "score": -0.5898342728614807, "best_so_far": -0.0064347474835813046}
+{"call": 14058, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.3622617721557617, "best_so_far": -0.0064347474835813046}
+{"call": 14059, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(-c3ccccc3Br)cc2)C1", "score": -0.9766340255737305, "best_so_far": -0.0064347474835813046}
+{"call": 14060, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0116451978683472, "best_so_far": -0.0064347474835813046}
+{"call": 14061, "smiles": "C[C@H]1CN(C(=O)c2ccccc2F)CC[NH+]1Cc1ccccc1", "score": -1.0832595825195312, "best_so_far": -0.0064347474835813046}
+{"call": 14062, "smiles": "C[C@H]1CN(C(=O)c2ccccc2O)CC[NH+]1Cc1ccccc1", "score": -1.3217262029647827, "best_so_far": -0.0064347474835813046}
+{"call": 14063, "smiles": "COc1ccc(C(=O)N2CCN(c3ccccc3)[C@H](C)C2)cn1", "score": -1.0469661951065063, "best_so_far": -0.0064347474835813046}
+{"call": 14064, "smiles": "C[C@H]1CN(C(=O)c2ccccc2F)CC[NH+]1Cc1ccccc1", "score": -1.0810205936431885, "best_so_far": -0.0064347474835813046}
+{"call": 14065, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Br)cc3)nc2)cc1", "score": -1.036887288093567, "best_so_far": -0.0064347474835813046}
+{"call": 14066, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3587011098861694, "best_so_far": -0.0064347474835813046}
+{"call": 14067, "smiles": "Nc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -1.0382089614868164, "best_so_far": -0.0064347474835813046}
+{"call": 14068, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1754063367843628, "best_so_far": -0.0064347474835813046}
+{"call": 14069, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)OC(C)(C)O3)ccc1O", "score": -1.1724112033843994, "best_so_far": -0.0064347474835813046}
+{"call": 14070, "smiles": "CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)c(C)c2)cc1", "score": -1.131339430809021, "best_so_far": -0.0064347474835813046}
+{"call": 14071, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CC(C)(C)O3)ccc1Cl", "score": -0.9163138270378113, "best_so_far": -0.0064347474835813046}
+{"call": 14072, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCC(=O)NC3)ccc1F", "score": -0.8573651909828186, "best_so_far": -0.0064347474835813046}
+{"call": 14073, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1)c1ccco1", "score": -0.9193618893623352, "best_so_far": -0.0064347474835813046}
+{"call": 14074, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8921769261360168, "best_so_far": -0.0064347474835813046}
+{"call": 14075, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)c1cc2ccccc2o1", "score": -0.9988099932670593, "best_so_far": -0.0064347474835813046}
+{"call": 14076, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "score": -0.8370423316955566, "best_so_far": -0.0064347474835813046}
+{"call": 14077, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0627256631851196, "best_so_far": -0.0064347474835813046}
+{"call": 14078, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9708863496780396, "best_so_far": -0.0064347474835813046}
+{"call": 14079, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9857962727546692, "best_so_far": -0.0064347474835813046}
+{"call": 14080, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8447600603103638, "best_so_far": -0.0064347474835813046}
+{"call": 14081, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)o1", "score": -1.3019671440124512, "best_so_far": -0.0064347474835813046}
+{"call": 14082, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.2080398797988892, "best_so_far": -0.0064347474835813046}
+{"call": 14083, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)s1", "score": -1.041701316833496, "best_so_far": -0.0064347474835813046}
+{"call": 14084, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2633823156356812, "best_so_far": -0.0064347474835813046}
+{"call": 14085, "smiles": "Cc1ccc(C(=O)NC[C@H](O)c2ccc(F)c(F)c2)cn1", "score": -0.9891330003738403, "best_so_far": -0.0064347474835813046}
+{"call": 14086, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1csc2ccccc12", "score": -0.8604208827018738, "best_so_far": -0.0064347474835813046}
+{"call": 14087, "smiles": "O=C(NCc1ccc(F)c(O)c1)c1ccc2ncsc2c1", "score": -0.9240314960479736, "best_so_far": -0.0064347474835813046}
+{"call": 14088, "smiles": "Cc1cc(CNC(=O)[C@@H]2C[C@@H]2C2CCOCC2)ccc1F", "score": -1.0844813585281372, "best_so_far": -0.0064347474835813046}
+{"call": 14089, "smiles": "CC1(C)CC[C@@H](C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.051443099975586, "best_so_far": -0.0064347474835813046}
+{"call": 14090, "smiles": "CC1(C)CC[C@H](NC(=O)c2csc(-c3ccccc3)n2)C1", "score": -1.1970806121826172, "best_so_far": -0.0064347474835813046}
+{"call": 14091, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8973277807235718, "best_so_far": -0.0064347474835813046}
+{"call": 14092, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8123332262039185, "best_so_far": -0.0064347474835813046}
+{"call": 14093, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8139364719390869, "best_so_far": -0.0064347474835813046}
+{"call": 14094, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.859083354473114, "best_so_far": -0.0064347474835813046}
+{"call": 14095, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8630558848381042, "best_so_far": -0.0064347474835813046}
+{"call": 14096, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8645341396331787, "best_so_far": -0.0064347474835813046}
+{"call": 14097, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(C)c(F)c2)CC1", "score": -1.0855462551116943, "best_so_far": -0.0064347474835813046}
+{"call": 14098, "smiles": "CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(C)c(F)c2)C1", "score": -1.161041498184204, "best_so_far": -0.0064347474835813046}
+{"call": 14099, "smiles": "CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)C1", "score": -0.8426564931869507, "best_so_far": -0.0064347474835813046}
+{"call": 14100, "smiles": "CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(C)c(Cl)c2)C1", "score": -0.9800320267677307, "best_so_far": -0.0064347474835813046}
+{"call": 14101, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.9811819195747375, "best_so_far": -0.0064347474835813046}
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+{"call": 14103, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9939828515052795, "best_so_far": -0.0064347474835813046}
+{"call": 14104, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0488272905349731, "best_so_far": -0.0064347474835813046}
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+{"call": 14107, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)OC(C)(C)O3)cc1C", "score": -1.1366132497787476, "best_so_far": -0.0064347474835813046}
+{"call": 14108, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CC(C)(C)O3)ccc1Cl", "score": -0.9233001470565796, "best_so_far": -0.0064347474835813046}
+{"call": 14109, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2s1", "score": -0.822231650352478, "best_so_far": -0.0064347474835813046}
+{"call": 14110, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1cccc2[nH]cnc12", "score": -0.766093909740448, "best_so_far": -0.0064347474835813046}
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+{"call": 14112, "smiles": "Cc1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1Br", "score": -0.9637057781219482, "best_so_far": -0.0064347474835813046}
+{"call": 14113, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.9164291024208069, "best_so_far": -0.0064347474835813046}
+{"call": 14114, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8055773377418518, "best_so_far": -0.0064347474835813046}
+{"call": 14115, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.9065690040588379, "best_so_far": -0.0064347474835813046}
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+{"call": 14117, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -1.0410053730010986, "best_so_far": -0.0064347474835813046}
+{"call": 14118, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7844600677490234, "best_so_far": -0.0064347474835813046}
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+{"call": 14121, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)cc1C", "score": -0.6812354326248169, "best_so_far": -0.0064347474835813046}
+{"call": 14122, "smiles": "Cc1cc(NC=O)ccc1F", "score": -1.8441777229309082, "best_so_far": -0.0064347474835813046}
+{"call": 14123, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1F", "score": -0.7326391339302063, "best_so_far": -0.0064347474835813046}
+{"call": 14124, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1F", "score": -0.7701789736747742, "best_so_far": -0.0064347474835813046}
+{"call": 14125, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)cc1C", "score": -0.6760835647583008, "best_so_far": -0.0064347474835813046}
+{"call": 14126, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)cc1C", "score": -0.6796353459358215, "best_so_far": -0.0064347474835813046}
+{"call": 14127, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)cc1C", "score": -0.6766992807388306, "best_so_far": -0.0064347474835813046}
+{"call": 14128, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)cc1C", "score": -0.7725251913070679, "best_so_far": -0.0064347474835813046}
+{"call": 14129, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1F", "score": -0.7750592231750488, "best_so_far": -0.0064347474835813046}
+{"call": 14130, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1F", "score": -0.7469075918197632, "best_so_far": -0.0064347474835813046}
+{"call": 14131, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1F", "score": -0.7646821737289429, "best_so_far": -0.0064347474835813046}
+{"call": 14132, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1F", "score": -0.7721832990646362, "best_so_far": -0.0064347474835813046}
+{"call": 14133, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1cccc2[nH]cnc12", "score": -0.7668091654777527, "best_so_far": -0.0064347474835813046}
+{"call": 14134, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1cccc2[nH]cnc12", "score": -0.7536872029304504, "best_so_far": -0.0064347474835813046}
+{"call": 14135, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1cccc2[nH]cnc12", "score": -0.7529180645942688, "best_so_far": -0.0064347474835813046}
+{"call": 14136, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1cccc2[nH]cnc12", "score": -0.7407897114753723, "best_so_far": -0.0064347474835813046}
+{"call": 14137, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1F", "score": -0.7646123170852661, "best_so_far": -0.0064347474835813046}
+{"call": 14138, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1F", "score": -0.7750778198242188, "best_so_far": -0.0064347474835813046}
+{"call": 14139, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1F", "score": -0.7656323909759521, "best_so_far": -0.0064347474835813046}
+{"call": 14140, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1F", "score": -0.7646698355674744, "best_so_far": -0.0064347474835813046}
+{"call": 14141, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7853854894638062, "best_so_far": -0.0064347474835813046}
+{"call": 14142, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7883680462837219, "best_so_far": -0.0064347474835813046}
+{"call": 14143, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7921811938285828, "best_so_far": -0.0064347474835813046}
+{"call": 14144, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7788384556770325, "best_so_far": -0.0064347474835813046}
+{"call": 14145, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8724187016487122, "best_so_far": -0.0064347474835813046}
+{"call": 14146, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.752569317817688, "best_so_far": -0.0064347474835813046}
+{"call": 14147, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8055908679962158, "best_so_far": -0.0064347474835813046}
+{"call": 14148, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8035864233970642, "best_so_far": -0.0064347474835813046}
+{"call": 14149, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8064165115356445, "best_so_far": -0.0064347474835813046}
+{"call": 14150, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.813385009765625, "best_so_far": -0.0064347474835813046}
+{"call": 14151, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8505338430404663, "best_so_far": -0.0064347474835813046}
+{"call": 14152, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8067294359207153, "best_so_far": -0.0064347474835813046}
+{"call": 14153, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2s1", "score": -0.9255857467651367, "best_so_far": -0.0064347474835813046}
+{"call": 14154, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2s1", "score": -0.8204214572906494, "best_so_far": -0.0064347474835813046}
+{"call": 14155, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2s1", "score": -0.8204357028007507, "best_so_far": -0.0064347474835813046}
+{"call": 14156, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2s1", "score": -0.8222217559814453, "best_so_far": -0.0064347474835813046}
+{"call": 14157, "smiles": "O=C(N[C@H]1CC12CC[NH2+]CC2)c1ccc(C2CCCCC2)cc1", "score": -1.2460044622421265, "best_so_far": -0.0064347474835813046}
+{"call": 14158, "smiles": "CCOc1ccc(C(=O)N2CCOC3(CCCCCC3)C2)cc1", "score": -1.5041667222976685, "best_so_far": -0.0064347474835813046}
+{"call": 14159, "smiles": "Nc1cccc(C(=O)N2CCCN(Cc3ccccc3)CC2)c1", "score": -1.3610100746154785, "best_so_far": -0.0064347474835813046}
+{"call": 14160, "smiles": "Fc1ccc(OCc2nc(-c3ccc(F)cc3F)no2)cc1", "score": -0.9014207720756531, "best_so_far": -0.0064347474835813046}
+{"call": 14161, "smiles": "c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1", "score": -1.0821086168289185, "best_so_far": -0.0064347474835813046}
+{"call": 14162, "smiles": "C[C@](O)(CNC(=O)Cc1ccccc1)c1ccc(Cl)cc1", "score": -1.5799329280853271, "best_so_far": -0.0064347474835813046}
+{"call": 14163, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(Br)cc2)C1", "score": -1.2259336709976196, "best_so_far": -0.0064347474835813046}
+{"call": 14164, "smiles": "Cc1oc2ccc(C(=O)NCc3ccccc3)cc2c1C", "score": -1.1585232019424438, "best_so_far": -0.0064347474835813046}
+{"call": 14165, "smiles": "Nc1cc(Cl)ccc1C(=O)N1CCC(C[NH+]2CCOCC2)CC1", "score": -0.9341363310813904, "best_so_far": -0.0064347474835813046}
+{"call": 14166, "smiles": "CN(C(=O)N1CCN(c2ccc(F)cc2)CC1)C1CCCCC1", "score": -1.0542676448822021, "best_so_far": -0.0064347474835813046}
+{"call": 14167, "smiles": "Clc1ccc(N2CC[NH+](CCOc3ccccc3Cl)CC2)c(Cl)c1", "score": -0.6993803381919861, "best_so_far": -0.0064347474835813046}
+{"call": 14168, "smiles": "Oc1cc(O)nc(-c2ccc(OCc3ccccc3)cc2)n1", "score": -1.263447880744934, "best_so_far": -0.0064347474835813046}
+{"call": 14169, "smiles": "CC(C)[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1", "score": -1.1571247577667236, "best_so_far": -0.0064347474835813046}
+{"call": 14170, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@@H]1c1ccccc1", "score": -0.9463223218917847, "best_so_far": -0.0064347474835813046}
+{"call": 14171, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9180719256401062, "best_so_far": -0.0064347474835813046}
+{"call": 14172, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.9584990739822388, "best_so_far": -0.0064347474835813046}
+{"call": 14173, "smiles": "O=C(CNC(=O)c1cccc(Cl)c1)c1ccc(O)cc1", "score": -1.502860426902771, "best_so_far": -0.0064347474835813046}
+{"call": 14174, "smiles": "CCc1ccccc1NC(=O)N1CCO[C@H](C2CCOCC2)C1", "score": -1.5106316804885864, "best_so_far": -0.0064347474835813046}
+{"call": 14175, "smiles": "O=C(NC1CCN(c2ccc(O)cc2)CC1)c1ccccc1Cl", "score": -1.008031964302063, "best_so_far": -0.0064347474835813046}
+{"call": 14176, "smiles": "Cc1cccnc1NC(=O)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0456899404525757, "best_so_far": -0.0064347474835813046}
+{"call": 14177, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.273212194442749, "best_so_far": -0.0064347474835813046}
+{"call": 14178, "smiles": "O=C(Cc1ccccc1)NC[C@H](O)Cc1cccc(Cl)c1", "score": -1.5315836668014526, "best_so_far": -0.0064347474835813046}
+{"call": 14179, "smiles": "Fc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.280613660812378, "best_so_far": -0.0064347474835813046}
+{"call": 14180, "smiles": "Cc1cc(NCc2ccc(N3CCOCC3)cc2)ccc1F", "score": -1.2749909162521362, "best_so_far": -0.0064347474835813046}
+{"call": 14181, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.138473629951477, "best_so_far": -0.0064347474835813046}
+{"call": 14182, "smiles": "C[C@@H]1CC[C@@H](C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)C1", "score": -1.2848093509674072, "best_so_far": -0.0064347474835813046}
+{"call": 14183, "smiles": "Cc1noc(-c2ccccc2NC(=O)c2ccc(C)o2)n1", "score": -1.1515311002731323, "best_so_far": -0.0064347474835813046}
+{"call": 14184, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.0687390565872192, "best_so_far": -0.0064347474835813046}
+{"call": 14185, "smiles": "c1ccc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cn3)CC2)cc1", "score": -0.9974568486213684, "best_so_far": -0.0064347474835813046}
+{"call": 14186, "smiles": "Cc1occc1C(=O)N1CCN(Cc2cc(Br)ccc2Cl)CC1", "score": -0.6617157459259033, "best_so_far": -0.0064347474835813046}
+{"call": 14187, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0376592874526978, "best_so_far": -0.0064347474835813046}
+{"call": 14188, "smiles": "C[C@@](O)(CC(=O)NCc1ccc(Br)cc1)C1CCCCC1", "score": -1.4615833759307861, "best_so_far": -0.0064347474835813046}
+{"call": 14189, "smiles": "O=C(c1cc(F)ccc1F)N1CC[NH+](Cc2ccncc2)CC1", "score": -0.959876537322998, "best_so_far": -0.0064347474835813046}
+{"call": 14190, "smiles": "Cc1ccc(Br)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1", "score": -1.01365327835083, "best_so_far": -0.0064347474835813046}
+{"call": 14191, "smiles": "Cc1cc(C)cc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1", "score": -1.0224729776382446, "best_so_far": -0.0064347474835813046}
+{"call": 14192, "smiles": "Cc1nocc1C(=O)N1CC[NH+](Cc2cc(F)ccc2F)CC1", "score": -0.7558878660202026, "best_so_far": -0.0064347474835813046}
+{"call": 14193, "smiles": "CN1CCN(CCc2nnc(S)n2Cc2ccccc2)CC1", "score": -1.046249508857727, "best_so_far": -0.0064347474835813046}
+{"call": 14194, "smiles": "O=C(NCCOc1ccccc1)c1ccc(Br)o1", "score": -1.5967085361480713, "best_so_far": -0.0064347474835813046}
+{"call": 14195, "smiles": "c1ccc(OCC[NH+]2CCN(c3nnc4ccccn34)CC2)cc1", "score": -1.1865477561950684, "best_so_far": -0.0064347474835813046}
+{"call": 14196, "smiles": "NS(=O)(=O)c1ccc(NCCOc2ccccc2)cc1", "score": -1.6117620468139648, "best_so_far": -0.0064347474835813046}
+{"call": 14197, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(O)cc3)cc2)CC1", "score": -1.4205195903778076, "best_so_far": -0.0064347474835813046}
+{"call": 14198, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cn1", "score": -1.3742297887802124, "best_so_far": -0.0064347474835813046}
+{"call": 14199, "smiles": "Clc1ccc(-c2ccc(OCc3ccc(I)cc3)cc2)cc1", "score": -1.0891245603561401, "best_so_far": -0.0064347474835813046}
+{"call": 14200, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(C)cc3)CC2)cc1", "score": -1.479652762413025, "best_so_far": -0.0064347474835813046}
+{"call": 14201, "smiles": "O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.8735498785972595, "best_so_far": -0.0064347474835813046}
+{"call": 14202, "smiles": "Cc1cccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c1", "score": -1.2221335172653198, "best_so_far": -0.0064347474835813046}
+{"call": 14203, "smiles": "O=C(CCc1ccccc1)NC1CCN(c2ccccc2)CC1", "score": -1.5133713483810425, "best_so_far": -0.0064347474835813046}
+{"call": 14204, "smiles": "O=C(C1OCCc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8269859552383423, "best_so_far": -0.0064347474835813046}
+{"call": 14205, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.1636762619018555, "best_so_far": -0.0064347474835813046}
+{"call": 14206, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC([NH+]2CCCCC2)CC1", "score": -0.6821886897087097, "best_so_far": -0.0064347474835813046}
+{"call": 14207, "smiles": "CC(=O)N1CCC(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)CC1", "score": -0.9772375822067261, "best_so_far": -0.0064347474835813046}
+{"call": 14208, "smiles": "O=C(c1noc2c1CCC2)N1CC[NH+](C[C@H]2CCCCO2)CC1", "score": -1.0781930685043335, "best_so_far": -0.0064347474835813046}
+{"call": 14209, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCOC[C@@H]1c1ccccc1", "score": -0.9341080188751221, "best_so_far": -0.0064347474835813046}
+{"call": 14210, "smiles": "COc1ccc([C@H]2C[NH2+]CCN2C(=O)c2ccc(C)cc2)cc1", "score": -1.099233865737915, "best_so_far": -0.0064347474835813046}
+{"call": 14211, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@H]2c2ccccc2)c(C)c1", "score": -1.210760235786438, "best_so_far": -0.0064347474835813046}
+{"call": 14212, "smiles": "Cc1ccccc1[C@H]1CCCCN1C(=O)COc1ccccc1", "score": -1.3541253805160522, "best_so_far": -0.0064347474835813046}
+{"call": 14213, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.1132293939590454, "best_so_far": -0.0064347474835813046}
+{"call": 14214, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4622185230255127, "best_so_far": -0.0064347474835813046}
+{"call": 14215, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1", "score": -1.0285961627960205, "best_so_far": -0.0064347474835813046}
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+{"call": 14217, "smiles": "CC1(C)NC(C(=O)OCc2ccccc2)c2ccccc2C1=O", "score": -1.051037311553955, "best_so_far": -0.0064347474835813046}
+{"call": 14218, "smiles": "C[C@@H]1CN(Cc2ccc(Cl)cc2)CC[NH+]1Cc1ccccc1", "score": -1.285677433013916, "best_so_far": -0.0064347474835813046}
+{"call": 14219, "smiles": "Clc1ccc(-c2ccc(NCc3cccc(Br)c3)cc2)cc1", "score": -1.0747027397155762, "best_so_far": -0.0064347474835813046}
+{"call": 14220, "smiles": "O=C(CCc1ccccc1)N1CCC(Cc2ccccc2)CC1", "score": -1.5179134607315063, "best_so_far": -0.0064347474835813046}
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+{"call": 14222, "smiles": "Cc1ccc(C)c(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c1", "score": -1.051701307296753, "best_so_far": -0.0064347474835813046}
+{"call": 14223, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8824021220207214, "best_so_far": -0.0064347474835813046}
+{"call": 14224, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -0.9590994715690613, "best_so_far": -0.0064347474835813046}
+{"call": 14225, "smiles": "O=C(c1cc(F)ccc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1348114013671875, "best_so_far": -0.0064347474835813046}
+{"call": 14226, "smiles": "Cc1ccc(Cl)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.159834384918213, "best_so_far": -0.0064347474835813046}
+{"call": 14227, "smiles": "O=C(c1cc(F)ccc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9629185795783997, "best_so_far": -0.0064347474835813046}
+{"call": 14228, "smiles": "O=C(c1cc(Cl)ccc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.0625874996185303, "best_so_far": -0.0064347474835813046}
+{"call": 14229, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9583860635757446, "best_so_far": -0.0064347474835813046}
+{"call": 14230, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.0140150785446167, "best_so_far": -0.0064347474835813046}
+{"call": 14231, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.109973430633545, "best_so_far": -0.0064347474835813046}
+{"call": 14232, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0665113925933838, "best_so_far": -0.0064347474835813046}
+{"call": 14233, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.5275956392288208, "best_so_far": -0.0064347474835813046}
+{"call": 14234, "smiles": "C[NH+]1CCCC[C@@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1", "score": -1.398207664489746, "best_so_far": -0.0064347474835813046}
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+{"call": 14236, "smiles": "Nc1ccc(Cl)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1", "score": -0.9805723428726196, "best_so_far": -0.0064347474835813046}
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+{"call": 14339, "smiles": "O=C(c1nc2ccccc2s1)N1CCC[C@H](Cn2cccn2)C1", "score": -0.8828251361846924, "best_so_far": -0.0064347474835813046}
+{"call": 14340, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -0.9544292092323303, "best_so_far": -0.0064347474835813046}
+{"call": 14341, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0145823955535889, "best_so_far": -0.0064347474835813046}
+{"call": 14342, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.1478625535964966, "best_so_far": -0.0064347474835813046}
+{"call": 14343, "smiles": "CCOc1ccc(NC(=O)c2cc(Cl)on2)cc1", "score": -1.5137908458709717, "best_so_far": -0.0064347474835813046}
+{"call": 14344, "smiles": "Nc1ccc(C(=O)NCC(=O)c2ccc(F)cc2)cc1", "score": -1.4711617231369019, "best_so_far": -0.0064347474835813046}
+{"call": 14345, "smiles": "Nc1cccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc12", "score": -0.44574519991874695, "best_so_far": -0.0064347474835813046}
+{"call": 14346, "smiles": "C[C@]1(CO)CCN(C(=O)C2CCN(c3ccccc3F)CC2)C1", "score": -1.0520998239517212, "best_so_far": -0.0064347474835813046}
+{"call": 14347, "smiles": "CCC(C)NC(=O)c1ccc(N2CC(C)OC(C)C2)cc1", "score": -1.2810065746307373, "best_so_far": -0.0064347474835813046}
+{"call": 14348, "smiles": "O=C(c1cccc(Br)c1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.7504339218139648, "best_so_far": -0.0064347474835813046}
+{"call": 14349, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846933126449585, "best_so_far": -0.0064347474835813046}
+{"call": 14350, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCNC3)CC2)cc1", "score": -1.1020079851150513, "best_so_far": -0.0064347474835813046}
+{"call": 14351, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -0.9951304793357849, "best_so_far": -0.0064347474835813046}
+{"call": 14352, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.4529037475585938, "best_so_far": -0.0064347474835813046}
+{"call": 14353, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -0.9195803999900818, "best_so_far": -0.0064347474835813046}
+{"call": 14354, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC(N2CCCC2=O)CC1", "score": -0.9919232130050659, "best_so_far": -0.0064347474835813046}
+{"call": 14355, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2548009157180786, "best_so_far": -0.0064347474835813046}
+{"call": 14356, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0947813987731934, "best_so_far": -0.0064347474835813046}
+{"call": 14357, "smiles": "Cn1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)cn1", "score": -1.1727144718170166, "best_so_far": -0.0064347474835813046}
+{"call": 14358, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3655494451522827, "best_so_far": -0.0064347474835813046}
+{"call": 14359, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0741606950759888, "best_so_far": -0.0064347474835813046}
+{"call": 14360, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(O)cc2)cc1", "score": -1.5305391550064087, "best_so_far": -0.0064347474835813046}
+{"call": 14361, "smiles": "O=C(CNC(=O)C1CCOCC1)Nc1ccc(Cl)cc1", "score": -1.5303117036819458, "best_so_far": -0.0064347474835813046}
+{"call": 14362, "smiles": "O=C(Cc1ccccc1)NC1(c2ccccc2)CCC[NH2+]CC1", "score": -1.5580263137817383, "best_so_far": -0.0064347474835813046}
+{"call": 14363, "smiles": "Cc1ccc(NC(=O)C(=O)NC2CCCCC2)cc1Br", "score": -1.1840612888336182, "best_so_far": -0.0064347474835813046}
+{"call": 14364, "smiles": "Cc1cc(NC(=O)C(=O)NC2CCCCC2)ccc1F", "score": -1.2980124950408936, "best_so_far": -0.0064347474835813046}
+{"call": 14365, "smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)N1", "score": -1.33633553981781, "best_so_far": -0.0064347474835813046}
+{"call": 14366, "smiles": "O=C(Cc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1", "score": -1.4917501211166382, "best_so_far": -0.0064347474835813046}
+{"call": 14367, "smiles": "O=C(NCc1ccccc1)Nc1ccc(I)cn1", "score": -1.4934154748916626, "best_so_far": -0.0064347474835813046}
+{"call": 14368, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cn2)C[C@H](C)O1", "score": -1.4171415567398071, "best_so_far": -0.0064347474835813046}
+{"call": 14369, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(I)cc3)s2)[nH]1", "score": -0.7256614565849304, "best_so_far": -0.0064347474835813046}
+{"call": 14370, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)cn1", "score": -1.1763206720352173, "best_so_far": -0.0064347474835813046}
+{"call": 14371, "smiles": "O=C(Nc1ccc(F)cc1O)c1ccc(-c2ccccc2)cc1", "score": -1.1209900379180908, "best_so_far": -0.0064347474835813046}
+{"call": 14372, "smiles": "Cc1cccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)c1", "score": -1.5501635074615479, "best_so_far": -0.0064347474835813046}
+{"call": 14373, "smiles": "O=C(N[C@H]1CCOC1)c1ccc(-c2nc3ccccc3s2)cc1", "score": -0.9723286628723145, "best_so_far": -0.0064347474835813046}
+{"call": 14374, "smiles": "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(F)c1", "score": -0.8264419436454773, "best_so_far": -0.0064347474835813046}
+{"call": 14375, "smiles": "O[C@H]1C[C@H](CC2CCCC2)[NH+](Cc2nc3ccccc3s2)C1", "score": -1.0120655298233032, "best_so_far": -0.0064347474835813046}
+{"call": 14376, "smiles": "O=C(c1ccco1)N1CCC(Nc2nc3ccccc3s2)CC1", "score": -0.9341395497322083, "best_so_far": -0.0064347474835813046}
+{"call": 14377, "smiles": "O=C(Nc1ccc(C2CCOCC2)cc1)N1CC[S+]([O-])CC1", "score": -1.395961880683899, "best_so_far": -0.0064347474835813046}
+{"call": 14378, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3Br)cn2)CC1", "score": -0.9481796026229858, "best_so_far": -0.0064347474835813046}
+{"call": 14379, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.1821622848510742, "best_so_far": -0.0064347474835813046}
+{"call": 14380, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8702565431594849, "best_so_far": -0.0064347474835813046}
+{"call": 14381, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.3881678581237793, "best_so_far": -0.0064347474835813046}
+{"call": 14382, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3743751049041748, "best_so_far": -0.0064347474835813046}
+{"call": 14383, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4805930256843567, "best_so_far": -0.0064347474835813046}
+{"call": 14384, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.41816991567611694, "best_so_far": -0.0064347474835813046}
+{"call": 14385, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9701672792434692, "best_so_far": -0.0064347474835813046}
+{"call": 14386, "smiles": "Cc1ccc(-c2csc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.1252626180648804, "best_so_far": -0.0064347474835813046}
+{"call": 14387, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.1353092193603516, "best_so_far": -0.0064347474835813046}
+{"call": 14388, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.2221699953079224, "best_so_far": -0.0064347474835813046}
+{"call": 14389, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccn(-c2ccccc2)n1", "score": -0.88577800989151, "best_so_far": -0.0064347474835813046}
+{"call": 14390, "smiles": "CC(C)CC[NH+]1CCC(NC(=O)c2nc3ccccc3s2)CC1", "score": -0.8518209457397461, "best_so_far": -0.0064347474835813046}
+{"call": 14391, "smiles": "C[C@H]1CN(C(=O)NCc2nc3ccccc3s2)C[C@H](C)O1", "score": -1.0146290063858032, "best_so_far": -0.0064347474835813046}
+{"call": 14392, "smiles": "Cc1cc(C(=O)NCc2nc3ccccc3s2)ccc1Cl", "score": -0.82420414686203, "best_so_far": -0.0064347474835813046}
+{"call": 14393, "smiles": "Cc1ccc(N2CCC[C@H](C(=O)Nc3ccccc3C)C2)cc1", "score": -1.0938528776168823, "best_so_far": -0.0064347474835813046}
+{"call": 14394, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.8918952941894531, "best_so_far": -0.0064347474835813046}
+{"call": 14395, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](N3CCCC3=O)C2)cc1", "score": -1.1571143865585327, "best_so_far": -0.0064347474835813046}
+{"call": 14396, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9378992915153503, "best_so_far": -0.0064347474835813046}
+{"call": 14397, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9123912453651428, "best_so_far": -0.0064347474835813046}
+{"call": 14398, "smiles": "CCc1ccccc1C(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1051483154296875, "best_so_far": -0.0064347474835813046}
+{"call": 14399, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.111446738243103, "best_so_far": -0.0064347474835813046}
+{"call": 14400, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9130895137786865, "best_so_far": -0.0064347474835813046}
+{"call": 14401, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccn(C2CCCCC2)n1", "score": -0.825157105922699, "best_so_far": -0.0064347474835813046}
+{"call": 14402, "smiles": "O=C(NC1CCN(c2nc3ccccc3s2)CC1)[C@@H]1CCCO1", "score": -0.9405435919761658, "best_so_far": -0.0064347474835813046}
+{"call": 14403, "smiles": "O=C(NC1CCN(c2nc3ccccc3s2)CC1)c1ccco1", "score": -0.9606139659881592, "best_so_far": -0.0064347474835813046}
+{"call": 14404, "smiles": "O=C(NC1CCN(c2nc3ccccc3s2)CC1)[C@H]1CCOC1", "score": -0.9289347529411316, "best_so_far": -0.0064347474835813046}
+{"call": 14405, "smiles": "CC(=O)c1ccc(NC(=O)c2ccc(N)c(C)c2)cc1", "score": -1.3083901405334473, "best_so_far": -0.0064347474835813046}
+{"call": 14406, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cc1", "score": -1.1494909524917603, "best_so_far": -0.0064347474835813046}
+{"call": 14407, "smiles": "NC(=O)c1ccc(NC(=O)c2cccc3cccnc23)cc1", "score": -1.020538330078125, "best_so_far": -0.0064347474835813046}
+{"call": 14408, "smiles": "C[C@@H]1CCC[C@@H](C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)C1", "score": -0.9354353547096252, "best_so_far": -0.0064347474835813046}
+{"call": 14409, "smiles": "O=C(NC1CCCC1)C1CCN(c2nc3ccccc3s2)CC1", "score": -0.8590115904808044, "best_so_far": -0.0064347474835813046}
+{"call": 14410, "smiles": "Cc1cc(C(=O)NCc2nc3ccccc3o2)ccc1Cl", "score": -0.9706001281738281, "best_so_far": -0.0064347474835813046}
+{"call": 14411, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccn(-c2ccccc2)n1", "score": -0.9161176681518555, "best_so_far": -0.0064347474835813046}
+{"call": 14412, "smiles": "C[C@@H]1C[C@@H](C)CN(C(=O)NCc2nc3ccccc3s2)C1", "score": -0.8644675612449646, "best_so_far": -0.0064347474835813046}
+{"call": 14413, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.40283656120300293, "best_so_far": -0.0064347474835813046}
+{"call": 14414, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2[nH+]1", "score": -0.6215784549713135, "best_so_far": -0.0064347474835813046}
+{"call": 14415, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.394070565700531, "best_so_far": -0.0064347474835813046}
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+{"call": 14417, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611251711845398, "best_so_far": -0.0064347474835813046}
+{"call": 14418, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.5489079356193542, "best_so_far": -0.0064347474835813046}
+{"call": 14419, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611057698726654, "best_so_far": -0.0064347474835813046}
+{"call": 14420, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6353254318237305, "best_so_far": -0.0064347474835813046}
+{"call": 14421, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584645926952362, "best_so_far": -0.0064347474835813046}
+{"call": 14422, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.9869692921638489, "best_so_far": -0.0064347474835813046}
+{"call": 14423, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5522587299346924, "best_so_far": -0.0064347474835813046}
+{"call": 14424, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.33318111300468445, "best_so_far": -0.0064347474835813046}
+{"call": 14425, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3340001404285431, "best_so_far": -0.0064347474835813046}
+{"call": 14426, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8812905550003052, "best_so_far": -0.0064347474835813046}
+{"call": 14427, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1", "score": -0.67409348487854, "best_so_far": -0.0064347474835813046}
+{"call": 14428, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(N)ccc4n3)CC2)cc1", "score": -0.5559722185134888, "best_so_far": -0.0064347474835813046}
+{"call": 14429, "smiles": "Cc1ccc(C(=O)NCc2nc3ccccc3s2)cc1C", "score": -0.866060197353363, "best_so_far": -0.0064347474835813046}
+{"call": 14430, "smiles": "Nc1cc(C(=O)NCc2nc3ccccc3s2)ccc1F", "score": -0.7568073868751526, "best_so_far": -0.0064347474835813046}
+{"call": 14431, "smiles": "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "score": -0.5955299139022827, "best_so_far": -0.0064347474835813046}
+{"call": 14432, "smiles": "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(Cl)c1", "score": -0.6644766926765442, "best_so_far": -0.0064347474835813046}
+{"call": 14433, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccn(C2CCCCC2)n1", "score": -0.8264479637145996, "best_so_far": -0.0064347474835813046}
+{"call": 14434, "smiles": "O=C(Nc1nc2ccccc2s1)c1cc(C2CCOCC2)on1", "score": -0.9683533310890198, "best_so_far": -0.0064347474835813046}
+{"call": 14435, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccn(C2CCOCC2)n1", "score": -1.0056885480880737, "best_so_far": -0.0064347474835813046}
+{"call": 14436, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccn(C2CCCCC2)n1", "score": -0.8143190145492554, "best_so_far": -0.0064347474835813046}
+{"call": 14437, "smiles": "O=C([O-])C[NH+]1CCC(NC(=O)c2nc3ccccc3s2)CC1", "score": -1.1018054485321045, "best_so_far": -0.0064347474835813046}
+{"call": 14438, "smiles": "CC(C)CC[NH+]1CCC(NC(=O)c2nc3ccccc3s2)CC1", "score": -0.8443270325660706, "best_so_far": -0.0064347474835813046}
+{"call": 14439, "smiles": "O=C([O-])C[NH+]1CCC(NC(=O)c2nc3ccccc3s2)CC1", "score": -1.0034098625183105, "best_so_far": -0.0064347474835813046}
+{"call": 14440, "smiles": "CC(C)CC[NH+]1CCC(NC(=O)c2nc3ccccc3s2)CC1", "score": -0.8362380266189575, "best_so_far": -0.0064347474835813046}
+{"call": 14441, "smiles": "O=C(NC1CCCC1)[C@@H]1CCCN(c2nc3ccccc3s2)C1", "score": -0.8334850668907166, "best_so_far": -0.0064347474835813046}
+{"call": 14442, "smiles": "O=C(NC1CCCC1)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.8738328218460083, "best_so_far": -0.0064347474835813046}
+{"call": 14443, "smiles": "O=C(NC1CCCC1)C1CCN(c2nc3ccccc3s2)CC1", "score": -0.8653097152709961, "best_so_far": -0.0064347474835813046}
+{"call": 14444, "smiles": "O=C(NC1CCCC1)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.8751689195632935, "best_so_far": -0.0064347474835813046}
+{"call": 14445, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3275412619113922, "best_so_far": -0.0064347474835813046}
+{"call": 14446, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3270877003669739, "best_so_far": -0.0064347474835813046}
+{"call": 14447, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3290232717990875, "best_so_far": -0.0064347474835813046}
+{"call": 14448, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.327086865901947, "best_so_far": -0.0064347474835813046}
+{"call": 14449, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3206366300582886, "best_so_far": -0.0064347474835813046}
+{"call": 14450, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3283291757106781, "best_so_far": -0.0064347474835813046}
+{"call": 14451, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.33709901571273804, "best_so_far": -0.0064347474835813046}
+{"call": 14452, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4143504202365875, "best_so_far": -0.0064347474835813046}
+{"call": 14453, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3559574484825134, "best_so_far": -0.0064347474835813046}
+{"call": 14454, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.361127108335495, "best_so_far": -0.0064347474835813046}
+{"call": 14455, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611120581626892, "best_so_far": -0.0064347474835813046}
+{"call": 14456, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3481718599796295, "best_so_far": -0.0064347474835813046}
+{"call": 14457, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611021637916565, "best_so_far": -0.0064347474835813046}
+{"call": 14458, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44412821531295776, "best_so_far": -0.0064347474835813046}
+{"call": 14459, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3251768946647644, "best_so_far": -0.0064347474835813046}
+{"call": 14460, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.42405426502227783, "best_so_far": -0.0064347474835813046}
+{"call": 14461, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39139989018440247, "best_so_far": -0.0064347474835813046}
+{"call": 14462, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3913923501968384, "best_so_far": -0.0064347474835813046}
+{"call": 14463, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39745938777923584, "best_so_far": -0.0064347474835813046}
+{"call": 14464, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39404648542404175, "best_so_far": -0.0064347474835813046}
+{"call": 14465, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940635025501251, "best_so_far": -0.0064347474835813046}
+{"call": 14466, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39140528440475464, "best_so_far": -0.0064347474835813046}
+{"call": 14467, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39406678080558777, "best_so_far": -0.0064347474835813046}
+{"call": 14468, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3914041519165039, "best_so_far": -0.0064347474835813046}
+{"call": 14469, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4662784934043884, "best_so_far": -0.0064347474835813046}
+{"call": 14470, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846784114837646, "best_so_far": -0.0064347474835813046}
+{"call": 14471, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4620516896247864, "best_so_far": -0.0064347474835813046}
+{"call": 14472, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584811329841614, "best_so_far": -0.0064347474835813046}
+{"call": 14473, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6220032572746277, "best_so_far": -0.0064347474835813046}
+{"call": 14474, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.532776415348053, "best_so_far": -0.0064347474835813046}
+{"call": 14475, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5331089496612549, "best_so_far": -0.0064347474835813046}
+{"call": 14476, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6256999969482422, "best_so_far": -0.0064347474835813046}
+{"call": 14477, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Br)cc3)cn2)cc1", "score": -1.0917277336120605, "best_so_far": -0.0064347474835813046}
+{"call": 14478, "smiles": "Nc1ccc(N2CCC(OCc3cccc(F)c3)CC2)cc1", "score": -1.2960929870605469, "best_so_far": -0.0064347474835813046}
+{"call": 14479, "smiles": "[NH3+]C1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0391932725906372, "best_so_far": -0.0064347474835813046}
+{"call": 14480, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(C)cc3o2)cc1", "score": -1.1523151397705078, "best_so_far": -0.0064347474835813046}
+{"call": 14481, "smiles": "Fc1cccc(C[NH2+][C@H]2CCCC[C@H]2c2ccc(Br)cc2)c1", "score": -1.1068247556686401, "best_so_far": -0.0064347474835813046}
+{"call": 14482, "smiles": "CCC(C)(C(=O)O)c1ccc(OCc2ccccc2)cc1", "score": -1.5623126029968262, "best_so_far": -0.0064347474835813046}
+{"call": 14483, "smiles": "O=C(Nc1c(O)cccc1Cl)C1C[NH+](C2CCOCC2)C1", "score": -1.0940076112747192, "best_so_far": -0.0064347474835813046}
+{"call": 14484, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2192425727844238, "best_so_far": -0.0064347474835813046}
+{"call": 14485, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8851445317268372, "best_so_far": -0.0064347474835813046}
+{"call": 14486, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)s1", "score": -0.9406275749206543, "best_so_far": -0.0064347474835813046}
+{"call": 14487, "smiles": "CN(C(=O)c1ccccc1)[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.1352965831756592, "best_so_far": -0.0064347474835813046}
+{"call": 14488, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)N1CCc2[nH]ncc2C1", "score": -0.6409345269203186, "best_so_far": -0.0064347474835813046}
+{"call": 14489, "smiles": "COc1ccccc1N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.058153748512268, "best_so_far": -0.0064347474835813046}
+{"call": 14490, "smiles": "Nc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.081418752670288, "best_so_far": -0.0064347474835813046}
+{"call": 14491, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.168491244316101, "best_so_far": -0.0064347474835813046}
+{"call": 14492, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cn1", "score": -0.9276822805404663, "best_so_far": -0.0064347474835813046}
+{"call": 14493, "smiles": "O=C(Cc1ccc(C(=O)[O-])cc1)Nc1ccc(Br)nc1", "score": -1.2439044713974, "best_so_far": -0.0064347474835813046}
+{"call": 14494, "smiles": "Clc1ccc(-c2ccc(CNc3ccc(Br)cc3)cc2)cc1", "score": -1.0745227336883545, "best_so_far": -0.0064347474835813046}
+{"call": 14495, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1759374141693115, "best_so_far": -0.0064347474835813046}
+{"call": 14496, "smiles": "O=C(NCCc1ccccc1)c1cc2c([nH]c1=O)CCCC2", "score": -1.1377019882202148, "best_so_far": -0.0064347474835813046}
+{"call": 14497, "smiles": "O=C([C@@H]1CCCC[C@H]1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1992979049682617, "best_so_far": -0.0064347474835813046}
+{"call": 14498, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)CC1)c1cccc(Cl)c1", "score": -1.1885929107666016, "best_so_far": -0.0064347474835813046}
+{"call": 14499, "smiles": "CCc1ccc(C[NH+]2Cc3ccccc3[C@H]2c2ccccc2)cc1", "score": -1.232143521308899, "best_so_far": -0.0064347474835813046}
+{"call": 14500, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9423789978027344, "best_so_far": -0.0064347474835813046}
+{"call": 14501, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9741595983505249, "best_so_far": -0.0064347474835813046}
+{"call": 14502, "smiles": "Cc1cc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)no1", "score": -1.2708301544189453, "best_so_far": -0.0064347474835813046}
+{"call": 14503, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1401923894882202, "best_so_far": -0.0064347474835813046}
+{"call": 14504, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(C)cc2)cc1", "score": -1.5568357706069946, "best_so_far": -0.0064347474835813046}
+{"call": 14505, "smiles": "Nc1cc(-c2ccccc2)ccc1OCc1ccc(O)cc1", "score": -1.3627395629882812, "best_so_far": -0.0064347474835813046}
+{"call": 14506, "smiles": "O=C(c1ccc(F)cc1Br)N1CCCC[C@@H]1Cc1ccccc1", "score": -0.8715571761131287, "best_so_far": -0.0064347474835813046}
+{"call": 14507, "smiles": "CCCCOc1ccc(NC(=O)C2CCCCC2)cc1", "score": -1.613595724105835, "best_so_far": -0.0064347474835813046}
+{"call": 14508, "smiles": "Nc1ccc(CC(=O)NCc2cn3ccccc3[nH+]2)cc1", "score": -1.4506622552871704, "best_so_far": -0.0064347474835813046}
+{"call": 14509, "smiles": "O=C(NC1CCCC1)N1CCC[C@H]1c1ccc(F)c(Cl)c1", "score": -0.9206883311271667, "best_so_far": -0.0064347474835813046}
+{"call": 14510, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(F)c(F)c2)CC1", "score": -0.9443237781524658, "best_so_far": -0.0064347474835813046}
+{"call": 14511, "smiles": "Cc1ccc(C(=O)NC[C@@H](C)C[NH+]2CCOCC2)cc1O", "score": -1.5513954162597656, "best_so_far": -0.0064347474835813046}
+{"call": 14512, "smiles": "CC(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(C)c2)C1", "score": -1.068384051322937, "best_so_far": -0.0064347474835813046}
+{"call": 14513, "smiles": "O=CNC[C@@H]1CCCCO1", "score": -2.006054639816284, "best_so_far": -0.0064347474835813046}
+{"call": 14514, "smiles": "Cc1ccc(NC(=O)OCc2ccccc2)cc1", "score": -1.69807767868042, "best_so_far": -0.0064347474835813046}
+{"call": 14515, "smiles": "Cc1ccc(CN2CC[NH2+]C[C@H]2Cc2ccccc2)cc1Cl", "score": -1.1367981433868408, "best_so_far": -0.0064347474835813046}
+{"call": 14516, "smiles": "CC(C)c1nc(C(=O)NCc2ccccc2)cs1", "score": -1.5757375955581665, "best_so_far": -0.0064347474835813046}
+{"call": 14517, "smiles": "[CH]c1ccc(NC(=O)c2cccc(N3CCOCC3)c2)c(C)c1", "score": -1.1859991550445557, "best_so_far": -0.0064347474835813046}
+{"call": 14518, "smiles": "O=C(C1CCCCC1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.9174243211746216, "best_so_far": -0.0064347474835813046}
+{"call": 14519, "smiles": "O=C(C1CCCCC1)N1CCN(CCc2ccc(F)cc2)CC1", "score": -1.373259425163269, "best_so_far": -0.0064347474835813046}
+{"call": 14520, "smiles": "O=C(Nc1ccc(F)cc1Br)c1ccc(N2CCOCC2)nc1", "score": -0.9091373085975647, "best_so_far": -0.0064347474835813046}
+{"call": 14521, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(I)cc1", "score": -0.9708887934684753, "best_so_far": -0.0064347474835813046}
+{"call": 14522, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@@H]2c2ccccc2)c(C)c1", "score": -1.090336799621582, "best_so_far": -0.0064347474835813046}
+{"call": 14523, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9661211967468262, "best_so_far": -0.0064347474835813046}
+{"call": 14524, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9485617280006409, "best_so_far": -0.0064347474835813046}
+{"call": 14525, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)o1", "score": -1.0951557159423828, "best_so_far": -0.0064347474835813046}
+{"call": 14526, "smiles": "Cc1cc(C(=O)N[C@H]2CCCN(c3ccn(C)n3)C2)no1", "score": -1.057195782661438, "best_so_far": -0.0064347474835813046}
+{"call": 14527, "smiles": "Cc1ccc([C@H]2OCC[C@H]2NC(=O)N2CCO[C@@H](C)C2)s1", "score": -1.403364658355713, "best_so_far": -0.0064347474835813046}
+{"call": 14528, "smiles": "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -0.9996482729911804, "best_so_far": -0.0064347474835813046}
+{"call": 14529, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023197174072266, "best_so_far": -0.0064347474835813046}
+{"call": 14530, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.852226197719574, "best_so_far": -0.0064347474835813046}
+{"call": 14531, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.438921332359314, "best_so_far": -0.0064347474835813046}
+{"call": 14532, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5331152677536011, "best_so_far": -0.0064347474835813046}
+{"call": 14533, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0126539468765259, "best_so_far": -0.0064347474835813046}
+{"call": 14534, "smiles": "CC(=O)Nc1ccc(COc2ccccc2)cc1", "score": -1.6984614133834839, "best_so_far": -0.0064347474835813046}
+{"call": 14535, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(C)c1", "score": -1.3459761142730713, "best_so_far": -0.0064347474835813046}
+{"call": 14536, "smiles": "Oc1cc(NCc2ccc(Br)cc2)nc(-c2ccccc2)n1", "score": -1.0054755210876465, "best_so_far": -0.0064347474835813046}
+{"call": 14537, "smiles": "O=C(N[C@H]1CCC2(CCC2)C1)c1ccc(-c2ccccc2)cc1", "score": -1.40865957736969, "best_so_far": -0.0064347474835813046}
+{"call": 14538, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.1101521253585815, "best_so_far": -0.0064347474835813046}
+{"call": 14539, "smiles": "CN1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "score": -1.130218505859375, "best_so_far": -0.0064347474835813046}
+{"call": 14540, "smiles": "COc1ccc(CCNC(=O)[C@@H]2CCOc3ccccc32)cc1", "score": -1.2984015941619873, "best_so_far": -0.0064347474835813046}
+{"call": 14541, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1", "score": -0.9078834652900696, "best_so_far": -0.0064347474835813046}
+{"call": 14542, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.208346962928772, "best_so_far": -0.0064347474835813046}
+{"call": 14543, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3I)CC2)cc1", "score": -0.5883025527000427, "best_so_far": -0.0064347474835813046}
+{"call": 14544, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.0201951265335083, "best_so_far": -0.0064347474835813046}
+{"call": 14545, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0524234771728516, "best_so_far": -0.0064347474835813046}
+{"call": 14546, "smiles": "CC(=O)N1CCN(C(=O)COc2ccc(I)cc2)CC1", "score": -1.2890347242355347, "best_so_far": -0.0064347474835813046}
+{"call": 14547, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -1.0206642150878906, "best_so_far": -0.0064347474835813046}
+{"call": 14548, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8871405124664307, "best_so_far": -0.0064347474835813046}
+{"call": 14549, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(Cl)c1", "score": -1.030580997467041, "best_so_far": -0.0064347474835813046}
+{"call": 14550, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(Cl)c1", "score": -0.9884811043739319, "best_so_far": -0.0064347474835813046}
+{"call": 14551, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.0387215614318848, "best_so_far": -0.0064347474835813046}
+{"call": 14552, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(O)c1", "score": -1.2178339958190918, "best_so_far": -0.0064347474835813046}
+{"call": 14553, "smiles": "O=C1CN(C(=O)Nc2ccccc2C2CCCCC2)CCN1", "score": -1.205338954925537, "best_so_far": -0.0064347474835813046}
+{"call": 14554, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCC(OC2CCCCC2)CC1", "score": -1.0721418857574463, "best_so_far": -0.0064347474835813046}
+{"call": 14555, "smiles": "Nc1ccc(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c(F)c1", "score": -0.9588497877120972, "best_so_far": -0.0064347474835813046}
+{"call": 14556, "smiles": "Cc1ccc(NC(=O)N2CCC[NH+](C3CCCCC3)CC2)cc1", "score": -1.2883187532424927, "best_so_far": -0.0064347474835813046}
+{"call": 14557, "smiles": "[NH3+]c1ccc(NC(=O)N2CCC[C@H]2c2ncc[nH]2)cc1F", "score": -0.9923697710037231, "best_so_far": -0.0064347474835813046}
+{"call": 14558, "smiles": "O=C(Nc1cnn(C2CCCC2)c1)c1ccc(Br)c(F)c1", "score": -0.796488881111145, "best_so_far": -0.0064347474835813046}
+{"call": 14559, "smiles": "O=C(Nc1ccc(O)c(Br)c1)c1ccn(C2CCCC2)n1", "score": -0.974846601486206, "best_so_far": -0.0064347474835813046}
+{"call": 14560, "smiles": "Cc1ccc(C(=O)N[C@@H]2CC[NH+](C3CCCC3)C2)cc1C", "score": -1.1321460008621216, "best_so_far": -0.0064347474835813046}
+{"call": 14561, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(F)c(C)c2)CC1", "score": -1.0493487119674683, "best_so_far": -0.0064347474835813046}
+{"call": 14562, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(F)c(C)c2)CC1", "score": -1.1522635221481323, "best_so_far": -0.0064347474835813046}
+{"call": 14563, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(F)c(C)c2)CC1", "score": -1.1724072694778442, "best_so_far": -0.0064347474835813046}
+{"call": 14564, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(F)c(C)c2)CC1", "score": -1.1649435758590698, "best_so_far": -0.0064347474835813046}
+{"call": 14565, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.972118616104126, "best_so_far": -0.0064347474835813046}
+{"call": 14566, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1679359674453735, "best_so_far": -0.0064347474835813046}
+{"call": 14567, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cn1", "score": -0.9327149987220764, "best_so_far": -0.0064347474835813046}
+{"call": 14568, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -0.9296129941940308, "best_so_far": -0.0064347474835813046}
+{"call": 14569, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)cc1Cl", "score": -1.0516630411148071, "best_so_far": -0.0064347474835813046}
+{"call": 14570, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Br", "score": -0.8683031797409058, "best_so_far": -0.0064347474835813046}
+{"call": 14571, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -1.078891634941101, "best_so_far": -0.0064347474835813046}
+{"call": 14572, "smiles": "Nc1cc(Cl)ccc1C(=O)Nc1ccc(-c2ccccc2)cn1", "score": -0.8957158327102661, "best_so_far": -0.0064347474835813046}
+{"call": 14573, "smiles": "Cc1ccc(CN2CCN(C(=O)c3cccnc3C)CC2)cc1", "score": -1.123821496963501, "best_so_far": -0.0064347474835813046}
+{"call": 14574, "smiles": "Cc1ccc(C(=O)N2CCN(C(C)c3ccccc3)CC2)cc1", "score": -1.1544111967086792, "best_so_far": -0.0064347474835813046}
+{"call": 14575, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1", "score": -0.6448779702186584, "best_so_far": -0.0064347474835813046}
+{"call": 14576, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.5887735486030579, "best_so_far": -0.0064347474835813046}
+{"call": 14577, "smiles": "Nc1ccc(C(=O)N[C@@H]2CC[NH+](C3CCCC3)C2)cc1F", "score": -0.9970691800117493, "best_so_far": -0.0064347474835813046}
+{"call": 14578, "smiles": "Cc1cc(C(=O)Nc2nc(C3CCCC3)cs2)ccc1F", "score": -0.820904016494751, "best_so_far": -0.0064347474835813046}
+{"call": 14579, "smiles": "Cc1ccc(C(=O)N[C@@H]2CC[NH+](C3CCCC3)C2)cc1C", "score": -1.2462475299835205, "best_so_far": -0.0064347474835813046}
+{"call": 14580, "smiles": "Cc1ccc(C(=O)Nc2nc(C3CCCC3)cs2)cc1O", "score": -0.9784049391746521, "best_so_far": -0.0064347474835813046}
+{"call": 14581, "smiles": "Nc1ccc(C(=O)N[C@H]2CC[NH2+]C[C@@H]2c2ccccc2)c(F)c1", "score": -0.8928689956665039, "best_so_far": -0.0064347474835813046}
+{"call": 14582, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0324954986572266, "best_so_far": -0.0064347474835813046}
+{"call": 14583, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1O", "score": -1.2486729621887207, "best_so_far": -0.0064347474835813046}
+{"call": 14584, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1O", "score": -0.9952811002731323, "best_so_far": -0.0064347474835813046}
+{"call": 14585, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6486960649490356, "best_so_far": -0.0064347474835813046}
+{"call": 14586, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3912448585033417, "best_so_far": -0.0064347474835813046}
+{"call": 14587, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5331234931945801, "best_so_far": -0.0064347474835813046}
+{"call": 14588, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5521356463432312, "best_so_far": -0.0064347474835813046}
+{"call": 14589, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.1935086250305176, "best_so_far": -0.0064347474835813046}
+{"call": 14590, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1Cl", "score": -0.9455421566963196, "best_so_far": -0.0064347474835813046}
+{"call": 14591, "smiles": "Nc1cc(F)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.094221830368042, "best_so_far": -0.0064347474835813046}
+{"call": 14592, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0717025995254517, "best_so_far": -0.0064347474835813046}
+{"call": 14593, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8733943104743958, "best_so_far": -0.0064347474835813046}
+{"call": 14594, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(O)c(F)c3)CC2)cc1", "score": -1.0258578062057495, "best_so_far": -0.0064347474835813046}
+{"call": 14595, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.801690936088562, "best_so_far": -0.0064347474835813046}
+{"call": 14596, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.871614933013916, "best_so_far": -0.0064347474835813046}
+{"call": 14597, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -1.110791802406311, "best_so_far": -0.0064347474835813046}
+{"call": 14598, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.005055546760559, "best_so_far": -0.0064347474835813046}
+{"call": 14599, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.065464735031128, "best_so_far": -0.0064347474835813046}
+{"call": 14600, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cn1", "score": -0.932697594165802, "best_so_far": -0.0064347474835813046}
+{"call": 14601, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0671160221099854, "best_so_far": -0.0064347474835813046}
+{"call": 14602, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0061798095703125, "best_so_far": -0.0064347474835813046}
+{"call": 14603, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nc1", "score": -0.9245172739028931, "best_so_far": -0.0064347474835813046}
+{"call": 14604, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9980519413948059, "best_so_far": -0.0064347474835813046}
+{"call": 14605, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", "score": -1.2651926279067993, "best_so_far": -0.0064347474835813046}
+{"call": 14606, "smiles": "CC(C)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.0417248010635376, "best_so_far": -0.0064347474835813046}
+{"call": 14607, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.960064709186554, "best_so_far": -0.0064347474835813046}
+{"call": 14608, "smiles": "N#Cc1ccc(NC(=O)c2ccn(C3CCCCC3)n2)cc1", "score": -1.2261461019515991, "best_so_far": -0.0064347474835813046}
+{"call": 14609, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1084040403366089, "best_so_far": -0.0064347474835813046}
+{"call": 14610, "smiles": "Cc1nn(C)cc1C(=O)N[C@@H]1CCCO[C@@H]1c1ccccc1Cl", "score": -0.7253609895706177, "best_so_far": -0.0064347474835813046}
+{"call": 14611, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.7519285082817078, "best_so_far": -0.0064347474835813046}
+{"call": 14612, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.1001098155975342, "best_so_far": -0.0064347474835813046}
+{"call": 14613, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1", "score": -1.113045334815979, "best_so_far": -0.0064347474835813046}
+{"call": 14614, "smiles": "CC(C)C[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(Br)cc1", "score": -1.413035273551941, "best_so_far": -0.0064347474835813046}
+{"call": 14615, "smiles": "CC(C)c1ccc(C[NH+]2CCN(c3cnn(C)c3)CC2)cc1", "score": -1.0887843370437622, "best_so_far": -0.0064347474835813046}
+{"call": 14616, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.5028977394104004, "best_so_far": -0.0064347474835813046}
+{"call": 14617, "smiles": "O=C(C[NH+]1CCc2sccc2C1)NCc1ccc(Cl)cc1", "score": -1.119436264038086, "best_so_far": -0.0064347474835813046}
+{"call": 14618, "smiles": "C[NH+]1CCCN(C(=O)N[C@H]2CCCN(c3ccccc3)C2)CC1", "score": -1.3480886220932007, "best_so_far": -0.0064347474835813046}
+{"call": 14619, "smiles": "C[C@@H]1C[NH+](CC(=O)NCc2ccc(F)cc2Br)C[C@H](C)O1", "score": -1.0708668231964111, "best_so_far": -0.0064347474835813046}
+{"call": 14620, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1721984148025513, "best_so_far": -0.0064347474835813046}
+{"call": 14621, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.1252185106277466, "best_so_far": -0.0064347474835813046}
+{"call": 14622, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.38620924949646, "best_so_far": -0.0064347474835813046}
+{"call": 14623, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)cc1C", "score": -0.8283241391181946, "best_so_far": -0.0064347474835813046}
+{"call": 14624, "smiles": "O=C(CCc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.6611385941505432, "best_so_far": -0.0064347474835813046}
+{"call": 14625, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.0994104146957397, "best_so_far": -0.0064347474835813046}
+{"call": 14626, "smiles": "O=C(c1ccc(F)cc1)N1CCC[C@@H](Cc2ccccc2Cl)C1", "score": -0.9143663644790649, "best_so_far": -0.0064347474835813046}
+{"call": 14627, "smiles": "CCC[C@@H](C)C(=O)N1CCC(C(=O)NC2CCOCC2)CC1", "score": -1.3208644390106201, "best_so_far": -0.0064347474835813046}
+{"call": 14628, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.8705238699913025, "best_so_far": -0.0064347474835813046}
+{"call": 14629, "smiles": "C[C@@H]1CCN(C(=O)C(=O)NCc2ccccc2)C[C@@H]1C", "score": -1.4903676509857178, "best_so_far": -0.0064347474835813046}
+{"call": 14630, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(Cl)cc1)CC2", "score": -0.7558255791664124, "best_so_far": -0.0064347474835813046}
+{"call": 14631, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2988542318344116, "best_so_far": -0.0064347474835813046}
+{"call": 14632, "smiles": "CC(C)(C)C(=O)NCc1ccc(N2CCNC2=O)cc1", "score": -1.2958189249038696, "best_so_far": -0.0064347474835813046}
+{"call": 14633, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.8831244707107544, "best_so_far": -0.0064347474835813046}
+{"call": 14634, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.463646411895752, "best_so_far": -0.0064347474835813046}
+{"call": 14635, "smiles": "Cc1ccccc1CC1CCN(C(=O)c2ccc(Cl)nc2)CC1", "score": -0.8789826035499573, "best_so_far": -0.0064347474835813046}
+{"call": 14636, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.3168129920959473, "best_so_far": -0.0064347474835813046}
+{"call": 14637, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.5281344652175903, "best_so_far": -0.0064347474835813046}
+{"call": 14638, "smiles": "O=C(CCc1ccc(F)cc1)N1CCN(c2nnc3ccccn23)CC1", "score": -0.7085179686546326, "best_so_far": -0.0064347474835813046}
+{"call": 14639, "smiles": "O=C(CCc1ccccc1)N1CCN(c2cnc3ccccc3n2)CC1", "score": -0.8477219939231873, "best_so_far": -0.0064347474835813046}
+{"call": 14640, "smiles": "O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1", "score": -1.2268173694610596, "best_so_far": -0.0064347474835813046}
+{"call": 14641, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2458244562149048, "best_so_far": -0.0064347474835813046}
+{"call": 14642, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.2011300325393677, "best_so_far": -0.0064347474835813046}
+{"call": 14643, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CCCO[C@H]1c1ccccc1", "score": -1.2026760578155518, "best_so_far": -0.0064347474835813046}
+{"call": 14644, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.1517246961593628, "best_so_far": -0.0064347474835813046}
+{"call": 14645, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)[C@@H]1CCCCO1", "score": -0.8320014476776123, "best_so_far": -0.0064347474835813046}
+{"call": 14646, "smiles": "NC(=O)[C@@H]1CCCCN1C(=O)Nc1ccc(Cl)c(Cl)c1", "score": -0.8086597919464111, "best_so_far": -0.0064347474835813046}
+{"call": 14647, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)C1CC1C1CCOCC1", "score": -1.3726308345794678, "best_so_far": -0.0064347474835813046}
+{"call": 14648, "smiles": "O=C(C1CCOCC1)N1CC[NH+](Cc2ccc(F)cc2Cl)CC1", "score": -1.0480281114578247, "best_so_far": -0.0064347474835813046}
+{"call": 14649, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Cl)cc3o2)cn1", "score": -1.0097917318344116, "best_so_far": -0.0064347474835813046}
+{"call": 14650, "smiles": "CC(=O)N1CCC[C@@H](NC(=O)c2ccc(O)c(F)c2)C1", "score": -1.0790092945098877, "best_so_far": -0.0064347474835813046}
+{"call": 14651, "smiles": "Cc1ccc(CNC(=O)N2CCC3(CCOCC3)C2)nc1", "score": -1.5180602073669434, "best_so_far": -0.0064347474835813046}
+{"call": 14652, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(Cl)nc3)[nH]c2c1", "score": -0.7686482071876526, "best_so_far": -0.0064347474835813046}
+{"call": 14653, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5382324457168579, "best_so_far": -0.0064347474835813046}
+{"call": 14654, "smiles": "Fc1ccc(CNCc2ccc3c(c2)CCO3)cc1F", "score": -1.241452693939209, "best_so_far": -0.0064347474835813046}
+{"call": 14655, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)CC(C)(C)O3)cc1C", "score": -1.0553350448608398, "best_so_far": -0.0064347474835813046}
+{"call": 14656, "smiles": "Cc1cc(CC(N)=O)ccc1F", "score": -1.7580101490020752, "best_so_far": -0.0064347474835813046}
+{"call": 14657, "smiles": "O=C(NC1CCN(c2noc3ccccc23)CC1)[C@@H]1CCOC1", "score": -1.1084223985671997, "best_so_far": -0.0064347474835813046}
+{"call": 14658, "smiles": "O=C1CCN(C(=O)Nc2ccccc2N2CCCCC2)CC1", "score": -1.2986091375350952, "best_so_far": -0.0064347474835813046}
+{"call": 14659, "smiles": "Cc1ccc(C(=O)NC2(C)CC[NH+](CCO)CC2)c(C)c1", "score": -1.3315365314483643, "best_so_far": -0.0064347474835813046}
+{"call": 14660, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3cc(C)[nH]n3)C2)cc1", "score": -1.1020269393920898, "best_so_far": -0.0064347474835813046}
+{"call": 14661, "smiles": "C[C@@H](CCC1CCOCC1)NC(=O)[C@@H]1CC12CCCCC2", "score": -1.5423626899719238, "best_so_far": -0.0064347474835813046}
+{"call": 14662, "smiles": "C[C@H]1CCC[C@@H]([NH+]2CCN(C(=O)N[C@H]3CCCC[C@@H]3C)CC2)C1", "score": -1.064261555671692, "best_so_far": -0.0064347474835813046}
+{"call": 14663, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0566991567611694, "best_so_far": -0.0064347474835813046}
+{"call": 14664, "smiles": "O=C(c1ccc(F)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.1445486545562744, "best_so_far": -0.0064347474835813046}
+{"call": 14665, "smiles": "CC(C)[C@H](CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -0.8613670468330383, "best_so_far": -0.0064347474835813046}
+{"call": 14666, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1296595335006714, "best_so_far": -0.0064347474835813046}
+{"call": 14667, "smiles": "NN=C(O)c1cccc(N2CCN(C(=O)Cc3ccccc3)CC2)c1", "score": -1.116896390914917, "best_so_far": -0.0064347474835813046}
+{"call": 14668, "smiles": "NS(=O)(=O)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.991152822971344, "best_so_far": -0.0064347474835813046}
+{"call": 14669, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1N", "score": -0.5039228200912476, "best_so_far": -0.0064347474835813046}
+{"call": 14670, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)C(C)C2)cc1Cl", "score": -0.48333853483200073, "best_so_far": -0.0064347474835813046}
+{"call": 14671, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41315096616744995, "best_so_far": -0.0064347474835813046}
+{"call": 14672, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)ccc1F", "score": -0.5495014786720276, "best_so_far": -0.0064347474835813046}
+{"call": 14673, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)CCc2ccc(Cl)cc2)CC1", "score": -1.020318627357483, "best_so_far": -0.0064347474835813046}
+{"call": 14674, "smiles": "O=C(CCc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1", "score": -1.3855352401733398, "best_so_far": -0.0064347474835813046}
+{"call": 14675, "smiles": "O=C(CCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "score": -1.230484962463379, "best_so_far": -0.0064347474835813046}
+{"call": 14676, "smiles": "Cc1ccc(CCC(=O)N2CCN(c3ccc(C#N)cc3)CC2)cc1", "score": -1.0626442432403564, "best_so_far": -0.0064347474835813046}
+{"call": 14677, "smiles": "O=C(NCc1cc2ccc(O)cc2o1)c1ccc(Cl)nc1", "score": -1.1592389345169067, "best_so_far": -0.0064347474835813046}
+{"call": 14678, "smiles": "Cc1ccc(C(=O)NCc2ccc3nc(C)[nH]c3c2)cn1", "score": -0.8819848299026489, "best_so_far": -0.0064347474835813046}
+{"call": 14679, "smiles": "Cc1ccc(C(=O)NCc2ccc3nc(C)[nH]c3c2)nc1", "score": -0.9158270359039307, "best_so_far": -0.0064347474835813046}
+{"call": 14680, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(F)cc3[nH]2)cc1", "score": -1.0396467447280884, "best_so_far": -0.0064347474835813046}
+{"call": 14681, "smiles": "CC(C)(C)C(=O)N1CCCC[C@H]1C(=O)NC1CCCC1", "score": -1.2248833179473877, "best_so_far": -0.0064347474835813046}
+{"call": 14682, "smiles": "C[NH+]1CCC(NC(=O)N2CCCC[C@@H]2c2ccc(Cl)cc2)CC1", "score": -1.039123773574829, "best_so_far": -0.0064347474835813046}
+{"call": 14683, "smiles": "O=C(NC1CCCCCC1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.166368842124939, "best_so_far": -0.0064347474835813046}
+{"call": 14684, "smiles": "O=C([O-])[C@H]1CCCCN1C(=O)N[C@H]1CCc2ccccc2C1", "score": -1.0617512464523315, "best_so_far": -0.0064347474835813046}
+{"call": 14685, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@H]1CCCCO1", "score": -0.9608266353607178, "best_so_far": -0.0064347474835813046}
+{"call": 14686, "smiles": "CC(C)[C@@H](C)C(=O)N1CCC(NC(=O)C2CCCCC2)CC1", "score": -1.1754924058914185, "best_so_far": -0.0064347474835813046}
+{"call": 14687, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@@H]1CCCCO1", "score": -0.9636925458908081, "best_so_far": -0.0064347474835813046}
+{"call": 14688, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@@H]1CCCCO1", "score": -0.9543678164482117, "best_so_far": -0.0064347474835813046}
+{"call": 14689, "smiles": "O=C(CCc1ccc(Cl)cc1)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.6085830330848694, "best_so_far": -0.0064347474835813046}
+{"call": 14690, "smiles": "Cc1ccc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)sc2c1", "score": -0.7462453842163086, "best_so_far": -0.0064347474835813046}
+{"call": 14691, "smiles": "O=C(CCc1ccc(Cl)cc1)N1CCC(c2c[nH]c3ccccc23)CC1", "score": -0.740544855594635, "best_so_far": -0.0064347474835813046}
+{"call": 14692, "smiles": "O=C(CCc1ccccc1)N1CCN(C2CCc3ccccc3C2)CC1", "score": -0.9986658096313477, "best_so_far": -0.0064347474835813046}
+{"call": 14693, "smiles": "N#CC(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1", "score": -0.6412281394004822, "best_so_far": -0.0064347474835813046}
+{"call": 14694, "smiles": "Nc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0352495908737183, "best_so_far": -0.0064347474835813046}
+{"call": 14695, "smiles": "Cc1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)cc1", "score": -1.4653759002685547, "best_so_far": -0.0064347474835813046}
+{"call": 14696, "smiles": "OC(CN1CCN(c2ccc(F)cc2)CC1)=NCCc1ccc(Cl)cc1", "score": -0.9086602330207825, "best_so_far": -0.0064347474835813046}
+{"call": 14697, "smiles": "CN1CCN(c2ccc(Br)cc2)CC1", "score": -1.6018446683883667, "best_so_far": -0.0064347474835813046}
+{"call": 14698, "smiles": "CS(=O)(=O)c1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)o1", "score": -1.1560876369476318, "best_so_far": -0.0064347474835813046}
+{"call": 14699, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4221855401992798, "best_so_far": -0.0064347474835813046}
+{"call": 14700, "smiles": "Cc1ccc(N2CCN(Cc3ccc(S(N)(=O)=O)s3)CC2)cc1", "score": -1.0675817728042603, "best_so_far": -0.0064347474835813046}
+{"call": 14701, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1N", "score": -0.49717724323272705, "best_so_far": -0.0064347474835813046}
+{"call": 14702, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3459970951080322, "best_so_far": -0.0064347474835813046}
+{"call": 14703, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.4084264934062958, "best_so_far": -0.0064347474835813046}
+{"call": 14704, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1Cl", "score": -0.4035104811191559, "best_so_far": -0.0064347474835813046}
+{"call": 14705, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37804609537124634, "best_so_far": -0.0064347474835813046}
+{"call": 14706, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273752212524414, "best_so_far": -0.0064347474835813046}
+{"call": 14707, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)cc1", "score": -0.5352251529693604, "best_so_far": -0.0064347474835813046}
+{"call": 14708, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.529511034488678, "best_so_far": -0.0064347474835813046}
+{"call": 14709, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.42989978194236755, "best_so_far": -0.0064347474835813046}
+{"call": 14710, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Br)c(O)c2)CCN1c1ccc(F)cc1", "score": -0.5380367636680603, "best_so_far": -0.0064347474835813046}
+{"call": 14711, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.4797787070274353, "best_so_far": -0.0064347474835813046}
+{"call": 14712, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)ccc1F", "score": -0.5705598592758179, "best_so_far": -0.0064347474835813046}
+{"call": 14713, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(O)c3)CC2)ccc1F", "score": -0.5997600555419922, "best_so_far": -0.0064347474835813046}
+{"call": 14714, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5085157752037048, "best_so_far": -0.0064347474835813046}
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+{"call": 14716, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.36417075991630554, "best_so_far": -0.0064347474835813046}
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+{"call": 14718, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)[C@H](C)C2)cc1Br", "score": -0.40123698115348816, "best_so_far": -0.0064347474835813046}
+{"call": 14719, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c([O-])c2)CCN1c1ccc(F)cc1", "score": -0.4990644156932831, "best_so_far": -0.0064347474835813046}
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+{"call": 14722, "smiles": "Cc1ccc(CCC(=O)N2CCN(c3ccc4[nH]ncc4n3)CC2)cc1", "score": -0.8121017217636108, "best_so_far": -0.0064347474835813046}
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+{"call": 14724, "smiles": "Cc1ccc(CCC(=O)N2CCN(c3ccc(C#N)cc3)CC2)cc1", "score": -1.1381235122680664, "best_so_far": -0.0064347474835813046}
+{"call": 14725, "smiles": "N#CC(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.706109344959259, "best_so_far": -0.0064347474835813046}
+{"call": 14726, "smiles": "OC(CN1CCN(c2ccc(Cl)cc2)CC1)=NCCc1ccc(Cl)cc1", "score": -0.8434632420539856, "best_so_far": -0.0064347474835813046}
+{"call": 14727, "smiles": "N#CC(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.7020713090896606, "best_so_far": -0.0064347474835813046}
+{"call": 14728, "smiles": "OC(CN1CCN(c2ccc(F)cc2)CC1)=NCCc1ccc(F)cc1", "score": -0.952305793762207, "best_so_far": -0.0064347474835813046}
+{"call": 14729, "smiles": "O=C(CCc1ccc(O)cc1)N1CCC(c2n[nH]c3ccccc23)CC1", "score": -0.8097840547561646, "best_so_far": -0.0064347474835813046}
+{"call": 14730, "smiles": "O=C(CCc1ccc(F)cc1)N1CCC(c2nnc3ccccn23)CC1", "score": -0.6699118614196777, "best_so_far": -0.0064347474835813046}
+{"call": 14731, "smiles": "O=C(CCc1ccc(Cl)cc1)N1CCC(c2nnc3ccccn23)CC1", "score": -0.6124663352966309, "best_so_far": -0.0064347474835813046}
+{"call": 14732, "smiles": "O=C(CCc1ccc(F)cc1)N1CCC(c2n[nH]c3ccccc23)CC1", "score": -0.7081889510154724, "best_so_far": -0.0064347474835813046}
+{"call": 14733, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0488804578781128, "best_so_far": -0.0064347474835813046}
+{"call": 14734, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "score": -0.7367504835128784, "best_so_far": -0.0064347474835813046}
+{"call": 14735, "smiles": "[NH3+]c1ccccc1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1511157751083374, "best_so_far": -0.0064347474835813046}
+{"call": 14736, "smiles": "CC(C)CN1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8285688757896423, "best_so_far": -0.0064347474835813046}
+{"call": 14737, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2occc2c1", "score": -1.0659812688827515, "best_so_far": -0.0064347474835813046}
+{"call": 14738, "smiles": "O=C(O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.2272716760635376, "best_so_far": -0.0064347474835813046}
+{"call": 14739, "smiles": "CS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCCCC3)cc2)C1", "score": -1.2491353750228882, "best_so_far": -0.0064347474835813046}
+{"call": 14740, "smiles": "Clc1ccc(NC(c2ccccc2)c2ccc(Cl)cc2)cc1", "score": -1.114618182182312, "best_so_far": -0.0064347474835813046}
+{"call": 14741, "smiles": "CC[NH+]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9547364711761475, "best_so_far": -0.0064347474835813046}
+{"call": 14742, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)cn1", "score": -1.3347060680389404, "best_so_far": -0.0064347474835813046}
+{"call": 14743, "smiles": "C[C@H](CC(=O)NCc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.1846675872802734, "best_so_far": -0.0064347474835813046}
+{"call": 14744, "smiles": "O=C(Nc1ccccc1Cl)c1cccc(-c2ccc(F)cc2)c1", "score": -0.9599446654319763, "best_so_far": -0.0064347474835813046}
+{"call": 14745, "smiles": "O=C(CCc1ccccc1)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.5399023294448853, "best_so_far": -0.0064347474835813046}
+{"call": 14746, "smiles": "CS(=O)(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2)CC1", "score": -1.3966138362884521, "best_so_far": -0.0064347474835813046}
+{"call": 14747, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCOC[C@@H]1c1ccccc1", "score": -1.139312505722046, "best_so_far": -0.0064347474835813046}
+{"call": 14748, "smiles": "O=C(Cc1ccccc1)NC[C@H](O)Cc1cccc(Br)c1", "score": -1.4883891344070435, "best_so_far": -0.0064347474835813046}
+{"call": 14749, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0335112810134888, "best_so_far": -0.0064347474835813046}
+{"call": 14750, "smiles": "Nc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1", "score": -1.6115484237670898, "best_so_far": -0.0064347474835813046}
+{"call": 14751, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cc1", "score": -1.1123101711273193, "best_so_far": -0.0064347474835813046}
+{"call": 14752, "smiles": "CCCc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "score": -0.6336194276809692, "best_so_far": -0.0064347474835813046}
+{"call": 14753, "smiles": "O=C(Nc1ccc(Cl)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9057365655899048, "best_so_far": -0.0064347474835813046}
+{"call": 14754, "smiles": "O=C(CC[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1", "score": -1.5272296667099, "best_so_far": -0.0064347474835813046}
+{"call": 14755, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)o1", "score": -1.3019673824310303, "best_so_far": -0.0064347474835813046}
+{"call": 14756, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(I)cc1", "score": -1.2780343294143677, "best_so_far": -0.0064347474835813046}
+{"call": 14757, "smiles": "C[C@H]1CCCC[NH+]1CC(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.4174659252166748, "best_so_far": -0.0064347474835813046}
+{"call": 14758, "smiles": "Cc1ccc([C@H]2C[C@@H](NC(=O)c3ccccc3O)CCO2)cc1", "score": -1.236721396446228, "best_so_far": -0.0064347474835813046}
+{"call": 14759, "smiles": "Cc1cc(CNC(=O)N2CC[NH+]3CCC[C@H]3C2)ccc1Br", "score": -0.882541298866272, "best_so_far": -0.0064347474835813046}
+{"call": 14760, "smiles": "O=C(NCC(O)=NCCc1ccc(F)cc1)c1ccccc1", "score": -1.5092474222183228, "best_so_far": -0.0064347474835813046}
+{"call": 14761, "smiles": "CCOC1CCN(C(=O)c2ccc3c(c2)C[C@@H](C)O3)CC1", "score": -1.2486172914505005, "best_so_far": -0.0064347474835813046}
+{"call": 14762, "smiles": "O=C(NC[C@H](O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl", "score": -0.8838135600090027, "best_so_far": -0.0064347474835813046}
+{"call": 14763, "smiles": "CN(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)OCO2", "score": -1.2071906328201294, "best_so_far": -0.0064347474835813046}
+{"call": 14764, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.3757586479187012, "best_so_far": -0.0064347474835813046}
+{"call": 14765, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.1154320240020752, "best_so_far": -0.0064347474835813046}
+{"call": 14766, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n[nH]1", "score": -1.1158101558685303, "best_so_far": -0.0064347474835813046}
+{"call": 14767, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "score": -1.2197705507278442, "best_so_far": -0.0064347474835813046}
+{"call": 14768, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccccc2F)CC1", "score": -1.058895468711853, "best_so_far": -0.0064347474835813046}
+{"call": 14769, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975837826728821, "best_so_far": -0.0064347474835813046}
+{"call": 14770, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9299834966659546, "best_so_far": -0.0064347474835813046}
+{"call": 14771, "smiles": "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8631925582885742, "best_so_far": -0.0064347474835813046}
+{"call": 14772, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9935967922210693, "best_so_far": -0.0064347474835813046}
+{"call": 14773, "smiles": "CC(C)Cc1ccccc1C(=O)N1CCC[C@H]([NH+]2CCCC2)C1", "score": -1.084779977798462, "best_so_far": -0.0064347474835813046}
+{"call": 14774, "smiles": "CC(C)CN1CCN(C(=O)c2ccn(-c3ccccc3)n2)CC1", "score": -1.1303229331970215, "best_so_far": -0.0064347474835813046}
+{"call": 14775, "smiles": "CC(C)CN1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9718407988548279, "best_so_far": -0.0064347474835813046}
+{"call": 14776, "smiles": "CC(C)CN1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8299498558044434, "best_so_far": -0.0064347474835813046}
+{"call": 14777, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1F", "score": -0.4072827100753784, "best_so_far": -0.0064347474835813046}
+{"call": 14778, "smiles": "CC(=O)NC1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1", "score": -0.976670503616333, "best_so_far": -0.0064347474835813046}
+{"call": 14779, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3404599130153656, "best_so_far": -0.0064347474835813046}
+{"call": 14780, "smiles": "O=C(NCc1ccc(O)c(F)c1)N1CCc2[nH]ncc2C1", "score": -0.9320005774497986, "best_so_far": -0.0064347474835813046}
+{"call": 14781, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617006778717041, "best_so_far": -0.0064347474835813046}
+{"call": 14782, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.001776933670044, "best_so_far": -0.0064347474835813046}
+{"call": 14783, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.5477312803268433, "best_so_far": -0.0064347474835813046}
+{"call": 14784, "smiles": "Cc1ccc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "score": -1.082923173904419, "best_so_far": -0.0064347474835813046}
+{"call": 14785, "smiles": "Cc1cccnc1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9399929046630859, "best_so_far": -0.0064347474835813046}
+{"call": 14786, "smiles": "Nc1ccc(C2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -0.9189837574958801, "best_so_far": -0.0064347474835813046}
+{"call": 14787, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CCC[C@H](c2ccccc2)C1", "score": -0.885830819606781, "best_so_far": -0.0064347474835813046}
+{"call": 14788, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.140212893486023, "best_so_far": -0.0064347474835813046}
+{"call": 14789, "smiles": "Cc1ccc2c(c1)O[C@@H](CNC(=O)c1ccc(O)cc1)C2", "score": -1.300936222076416, "best_so_far": -0.0064347474835813046}
+{"call": 14790, "smiles": "Cc1cscc1C(=O)N1CCC[C@](O)(Cc2ccccc2)CC1", "score": -1.407280445098877, "best_so_far": -0.0064347474835813046}
+{"call": 14791, "smiles": "C[C@@H]1CCCCCN1C(=O)N[C@H]1CCO[C@H]1c1ccc(F)cc1", "score": -1.1736862659454346, "best_so_far": -0.0064347474835813046}
+{"call": 14792, "smiles": "C[C@@H]1CCCCN(C(=O)Nc2ccc(C(C)(C)O)cc2)C1", "score": -1.5067323446273804, "best_so_far": -0.0064347474835813046}
+{"call": 14793, "smiles": "C[C@H]1CCCN(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)C1", "score": -1.287826657295227, "best_so_far": -0.0064347474835813046}
+{"call": 14794, "smiles": "Cc1ccc(C(=O)N[C@@H](C)Cc2ccc(Cl)cc2)c(F)c1", "score": -1.0629332065582275, "best_so_far": -0.0064347474835813046}
+{"call": 14795, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)[nH]n2)n[nH]1", "score": -0.9582263827323914, "best_so_far": -0.0064347474835813046}
+{"call": 14796, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nn1", "score": -0.7999111413955688, "best_so_far": -0.0064347474835813046}
+{"call": 14797, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3483210504055023, "best_so_far": -0.0064347474835813046}
+{"call": 14798, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1Cl", "score": -0.32798370718955994, "best_so_far": -0.0064347474835813046}
+{"call": 14799, "smiles": "O=C(c1cc(Cl)ccc1O)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4625883996486664, "best_so_far": -0.0064347474835813046}
+{"call": 14800, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c(F)c1", "score": -0.49095961451530457, "best_so_far": -0.0064347474835813046}
+{"call": 14801, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5404932498931885, "best_so_far": -0.0064347474835813046}
+{"call": 14802, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5733851194381714, "best_so_far": -0.0064347474835813046}
+{"call": 14803, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5446404814720154, "best_so_far": -0.0064347474835813046}
+{"call": 14804, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.6130529642105103, "best_so_far": -0.0064347474835813046}
+{"call": 14805, "smiles": "Cc1ccc(C(=O)NC2(c3ccc(F)cc3)CCC2)cc1", "score": -1.313401699066162, "best_so_far": -0.0064347474835813046}
+{"call": 14806, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)no1", "score": -1.212497591972351, "best_so_far": -0.0064347474835813046}
+{"call": 14807, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CCCC[C@H]3O)cn2)cc1", "score": -1.0588403940200806, "best_so_far": -0.0064347474835813046}
+{"call": 14808, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0435975790023804, "best_so_far": -0.0064347474835813046}
+{"call": 14809, "smiles": "CC(C)Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)no1", "score": -1.1593374013900757, "best_so_far": -0.0064347474835813046}
+{"call": 14810, "smiles": "CC(C)CN1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9679134488105774, "best_so_far": -0.0064347474835813046}
+{"call": 14811, "smiles": "CC(C)C[NH+]1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1", "score": -1.2023004293441772, "best_so_far": -0.0064347474835813046}
+{"call": 14812, "smiles": "CC(C)C[NH+]1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8356325030326843, "best_so_far": -0.0064347474835813046}
+{"call": 14813, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.00900399684906, "best_so_far": -0.0064347474835813046}
+{"call": 14814, "smiles": "O=C(c1ccccc1I)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9142675995826721, "best_so_far": -0.0064347474835813046}
+{"call": 14815, "smiles": "Cc1ncccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0494905710220337, "best_so_far": -0.0064347474835813046}
+{"call": 14816, "smiles": "C[C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9459987282752991, "best_so_far": -0.0064347474835813046}
+{"call": 14817, "smiles": "Nc1cc(Br)ccc1NC(=O)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.8958808183670044, "best_so_far": -0.0064347474835813046}
+{"call": 14818, "smiles": "Cc1cc(N)ccc1NC(=O)[C@H]1CCC[C@H](c2ccccc2)C1", "score": -1.041034460067749, "best_so_far": -0.0064347474835813046}
+{"call": 14819, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9378886222839355, "best_so_far": -0.0064347474835813046}
+{"call": 14820, "smiles": "O=C(Nc1ccc(F)cc1O)[C@H]1CCCN(c2ccccc2)C1", "score": -1.0769448280334473, "best_so_far": -0.0064347474835813046}
+{"call": 14821, "smiles": "CC(C)(CCc1ccc(F)cc1)NC(=O)c1ccccc1", "score": -1.526928186416626, "best_so_far": -0.0064347474835813046}
+{"call": 14822, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9842040538787842, "best_so_far": -0.0064347474835813046}
+{"call": 14823, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.0748261213302612, "best_so_far": -0.0064347474835813046}
+{"call": 14824, "smiles": "Cc1nn(-c2ccc(Br)cc2)cc1C(=O)Nc1ccccc1Cl", "score": -0.5497397780418396, "best_so_far": -0.0064347474835813046}
+{"call": 14825, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -0.9388735890388489, "best_so_far": -0.0064347474835813046}
+{"call": 14826, "smiles": "O=C(Nc1ccccc1Cl)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9018242359161377, "best_so_far": -0.0064347474835813046}
+{"call": 14827, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0432523488998413, "best_so_far": -0.0064347474835813046}
+{"call": 14828, "smiles": "O=C(Nc1ccccc1Cl)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8920446634292603, "best_so_far": -0.0064347474835813046}
+{"call": 14829, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1Cl", "score": -0.5058482885360718, "best_so_far": -0.0064347474835813046}
+{"call": 14830, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.48424258828163147, "best_so_far": -0.0064347474835813046}
+{"call": 14831, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.541558027267456, "best_so_far": -0.0064347474835813046}
+{"call": 14832, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.3702889084815979, "best_so_far": -0.0064347474835813046}
+{"call": 14833, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5453613996505737, "best_so_far": -0.0064347474835813046}
+{"call": 14834, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4182893931865692, "best_so_far": -0.0064347474835813046}
+{"call": 14835, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5480720400810242, "best_so_far": -0.0064347474835813046}
+{"call": 14836, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5538296699523926, "best_so_far": -0.0064347474835813046}
+{"call": 14837, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)c(F)c1", "score": -0.47903233766555786, "best_so_far": -0.0064347474835813046}
+{"call": 14838, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41833457350730896, "best_so_far": -0.0064347474835813046}
+{"call": 14839, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.37008166313171387, "best_so_far": -0.0064347474835813046}
+{"call": 14840, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)ccc3C)CC2)cc1Cl", "score": -0.4663362205028534, "best_so_far": -0.0064347474835813046}
+{"call": 14841, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)ccc3F)CC2)cc1C", "score": -0.5375473499298096, "best_so_far": -0.0064347474835813046}
+{"call": 14842, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4164705276489258, "best_so_far": -0.0064347474835813046}
+{"call": 14843, "smiles": "O=C(c1ccc(Br)cc1F)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.29755502939224243, "best_so_far": -0.0064347474835813046}
+{"call": 14844, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.34544578194618225, "best_so_far": -0.0064347474835813046}
+{"call": 14845, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5136127471923828, "best_so_far": -0.0064347474835813046}
+{"call": 14846, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4453563094139099, "best_so_far": -0.0064347474835813046}
+{"call": 14847, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34956976771354675, "best_so_far": -0.0064347474835813046}
+{"call": 14848, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.43491411209106445, "best_so_far": -0.0064347474835813046}
+{"call": 14849, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4810912013053894, "best_so_far": -0.0064347474835813046}
+{"call": 14850, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4190656244754791, "best_so_far": -0.0064347474835813046}
+{"call": 14851, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc(C)n1", "score": -0.4491778016090393, "best_so_far": -0.0064347474835813046}
+{"call": 14852, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc(C)n1", "score": -0.5442314147949219, "best_so_far": -0.0064347474835813046}
+{"call": 14853, "smiles": "Cc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1", "score": -0.6854655146598816, "best_so_far": -0.0064347474835813046}
+{"call": 14854, "smiles": "Cc1nn(-c2ccc(Br)cc2)cc1C(=O)Nc1ccccc1Cl", "score": -0.5473690032958984, "best_so_far": -0.0064347474835813046}
+{"call": 14855, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3O)CC2)cc1", "score": -1.16839599609375, "best_so_far": -0.0064347474835813046}
+{"call": 14856, "smiles": "Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccccc1F", "score": -0.5876510143280029, "best_so_far": -0.0064347474835813046}
+{"call": 14857, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5490167737007141, "best_so_far": -0.0064347474835813046}
+{"call": 14858, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4188384711742401, "best_so_far": -0.0064347474835813046}
+{"call": 14859, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4735497534275055, "best_so_far": -0.0064347474835813046}
+{"call": 14860, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.5063451528549194, "best_so_far": -0.0064347474835813046}
+{"call": 14861, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3965890407562256, "best_so_far": -0.0064347474835813046}
+{"call": 14862, "smiles": "O=C(NCc1ccccc1)Nc1ccc(O)cc1", "score": -1.690760850906372, "best_so_far": -0.0064347474835813046}
+{"call": 14863, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(N)c1", "score": -1.1200265884399414, "best_so_far": -0.0064347474835813046}
+{"call": 14864, "smiles": "O=C(Nc1ccc(O)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9536373019218445, "best_so_far": -0.0064347474835813046}
+{"call": 14865, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(O)cc2Cl)CC1", "score": -1.1815959215164185, "best_so_far": -0.0064347474835813046}
+{"call": 14866, "smiles": "O=C(Nc1ccc2nc[nH]c2c1)[C@@H]1CCC[NH+](C2CCCC2)C1", "score": -0.930945873260498, "best_so_far": -0.0064347474835813046}
+{"call": 14867, "smiles": "Cc1ccc([C@@H]2OCC[C@H]2NC(=O)c2cc(C)[nH]n2)cc1", "score": -1.1944384574890137, "best_so_far": -0.0064347474835813046}
+{"call": 14868, "smiles": "[NH3+][C@H]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0382276773452759, "best_so_far": -0.0064347474835813046}
+{"call": 14869, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3O)CC2)cc1", "score": -1.2949633598327637, "best_so_far": -0.0064347474835813046}
+{"call": 14870, "smiles": "O=C(Nc1ccc(Br)cc1)C1(c2ccc(F)cc2)CCC1", "score": -1.1004446744918823, "best_so_far": -0.0064347474835813046}
+{"call": 14871, "smiles": "C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Br)cc2)C1", "score": -1.181839108467102, "best_so_far": -0.0064347474835813046}
+{"call": 14872, "smiles": "CC(C)[NH+]1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.0655690431594849, "best_so_far": -0.0064347474835813046}
+{"call": 14873, "smiles": "CCc1ccc(C(=O)N[C@@H]2CCCC3(CCC[NH2+]CC3)C2)cc1", "score": -1.451151728630066, "best_so_far": -0.0064347474835813046}
+{"call": 14874, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(F)cc2[nH]1", "score": -1.1533293724060059, "best_so_far": -0.0064347474835813046}
+{"call": 14875, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccncc1Cl", "score": -0.7858283519744873, "best_so_far": -0.0064347474835813046}
+{"call": 14876, "smiles": "CN1CCN(CC2CCN(C(=O)c3ccccc3O)CC2)CC1", "score": -1.2487149238586426, "best_so_far": -0.0064347474835813046}
+{"call": 14877, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(F)cc1", "score": -1.0109096765518188, "best_so_far": -0.0064347474835813046}
+{"call": 14878, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2sccc2c1", "score": -0.8615135550498962, "best_so_far": -0.0064347474835813046}
+{"call": 14879, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1cccc(F)c1F", "score": -0.9310707449913025, "best_so_far": -0.0064347474835813046}
+{"call": 14880, "smiles": "Cc1ccc(-c2noc(CCOc3ccc(Cl)cc3)n2)cc1", "score": -1.3208694458007812, "best_so_far": -0.0064347474835813046}
+{"call": 14881, "smiles": "O=C(c1ccc(F)cc1[O-])N1CC[NH+](Cc2ccccc2)CC1", "score": -1.121762990951538, "best_so_far": -0.0064347474835813046}
+{"call": 14882, "smiles": "O=C(NC1CCN(c2ccc(O)cc2)CC1)c1ccccc1Cl", "score": -1.0042580366134644, "best_so_far": -0.0064347474835813046}
+{"call": 14883, "smiles": "O=C(CN1CCCC1=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -1.5135033130645752, "best_so_far": -0.0064347474835813046}
+{"call": 14884, "smiles": "O=C(c1cc(O)ccc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -1.0752100944519043, "best_so_far": -0.0064347474835813046}
+{"call": 14885, "smiles": "O=C(NCc1ccccc1)N[C@@H]1CCC[C@H](O)C1", "score": -1.7266249656677246, "best_so_far": -0.0064347474835813046}
+{"call": 14886, "smiles": "CCOC(=O)c1ccc(Nc2cnn(C)c2)cc1", "score": -1.6189872026443481, "best_so_far": -0.0064347474835813046}
+{"call": 14887, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.351994514465332, "best_so_far": -0.0064347474835813046}
+{"call": 14888, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.2238818407058716, "best_so_far": -0.0064347474835813046}
+{"call": 14889, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.1821123361587524, "best_so_far": -0.0064347474835813046}
+{"call": 14890, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)CCc2cccs2)CC1", "score": -1.5575871467590332, "best_so_far": -0.0064347474835813046}
+{"call": 14891, "smiles": "Nc1ccc(N2CCCC(NCc3ccc(F)cc3)C2)cc1", "score": -1.2554806470870972, "best_so_far": -0.0064347474835813046}
+{"call": 14892, "smiles": "CC(C)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1", "score": -0.9802117943763733, "best_so_far": -0.0064347474835813046}
+{"call": 14893, "smiles": "O=C(Cc1nc2ccccc2[nH]1)NCc1ccc(O)cc1", "score": -1.312495231628418, "best_so_far": -0.0064347474835813046}
+{"call": 14894, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(O)cc3)[nH]c2c1", "score": -1.2264204025268555, "best_so_far": -0.0064347474835813046}
+{"call": 14895, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "score": -0.9749935865402222, "best_so_far": -0.0064347474835813046}
+{"call": 14896, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3799974918365479, "best_so_far": -0.0064347474835813046}
+{"call": 14897, "smiles": "C[C@@H](N=C(O)CNc1ccccc1)Oc1ccc(F)cc1", "score": -1.5584120750427246, "best_so_far": -0.0064347474835813046}
+{"call": 14898, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1756224632263184, "best_so_far": -0.0064347474835813046}
+{"call": 14899, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.233189582824707, "best_so_far": -0.0064347474835813046}
+{"call": 14900, "smiles": "C[C@@H](C(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccc(Cl)cc1", "score": -1.131448745727539, "best_so_far": -0.0064347474835813046}
+{"call": 14901, "smiles": "O=C(Cc1ccc(Cl)s1)N1CCC[C@H](C[NH+]2CCCC2)C1", "score": -1.1198687553405762, "best_so_far": -0.0064347474835813046}
+{"call": 14902, "smiles": "[NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@@H](C[NH+]2CCCC2)C1", "score": -1.460850477218628, "best_so_far": -0.0064347474835813046}
+{"call": 14903, "smiles": "CC[C@H]1CCC[C@@H]1NC(=O)N1CCC[C@H](CCCO)C1", "score": -1.5323513746261597, "best_so_far": -0.0064347474835813046}
+{"call": 14904, "smiles": "Cc1ccc(C(=O)N[C@H]2CC[NH+](C3CCCC3)C2)cc1Cl", "score": -0.9768803715705872, "best_so_far": -0.0064347474835813046}
+{"call": 14905, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCOCC2)cc1", "score": -0.9546170234680176, "best_so_far": -0.0064347474835813046}
+{"call": 14906, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9300586581230164, "best_so_far": -0.0064347474835813046}
+{"call": 14907, "smiles": "Cc1cc(N2CCOCC2)ccc1NC(=O)c1ccc(Br)cc1", "score": -1.0063097476959229, "best_so_far": -0.0064347474835813046}
+{"call": 14908, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.222165822982788, "best_so_far": -0.0064347474835813046}
+{"call": 14909, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.1206988096237183, "best_so_far": -0.0064347474835813046}
+{"call": 14910, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8084608912467957, "best_so_far": -0.0064347474835813046}
+{"call": 14911, "smiles": "O=C1CCC(NC(=O)N2CCC(c3ccccc3)CC2)CC1", "score": -1.3245524168014526, "best_so_far": -0.0064347474835813046}
+{"call": 14912, "smiles": "O=C(N[C@H]1CCC[C@@H]1n1cnc2ccccc21)c1ccccc1", "score": -1.137672781944275, "best_so_far": -0.0064347474835813046}
+{"call": 14913, "smiles": "CC(C)CC(=O)NC1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.2890475988388062, "best_so_far": -0.0064347474835813046}
+{"call": 14914, "smiles": "CC(C)(C)[C@@H](C(=O)[O-])C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.220445156097412, "best_so_far": -0.0064347474835813046}
+{"call": 14915, "smiles": "CC(C)c1nc(C[NH+]2CCN(c3ccc(Br)cc3)CC2)no1", "score": -0.860745370388031, "best_so_far": -0.0064347474835813046}
+{"call": 14916, "smiles": "CC1(C)CC(CNC(=O)CCc2ccc(Cl)cc2)C1", "score": -1.4792187213897705, "best_so_far": -0.0064347474835813046}
+{"call": 14917, "smiles": "O=C(O)C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "score": -0.9093857407569885, "best_so_far": -0.0064347474835813046}
+{"call": 14918, "smiles": "O=C1NCCN1c1ccc(F)cc1", "score": -1.731415867805481, "best_so_far": -0.0064347474835813046}
+{"call": 14919, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCOC2=O)cc1", "score": -1.1790684461593628, "best_so_far": -0.0064347474835813046}
+{"call": 14920, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9270181059837341, "best_so_far": -0.0064347474835813046}
+{"call": 14921, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.934367299079895, "best_so_far": -0.0064347474835813046}
+{"call": 14922, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1", "score": -1.0269490480422974, "best_so_far": -0.0064347474835813046}
+{"call": 14923, "smiles": "CC1(C)CN(C(=O)c2ccc(Br)cc2)CCN1c1ccc(F)cc1", "score": -0.6315844058990479, "best_so_far": -0.0064347474835813046}
+{"call": 14924, "smiles": "Nc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1648485660552979, "best_so_far": -0.0064347474835813046}
+{"call": 14925, "smiles": "Cc1ccc(C2([C@H]3CCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1", "score": -0.8838496208190918, "best_so_far": -0.0064347474835813046}
+{"call": 14926, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.1177988052368164, "best_so_far": -0.0064347474835813046}
+{"call": 14927, "smiles": "O=C(c1ccc(F)cc1)N1CCc2cnc(-c3ccc(F)cc3)nc2C1", "score": -0.3235679268836975, "best_so_far": -0.0064347474835813046}
+{"call": 14928, "smiles": "O=C(c1ccc(Br)cc1)C1C(=O)N(c2ccc(F)cc2)C1=O", "score": -0.7846910357475281, "best_so_far": -0.0064347474835813046}
+{"call": 14929, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(F)cc1Cl", "score": -0.7206250429153442, "best_so_far": -0.0064347474835813046}
+{"call": 14930, "smiles": "Cc1cc(N)ccc1C(=O)N[C@@H]1CCCO[C@@H]1C1CCCCC1", "score": -1.0576919317245483, "best_so_far": -0.0064347474835813046}
+{"call": 14931, "smiles": "C[NH+]1CCCN(C(=O)NC2CC[NH+](C3CCCCC3)CC2)CC1", "score": -1.3776179552078247, "best_so_far": -0.0064347474835813046}
+{"call": 14932, "smiles": "Cc1nc(C(=O)NCC(C)(C)[NH+]2CCCCC2)ccc1Br", "score": -0.8598034977912903, "best_so_far": -0.0064347474835813046}
+{"call": 14933, "smiles": "Cc1ccc(-c2nc(CN3CC[NH+](C(C)C)CC3)no2)cc1", "score": -1.0287976264953613, "best_so_far": -0.0064347474835813046}
+{"call": 14934, "smiles": "CC(C)c1nc(CN2CCN(c3ccc(Cl)cc3)CC2)no1", "score": -0.9585666656494141, "best_so_far": -0.0064347474835813046}
+{"call": 14935, "smiles": "CC(C)N1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "score": -0.8780917525291443, "best_so_far": -0.0064347474835813046}
+{"call": 14936, "smiles": "CC(C)c1nc(C[NH+]2CCN(c3ccc(F)cc3)CC2)no1", "score": -1.0442719459533691, "best_so_far": -0.0064347474835813046}
+{"call": 14937, "smiles": "C[C@H](O)CNC(=O)N1CCC[C@H]([NH+]2CCc3ccccc3C2)C1", "score": -1.0967458486557007, "best_so_far": -0.0064347474835813046}
+{"call": 14938, "smiles": "CC1CC[NH+](C2CCN(C(=O)NCC(F)(F)F)CC2)CC1", "score": -0.9683600068092346, "best_so_far": -0.0064347474835813046}
+{"call": 14939, "smiles": "CC(C)(C)C(=O)N1CCC[C@H](C(=O)NC2CCCC2)C1", "score": -1.254676103591919, "best_so_far": -0.0064347474835813046}
+{"call": 14940, "smiles": "CC(C)(C)CCCCNC(=O)N1CCC[C@H]([NH+]2CCOCC2)C1", "score": -1.4887986183166504, "best_so_far": -0.0064347474835813046}
+{"call": 14941, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.3442341089248657, "best_so_far": -0.0064347474835813046}
+{"call": 14942, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517483472824097, "best_so_far": -0.0064347474835813046}
+{"call": 14943, "smiles": "Cc1ccc([C@@H]2CCCN2C(=O)Nc2cnn(C)c2)cc1", "score": -1.1301409006118774, "best_so_far": -0.0064347474835813046}
+{"call": 14944, "smiles": "Cc1ccc(-n2nccc2NC(=O)c2cnn(C)c2)cc1", "score": -1.1324999332427979, "best_so_far": -0.0064347474835813046}
+{"call": 14945, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.2053492069244385, "best_so_far": -0.0064347474835813046}
+{"call": 14946, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0955712795257568, "best_so_far": -0.0064347474835813046}
+{"call": 14947, "smiles": "CC(C)(CNC(=O)c1ccc(I)cc1)c1ccc(O)cc1", "score": -1.1733440160751343, "best_so_far": -0.0064347474835813046}
+{"call": 14948, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -1.0390866994857788, "best_so_far": -0.0064347474835813046}
+{"call": 14949, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccccc1O", "score": -0.9551800489425659, "best_so_far": -0.0064347474835813046}
+{"call": 14950, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1cccc(F)c1", "score": -1.3034864664077759, "best_so_far": -0.0064347474835813046}
+{"call": 14951, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6591107845306396, "best_so_far": -0.0064347474835813046}
+{"call": 14952, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(=NCCc2ccc(Cl)cc2)CC1", "score": -0.863419234752655, "best_so_far": -0.0064347474835813046}
+{"call": 14953, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCOC3=O)cc2)CC1", "score": -1.270308256149292, "best_so_far": -0.0064347474835813046}
+{"call": 14954, "smiles": "C[C@@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.092220425605774, "best_so_far": -0.0064347474835813046}
+{"call": 14955, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.02712082862854, "best_so_far": -0.0064347474835813046}
+{"call": 14956, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0379366874694824, "best_so_far": -0.0064347474835813046}
+{"call": 14957, "smiles": "O=C(c1ccc(F)cc1)N1CCc2cnc(-c3ccc(F)cc3)nc2C1", "score": -0.32330113649368286, "best_so_far": -0.0064347474835813046}
+{"call": 14958, "smiles": "Nc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)ccc3C2)cc1", "score": -0.4628884494304657, "best_so_far": -0.0064347474835813046}
+{"call": 14959, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)C(C)(C)C2)cc1", "score": -0.8376019597053528, "best_so_far": -0.0064347474835813046}
+{"call": 14960, "smiles": "O=C(c1ccc(F)cc1)N1CCc2nc(-c3ccc(Br)cc3)ncc2C1", "score": -0.23400668799877167, "best_so_far": -0.0064347474835813046}
+{"call": 14961, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3177669048309326, "best_so_far": -0.0064347474835813046}
+{"call": 14962, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8258804082870483, "best_so_far": -0.0064347474835813046}
+{"call": 14963, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5940036177635193, "best_so_far": -0.0064347474835813046}
+{"call": 14964, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4767147898674011, "best_so_far": -0.0064347474835813046}
+{"call": 14965, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.0485998392105103, "best_so_far": -0.0064347474835813046}
+{"call": 14966, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F", "score": -0.8863652944564819, "best_so_far": -0.0064347474835813046}
+{"call": 14967, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(F)cc1Br", "score": -0.767646849155426, "best_so_far": -0.0064347474835813046}
+{"call": 14968, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(I)c1", "score": -0.9064122438430786, "best_so_far": -0.0064347474835813046}
+{"call": 14969, "smiles": "Cc1ccc(N2C(=O)C(C(=O)c3ccc(F)cc3)C2=O)cc1", "score": -1.0428194999694824, "best_so_far": -0.0064347474835813046}
+{"call": 14970, "smiles": "Cc1ccc(N2C[C@H]3C[C@@H](C2)N(C(=O)c2ccc(F)cc2)C3)cc1", "score": -0.8105396628379822, "best_so_far": -0.0064347474835813046}
+{"call": 14971, "smiles": "O=C(c1ccc(O)cc1)N1C[C@@H]2C[C@H]1CN(c1ccc(F)cc1)C2", "score": -0.7618788480758667, "best_so_far": -0.0064347474835813046}
+{"call": 14972, "smiles": "O=C(c1ccc(Cl)cc1)C1C(=O)N(c2ccc(F)cc2)C1=O", "score": -0.810650646686554, "best_so_far": -0.0064347474835813046}
+{"call": 14973, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9103220701217651, "best_so_far": -0.0064347474835813046}
+{"call": 14974, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0593563318252563, "best_so_far": -0.0064347474835813046}
+{"call": 14975, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0472122430801392, "best_so_far": -0.0064347474835813046}
+{"call": 14976, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.917241632938385, "best_so_far": -0.0064347474835813046}
+{"call": 14977, "smiles": "C[C@H](CNC(=O)c1ccc2c(c1)CCC2)[NH+]1CCCCC1", "score": -1.3553335666656494, "best_so_far": -0.0064347474835813046}
+{"call": 14978, "smiles": "C[C@H](CNC(=O)c1ccc2c(c1)CCC2)[NH+]1CCCCC1", "score": -1.1998711824417114, "best_so_far": -0.0064347474835813046}
+{"call": 14979, "smiles": "CC(C)(CNC(=O)c1ccc(N)c(Cl)c1)[NH+]1CCCCC1", "score": -0.9582313299179077, "best_so_far": -0.0064347474835813046}
+{"call": 14980, "smiles": "CC(C)(CNC(=O)c1ccc(F)c(Br)c1)[NH+]1CCCCC1", "score": -0.8777446150779724, "best_so_far": -0.0064347474835813046}
+{"call": 14981, "smiles": "O=Cc1ccc(F)cc1", "score": -1.9773770570755005, "best_so_far": -0.0064347474835813046}
+{"call": 14982, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@H](C)N1c1ccc(F)cc1", "score": -0.5928382277488708, "best_so_far": -0.0064347474835813046}
+{"call": 14983, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.762393057346344, "best_so_far": -0.0064347474835813046}
+{"call": 14984, "smiles": "Cc1ccc(C2([C@H]3CCN(C(=O)c4ccc(F)cc4)C3)CC2)cc1", "score": -0.8567458987236023, "best_so_far": -0.0064347474835813046}
+{"call": 14985, "smiles": "CC(C)N1CC[NH+](Cc2noc(-c3ccc(F)cc3)n2)CC1", "score": -0.9356486201286316, "best_so_far": -0.0064347474835813046}
+{"call": 14986, "smiles": "CC(C)[NH+]1CCN(Cc2noc(-c3ccc(I)cc3)n2)CC1", "score": -0.7471648454666138, "best_so_far": -0.0064347474835813046}
+{"call": 14987, "smiles": "CC(C)C1CC[NH+](Cc2noc(-c3ccc(I)cc3)n2)CC1", "score": -0.7350127100944519, "best_so_far": -0.0064347474835813046}
+{"call": 14988, "smiles": "CC(C)N1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1", "score": -0.8500211238861084, "best_so_far": -0.0064347474835813046}
+{"call": 14989, "smiles": "CN(CCC(=O)[O-])C(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1833794116973877, "best_so_far": -0.0064347474835813046}
+{"call": 14990, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2583239078521729, "best_so_far": -0.0064347474835813046}
+{"call": 14991, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9700211882591248, "best_so_far": -0.0064347474835813046}
+{"call": 14992, "smiles": "Cc1ccccc1NC(=O)Nc1ccc(C(F)F)cc1", "score": -1.3207273483276367, "best_so_far": -0.0064347474835813046}
+{"call": 14993, "smiles": "O=CNc1ccc(-c2ccccc2)cc1", "score": -1.7765051126480103, "best_so_far": -0.0064347474835813046}
+{"call": 14994, "smiles": "CC(O)C1CCCN(C(=O)c2ccc(-c3ccccc3)nn2)C1", "score": -0.9757832288742065, "best_so_far": -0.0064347474835813046}
+{"call": 14995, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)cc1O", "score": -1.22040855884552, "best_so_far": -0.0064347474835813046}
+{"call": 14996, "smiles": "CC[C@@H]1CCC[NH+](CCCNC(=O)C2CCCCC2)C1", "score": -1.5914185047149658, "best_so_far": -0.0064347474835813046}
+{"call": 14997, "smiles": "Cc1nc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)cs1", "score": -0.8179487586021423, "best_so_far": -0.0064347474835813046}
+{"call": 14998, "smiles": "Cc1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.2398217916488647, "best_so_far": -0.0064347474835813046}
+{"call": 14999, "smiles": "CC[C@@H](C(=O)[O-])C(=O)N[C@H]1CCN(c2ccc(F)cc2)C1=O", "score": -1.0328854322433472, "best_so_far": -0.0064347474835813046}
+{"call": 15000, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c(C)c1", "score": -1.049668550491333, "best_so_far": -0.0064347474835813046}
+{"call": 15001, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc2c1", "score": -0.4478207230567932, "best_so_far": -0.0064347474835813046}
+{"call": 15002, "smiles": "Fc1ccc(C[NH+]2CCCC[C@@H]2Cc2ccccc2)cc1Cl", "score": -1.2007242441177368, "best_so_far": -0.0064347474835813046}
+{"call": 15003, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -0.9886371493339539, "best_so_far": -0.0064347474835813046}
+{"call": 15004, "smiles": "CC(C)(O)CN1CCC(NC(=O)c2cccc(F)c2)CC1", "score": -1.442833662033081, "best_so_far": -0.0064347474835813046}
+{"call": 15005, "smiles": "COc1ccc(NC(=O)C(=O)N2CCc3ccccc32)cc1", "score": -1.2125996351242065, "best_so_far": -0.0064347474835813046}
+{"call": 15006, "smiles": "C[NH+]1CCN(c2ccc(OCc3ccc(Cl)cc3)cc2)CC1", "score": -1.278445839881897, "best_so_far": -0.0064347474835813046}
+{"call": 15007, "smiles": "C[C@H]1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCCO1", "score": -1.475616693496704, "best_so_far": -0.0064347474835813046}
+{"call": 15008, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.128049373626709, "best_so_far": -0.0064347474835813046}
+{"call": 15009, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8958553671836853, "best_so_far": -0.0064347474835813046}
+{"call": 15010, "smiles": "CCCC[C@H]1CCCCN1C(=O)C(=O)Nc1ccc(O)cc1", "score": -1.425087809562683, "best_so_far": -0.0064347474835813046}
+{"call": 15011, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.058914065361023, "best_so_far": -0.0064347474835813046}
+{"call": 15012, "smiles": "O=C(Nc1ccn(C2CCCCC2)n1)[C@@H]1C[C@@H]1C1CCOCC1", "score": -1.116726279258728, "best_so_far": -0.0064347474835813046}
+{"call": 15013, "smiles": "CC[C@H](C)C(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)cc2)C1", "score": -0.9838154911994934, "best_so_far": -0.0064347474835813046}
+{"call": 15014, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1228930950164795, "best_so_far": -0.0064347474835813046}
+{"call": 15015, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCCN(C(=O)C(C)(C)C)C1", "score": -0.9990441203117371, "best_so_far": -0.0064347474835813046}
+{"call": 15016, "smiles": "Cc1ccc(N2CC(NC(=O)c3ccc(Cl)cc3)C2)cc1", "score": -1.1180310249328613, "best_so_far": -0.0064347474835813046}
+{"call": 15017, "smiles": "CC(C)C(C)(N)c1ccc(NC(=O)C2CCCCC2)cc1", "score": -1.2302266359329224, "best_so_far": -0.0064347474835813046}
+{"call": 15018, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0208314657211304, "best_so_far": -0.0064347474835813046}
+{"call": 15019, "smiles": "Cc1nc(CNC(=O)C[NH+]2CCCC(C)(C)C2)cs1", "score": -1.3552579879760742, "best_so_far": -0.0064347474835813046}
+{"call": 15020, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCCCC1", "score": -1.0780740976333618, "best_so_far": -0.0064347474835813046}
+{"call": 15021, "smiles": "Nc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.7616371512413025, "best_so_far": -0.0064347474835813046}
+{"call": 15022, "smiles": "CC(C)(O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1", "score": -1.1765470504760742, "best_so_far": -0.0064347474835813046}
+{"call": 15023, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.688549280166626, "best_so_far": -0.0064347474835813046}
+{"call": 15024, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.08646821975708, "best_so_far": -0.0064347474835813046}
+{"call": 15025, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.961717963218689, "best_so_far": -0.0064347474835813046}
+{"call": 15026, "smiles": "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -0.9992792010307312, "best_so_far": -0.0064347474835813046}
+{"call": 15027, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0599308013916016, "best_so_far": -0.0064347474835813046}
+{"call": 15028, "smiles": "CCOc1ccc(NC(=O)c2ccc(C)s2)cc1", "score": -1.6298854351043701, "best_so_far": -0.0064347474835813046}
+{"call": 15029, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(N)c1", "score": -1.1637334823608398, "best_so_far": -0.0064347474835813046}
+{"call": 15030, "smiles": "CC(N=C(O)CN1CCOCC1)C(=O)NCc1ccccc1", "score": -1.548774003982544, "best_so_far": -0.0064347474835813046}
+{"call": 15031, "smiles": "O=C(Cc1ccc2c(c1)OCCO2)NCc1ccccc1", "score": -1.5497753620147705, "best_so_far": -0.0064347474835813046}
+{"call": 15032, "smiles": "O=C(N[C@@H]1C[C@H]2CCCC[NH+]2C1)N1CC[C@@H](c2ccccc2)C1", "score": -1.1531270742416382, "best_so_far": -0.0064347474835813046}
+{"call": 15033, "smiles": "Cc1cccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c1O", "score": -1.198384404182434, "best_so_far": -0.0064347474835813046}
+{"call": 15034, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9408258199691772, "best_so_far": -0.0064347474835813046}
+{"call": 15035, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(I)cc3)s2)no1", "score": -0.7267403602600098, "best_so_far": -0.0064347474835813046}
+{"call": 15036, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1431952714920044, "best_so_far": -0.0064347474835813046}
+{"call": 15037, "smiles": "C[C@@H]1CCCCN(C(=O)NC2CCN(c3ccccc3)CC2)C1", "score": -1.2841801643371582, "best_so_far": -0.0064347474835813046}
+{"call": 15038, "smiles": "CC1(C)OCC[C@H]1CNC(=O)Nc1ccccc1", "score": -1.6956065893173218, "best_so_far": -0.0064347474835813046}
+{"call": 15039, "smiles": "O=C(c1ccc(O)cc1)N1CCOC[C@@H]1CCc1ccccc1", "score": -1.5222992897033691, "best_so_far": -0.0064347474835813046}
+{"call": 15040, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@@H]1c1ccccc1", "score": -0.9452140927314758, "best_so_far": -0.0064347474835813046}
+{"call": 15041, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1cccc(F)c1", "score": -0.9556190967559814, "best_so_far": -0.0064347474835813046}
+{"call": 15042, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1Cl", "score": -0.8225647807121277, "best_so_far": -0.0064347474835813046}
+{"call": 15043, "smiles": "Cc1cccnc1NC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.048861026763916, "best_so_far": -0.0064347474835813046}
+{"call": 15044, "smiles": "O=C(Nc1cc(O)ccc1F)N1CCCC[C@H]1c1ccccc1", "score": -1.0683833360671997, "best_so_far": -0.0064347474835813046}
+{"call": 15045, "smiles": "CC(C)(C)NC(=O)N1CCN(c2ccc(Br)cc2F)CC1", "score": -0.7607153058052063, "best_so_far": -0.0064347474835813046}
+{"call": 15046, "smiles": "CC1CC[NH+](C2CCN(C(=O)Nc3ccccc3F)CC2)CC1", "score": -0.9725328683853149, "best_so_far": -0.0064347474835813046}
+{"call": 15047, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)nn1", "score": -0.8174896836280823, "best_so_far": -0.0064347474835813046}
+{"call": 15048, "smiles": "CC(C)(C)NC(=O)N1CCN(c2ccc(Br)cc2O)CC1", "score": -0.8913981914520264, "best_so_far": -0.0064347474835813046}
+{"call": 15049, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCCO[C@H]1c1ccc(F)cc1", "score": -1.182460904121399, "best_so_far": -0.0064347474835813046}
+{"call": 15050, "smiles": "C[C@@H]1CCCCCN1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -1.0229768753051758, "best_so_far": -0.0064347474835813046}
+{"call": 15051, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9180507659912109, "best_so_far": -0.0064347474835813046}
+{"call": 15052, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9900966286659241, "best_so_far": -0.0064347474835813046}
+{"call": 15053, "smiles": "O=C(c1ccc2nc([O-])ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5437619686126709, "best_so_far": -0.0064347474835813046}
+{"call": 15054, "smiles": "CC1(C)CCN(C(=O)CN2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0010994672775269, "best_so_far": -0.0064347474835813046}
+{"call": 15055, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.7999923825263977, "best_so_far": -0.0064347474835813046}
+{"call": 15056, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.7175025343894958, "best_so_far": -0.0064347474835813046}
+{"call": 15057, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0713461637496948, "best_so_far": -0.0064347474835813046}
+{"call": 15058, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1F", "score": -0.8315916061401367, "best_so_far": -0.0064347474835813046}
+{"call": 15059, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.146868348121643, "best_so_far": -0.0064347474835813046}
+{"call": 15060, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8131832480430603, "best_so_far": -0.0064347474835813046}
+{"call": 15061, "smiles": "O=C(NC1CCN(C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.938627302646637, "best_so_far": -0.0064347474835813046}
+{"call": 15062, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCOCC2)CC1", "score": -0.9938051104545593, "best_so_far": -0.0064347474835813046}
+{"call": 15063, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCOCC2)CC1", "score": -0.9805918335914612, "best_so_far": -0.0064347474835813046}
+{"call": 15064, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2F)CC1", "score": -0.7960980534553528, "best_so_far": -0.0064347474835813046}
+{"call": 15065, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611242473125458, "best_so_far": -0.0064347474835813046}
+{"call": 15066, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.533388614654541, "best_so_far": -0.0064347474835813046}
+{"call": 15067, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8169243335723877, "best_so_far": -0.0064347474835813046}
+{"call": 15068, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5906659960746765, "best_so_far": -0.0064347474835813046}
+{"call": 15069, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccccc2F)CC1", "score": -0.9281833171844482, "best_so_far": -0.0064347474835813046}
+{"call": 15070, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccccc2C)CC1", "score": -1.0853838920593262, "best_so_far": -0.0064347474835813046}
+{"call": 15071, "smiles": "CC(C)C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2F)CC1", "score": -0.7118421196937561, "best_so_far": -0.0064347474835813046}
+{"call": 15072, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCOCC3)CC2)c(C)c1", "score": -1.1333082914352417, "best_so_far": -0.0064347474835813046}
+{"call": 15073, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[NH+](C3CCOCC3)C2)c(Cl)c1", "score": -0.9316149950027466, "best_so_far": -0.0064347474835813046}
+{"call": 15074, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.9654359221458435, "best_so_far": -0.0064347474835813046}
+{"call": 15075, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8199297189712524, "best_so_far": -0.0064347474835813046}
+{"call": 15076, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8710374236106873, "best_so_far": -0.0064347474835813046}
+{"call": 15077, "smiles": "O=C(N[C@@H]1CCCSC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8502793908119202, "best_so_far": -0.0064347474835813046}
+{"call": 15078, "smiles": "[NH3+]C1CCC(NC(=O)C2CCN(c3ccccc3Cl)CC2)CC1", "score": -0.9333170056343079, "best_so_far": -0.0064347474835813046}
+{"call": 15079, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8730628490447998, "best_so_far": -0.0064347474835813046}
+{"call": 15080, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cc1", "score": -1.1047170162200928, "best_so_far": -0.0064347474835813046}
+{"call": 15081, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.1328352689743042, "best_so_far": -0.0064347474835813046}
+{"call": 15082, "smiles": "[NH+]c1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3Cl)C2)cc1", "score": -0.9589495062828064, "best_so_far": -0.0064347474835813046}
+{"call": 15083, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9232691526412964, "best_so_far": -0.0064347474835813046}
+{"call": 15084, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1102275848388672, "best_so_far": -0.0064347474835813046}
+{"call": 15085, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8973695635795593, "best_so_far": -0.0064347474835813046}
+{"call": 15086, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5354459881782532, "best_so_far": -0.0064347474835813046}
+{"call": 15087, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5773427486419678, "best_so_far": -0.0064347474835813046}
+{"call": 15088, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5404477715492249, "best_so_far": -0.0064347474835813046}
+{"call": 15089, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273537635803223, "best_so_far": -0.0064347474835813046}
+{"call": 15090, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4553085267543793, "best_so_far": -0.0064347474835813046}
+{"call": 15091, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5045813322067261, "best_so_far": -0.0064347474835813046}
+{"call": 15092, "smiles": "O=C(c1ccc2nc(O)ncc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5213345289230347, "best_so_far": -0.0064347474835813046}
+{"call": 15093, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8438847661018372, "best_so_far": -0.0064347474835813046}
+{"call": 15094, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.5704507231712341, "best_so_far": -0.0064347474835813046}
+{"call": 15095, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39270222187042236, "best_so_far": -0.0064347474835813046}
+{"call": 15096, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5294316411018372, "best_so_far": -0.0064347474835813046}
+{"call": 15097, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.525637686252594, "best_so_far": -0.0064347474835813046}
+{"call": 15098, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4165341854095459, "best_so_far": -0.0064347474835813046}
+{"call": 15099, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.461474746465683, "best_so_far": -0.0064347474835813046}
+{"call": 15100, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5160160660743713, "best_so_far": -0.0064347474835813046}
+{"call": 15101, "smiles": "Cc1ccc(NC(=O)N2CCN(C(=O)C(C)C)CC2)c(C)c1", "score": -1.0198830366134644, "best_so_far": -0.0064347474835813046}
+{"call": 15102, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.0459774732589722, "best_so_far": -0.0064347474835813046}
+{"call": 15103, "smiles": "CC(C)C(=O)N1CCN(C(=O)Nc2ccc(F)cc2O)CC1", "score": -0.8865653276443481, "best_so_far": -0.0064347474835813046}
+{"call": 15104, "smiles": "CC(C)C(=O)N1CCN(C(=O)Nc2ccc(Br)cc2F)CC1", "score": -0.6884762644767761, "best_so_far": -0.0064347474835813046}
+{"call": 15105, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8670839071273804, "best_so_far": -0.0064347474835813046}
+{"call": 15106, "smiles": "Nc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7488512396812439, "best_so_far": -0.0064347474835813046}
+{"call": 15107, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6587321162223816, "best_so_far": -0.0064347474835813046}
+{"call": 15108, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274247407913208, "best_so_far": -0.0064347474835813046}
+{"call": 15109, "smiles": "CC(C)(C)[NH+]1CCC(C(=O)Nc2ccc(Br)cc2Cl)CC1", "score": -0.6436884999275208, "best_so_far": -0.0064347474835813046}
+{"call": 15110, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2F)CC1", "score": -0.7312098145484924, "best_so_far": -0.0064347474835813046}
+{"call": 15111, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C(C)(C)C)CC1", "score": -0.9295097589492798, "best_so_far": -0.0064347474835813046}
+{"call": 15112, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(O)cc2F)CC1", "score": -1.0234029293060303, "best_so_far": -0.0064347474835813046}
+{"call": 15113, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6630560755729675, "best_so_far": -0.0064347474835813046}
+{"call": 15114, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352191209793091, "best_so_far": -0.0064347474835813046}
+{"call": 15115, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6516598463058472, "best_so_far": -0.0064347474835813046}
+{"call": 15116, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.9059594869613647, "best_so_far": -0.0064347474835813046}
+{"call": 15117, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2ccccc2F)CC1", "score": -0.9766746759414673, "best_so_far": -0.0064347474835813046}
+{"call": 15118, "smiles": "C[NH+]1CCC(CNC(=O)Cc2cc3ccccc3s2)CC1", "score": -1.2770776748657227, "best_so_far": -0.0064347474835813046}
+{"call": 15119, "smiles": "O=C(NCC(=O)N1CCC(O)CC1)c1ccc(Cl)cc1", "score": -1.3291301727294922, "best_so_far": -0.0064347474835813046}
+{"call": 15120, "smiles": "O=C(Nc1ccccc1-c1ccccc1)c1ccc(Cl)cc1F", "score": -0.9283826351165771, "best_so_far": -0.0064347474835813046}
+{"call": 15121, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Br)cc2)o1", "score": -1.2002348899841309, "best_so_far": -0.0064347474835813046}
+{"call": 15122, "smiles": "Oc1ccc(CC2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.380595326423645, "best_so_far": -0.0064347474835813046}
+{"call": 15123, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023205518722534, "best_so_far": -0.0064347474835813046}
+{"call": 15124, "smiles": "O=C(C[NH+]1Cc2ccccc2C1)NCc1ccc(Br)cc1", "score": -1.301403522491455, "best_so_far": -0.0064347474835813046}
+{"call": 15125, "smiles": "Cc1cccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c1F", "score": -1.0617271661758423, "best_so_far": -0.0064347474835813046}
+{"call": 15126, "smiles": "[NH3+]c1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0296236276626587, "best_so_far": -0.0064347474835813046}
+{"call": 15127, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1cc(-c2cc(Cl)ccc2F)[nH]n1", "score": -0.5505909323692322, "best_so_far": -0.0064347474835813046}
+{"call": 15128, "smiles": "C[NH+]1CCCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1", "score": -1.4980548620224, "best_so_far": -0.0064347474835813046}
+{"call": 15129, "smiles": "O=C(Nc1ccncc1Br)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.8724364042282104, "best_so_far": -0.0064347474835813046}
+{"call": 15130, "smiles": "Cc1ccccc1NC(=O)CN1CCN(c2ccccc2)CC1", "score": -1.4032068252563477, "best_so_far": -0.0064347474835813046}
+{"call": 15131, "smiles": "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.224591851234436, "best_so_far": -0.0064347474835813046}
+{"call": 15132, "smiles": "Cc1nc2c(s1)CC[NH+](CC(=O)NCc1ccccc1)C2", "score": -1.073919415473938, "best_so_far": -0.0064347474835813046}
+{"call": 15133, "smiles": "O=C(N[C@H]1CCC[NH+](C2CCOCC2)C1)c1ccc(F)cc1F", "score": -0.8937368392944336, "best_so_far": -0.0064347474835813046}
+{"call": 15134, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.0520397424697876, "best_so_far": -0.0064347474835813046}
+{"call": 15135, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.1530908346176147, "best_so_far": -0.0064347474835813046}
+{"call": 15136, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2cccc(Br)c2)C1", "score": -1.1978967189788818, "best_so_far": -0.0064347474835813046}
+{"call": 15137, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCC[C@@H](c2cccc(F)c2)C1", "score": -0.9858146905899048, "best_so_far": -0.0064347474835813046}
+{"call": 15138, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3)CC2)c(C)c1", "score": -1.110211730003357, "best_so_far": -0.0064347474835813046}
+{"call": 15139, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)cn1", "score": -0.9715112447738647, "best_so_far": -0.0064347474835813046}
+{"call": 15140, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCCC[C@H](O)C1", "score": -1.4455292224884033, "best_so_far": -0.0064347474835813046}
+{"call": 15141, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0848572254180908, "best_so_far": -0.0064347474835813046}
+{"call": 15142, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.0252010822296143, "best_so_far": -0.0064347474835813046}
+{"call": 15143, "smiles": "[O]c1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0548388957977295, "best_so_far": -0.0064347474835813046}
+{"call": 15144, "smiles": "Cc1ccc(NC(=O)[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.07185697555542, "best_so_far": -0.0064347474835813046}
+{"call": 15145, "smiles": "Cc1nc(CNc2ccc(N3CCCCCC3)c(F)c2)no1", "score": -1.0115094184875488, "best_so_far": -0.0064347474835813046}
+{"call": 15146, "smiles": "C[C@@H]1CN(C(=O)Nc2ccccc2F)CC[C@H]1c1ccccc1", "score": -1.0114786624908447, "best_so_far": -0.0064347474835813046}
+{"call": 15147, "smiles": "O=C(c1ccc(Br)cc1)N1CCC(O)(Cc2ccccc2)CC1", "score": -1.3356865644454956, "best_so_far": -0.0064347474835813046}
+{"call": 15148, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(I)cc2)CC1", "score": -0.9805739521980286, "best_so_far": -0.0064347474835813046}
+{"call": 15149, "smiles": "CC(Cc1cc(F)ccc1F)NC(=O)c1ccc(F)cc1", "score": -0.9079477190971375, "best_so_far": -0.0064347474835813046}
+{"call": 15150, "smiles": "CC(C)CNC(=O)N1CCO[C@H](c2cc(F)cc(F)c2)C1", "score": -0.990623414516449, "best_so_far": -0.0064347474835813046}
+{"call": 15151, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H]2c2cc(F)ccc2F)cc1", "score": -0.8719124794006348, "best_so_far": -0.0064347474835813046}
+{"call": 15152, "smiles": "Nc1ccc(Cl)cc1N1CCC(NC(=O)c2ccccc2)CC1", "score": -0.9294151067733765, "best_so_far": -0.0064347474835813046}
+{"call": 15153, "smiles": "C[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccc(F)cc1Cl", "score": -0.914440393447876, "best_so_far": -0.0064347474835813046}
+{"call": 15154, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)s1", "score": -0.6679529547691345, "best_so_far": -0.0064347474835813046}
+{"call": 15155, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)cc1O", "score": -1.2190560102462769, "best_so_far": -0.0064347474835813046}
+{"call": 15156, "smiles": "O=C(N[C@@H]1CC[C@H](F)C1)[C@@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.9599283933639526, "best_so_far": -0.0064347474835813046}
+{"call": 15157, "smiles": "O=C(NC1CCOCC1)N1CCC[C@H](c2ccc(F)cc2F)C1", "score": -1.0032435655593872, "best_so_far": -0.0064347474835813046}
+{"call": 15158, "smiles": "Cc1ccc(C(=O)N2CCC[C@H](CC[NH+]3CCOCC3)C2)cc1", "score": -1.418239951133728, "best_so_far": -0.0064347474835813046}
+{"call": 15159, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC[C@H](C[NH+]2CCCCC2)C1", "score": -0.9924494028091431, "best_so_far": -0.0064347474835813046}
+{"call": 15160, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.9649949669837952, "best_so_far": -0.0064347474835813046}
+{"call": 15161, "smiles": "c1ccc(N2CCN(Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0563149452209473, "best_so_far": -0.0064347474835813046}
+{"call": 15162, "smiles": "C[NH+]1CCCC[C@H]1C(=O)Nc1ccccc1-c1ccc(I)cc1", "score": -0.8881704807281494, "best_so_far": -0.0064347474835813046}
+{"call": 15163, "smiles": "C[NH+]1CCN(c2ccccc2NCc2ccc(Br)cc2)CC1", "score": -1.1144859790802002, "best_so_far": -0.0064347474835813046}
+{"call": 15164, "smiles": "c1ccc(N2CCN(Cc3ccccc3-c3nn[n-]n3)CC2)cc1", "score": -1.1366920471191406, "best_so_far": -0.0064347474835813046}
+{"call": 15165, "smiles": "Cc1ccccc1-c1ccc(NC(=O)c2ccc(F)cc2)cc1", "score": -1.0965131521224976, "best_so_far": -0.0064347474835813046}
+{"call": 15166, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9764882326126099, "best_so_far": -0.0064347474835813046}
+{"call": 15167, "smiles": "Cc1[nH]ccc1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1=O", "score": -0.8318417072296143, "best_so_far": -0.0064347474835813046}
+{"call": 15168, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1", "score": -1.1834481954574585, "best_so_far": -0.0064347474835813046}
+{"call": 15169, "smiles": "O=C(NCc1cccc(Br)c1)c1ccc2c(c1)OCCO2", "score": -1.216498613357544, "best_so_far": -0.0064347474835813046}
+{"call": 15170, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0292233228683472, "best_so_far": -0.0064347474835813046}
+{"call": 15171, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1419154405593872, "best_so_far": -0.0064347474835813046}
+{"call": 15172, "smiles": "Cc1cc(O)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.1309268474578857, "best_so_far": -0.0064347474835813046}
+{"call": 15173, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.141435980796814, "best_so_far": -0.0064347474835813046}
+{"call": 15174, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354408264160156, "best_so_far": -0.0064347474835813046}
+{"call": 15175, "smiles": "O=C(Nc1ccccc1S)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0026350021362305, "best_so_far": -0.0064347474835813046}
+{"call": 15176, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9105808138847351, "best_so_far": -0.0064347474835813046}
+{"call": 15177, "smiles": "O=C(Nc1ccc(I)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7060843110084534, "best_so_far": -0.0064347474835813046}
+{"call": 15178, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.8663910031318665, "best_so_far": -0.0064347474835813046}
+{"call": 15179, "smiles": "CC1(C)CC[C@@H]1C(=O)N[C@H]1CCO[C@H]1c1ccc(Cl)cc1", "score": -1.0574768781661987, "best_so_far": -0.0064347474835813046}
+{"call": 15180, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.037617802619934, "best_so_far": -0.0064347474835813046}
+{"call": 15181, "smiles": "C[C@H]1C[C@@H](NC(=O)c2ccc(Cl)cc2)CCN1c1ccccc1", "score": -0.9911735653877258, "best_so_far": -0.0064347474835813046}
+{"call": 15182, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.230821132659912, "best_so_far": -0.0064347474835813046}
+{"call": 15183, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1O", "score": -1.129442572593689, "best_so_far": -0.0064347474835813046}
+{"call": 15184, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cc1", "score": -1.2070231437683105, "best_so_far": -0.0064347474835813046}
+{"call": 15185, "smiles": "O=C(Nc1ccc2n[nH]nc2c1)N1CCC([NH+]2CCCC2)CC1", "score": -0.7878966927528381, "best_so_far": -0.0064347474835813046}
+{"call": 15186, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2Cl)C1)N1CCC[C@@H](O)C1", "score": -1.1008013486862183, "best_so_far": -0.0064347474835813046}
+{"call": 15187, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c(O)c1", "score": -1.104270577430725, "best_so_far": -0.0064347474835813046}
+{"call": 15188, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.977908194065094, "best_so_far": -0.0064347474835813046}
+{"call": 15189, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0606186389923096, "best_so_far": -0.0064347474835813046}
+{"call": 15190, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "score": -1.30194890499115, "best_so_far": -0.0064347474835813046}
+{"call": 15191, "smiles": "Cc1ccc(C(NC(=O)c2ccccc2)C(C)(C)C)cc1", "score": -1.346122145652771, "best_so_far": -0.0064347474835813046}
+{"call": 15192, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8754990696907043, "best_so_far": -0.0064347474835813046}
+{"call": 15193, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.046940565109253, "best_so_far": -0.0064347474835813046}
+{"call": 15194, "smiles": "Cc1cccnc1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9022095799446106, "best_so_far": -0.0064347474835813046}
+{"call": 15195, "smiles": "C[C@@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0763919353485107, "best_so_far": -0.0064347474835813046}
+{"call": 15196, "smiles": "CC1(C)CC[C@@H]1NC(=O)N1CC[C@@H](c2ccc(F)cc2)C1", "score": -1.0421873331069946, "best_so_far": -0.0064347474835813046}
+{"call": 15197, "smiles": "Nc1ccc(Cl)c(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c1", "score": -1.0285743474960327, "best_so_far": -0.0064347474835813046}
+{"call": 15198, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@H]2c2cc(Cl)ccc2Cl)cn1", "score": -0.6285294890403748, "best_so_far": -0.0064347474835813046}
+{"call": 15199, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1C[C@@H]1c1cc(F)ccc1Cl", "score": -0.7717148661613464, "best_so_far": -0.0064347474835813046}
+{"call": 15200, "smiles": "Cc1ccc(Cl)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -1.0711480379104614, "best_so_far": -0.0064347474835813046}
+{"call": 15201, "smiles": "Cc1ccc(-c2nc(-c3ccccc3OC(C)C)no2)cc1", "score": -1.1249940395355225, "best_so_far": -0.0064347474835813046}
+{"call": 15202, "smiles": "C[NH+]1CCN(c2ccccc2CNc2ccc(Cl)cc2)CC1", "score": -1.127010703086853, "best_so_far": -0.0064347474835813046}
+{"call": 15203, "smiles": "O=C(Nc1ccccc1N1CCOC1=O)c1ccc(F)cc1", "score": -1.194968581199646, "best_so_far": -0.0064347474835813046}
+{"call": 15204, "smiles": "CC(N=C(O)COc1ccccc1N(C)C)c1ccc(F)cc1", "score": -1.0971561670303345, "best_so_far": -0.0064347474835813046}
+{"call": 15205, "smiles": "C[C@H](Cc1cc(F)ccc1F)NC(=O)c1ccc(Cl)cn1", "score": -0.7924251556396484, "best_so_far": -0.0064347474835813046}
+{"call": 15206, "smiles": "Cc1ccc(C(=O)NC2(c3cc(F)ccc3F)CC2)cn1", "score": -0.8701543211936951, "best_so_far": -0.0064347474835813046}
+{"call": 15207, "smiles": "O=C(Nc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.9947193264961243, "best_so_far": -0.0064347474835813046}
+{"call": 15208, "smiles": "Cc1ccc(O)c(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c1", "score": -1.1425732374191284, "best_so_far": -0.0064347474835813046}
+{"call": 15209, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)C1", "score": -1.2212731838226318, "best_so_far": -0.0064347474835813046}
+{"call": 15210, "smiles": "O=C(Nc1ccc2ccccn12)N1CCC[C@@H]1c1ccccc1", "score": -1.1715693473815918, "best_so_far": -0.0064347474835813046}
+{"call": 15211, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.8405112028121948, "best_so_far": -0.0064347474835813046}
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+{"call": 15213, "smiles": "O=C(N[C@H]1C[C@@H]1c1cc(F)ccc1Cl)c1ccc(F)cc1", "score": -0.7353357076644897, "best_so_far": -0.0064347474835813046}
+{"call": 15214, "smiles": "C[C@H](Cc1cc(F)ccc1Cl)NC(=O)c1ccc(I)cc1", "score": -0.7491869926452637, "best_so_far": -0.0064347474835813046}
+{"call": 15215, "smiles": "Cc1ccc(C(=O)N[C@@H](C)Cc2cc(F)ccc2F)cc1", "score": -1.039120078086853, "best_so_far": -0.0064347474835813046}
+{"call": 15216, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@H]2c2cc(Cl)ccc2Cl)cn1", "score": -0.6391396522521973, "best_so_far": -0.0064347474835813046}
+{"call": 15217, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1C[C@@H]1c1cc(F)ccc1Cl", "score": -0.8615893125534058, "best_so_far": -0.0064347474835813046}
+{"call": 15218, "smiles": "Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2cc(Cl)ccc2Cl)cn1", "score": -0.6340848803520203, "best_so_far": -0.0064347474835813046}
+{"call": 15219, "smiles": "O=C(Nc1ccc(F)nc1)[C@H]1C[C@H]1c1cc(Cl)ccc1Cl", "score": -0.5955554842948914, "best_so_far": -0.0064347474835813046}
+{"call": 15220, "smiles": "Nc1ccc(O)cc1-c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.1437793970108032, "best_so_far": -0.0064347474835813046}
+{"call": 15221, "smiles": "O=C(Nc1nc2ccccc2o1)N1CCC([NH+]2CCCC2)CC1", "score": -1.0934585332870483, "best_so_far": -0.0064347474835813046}
+{"call": 15222, "smiles": "O=C(Nc1nc2ccccc2s1)N1CCC([NH+]2CCCC2)CC1", "score": -0.8074742555618286, "best_so_far": -0.0064347474835813046}
+{"call": 15223, "smiles": "O=C(Nc1nc2ccccc2s1)N1CCC([NH+]2CCCC2)CC1", "score": -0.871718168258667, "best_so_far": -0.0064347474835813046}
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+{"call": 15225, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@@H]2c2cc(Cl)ccc2F)cc1", "score": -0.8045980930328369, "best_so_far": -0.0064347474835813046}
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+{"call": 15227, "smiles": "O=C(N[C@@H]1C[C@@H]1c1cc(Cl)ccc1Cl)c1ccc(Cl)cc1", "score": -0.6051828861236572, "best_so_far": -0.0064347474835813046}
+{"call": 15228, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@H]2c2cc(Cl)ccc2Cl)cn1", "score": -0.7238330245018005, "best_so_far": -0.0064347474835813046}
+{"call": 15229, "smiles": "Cc1csc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)n1", "score": -0.9414130449295044, "best_so_far": -0.0064347474835813046}
+{"call": 15230, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)cn1", "score": -1.091927170753479, "best_so_far": -0.0064347474835813046}
+{"call": 15231, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.1809498071670532, "best_so_far": -0.0064347474835813046}
+{"call": 15232, "smiles": "Cc1csc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)n1", "score": -1.0077859163284302, "best_so_far": -0.0064347474835813046}
+{"call": 15233, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.8576744794845581, "best_so_far": -0.0064347474835813046}
+{"call": 15234, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "score": -0.6957153081893921, "best_so_far": -0.0064347474835813046}
+{"call": 15235, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)s1", "score": -0.7642882466316223, "best_so_far": -0.0064347474835813046}
+{"call": 15236, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)cn1", "score": -1.088780403137207, "best_so_far": -0.0064347474835813046}
+{"call": 15237, "smiles": "Cc1ccc(C(=O)NC2(c3cc(Cl)ccc3Cl)CC2)cn1", "score": -0.8236802816390991, "best_so_far": -0.0064347474835813046}
+{"call": 15238, "smiles": "O=C(NC1(c2cc(F)ccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8295028209686279, "best_so_far": -0.0064347474835813046}
+{"call": 15239, "smiles": "O=C(NC1(c2cc(F)ccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.8618362545967102, "best_so_far": -0.0064347474835813046}
+{"call": 15240, "smiles": "O=C(NC1(c2cc(F)ccc2Br)CC1)c1cccc(O)c1", "score": -0.9284783005714417, "best_so_far": -0.0064347474835813046}
+{"call": 15241, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8931140899658203, "best_so_far": -0.0064347474835813046}
+{"call": 15242, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9618809223175049, "best_so_far": -0.0064347474835813046}
+{"call": 15243, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7896761298179626, "best_so_far": -0.0064347474835813046}
+{"call": 15244, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9468757510185242, "best_so_far": -0.0064347474835813046}
+{"call": 15245, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0751749277114868, "best_so_far": -0.0064347474835813046}
+{"call": 15246, "smiles": "CS(=O)(=O)N1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1", "score": -1.2232475280761719, "best_so_far": -0.0064347474835813046}
+{"call": 15247, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)no1", "score": -0.8580701351165771, "best_so_far": -0.0064347474835813046}
+{"call": 15248, "smiles": "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.3527175188064575, "best_so_far": -0.0064347474835813046}
+{"call": 15249, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(Br)cc2)C1", "score": -1.198979377746582, "best_so_far": -0.0064347474835813046}
+{"call": 15250, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCCCC1", "score": -1.0442326068878174, "best_so_far": -0.0064347474835813046}
+{"call": 15251, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898244142532349, "best_so_far": -0.0064347474835813046}
+{"call": 15252, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0325968265533447, "best_so_far": -0.0064347474835813046}
+{"call": 15253, "smiles": "Cc1cccc(OCC(=O)Nc2ccc(C#N)cc2)c1", "score": -1.5858685970306396, "best_so_far": -0.0064347474835813046}
+{"call": 15254, "smiles": "Nc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(O)c1", "score": -1.1719890832901, "best_so_far": -0.0064347474835813046}
+{"call": 15255, "smiles": "COc1ccc(COC(=O)CCc2ccccc2)cc1", "score": -1.7004812955856323, "best_so_far": -0.0064347474835813046}
+{"call": 15256, "smiles": "CC(C)(C)CC(=O)NC1CCN(Cc2ccccc2)CC1", "score": -1.5600628852844238, "best_so_far": -0.0064347474835813046}
+{"call": 15257, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1348438262939453, "best_so_far": -0.0064347474835813046}
+{"call": 15258, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.3315327167510986, "best_so_far": -0.0064347474835813046}
+{"call": 15259, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)nc1", "score": -0.7955036759376526, "best_so_far": -0.0064347474835813046}
+{"call": 15260, "smiles": "Cc1ccc(-c2cccc(COc3ccccc3)c2)cc1Br", "score": -1.2049888372421265, "best_so_far": -0.0064347474835813046}
+{"call": 15261, "smiles": "O=C(CC1(c2ccccc2)CCC1)Nc1ccc(F)cc1", "score": -1.5431653261184692, "best_so_far": -0.0064347474835813046}
+{"call": 15262, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.083328366279602, "best_so_far": -0.0064347474835813046}
+{"call": 15263, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8670719265937805, "best_so_far": -0.0064347474835813046}
+{"call": 15264, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.3035492897033691, "best_so_far": -0.0064347474835813046}
+{"call": 15265, "smiles": "O=C(Nc1ccccc1Br)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9005147814750671, "best_so_far": -0.0064347474835813046}
+{"call": 15266, "smiles": "CC(C)(C)CCC(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1", "score": -1.5769915580749512, "best_so_far": -0.0064347474835813046}
+{"call": 15267, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCCN(c2ccccc2)CC1", "score": -1.2336839437484741, "best_so_far": -0.0064347474835813046}
+{"call": 15268, "smiles": "Nc1ccc2cc(C(=O)NCc3cccc(O)c3)oc2c1", "score": -1.2387030124664307, "best_so_far": -0.0064347474835813046}
+{"call": 15269, "smiles": "C[C@@H]1CN(C(=O)NC2CC[NH+](C3CCCCC3)CC2)CCCO1", "score": -1.3437355756759644, "best_so_far": -0.0064347474835813046}
+{"call": 15270, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.1067103147506714, "best_so_far": -0.0064347474835813046}
+{"call": 15271, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.6908155679702759, "best_so_far": -0.0064347474835813046}
+{"call": 15272, "smiles": "COC(=O)c1ccc(N2CCN(c3ccc(F)cn3)CC2)cc1", "score": -0.9805048108100891, "best_so_far": -0.0064347474835813046}
+{"call": 15273, "smiles": "CCOc1ccc(NC(=O)c2cc(Cl)on2)cc1", "score": -1.6002349853515625, "best_so_far": -0.0064347474835813046}
+{"call": 15274, "smiles": "O=C(C(O)=Nc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1", "score": -1.26457679271698, "best_so_far": -0.0064347474835813046}
+{"call": 15275, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.178404688835144, "best_so_far": -0.0064347474835813046}
+{"call": 15276, "smiles": "Cc1ccccc1C(=O)Nc1cc(C)n(-c2ccc(F)cc2)n1", "score": -0.8522281646728516, "best_so_far": -0.0064347474835813046}
+{"call": 15277, "smiles": "Cc1coc(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)c1", "score": -1.0165170431137085, "best_so_far": -0.0064347474835813046}
+{"call": 15278, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCOC2=O)cc1", "score": -1.1218481063842773, "best_so_far": -0.0064347474835813046}
+{"call": 15279, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1817108392715454, "best_so_far": -0.0064347474835813046}
+{"call": 15280, "smiles": "Cc1cc(Cl)cnc1-c1ccc(C(=O)NC2CCCCC2)cc1", "score": -0.833245038986206, "best_so_far": -0.0064347474835813046}
+{"call": 15281, "smiles": "O=C(N[C@H]1CC12CCCC2)[C@H]1CCN(c2ccccc2)C1", "score": -1.4385218620300293, "best_so_far": -0.0064347474835813046}
+{"call": 15282, "smiles": "[NH3+]c1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.079774260520935, "best_so_far": -0.0064347474835813046}
+{"call": 15283, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0829728841781616, "best_so_far": -0.0064347474835813046}
+{"call": 15284, "smiles": "O=C(Nc1ccc(F)cc1)N1CCSC[C@@H]1c1ccccc1F", "score": -0.842265784740448, "best_so_far": -0.0064347474835813046}
+{"call": 15285, "smiles": "Cc1cc2cc(C(=O)NC[C@H]3CCC[NH+](C)C3)ccc2o1", "score": -1.2109545469284058, "best_so_far": -0.0064347474835813046}
+{"call": 15286, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.049972414970398, "best_so_far": -0.0064347474835813046}
+{"call": 15287, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccc(Br)cc3)[nH]n2)o1", "score": -1.1701900959014893, "best_so_far": -0.0064347474835813046}
+{"call": 15288, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)on1", "score": -1.1689865589141846, "best_so_far": -0.0064347474835813046}
+{"call": 15289, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0145703554153442, "best_so_far": -0.0064347474835813046}
+{"call": 15290, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCNC3=O)cc2)cc1", "score": -1.1541330814361572, "best_so_far": -0.0064347474835813046}
+{"call": 15291, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0926263332366943, "best_so_far": -0.0064347474835813046}
+{"call": 15292, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4306420087814331, "best_so_far": -0.0064347474835813046}
+{"call": 15293, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1CCCC[C@H]1O", "score": -1.1170058250427246, "best_so_far": -0.0064347474835813046}
+{"call": 15294, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0759682655334473, "best_so_far": -0.0064347474835813046}
+{"call": 15295, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1131927967071533, "best_so_far": -0.0064347474835813046}
+{"call": 15296, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4054036140441895, "best_so_far": -0.0064347474835813046}
+{"call": 15297, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9780095219612122, "best_so_far": -0.0064347474835813046}
+{"call": 15298, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2531709671020508, "best_so_far": -0.0064347474835813046}
+{"call": 15299, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2458243370056152, "best_so_far": -0.0064347474835813046}
+{"call": 15300, "smiles": "Cc1cc(NCc2ccc(-c3ccccc3)cc2)ccc1F", "score": -1.2570196390151978, "best_so_far": -0.0064347474835813046}
+{"call": 15301, "smiles": "O=C(Nc1ncccc1F)C1CCN(c2cccc(F)c2)CC1", "score": -0.8390386700630188, "best_so_far": -0.0064347474835813046}
+{"call": 15302, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1526826620101929, "best_so_far": -0.0064347474835813046}
+{"call": 15303, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0750830173492432, "best_so_far": -0.0064347474835813046}
+{"call": 15304, "smiles": "O=C(N[C@H]1CCCC[C@@H]1F)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8540370464324951, "best_so_far": -0.0064347474835813046}
+{"call": 15305, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2389863729476929, "best_so_far": -0.0064347474835813046}
+{"call": 15306, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0145727396011353, "best_so_far": -0.0064347474835813046}
+{"call": 15307, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cnn(C)c4c3)CC2)c(F)c1", "score": -0.41546323895454407, "best_so_far": -0.0064347474835813046}
+{"call": 15308, "smiles": "O=C(Nc1cccc(Br)c1)NC1CCC2(CC1)OCCO2", "score": -1.4846667051315308, "best_so_far": -0.0064347474835813046}
+{"call": 15309, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.34530970454216003, "best_so_far": -0.0064347474835813046}
+{"call": 15310, "smiles": "Cc1ccc(N2CCN(C(=O)c3c[nH]c4ccc(C)cc34)CC2)c(C)c1", "score": -0.47515374422073364, "best_so_far": -0.0064347474835813046}
+{"call": 15311, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2o1", "score": -0.45662787556648254, "best_so_far": -0.0064347474835813046}
+{"call": 15312, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2o1", "score": -0.35043731331825256, "best_so_far": -0.0064347474835813046}
+{"call": 15313, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3255451023578644, "best_so_far": -0.0064347474835813046}
+{"call": 15314, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.38747745752334595, "best_so_far": -0.0064347474835813046}
+{"call": 15315, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)C3CCCCCC3)CC2)cc1", "score": -1.3457781076431274, "best_so_far": -0.0064347474835813046}
+{"call": 15316, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.089751124382019, "best_so_far": -0.0064347474835813046}
+{"call": 15317, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.925081729888916, "best_so_far": -0.0064347474835813046}
+{"call": 15318, "smiles": "O=C1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.3900411128997803, "best_so_far": -0.0064347474835813046}
+{"call": 15319, "smiles": "Cn1cc([C@H]2CCC[C@@H]2NC(=O)c2ccc(Cl)cc2)cn1", "score": -0.9709236025810242, "best_so_far": -0.0064347474835813046}
+{"call": 15320, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -0.974921464920044, "best_so_far": -0.0064347474835813046}
+{"call": 15321, "smiles": "Cc1cccc(N2CCC(NC(=O)N3CCCCCC3)CC2)c1", "score": -1.2871979475021362, "best_so_far": -0.0064347474835813046}
+{"call": 15322, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)cs1", "score": -0.8244038224220276, "best_so_far": -0.0064347474835813046}
+{"call": 15323, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)N1CCCOCC1", "score": -1.2731963396072388, "best_so_far": -0.0064347474835813046}
+{"call": 15324, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -1.0316402912139893, "best_so_far": -0.0064347474835813046}
+{"call": 15325, "smiles": "Cc1cccnc1N1CCC(C(=O)Nc2ccc(F)cc2)CC1", "score": -0.9447775483131409, "best_so_far": -0.0064347474835813046}
+{"call": 15326, "smiles": "Cc1nnc(N2CCC[C@H]2C(=O)Nc2ccc(Br)cc2)s1", "score": -0.6720905303955078, "best_so_far": -0.0064347474835813046}
+{"call": 15327, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1843270063400269, "best_so_far": -0.0064347474835813046}
+{"call": 15328, "smiles": "C[C@@H]1COCCN1c1ccc(C(=O)Nc2ccc(Br)cc2)cn1", "score": -0.9698454737663269, "best_so_far": -0.0064347474835813046}
+{"call": 15329, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1839799880981445, "best_so_far": -0.0064347474835813046}
+{"call": 15330, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc([O-])cc1", "score": -1.0947321653366089, "best_so_far": -0.0064347474835813046}
+{"call": 15331, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.8788436055183411, "best_so_far": -0.0064347474835813046}
+{"call": 15332, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.2266449928283691, "best_so_far": -0.0064347474835813046}
+{"call": 15333, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3O)CC2)cc1", "score": -1.2109171152114868, "best_so_far": -0.0064347474835813046}
+{"call": 15334, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4324084520339966, "best_so_far": -0.0064347474835813046}
+{"call": 15335, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9171203970909119, "best_so_far": -0.0064347474835813046}
+{"call": 15336, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.133481740951538, "best_so_far": -0.0064347474835813046}
+{"call": 15337, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.0655969381332397, "best_so_far": -0.0064347474835813046}
+{"call": 15338, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6591166257858276, "best_so_far": -0.0064347474835813046}
+{"call": 15339, "smiles": "[NH3+]c1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9942265152931213, "best_so_far": -0.0064347474835813046}
+{"call": 15340, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.2516193389892578, "best_so_far": -0.0064347474835813046}
+{"call": 15341, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45682042837142944, "best_so_far": -0.0064347474835813046}
+{"call": 15342, "smiles": "CC(O)=Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -0.8828250169754028, "best_so_far": -0.0064347474835813046}
+{"call": 15343, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273613929748535, "best_so_far": -0.0064347474835813046}
+{"call": 15344, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5549306869506836, "best_so_far": -0.0064347474835813046}
+{"call": 15345, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2[nH]1", "score": -0.2047003209590912, "best_so_far": -0.0064347474835813046}
+{"call": 15346, "smiles": "Cn1ncc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc21", "score": -0.26066604256629944, "best_so_far": -0.0064347474835813046}
+{"call": 15347, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.5883909463882446, "best_so_far": -0.0064347474835813046}
+{"call": 15348, "smiles": "Cc1cc(N)ccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1", "score": -0.8228103518486023, "best_so_far": -0.0064347474835813046}
+{"call": 15349, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6654717326164246, "best_so_far": -0.0064347474835813046}
+{"call": 15350, "smiles": "Cc1cc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.45204898715019226, "best_so_far": -0.0064347474835813046}
+{"call": 15351, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2[nH]1", "score": -0.19876804947853088, "best_so_far": -0.0064347474835813046}
+{"call": 15352, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.4545026123523712, "best_so_far": -0.0064347474835813046}
+{"call": 15353, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8280924558639526, "best_so_far": -0.0064347474835813046}
+{"call": 15354, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3744666576385498, "best_so_far": -0.0064347474835813046}
+{"call": 15355, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6045254468917847, "best_so_far": -0.0064347474835813046}
+{"call": 15356, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5787063241004944, "best_so_far": -0.0064347474835813046}
+{"call": 15357, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2o1", "score": -0.36342474818229675, "best_so_far": -0.0064347474835813046}
+{"call": 15358, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6618248224258423, "best_so_far": -0.0064347474835813046}
+{"call": 15359, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6613970994949341, "best_so_far": -0.0064347474835813046}
+{"call": 15360, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2[nH]1", "score": -0.209707573056221, "best_so_far": -0.0064347474835813046}
+{"call": 15361, "smiles": "O=C(c1c[nH]c2ccc(Cl)cc12)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.18110229074954987, "best_so_far": -0.0064347474835813046}
+{"call": 15362, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)c2cn(C)c3ccccc23)CC1", "score": -0.39096900820732117, "best_so_far": -0.0064347474835813046}
+{"call": 15363, "smiles": "Cn1cc(C(=O)N2CCN(c3ccc(F)cc3F)CC2)c2ccccc21", "score": -0.292366623878479, "best_so_far": -0.0064347474835813046}
+{"call": 15364, "smiles": "Cc1[nH]c2ccccc2c1C(=O)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.24874892830848694, "best_so_far": -0.0064347474835813046}
+{"call": 15365, "smiles": "CC(O)=Nc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -0.8121664524078369, "best_so_far": -0.0064347474835813046}
+{"call": 15366, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1", "score": -0.6758359670639038, "best_so_far": -0.0064347474835813046}
+{"call": 15367, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6643993854522705, "best_so_far": -0.0064347474835813046}
+{"call": 15368, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9593237638473511, "best_so_far": -0.0064347474835813046}
+{"call": 15369, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN2c2nc(C)ns2)cc1", "score": -0.864587128162384, "best_so_far": -0.0064347474835813046}
+{"call": 15370, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN2c2nnc(C)s2)cc1", "score": -0.8669496774673462, "best_so_far": -0.0064347474835813046}
+{"call": 15371, "smiles": "Cc1csc(N2CCC[C@@H]2C(=O)Nc2ccc(F)cc2)n1", "score": -0.9330175518989563, "best_so_far": -0.0064347474835813046}
+{"call": 15372, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN2c2cnn(C)c2)cc1", "score": -1.1505584716796875, "best_so_far": -0.0064347474835813046}
+{"call": 15373, "smiles": "CCc1ccc(CNC(=O)c2scnc2Br)cc1", "score": -1.203229546546936, "best_so_far": -0.0064347474835813046}
+{"call": 15374, "smiles": "O=C(c1ccc(Cl)nc1)N1CC[NH+](CCC2CCOCC2)CC1", "score": -1.193514347076416, "best_so_far": -0.0064347474835813046}
+{"call": 15375, "smiles": "O=C(NC[C@@H](O)Cc1cccc(Br)c1)c1cccc(F)c1", "score": -1.2792986631393433, "best_so_far": -0.0064347474835813046}
+{"call": 15376, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9056267738342285, "best_so_far": -0.0064347474835813046}
+{"call": 15377, "smiles": "CC(C)C1CCN(C(=O)[C@H]2CCCN(c3ccccc3)C2)CC1", "score": -1.098699688911438, "best_so_far": -0.0064347474835813046}
+{"call": 15378, "smiles": "Cc1cc(O)ccc1NC(=O)N1CCOC[C@@H]1c1ccccc1", "score": -1.2461841106414795, "best_so_far": -0.0064347474835813046}
+{"call": 15379, "smiles": "Cc1cccc(NC(=O)C(=O)Nc2ccc(F)cc2)c1", "score": -1.5075759887695312, "best_so_far": -0.0064347474835813046}
+{"call": 15380, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9423335790634155, "best_so_far": -0.0064347474835813046}
+{"call": 15381, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1", "score": -1.3299223184585571, "best_so_far": -0.0064347474835813046}
+{"call": 15382, "smiles": "[O-]c1cccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)c1", "score": -1.2878830432891846, "best_so_far": -0.0064347474835813046}
+{"call": 15383, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c(Cl)c1", "score": -0.8981949687004089, "best_so_far": -0.0064347474835813046}
+{"call": 15384, "smiles": "c1cc(N2CCCCC2)ccc1C[NH+]1CCC(c2nn[n-]n2)CC1", "score": -0.9975550174713135, "best_so_far": -0.0064347474835813046}
+{"call": 15385, "smiles": "N[C@@H]1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "score": -1.2144432067871094, "best_so_far": -0.0064347474835813046}
+{"call": 15386, "smiles": "O=C(NC1CCC(C(=O)[O-])CC1)c1ccc(F)c(F)c1", "score": -0.9453861713409424, "best_so_far": -0.0064347474835813046}
+{"call": 15387, "smiles": "Oc1ccc(COc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.3152916431427002, "best_so_far": -0.0064347474835813046}
+{"call": 15388, "smiles": "O=CN1CCN(c2cccc(Cl)c2)CC1", "score": -1.6973074674606323, "best_so_far": -0.0064347474835813046}
+{"call": 15389, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.2783050537109375, "best_so_far": -0.0064347474835813046}
+{"call": 15390, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(O)cc3)ccc2[nH]1", "score": -1.0680298805236816, "best_so_far": -0.0064347474835813046}
+{"call": 15391, "smiles": "CC1(C)CC[NH+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0245040655136108, "best_so_far": -0.0064347474835813046}
+{"call": 15392, "smiles": "C[NH+]1CCCC[C@@H]1C1CCN(C(=O)Nc2cccc(F)c2)CC1", "score": -1.0027364492416382, "best_so_far": -0.0064347474835813046}
+{"call": 15393, "smiles": "COc1cccc(CNC(=O)C[C@H]2CCCc3ccccc32)c1", "score": -1.2378215789794922, "best_so_far": -0.0064347474835813046}
+{"call": 15394, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1312296390533447, "best_so_far": -0.0064347474835813046}
+{"call": 15395, "smiles": "Cc1ccc(-c2cccc(CNc3ccccc3)c2)cc1C", "score": -1.3210909366607666, "best_so_far": -0.0064347474835813046}
+{"call": 15396, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1907707452774048, "best_so_far": -0.0064347474835813046}
+{"call": 15397, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.2947194576263428, "best_so_far": -0.0064347474835813046}
+{"call": 15398, "smiles": "O=C(Nc1ccc(Br)cc1Cl)C1CCN(c2ccccc2)CC1", "score": -0.8775723576545715, "best_so_far": -0.0064347474835813046}
+{"call": 15399, "smiles": "C[C@](O)(CNC(=O)c1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.267439842224121, "best_so_far": -0.0064347474835813046}
+{"call": 15400, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3Cl)C2)cc1", "score": -0.988602340221405, "best_so_far": -0.0064347474835813046}
+{"call": 15401, "smiles": "Cc1cc(O)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -1.0894193649291992, "best_so_far": -0.0064347474835813046}
+{"call": 15402, "smiles": "Cc1cc(NC(=O)c2cc(C)on2)n(-c2ccccc2)n1", "score": -1.1712638139724731, "best_so_far": -0.0064347474835813046}
+{"call": 15403, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(O)c3)CC2)cc1", "score": -1.197031855583191, "best_so_far": -0.0064347474835813046}
+{"call": 15404, "smiles": "Cc1ccc(-c2[nH]ncc2C(=O)N[C@@H]2CC[NH+](C)C2)cc1", "score": -1.1055326461791992, "best_so_far": -0.0064347474835813046}
+{"call": 15405, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9551016092300415, "best_so_far": -0.0064347474835813046}
+{"call": 15406, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.9646223187446594, "best_so_far": -0.0064347474835813046}
+{"call": 15407, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0307835340499878, "best_so_far": -0.0064347474835813046}
+{"call": 15408, "smiles": "Cc1csc(NC(=O)N2CC[C@@H](c3cccc(F)c3)C2)n1", "score": -0.9404845237731934, "best_so_far": -0.0064347474835813046}
+{"call": 15409, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "score": -0.9856126308441162, "best_so_far": -0.0064347474835813046}
+{"call": 15410, "smiles": "O=C1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCN1", "score": -1.4165539741516113, "best_so_far": -0.0064347474835813046}
+{"call": 15411, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9169961214065552, "best_so_far": -0.0064347474835813046}
+{"call": 15412, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)nc1Cl", "score": -0.6229482293128967, "best_so_far": -0.0064347474835813046}
+{"call": 15413, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9865573048591614, "best_so_far": -0.0064347474835813046}
+{"call": 15414, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8289862275123596, "best_so_far": -0.0064347474835813046}
+{"call": 15415, "smiles": "Cc1cc(C(=O)NC[C@H](C)c2ccc(F)cc2)ccc1F", "score": -1.0525779724121094, "best_so_far": -0.0064347474835813046}
+{"call": 15416, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.1424882411956787, "best_so_far": -0.0064347474835813046}
+{"call": 15417, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(F)c1", "score": -1.0939340591430664, "best_so_far": -0.0064347474835813046}
+{"call": 15418, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(C)c1", "score": -1.0976026058197021, "best_so_far": -0.0064347474835813046}
+{"call": 15419, "smiles": "O=C(CCc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.4403516054153442, "best_so_far": -0.0064347474835813046}
+{"call": 15420, "smiles": "Cc1ccc(F)cc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0615322589874268, "best_so_far": -0.0064347474835813046}
+{"call": 15421, "smiles": "O=C1CN(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)CCN1", "score": -1.2748652696609497, "best_so_far": -0.0064347474835813046}
+{"call": 15422, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2366273403167725, "best_so_far": -0.0064347474835813046}
+{"call": 15423, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1ccc2ocnc2c1", "score": -1.0835026502609253, "best_so_far": -0.0064347474835813046}
+{"call": 15424, "smiles": "C[C@H]1CN(C(=O)Nc2ccc([NH+]3CCOCC3)cc2)CCCO1", "score": -1.4863876104354858, "best_so_far": -0.0064347474835813046}
+{"call": 15425, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccccc3)CC2)c1", "score": -1.1047676801681519, "best_so_far": -0.0064347474835813046}
+{"call": 15426, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.1020944118499756, "best_so_far": -0.0064347474835813046}
+{"call": 15427, "smiles": "O=C(C1CCC([C@H](O)C(F)(F)F)CC1)N1CCc2ccc(F)cc21", "score": -0.549877405166626, "best_so_far": -0.0064347474835813046}
+{"call": 15428, "smiles": "CC(C)C1CCN(C(=O)c2ccc(N3CCCCC3)nc2)CC1", "score": -0.905582845211029, "best_so_far": -0.0064347474835813046}
+{"call": 15429, "smiles": "c1ccc(-c2csc(N3CC[NH+](CC4CCCCC4)CC3)n2)cc1", "score": -1.1891541481018066, "best_so_far": -0.0064347474835813046}
+{"call": 15430, "smiles": "O=C(Cc1ccc2c(c1)OCCO2)NCC1CCCCC1", "score": -1.5312469005584717, "best_so_far": -0.0064347474835813046}
+{"call": 15431, "smiles": "C[C@@H]1C[NH+](CC2CCCCC2)CCN1Cc1ccc(F)cc1", "score": -1.2672555446624756, "best_so_far": -0.0064347474835813046}
+{"call": 15432, "smiles": "O=C1Cc2cc(C(=O)NCC3CCCCC3)ccc2N1", "score": -1.253777265548706, "best_so_far": -0.0064347474835813046}
+{"call": 15433, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.2270550727844238, "best_so_far": -0.0064347474835813046}
+{"call": 15434, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0197033882141113, "best_so_far": -0.0064347474835813046}
+{"call": 15435, "smiles": "CC1CCN(C(=O)CNC(=O)c2cccc(O)c2)CC1", "score": -1.4679288864135742, "best_so_far": -0.0064347474835813046}
+{"call": 15436, "smiles": "Cc1cccc(CC(O)CNC(=O)c2ccc(Cl)cc2)c1", "score": -1.5172853469848633, "best_so_far": -0.0064347474835813046}
+{"call": 15437, "smiles": "CCC(CC)C(=O)N1CCCC[C@@H]1C(=O)N1CCc2ccc(F)cc21", "score": -0.4998210370540619, "best_so_far": -0.0064347474835813046}
+{"call": 15438, "smiles": "CCC(CC)C(=O)N1CCCC(C(=O)N2CCc3ccc(F)cc32)C1", "score": -0.5300223231315613, "best_so_far": -0.0064347474835813046}
+{"call": 15439, "smiles": "CCCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3cc(C)ccc32)C1", "score": -0.9794272184371948, "best_so_far": -0.0064347474835813046}
+{"call": 15440, "smiles": "CN1CCN(C2CCC(C(=O)N3CCc4cc(Cl)ccc43)CC2)C1=O", "score": -0.36256158351898193, "best_so_far": -0.0064347474835813046}
+{"call": 15441, "smiles": "Cc1cnccc1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0121568441390991, "best_so_far": -0.0064347474835813046}
+{"call": 15442, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9414684772491455, "best_so_far": -0.0064347474835813046}
+{"call": 15443, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCC[NH+]3C)cc2)CC1", "score": -1.120486855506897, "best_so_far": -0.0064347474835813046}
+{"call": 15444, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cn1", "score": -1.1670596599578857, "best_so_far": -0.0064347474835813046}
+{"call": 15445, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8918695449829102, "best_so_far": -0.0064347474835813046}
+{"call": 15446, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9999269247055054, "best_so_far": -0.0064347474835813046}
+{"call": 15447, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.48155033588409424, "best_so_far": -0.0064347474835813046}
+{"call": 15448, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6918728351593018, "best_so_far": -0.0064347474835813046}
+{"call": 15449, "smiles": "CC(C)C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.0098947286605835, "best_so_far": -0.0064347474835813046}
+{"call": 15450, "smiles": "CC(C)C1CCN(C(=O)c2cccc(N3CCCCC3)n2)CC1", "score": -0.9371898770332336, "best_so_far": -0.0064347474835813046}
+{"call": 15451, "smiles": "CC([NH3+])C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.1297404766082764, "best_so_far": -0.0064347474835813046}
+{"call": 15452, "smiles": "CC(C)c1ccc(N2CCC(C(=O)N3CCCCC3)CC2)nn1", "score": -0.7872682809829712, "best_so_far": -0.0064347474835813046}
+{"call": 15453, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8995396494865417, "best_so_far": -0.0064347474835813046}
+{"call": 15454, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9941564798355103, "best_so_far": -0.0064347474835813046}
+{"call": 15455, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC([C@H]2CCCCO2)CC1", "score": -0.8186050653457642, "best_so_far": -0.0064347474835813046}
+{"call": 15456, "smiles": "O=C1CCC[C@@H](NC(=O)N2CCC(C3CCCCC3)CC2)C1", "score": -1.209912657737732, "best_so_far": -0.0064347474835813046}
+{"call": 15457, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3cccc(Br)c3)C2)o1", "score": -1.1217081546783447, "best_so_far": -0.0064347474835813046}
+{"call": 15458, "smiles": "C[C@@H]1COCCN1C(=O)N[C@@H]1CCCN(c2cccc(F)c2)C1", "score": -1.0686126947402954, "best_so_far": -0.0064347474835813046}
+{"call": 15459, "smiles": "O=C(N[C@H]1CC[C@@H](F)C1)c1ocnc1-c1cccc(Br)c1", "score": -0.9119784832000732, "best_so_far": -0.0064347474835813046}
+{"call": 15460, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.9866209626197815, "best_so_far": -0.0064347474835813046}
+{"call": 15461, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.1724259853363037, "best_so_far": -0.0064347474835813046}
+{"call": 15462, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0796372890472412, "best_so_far": -0.0064347474835813046}
+{"call": 15463, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.0061814785003662, "best_so_far": -0.0064347474835813046}
+{"call": 15464, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2Cl)C1)c1ccc(F)cc1", "score": -0.9755979180335999, "best_so_far": -0.0064347474835813046}
+{"call": 15465, "smiles": "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.1329917907714844, "best_so_far": -0.0064347474835813046}
+{"call": 15466, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1565245389938354, "best_so_far": -0.0064347474835813046}
+{"call": 15467, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1", "score": -1.0637552738189697, "best_so_far": -0.0064347474835813046}
+{"call": 15468, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0915672779083252, "best_so_far": -0.0064347474835813046}
+{"call": 15469, "smiles": "O=C(C1CCC(c2ccc(F)cc2F)CC1)N1CCc2cc(O)ccc21", "score": -0.4269285500049591, "best_so_far": -0.0064347474835813046}
+{"call": 15470, "smiles": "CN1CCN(C2CCN(C(=O)N3CCc4cc(Cl)ccc43)CC2)C1=O", "score": -0.3854396641254425, "best_so_far": -0.0064347474835813046}
+{"call": 15471, "smiles": "C[C@H]1CCN(C2CCN(C(=O)N3CCc4cc(Br)ccc43)CC2)C1=O", "score": -0.2838371992111206, "best_so_far": -0.0064347474835813046}
+{"call": 15472, "smiles": "C[C@H]1CCN(C2CCN(C(=O)N3CCc4cc(Cl)ccc43)CC2)C1=O", "score": -0.284098744392395, "best_so_far": -0.0064347474835813046}
+{"call": 15473, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.530031144618988, "best_so_far": -0.0064347474835813046}
+{"call": 15474, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7672836184501648, "best_so_far": -0.0064347474835813046}
+{"call": 15475, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8198748230934143, "best_so_far": -0.0064347474835813046}
+{"call": 15476, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4165242314338684, "best_so_far": -0.0064347474835813046}
+{"call": 15477, "smiles": "Cc1ccc2c(c1)N(C(=O)[C@@H]1CCCCN1C(=O)CCC(C)C)CC2", "score": -0.6425954699516296, "best_so_far": -0.0064347474835813046}
+{"call": 15478, "smiles": "CCC(CC)C(=O)N1CCCC[C@@H]1C(=O)N1CCc2ccc(F)cc21", "score": -0.5091257691383362, "best_so_far": -0.0064347474835813046}
+{"call": 15479, "smiles": "CCC(CC)C(=O)N1CCCC[C@@H]1C(=O)N1CCc2ccc(F)cc21", "score": -0.49448227882385254, "best_so_far": -0.0064347474835813046}
+{"call": 15480, "smiles": "CC[C@@H](C)CC(=O)N1CCCC[C@H]1C(=O)N1CCc2ccc(F)cc21", "score": -0.631401777267456, "best_so_far": -0.0064347474835813046}
+{"call": 15481, "smiles": "CC(C)CCC(=O)N1CCCC(C(=O)N2CCc3ccc(F)cc32)C1", "score": -0.6850746870040894, "best_so_far": -0.0064347474835813046}
+{"call": 15482, "smiles": "CC(C)CCC(=O)N1CCC[C@@H](C(=O)N2CCc3ccc(F)cc32)C1", "score": -0.6481047868728638, "best_so_far": -0.0064347474835813046}
+{"call": 15483, "smiles": "CC(C)CCC(=O)N1CCC[C@H](C(=O)N2CCc3ccc(F)cc32)C1", "score": -0.5655670762062073, "best_so_far": -0.0064347474835813046}
+{"call": 15484, "smiles": "CC(C)CCC(=O)N1CCC[C@H](C(=O)N2CCc3ccc(F)cc32)C1", "score": -0.5941383838653564, "best_so_far": -0.0064347474835813046}
+{"call": 15485, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5417608618736267, "best_so_far": -0.0064347474835813046}
+{"call": 15486, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3882097601890564, "best_so_far": -0.0064347474835813046}
+{"call": 15487, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4590233862400055, "best_so_far": -0.0064347474835813046}
+{"call": 15488, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8171977400779724, "best_so_far": -0.0064347474835813046}
+{"call": 15489, "smiles": "CC(C)C1CCN(c2ccc(C(=O)N3CCCCC3)nn2)CC1", "score": -0.7677010893821716, "best_so_far": -0.0064347474835813046}
+{"call": 15490, "smiles": "CC([NH3+])C1CCN(c2ccc(C(=O)N3CCCCC3)cc2)CC1", "score": -1.0165516138076782, "best_so_far": -0.0064347474835813046}
+{"call": 15491, "smiles": "CC(C)C1CCN(c2ccc(C(=O)N3CCCCC3)cc2)CC1", "score": -1.002009391784668, "best_so_far": -0.0064347474835813046}
+{"call": 15492, "smiles": "CC(C)c1ccc(N2CCC(C(=O)N3CCCCC3)CC2)cc1", "score": -1.016345739364624, "best_so_far": -0.0064347474835813046}
+{"call": 15493, "smiles": "O=C(Nc1ccc(Cl)cc1O)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8757034540176392, "best_so_far": -0.0064347474835813046}
+{"call": 15494, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.9615164995193481, "best_so_far": -0.0064347474835813046}
+{"call": 15495, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8874699473381042, "best_so_far": -0.0064347474835813046}
+{"call": 15496, "smiles": "Cc1ccc(Cl)c(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c1", "score": -0.8882343173027039, "best_so_far": -0.0064347474835813046}
+{"call": 15497, "smiles": "O=CN1CCN(c2ccc(F)cc2)CC1", "score": -1.6922394037246704, "best_so_far": -0.0064347474835813046}
+{"call": 15498, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -0.8979035019874573, "best_so_far": -0.0064347474835813046}
+{"call": 15499, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.88423752784729, "best_so_far": -0.0064347474835813046}
+{"call": 15500, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5224674940109253, "best_so_far": -0.0064347474835813046}
+{"call": 15501, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "score": -1.0691062211990356, "best_so_far": -0.0064347474835813046}
+{"call": 15502, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCC2CCCCC2)CC1", "score": -1.3068768978118896, "best_so_far": -0.0064347474835813046}
+{"call": 15503, "smiles": "O=C(NCc1ccccc1)Nc1ccc(Br)cc1", "score": -1.5749880075454712, "best_so_far": -0.0064347474835813046}
+{"call": 15504, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.290619134902954, "best_so_far": -0.0064347474835813046}
+{"call": 15505, "smiles": "Cc1noc(-c2ccc(C(=O)Nc3nnc(C)o3)cc2)n1", "score": -1.059861421585083, "best_so_far": -0.0064347474835813046}
+{"call": 15506, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2s1", "score": -0.8860501646995544, "best_so_far": -0.0064347474835813046}
+{"call": 15507, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1F", "score": -0.9805550575256348, "best_so_far": -0.0064347474835813046}
+{"call": 15508, "smiles": "O=C(Cc1ccc2c(c1)OCO2)Nc1ccc2c(c1)CCCCC2", "score": -1.0436097383499146, "best_so_far": -0.0064347474835813046}
+{"call": 15509, "smiles": "Nc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1Cl", "score": -1.1453295946121216, "best_so_far": -0.0064347474835813046}
+{"call": 15510, "smiles": "CSc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.046514868736267, "best_so_far": -0.0064347474835813046}
+{"call": 15511, "smiles": "CC(C)(O)CC(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.6353983879089355, "best_so_far": -0.0064347474835813046}
+{"call": 15512, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.101740837097168, "best_so_far": -0.0064347474835813046}
+{"call": 15513, "smiles": "Cc1cccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)c1", "score": -1.5496054887771606, "best_so_far": -0.0064347474835813046}
+{"call": 15514, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0887807607650757, "best_so_far": -0.0064347474835813046}
+{"call": 15515, "smiles": "O=C(Nc1ccn(-c2ccc(F)cc2)n1)c1cc(Br)no1", "score": -1.0510250329971313, "best_so_far": -0.0064347474835813046}
+{"call": 15516, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8313299417495728, "best_so_far": -0.0064347474835813046}
+{"call": 15517, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -0.9669502973556519, "best_so_far": -0.0064347474835813046}
+{"call": 15518, "smiles": "O=C(Nc1cc(F)ccc1F)C1CCN(c2ccccc2)CC1", "score": -0.9345216155052185, "best_so_far": -0.0064347474835813046}
+{"call": 15519, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.37109529972076416, "best_so_far": -0.0064347474835813046}
+{"call": 15520, "smiles": "C[C@@H]1CCN(c2cccc(NC(=O)c3ccccc3)c2)C1=O", "score": -1.1836330890655518, "best_so_far": -0.0064347474835813046}
+{"call": 15521, "smiles": "O=C(CCc1ccccc1)N1CCC(Cc2ccccc2)CC1", "score": -1.5182762145996094, "best_so_far": -0.0064347474835813046}
+{"call": 15522, "smiles": "O=C1CN(C(=O)NC2CC[NH+](C3CCCCC3)CC2)CCN1", "score": -1.2280611991882324, "best_so_far": -0.0064347474835813046}
+{"call": 15523, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1F)c1ccc(F)nc1", "score": -0.8134632110595703, "best_so_far": -0.0064347474835813046}
+{"call": 15524, "smiles": "CC(C)Oc1ccc(C(=O)NC2CCCC2)cc1", "score": -1.6854584217071533, "best_so_far": -0.0064347474835813046}
+{"call": 15525, "smiles": "COc1cccc(C(=O)N[C@@H]2CCC[C@H](CC[NH3+])C2)c1", "score": -1.5485488176345825, "best_so_far": -0.0064347474835813046}
+{"call": 15526, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9560615420341492, "best_so_far": -0.0064347474835813046}
+{"call": 15527, "smiles": "CCCCC(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1", "score": -1.5287303924560547, "best_so_far": -0.0064347474835813046}
+{"call": 15528, "smiles": "Cc1cc(N)ccc1NC(=O)Cc1ccc(C(C)C)cc1", "score": -1.1045937538146973, "best_so_far": -0.0064347474835813046}
+{"call": 15529, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@H]1C[C@@H]1C1CCOCC1", "score": -1.2986576557159424, "best_so_far": -0.0064347474835813046}
+{"call": 15530, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.1989870071411133, "best_so_far": -0.0064347474835813046}
+{"call": 15531, "smiles": "CCC1CCN(C(=O)C2CCN(c3ccc(N)cc3)CC2)CC1", "score": -0.9703913331031799, "best_so_far": -0.0064347474835813046}
+{"call": 15532, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.7187169790267944, "best_so_far": -0.0064347474835813046}
+{"call": 15533, "smiles": "O=C(c1ccc(Br)cc1F)N1CCC(Oc2ccccc2)CC1", "score": -0.9956352710723877, "best_so_far": -0.0064347474835813046}
+{"call": 15534, "smiles": "CC[C@@H](C)C(=O)N1CCC(C(=O)N2CCC(C[NH3+])CC2)CC1", "score": -0.9874335527420044, "best_so_far": -0.0064347474835813046}
+{"call": 15535, "smiles": "CN(C)C(=O)N1CCC(c2nc(-c3ccc(N)cc3)no2)CC1", "score": -0.8739548325538635, "best_so_far": -0.0064347474835813046}
+{"call": 15536, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "score": -1.1191457509994507, "best_so_far": -0.0064347474835813046}
+{"call": 15537, "smiles": "Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCC[C@@H]1F", "score": -0.4177115261554718, "best_so_far": -0.0064347474835813046}
+{"call": 15538, "smiles": "Cc1cccc(C(=O)N[C@@H]2CCN(C3CCCCC3)C2=O)c1", "score": -1.1135380268096924, "best_so_far": -0.0064347474835813046}
+{"call": 15539, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(F)c1", "score": -1.0314207077026367, "best_so_far": -0.0064347474835813046}
+{"call": 15540, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(N)c1", "score": -0.951050341129303, "best_so_far": -0.0064347474835813046}
+{"call": 15541, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0726349353790283, "best_so_far": -0.0064347474835813046}
+{"call": 15542, "smiles": "O=C1Cc2cc(C(=O)NC[C@H]3CCCCO3)ccc2N1", "score": -1.4572561979293823, "best_so_far": -0.0064347474835813046}
+{"call": 15543, "smiles": "Cc1cc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(N)nn1", "score": -0.767089307308197, "best_so_far": -0.0064347474835813046}
+{"call": 15544, "smiles": "CC(O)(CC(=O)NC[C@H]1CCCCO1)CC1CCOCC1", "score": -1.6484867334365845, "best_so_far": -0.0064347474835813046}
+{"call": 15545, "smiles": "O=C(NCc1ccc(Cl)cc1F)c1ccc2c(c1)CCN2", "score": -0.8059223294258118, "best_so_far": -0.0064347474835813046}
+{"call": 15546, "smiles": "C[NH+]1CCC[C@@H](C(=O)Nc2cc(N3CCOCC3)ccc2Cl)C1", "score": -0.9863141775131226, "best_so_far": -0.0064347474835813046}
+{"call": 15547, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.119381070137024, "best_so_far": -0.0064347474835813046}
+{"call": 15548, "smiles": "Cc1ccc(Cl)c(N2CCC(NC(=O)c3ccccc3)CC2)c1", "score": -0.9807326197624207, "best_so_far": -0.0064347474835813046}
+{"call": 15549, "smiles": "CCOc1ccc(NC(=O)c2cc(Br)on2)cc1", "score": -1.5533441305160522, "best_so_far": -0.0064347474835813046}
+{"call": 15550, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)cn1", "score": -0.8248388171195984, "best_so_far": -0.0064347474835813046}
+{"call": 15551, "smiles": "O=C(NCc1ccc(O)cc1)c1c[nH]c2ccc(F)cc12", "score": -1.0956758260726929, "best_so_far": -0.0064347474835813046}
+{"call": 15552, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(C)cc3[nH]2)cc1", "score": -1.0099807977676392, "best_so_far": -0.0064347474835813046}
+{"call": 15553, "smiles": "C[C@H]1CC[C@@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)C1", "score": -0.9815242290496826, "best_so_far": -0.0064347474835813046}
+{"call": 15554, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2424426078796387, "best_so_far": -0.0064347474835813046}
+{"call": 15555, "smiles": "Cc1ccc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)s1", "score": -1.0199280977249146, "best_so_far": -0.0064347474835813046}
+{"call": 15556, "smiles": "Cn1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)cn1", "score": -0.9723054766654968, "best_so_far": -0.0064347474835813046}
+{"call": 15557, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccc(N)cc3)cc2)CC1", "score": -1.151995062828064, "best_so_far": -0.0064347474835813046}
+{"call": 15558, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.218806266784668, "best_so_far": -0.0064347474835813046}
+{"call": 15559, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(I)cc3)n2)no1", "score": -1.0982288122177124, "best_so_far": -0.0064347474835813046}
+{"call": 15560, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)ns1", "score": -0.9236778020858765, "best_so_far": -0.0064347474835813046}
+{"call": 15561, "smiles": "O=C1Cc2cc(C(=O)OCc3ccccc3)ccc2N1", "score": -1.5309818983078003, "best_so_far": -0.0064347474835813046}
+{"call": 15562, "smiles": "O=C(NCc1ccccc1)N1CC[NH+](CCCF)CC1", "score": -1.6469833850860596, "best_so_far": -0.0064347474835813046}
+{"call": 15563, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3)C2=O)cc1", "score": -1.1470407247543335, "best_so_far": -0.0064347474835813046}
+{"call": 15564, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1F", "score": -1.3350906372070312, "best_so_far": -0.0064347474835813046}
+{"call": 15565, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.1549837589263916, "best_so_far": -0.0064347474835813046}
+{"call": 15566, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)[C@@H]1CCCC[C@@H]1O", "score": -1.1370941400527954, "best_so_far": -0.0064347474835813046}
+{"call": 15567, "smiles": "Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H]1CCCC[C@H]1F", "score": -0.42684733867645264, "best_so_far": -0.0064347474835813046}
+{"call": 15568, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCCCC1", "score": -0.9702484011650085, "best_so_far": -0.0064347474835813046}
+{"call": 15569, "smiles": "CN1C(=O)CC[C@H]1C(=O)N[C@H]1CCCC[C@H]1c1ccccc1", "score": -1.0971190929412842, "best_so_far": -0.0064347474835813046}
+{"call": 15570, "smiles": "Cc1ncc(Cl)cc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.7600468993186951, "best_so_far": -0.0064347474835813046}
+{"call": 15571, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(C)n1", "score": -0.8654372692108154, "best_so_far": -0.0064347474835813046}
+{"call": 15572, "smiles": "Nc1cc(F)ccc1C(=O)N[C@H]1CCCC[C@H]1c1ccccc1", "score": -0.9132275581359863, "best_so_far": -0.0064347474835813046}
+{"call": 15573, "smiles": "C[C@@H](Oc1ccc(F)cc1Cl)C(=O)Nc1cccc(F)c1", "score": -1.1172155141830444, "best_so_far": -0.0064347474835813046}
+{"call": 15574, "smiles": "Cc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)c(N)c1", "score": -0.8880050778388977, "best_so_far": -0.0064347474835813046}
+{"call": 15575, "smiles": "Cc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)nc1", "score": -0.9064933657646179, "best_so_far": -0.0064347474835813046}
+{"call": 15576, "smiles": "Cc1ccc(NC(=O)COc2ccc(C)cc2Cl)c(Cl)c1", "score": -0.9381752610206604, "best_so_far": -0.0064347474835813046}
+{"call": 15577, "smiles": "Cc1ccc(NC(=O)Nc2nc3ccc(F)cc3s2)cc1", "score": -0.9218909740447998, "best_so_far": -0.0064347474835813046}
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+{"call": 15581, "smiles": "Cc1nc(C2CCN(C(=O)c3ccccc3S(N)(=O)=O)CC2)no1", "score": -0.9212998747825623, "best_so_far": -0.0064347474835813046}
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+{"call": 15597, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N[C@@H]1CCCC[C@H]1[NH3+]", "score": -0.603050708770752, "best_so_far": -0.0064347474835813046}
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+{"call": 15610, "smiles": "Cc1cc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(O)cn1", "score": -0.9904612898826599, "best_so_far": -0.0064347474835813046}
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+{"call": 15613, "smiles": "Cc1ncc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -0.8771278262138367, "best_so_far": -0.0064347474835813046}
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+{"call": 15664, "smiles": "C1CCCC1", "score": -2.2315585613250732, "best_so_far": -0.0064347474835813046}
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+{"call": 15786, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.932941198348999, "best_so_far": -0.0064347474835813046}
+{"call": 15787, "smiles": "C[C@@H]1CCCC[NH+]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9088588356971741, "best_so_far": -0.0064347474835813046}
+{"call": 15788, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1604678630828857, "best_so_far": -0.0064347474835813046}
+{"call": 15789, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0692824125289917, "best_so_far": -0.0064347474835813046}
+{"call": 15790, "smiles": "CCOc1ccc(N2CCN(c3nc4ccccc4s3)CC2)cc1", "score": -0.971408486366272, "best_so_far": -0.0064347474835813046}
+{"call": 15791, "smiles": "N#Cc1cccc(NC(=O)Cc2ccc(C(=O)O)cc2)c1", "score": -1.565604329109192, "best_so_far": -0.0064347474835813046}
+{"call": 15792, "smiles": "O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1", "score": -1.5064884424209595, "best_so_far": -0.0064347474835813046}
+{"call": 15793, "smiles": "CCO[C@H](C)CC(=O)NCCc1ccc(Br)cc1", "score": -1.6231335401535034, "best_so_far": -0.0064347474835813046}
+{"call": 15794, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0830581188201904, "best_so_far": -0.0064347474835813046}
+{"call": 15795, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.0001540184020996, "best_so_far": -0.0064347474835813046}
+{"call": 15796, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.070661187171936, "best_so_far": -0.0064347474835813046}
+{"call": 15797, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1515494585037231, "best_so_far": -0.0064347474835813046}
+{"call": 15798, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9390877485275269, "best_so_far": -0.0064347474835813046}
+{"call": 15799, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.9017072916030884, "best_so_far": -0.0064347474835813046}
+{"call": 15800, "smiles": "Cc1ccc(C(=O)N2CCc3cnc(-c4ccc(F)cc4)nc3C2)cc1", "score": -0.4633868336677551, "best_so_far": -0.0064347474835813046}
+{"call": 15801, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.212496280670166, "best_so_far": -0.0064347474835813046}
+{"call": 15802, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2911350727081299, "best_so_far": -0.0064347474835813046}
+{"call": 15803, "smiles": "C[C@@H]1C[NH+](C)CC[C@@H]1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.118442416191101, "best_so_far": -0.0064347474835813046}
+{"call": 15804, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2389349937438965, "best_so_far": -0.0064347474835813046}
+{"call": 15805, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.3590470552444458, "best_so_far": -0.0064347474835813046}
+{"call": 15806, "smiles": "Cc1cc(NC(=O)c2ccc(Br)cc2)n(C2CCCC2)n1", "score": -0.929064929485321, "best_so_far": -0.0064347474835813046}
+{"call": 15807, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(Br)cc1)c1ccccc1F", "score": -0.9137105941772461, "best_so_far": -0.0064347474835813046}
+{"call": 15808, "smiles": "O=C(N[C@H]1CCCOC1)N1CCC(c2ccc(F)cc2F)CC1", "score": -1.0118169784545898, "best_so_far": -0.0064347474835813046}
+{"call": 15809, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8530693650245667, "best_so_far": -0.0064347474835813046}
+{"call": 15810, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.9416679739952087, "best_so_far": -0.0064347474835813046}
+{"call": 15811, "smiles": "O=C(C1CCSc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.5896930694580078, "best_so_far": -0.0064347474835813046}
+{"call": 15812, "smiles": "OC(CN1CCN(Cc2ccc(F)cc2)CC1)=Nc1ccc(F)cc1Cl", "score": -0.8095417022705078, "best_so_far": -0.0064347474835813046}
+{"call": 15813, "smiles": "O=C(O)CN1CCC(CN2CCN(c3ccccc3)CC2)CC1", "score": -1.4756934642791748, "best_so_far": -0.0064347474835813046}
+{"call": 15814, "smiles": "O=C(c1ccc(O)cc1)N1CCC(C(O)c2ccccc2)CC1", "score": -1.2346246242523193, "best_so_far": -0.0064347474835813046}
+{"call": 15815, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4480198323726654, "best_so_far": -0.0064347474835813046}
+{"call": 15816, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC(c2ccccc2)CC1", "score": -0.8201162219047546, "best_so_far": -0.0064347474835813046}
+{"call": 15817, "smiles": "[NH3+]CC1CCN(C(=O)C2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0171061754226685, "best_so_far": -0.0064347474835813046}
+{"call": 15818, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1095106601715088, "best_so_far": -0.0064347474835813046}
+{"call": 15819, "smiles": "C[C@H]1C[C@H]1C(=O)N1CCC(c2noc(-c3ccccc3)n2)CC1", "score": -0.8815242052078247, "best_so_far": -0.0064347474835813046}
+{"call": 15820, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(C)c1", "score": -1.1487247943878174, "best_so_far": -0.0064347474835813046}
+{"call": 15821, "smiles": "Cc1ccc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6384726166725159, "best_so_far": -0.0064347474835813046}
+{"call": 15822, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)C[C@@H]2C)ccc1F", "score": -0.5025084018707275, "best_so_far": -0.0064347474835813046}
+{"call": 15823, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.390952467918396, "best_so_far": -0.0064347474835813046}
+{"call": 15824, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCOC[C@H]2c2ccc(F)cc2)c1", "score": -0.9701058864593506, "best_so_far": -0.0064347474835813046}
+{"call": 15825, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)cc2)[C@H](c2ccc(F)cc2)C[NH+]1C", "score": -0.6034919619560242, "best_so_far": -0.0064347474835813046}
+{"call": 15826, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9235641956329346, "best_so_far": -0.0064347474835813046}
+{"call": 15827, "smiles": "O=C(Cc1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.4073655605316162, "best_so_far": -0.0064347474835813046}
+{"call": 15828, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0305978059768677, "best_so_far": -0.0064347474835813046}
+{"call": 15829, "smiles": "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8658389449119568, "best_so_far": -0.0064347474835813046}
+{"call": 15830, "smiles": "Cc1ccc(Cl)c(N=C(O)CN2CCN(Cc3ccc(F)cc3)CC2)c1", "score": -0.8596034049987793, "best_so_far": -0.0064347474835813046}
+{"call": 15831, "smiles": "OC(CN1CCN(Cc2ccc(F)cc2)CC1)=Nc1ccc(F)cc1Cl", "score": -0.7851059436798096, "best_so_far": -0.0064347474835813046}
+{"call": 15832, "smiles": "OC(CN1CCN(Cc2cc(Cl)ccc2F)CC1)=Nc1ccc(Cl)cc1", "score": -0.7225503921508789, "best_so_far": -0.0064347474835813046}
+{"call": 15833, "smiles": "OC(CN1CCN(Cc2ccc(F)cc2)CC1)=Nc1ccc(F)cc1Cl", "score": -0.8064217567443848, "best_so_far": -0.0064347474835813046}
+{"call": 15834, "smiles": "O=C(Nc1ccc(Cl)cn1)N1CCC[C@H](c2ccccc2F)C1", "score": -0.8010104298591614, "best_so_far": -0.0064347474835813046}
+{"call": 15835, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(C)c1", "score": -1.0991734266281128, "best_so_far": -0.0064347474835813046}
+{"call": 15836, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC([NH+]2CCOCC2)CC1", "score": -0.9849566221237183, "best_so_far": -0.0064347474835813046}
+{"call": 15837, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@H](c2ccccc2)C1", "score": -0.8828185796737671, "best_so_far": -0.0064347474835813046}
+{"call": 15838, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7286255359649658, "best_so_far": -0.0064347474835813046}
+{"call": 15839, "smiles": "Cc1ccccc1N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9631576538085938, "best_so_far": -0.0064347474835813046}
+{"call": 15840, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2Cl)CC1", "score": -0.9055109024047852, "best_so_far": -0.0064347474835813046}
+{"call": 15841, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1", "score": -0.9883491396903992, "best_so_far": -0.0064347474835813046}
+{"call": 15842, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0831518173217773, "best_so_far": -0.0064347474835813046}
+{"call": 15843, "smiles": "O=C(c1ccc(F)c(F)c1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3556271493434906, "best_so_far": -0.0064347474835813046}
+{"call": 15844, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9573571681976318, "best_so_far": -0.0064347474835813046}
+{"call": 15845, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(O)cc2)CC1", "score": -1.0962344408035278, "best_so_far": -0.0064347474835813046}
+{"call": 15846, "smiles": "[NH3+][C@@H]1CCCC[C@H]1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0014547109603882, "best_so_far": -0.0064347474835813046}
+{"call": 15847, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.1089003086090088, "best_so_far": -0.0064347474835813046}
+{"call": 15848, "smiles": "O=C(Nc1ccccc1Br)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9518315196037292, "best_so_far": -0.0064347474835813046}
+{"call": 15849, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.961235761642456, "best_so_far": -0.0064347474835813046}
+{"call": 15850, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2001140117645264, "best_so_far": -0.0064347474835813046}
+{"call": 15851, "smiles": "O=C(c1cc(F)c(Cl)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.35823604464530945, "best_so_far": -0.0064347474835813046}
+{"call": 15852, "smiles": "Cc1cc(O)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(Cl)c1", "score": -0.5211241245269775, "best_so_far": -0.0064347474835813046}
+{"call": 15853, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.426525741815567, "best_so_far": -0.0064347474835813046}
+{"call": 15854, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)[C@H](c2ccc(Cl)cc2)CO1", "score": -0.5213874578475952, "best_so_far": -0.0064347474835813046}
+{"call": 15855, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)[C@H](c2ccc(Cl)cc2)CO1", "score": -0.5900486707687378, "best_so_far": -0.0064347474835813046}
+{"call": 15856, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)[C@@H](C)C2)ccc1F", "score": -0.50446617603302, "best_so_far": -0.0064347474835813046}
+{"call": 15857, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(Cl)cc1", "score": -0.5094127058982849, "best_so_far": -0.0064347474835813046}
+{"call": 15858, "smiles": "CC1(C)CCN(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(F)cc2)C1", "score": -0.6504983901977539, "best_so_far": -0.0064347474835813046}
+{"call": 15859, "smiles": "CC1(C)CCN(C(=O)c2ccc(F)cc2)[C@H](c2ccc(F)cc2)C1", "score": -0.7380875945091248, "best_so_far": -0.0064347474835813046}
+{"call": 15860, "smiles": "CC1(C)CCN(C(=O)c2ccc(O)cc2)[C@@H](c2ccc(F)cc2)C1", "score": -0.9796737432479858, "best_so_far": -0.0064347474835813046}
+{"call": 15861, "smiles": "CC1CN(C(=O)c2ccc(F)cc2)C(c2ccc(F)cc2)CN1C", "score": -0.6958502531051636, "best_so_far": -0.0064347474835813046}
+{"call": 15862, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.5304706692695618, "best_so_far": -0.0064347474835813046}
+{"call": 15863, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.43345746397972107, "best_so_far": -0.0064347474835813046}
+{"call": 15864, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4299595355987549, "best_so_far": -0.0064347474835813046}
+{"call": 15865, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)cnc2c1", "score": -0.4735879600048065, "best_so_far": -0.0064347474835813046}
+{"call": 15866, "smiles": "OC(CN1CCN(Cc2ccc(F)cc2F)CC1)=Nc1ccc(F)cc1", "score": -0.7557629942893982, "best_so_far": -0.0064347474835813046}
+{"call": 15867, "smiles": "Cc1ccc(C)c(CN2CCN(CC(O)=Nc3ccc(Cl)cc3)CC2)c1", "score": -0.8420385122299194, "best_so_far": -0.0064347474835813046}
+{"call": 15868, "smiles": "OC(CN1CCN(Cc2ccc(F)cc2Cl)CC1)=Nc1ccc(F)cc1", "score": -0.6885586977005005, "best_so_far": -0.0064347474835813046}
+{"call": 15869, "smiles": "Cc1ccc(N=C(O)CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1", "score": -0.7815837264060974, "best_so_far": -0.0064347474835813046}
+{"call": 15870, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.2123759984970093, "best_so_far": -0.0064347474835813046}
+{"call": 15871, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(I)cc2)CC1", "score": -1.0450321435928345, "best_so_far": -0.0064347474835813046}
+{"call": 15872, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0536258220672607, "best_so_far": -0.0064347474835813046}
+{"call": 15873, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9492504000663757, "best_so_far": -0.0064347474835813046}
+{"call": 15874, "smiles": "OC(CN1CCN(Cc2ccc(F)cc2)CC1)=Nc1ccc(F)cc1Cl", "score": -0.7066751718521118, "best_so_far": -0.0064347474835813046}
+{"call": 15875, "smiles": "OC(CN1CCN(Cc2ccc(F)cc2)CC1)=Nc1ccc(F)cc1F", "score": -0.7729673385620117, "best_so_far": -0.0064347474835813046}
+{"call": 15876, "smiles": "OC(CN1CCN(Cc2ccc(F)cc2)CC1)=Nc1ccc(F)cc1F", "score": -0.780002236366272, "best_so_far": -0.0064347474835813046}
+{"call": 15877, "smiles": "OC(CN1CCN(Cc2ccc(F)cc2)CC1)=Nc1ccc(F)cc1Cl", "score": -0.7014971971511841, "best_so_far": -0.0064347474835813046}
+{"call": 15878, "smiles": "Cc1cccc(NC(=O)N2CCC[C@H](c3ccccc3F)C2)c1", "score": -1.0456199645996094, "best_so_far": -0.0064347474835813046}
+{"call": 15879, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCC[C@H](c2ccccc2Cl)C1", "score": -0.7092202305793762, "best_so_far": -0.0064347474835813046}
+{"call": 15880, "smiles": "Nc1ccccc1[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1", "score": -0.9932457804679871, "best_so_far": -0.0064347474835813046}
+{"call": 15881, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[C@@H](c2ccccc2F)C1", "score": -0.9723607897758484, "best_so_far": -0.0064347474835813046}
+{"call": 15882, "smiles": "O=C(Nc1ccc(-c2ccccc2F)cc1)c1ccc(Cl)cc1", "score": -1.0843267440795898, "best_so_far": -0.0064347474835813046}
+{"call": 15883, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccc(F)cc1)N1CC[C@@H](O)C1", "score": -1.1445448398590088, "best_so_far": -0.0064347474835813046}
+{"call": 15884, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1I", "score": -0.9587860703468323, "best_so_far": -0.0064347474835813046}
+{"call": 15885, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)C1CCOCC1", "score": -0.959499180316925, "best_so_far": -0.0064347474835813046}
+{"call": 15886, "smiles": "C[NH+]1CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1", "score": -1.4238694906234741, "best_so_far": -0.0064347474835813046}
+{"call": 15887, "smiles": "O=C(Cc1ccc(O)cc1)NCc1ccn2cnnc2c1", "score": -1.3158591985702515, "best_so_far": -0.0064347474835813046}
+{"call": 15888, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Br)c1", "score": -1.009250283241272, "best_so_far": -0.0064347474835813046}
+{"call": 15889, "smiles": "O=C(Cc1ccc(O)cc1)OCc1nc2ccccc2s1", "score": -1.2625088691711426, "best_so_far": -0.0064347474835813046}
+{"call": 15890, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(N3CCCCC3)cc2)c1", "score": -1.0226515531539917, "best_so_far": -0.0064347474835813046}
+{"call": 15891, "smiles": "Fc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1Cl", "score": -1.2436596155166626, "best_so_far": -0.0064347474835813046}
+{"call": 15892, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.1594527959823608, "best_so_far": -0.0064347474835813046}
+{"call": 15893, "smiles": "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(F)c1", "score": -0.8263407349586487, "best_so_far": -0.0064347474835813046}
+{"call": 15894, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1930104494094849, "best_so_far": -0.0064347474835813046}
+{"call": 15895, "smiles": "Cc1ccc(CNC(=O)c2ccc3cnn(C)c3c2)cc1", "score": -1.0756525993347168, "best_so_far": -0.0064347474835813046}
+{"call": 15896, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9655210971832275, "best_so_far": -0.0064347474835813046}
+{"call": 15897, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC[C@H](Oc2ccccc2)C1", "score": -1.1338229179382324, "best_so_far": -0.0064347474835813046}
+{"call": 15898, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(O)cc2)CC1", "score": -1.1480722427368164, "best_so_far": -0.0064347474835813046}
+{"call": 15899, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.1687812805175781, "best_so_far": -0.0064347474835813046}
+{"call": 15900, "smiles": "O=C(CC(F)(F)F)Nc1ccc(OC2CCCCC2)cc1", "score": -1.4750041961669922, "best_so_far": -0.0064347474835813046}
+{"call": 15901, "smiles": "C[C@@H](CC(=O)NCc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.184661626815796, "best_so_far": -0.0064347474835813046}
+{"call": 15902, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccccc3)C[C@@H]2C)cc1", "score": -1.4625084400177002, "best_so_far": -0.0064347474835813046}
+{"call": 15903, "smiles": "Cc1ccc(S(=O)(=O)CC(=O)NCc2ccc(F)cc2)cc1", "score": -1.4655853509902954, "best_so_far": -0.0064347474835813046}
+{"call": 15904, "smiles": "c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCC[C@@H](C2CCOCC2)C1", "score": -1.0267019271850586, "best_so_far": -0.0064347474835813046}
+{"call": 15905, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0874534845352173, "best_so_far": -0.0064347474835813046}
+{"call": 15906, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(O)cc1Cl", "score": -0.9629262089729309, "best_so_far": -0.0064347474835813046}
+{"call": 15907, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1812260150909424, "best_so_far": -0.0064347474835813046}
+{"call": 15908, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCC(F)CC1", "score": -1.0518416166305542, "best_so_far": -0.0064347474835813046}
+{"call": 15909, "smiles": "C[C@H]1C[C@H](C)CN(C(=O)Nc2ccc(C(N)=O)cc2)C1", "score": -1.1885716915130615, "best_so_far": -0.0064347474835813046}
+{"call": 15910, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.897127628326416, "best_so_far": -0.0064347474835813046}
+{"call": 15911, "smiles": "O=C(C[C@@H](O)c1ccccc1)Nc1ccc(-c2nn[n-]n2)cc1", "score": -1.2222708463668823, "best_so_far": -0.0064347474835813046}
+{"call": 15912, "smiles": "CCN1CCN(C(=O)[C@H]2CCCN(C(=O)C(C)(C)C)C2)CC1", "score": -0.9602189660072327, "best_so_far": -0.0064347474835813046}
+{"call": 15913, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CCN(c2ccccc2)CC1", "score": -0.9041673541069031, "best_so_far": -0.0064347474835813046}
+{"call": 15914, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(I)cc1", "score": -1.2446664571762085, "best_so_far": -0.0064347474835813046}
+{"call": 15915, "smiles": "Cc1nnc(NC(=O)c2csc(-c3ccc(F)cc3)n2)s1", "score": -0.6180689334869385, "best_so_far": -0.0064347474835813046}
+{"call": 15916, "smiles": "Cc1csc(C(=O)Nc2nc(-c3ccc(O)cc3)cs2)c1", "score": -0.9955451488494873, "best_so_far": -0.0064347474835813046}
+{"call": 15917, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "score": -1.1509560346603394, "best_so_far": -0.0064347474835813046}
+{"call": 15918, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.2334765195846558, "best_so_far": -0.0064347474835813046}
+{"call": 15919, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9068728089332581, "best_so_far": -0.0064347474835813046}
+{"call": 15920, "smiles": "C[C@@H]1CN(Cc2ccc(Cl)cc2)CC[NH+]1Cc1ccccc1", "score": -1.3051443099975586, "best_so_far": -0.0064347474835813046}
+{"call": 15921, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.8960676193237305, "best_so_far": -0.0064347474835813046}
+{"call": 15922, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.212523341178894, "best_so_far": -0.0064347474835813046}
+{"call": 15923, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@H](c2ccccc2)C1", "score": -1.0360361337661743, "best_so_far": -0.0064347474835813046}
+{"call": 15924, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC2CCN(c3ccccc3)CC2)CC1", "score": -1.417178750038147, "best_so_far": -0.0064347474835813046}
+{"call": 15925, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.9623645544052124, "best_so_far": -0.0064347474835813046}
+{"call": 15926, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.0074392557144165, "best_so_far": -0.0064347474835813046}
+{"call": 15927, "smiles": "COC(=O)c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.6140265464782715, "best_so_far": -0.0064347474835813046}
+{"call": 15928, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cn3)ccc2[nH]1", "score": -0.8543867468833923, "best_so_far": -0.0064347474835813046}
+{"call": 15929, "smiles": "CC(C)(C)C(=O)c1ccc(NC(=O)C2CCCC2)cc1", "score": -1.380623459815979, "best_so_far": -0.0064347474835813046}
+{"call": 15930, "smiles": "Cc1ccc(Br)cc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -0.9710751175880432, "best_so_far": -0.0064347474835813046}
+{"call": 15931, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(Cl)c1", "score": -0.9573230147361755, "best_so_far": -0.0064347474835813046}
+{"call": 15932, "smiles": "O=C(NC1CC(F)(F)C1)N1CC[NH+](C2CCCCC2)CC1", "score": -1.0835083723068237, "best_so_far": -0.0064347474835813046}
+{"call": 15933, "smiles": "CC(C)(CNC(=O)N1CCc2ccccc2C1)c1ccccc1", "score": -1.2016329765319824, "best_so_far": -0.0064347474835813046}
+{"call": 15934, "smiles": "CC1(C)Cc2cc(C(=O)N3CCC([NH+]4CCCC4)CC3)ccc2O1", "score": -0.9848191142082214, "best_so_far": -0.0064347474835813046}
+{"call": 15935, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8662845492362976, "best_so_far": -0.0064347474835813046}
+{"call": 15936, "smiles": "O=C(CC1CCCCC1)N1CCN(C(=O)c2cscn2)CC1", "score": -1.2843477725982666, "best_so_far": -0.0064347474835813046}
+{"call": 15937, "smiles": "O=C(c1ccc(I)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -0.7700714468955994, "best_so_far": -0.0064347474835813046}
+{"call": 15938, "smiles": "Nc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.9350261092185974, "best_so_far": -0.0064347474835813046}
+{"call": 15939, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2F)C1", "score": -0.9321766495704651, "best_so_far": -0.0064347474835813046}
+{"call": 15940, "smiles": "O=C(Nc1ccccc1Cl)[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8461713790893555, "best_so_far": -0.0064347474835813046}
+{"call": 15941, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)c(C)n1", "score": -0.889785885810852, "best_so_far": -0.0064347474835813046}
+{"call": 15942, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -0.9235733151435852, "best_so_far": -0.0064347474835813046}
+{"call": 15943, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)[nH]n2)n1", "score": -1.1005432605743408, "best_so_far": -0.0064347474835813046}
+{"call": 15944, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3ccccc3)C2=O)cc1", "score": -1.2167561054229736, "best_so_far": -0.0064347474835813046}
+{"call": 15945, "smiles": "Cc1ccc(CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1", "score": -1.4785676002502441, "best_so_far": -0.0064347474835813046}
+{"call": 15946, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8950991630554199, "best_so_far": -0.0064347474835813046}
+{"call": 15947, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -0.9391337037086487, "best_so_far": -0.0064347474835813046}
+{"call": 15948, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2O)cc1", "score": -1.249017357826233, "best_so_far": -0.0064347474835813046}
+{"call": 15949, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Br)cc3)on2)no1", "score": -1.1994645595550537, "best_so_far": -0.0064347474835813046}
+{"call": 15950, "smiles": "c1ccc(N2CCN(Cc3nc(C4CCCCC4)no3)CC2)cc1", "score": -1.1566548347473145, "best_so_far": -0.0064347474835813046}
+{"call": 15951, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c(F)c1", "score": -0.9989379048347473, "best_so_far": -0.0064347474835813046}
+{"call": 15952, "smiles": "O=C(CC1CCCCC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.22407066822052, "best_so_far": -0.0064347474835813046}
+{"call": 15953, "smiles": "O=C(c1ccc(O)cc1F)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.0598900318145752, "best_so_far": -0.0064347474835813046}
+{"call": 15954, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2c2ccccc2)c(F)c1", "score": -1.0045353174209595, "best_so_far": -0.0064347474835813046}
+{"call": 15955, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.929981529712677, "best_so_far": -0.0064347474835813046}
+{"call": 15956, "smiles": "Nc1cccnc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9255549311637878, "best_so_far": -0.0064347474835813046}
+{"call": 15957, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.9449871778488159, "best_so_far": -0.0064347474835813046}
+{"call": 15958, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cn1", "score": -1.5430344343185425, "best_so_far": -0.0064347474835813046}
+{"call": 15959, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2[nH]1", "score": -0.9394565224647522, "best_so_far": -0.0064347474835813046}
+{"call": 15960, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(I)cc2[nH]1", "score": -1.0221850872039795, "best_so_far": -0.0064347474835813046}
+{"call": 15961, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(C)sc3c2)c1", "score": -0.9331191778182983, "best_so_far": -0.0064347474835813046}
+{"call": 15962, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(C2CCCCC2)CC1", "score": -0.6528735756874084, "best_so_far": -0.0064347474835813046}
+{"call": 15963, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -0.8494254350662231, "best_so_far": -0.0064347474835813046}
+{"call": 15964, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8627017736434937, "best_so_far": -0.0064347474835813046}
+{"call": 15965, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.8040053844451904, "best_so_far": -0.0064347474835813046}
+{"call": 15966, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2F)nc1", "score": -0.8809740543365479, "best_so_far": -0.0064347474835813046}
+{"call": 15967, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)c(C)n1", "score": -0.9003814458847046, "best_so_far": -0.0064347474835813046}
+{"call": 15968, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)c(C)n1", "score": -0.906930148601532, "best_so_far": -0.0064347474835813046}
+{"call": 15969, "smiles": "Cc1nccnc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.7458442449569702, "best_so_far": -0.0064347474835813046}
+{"call": 15970, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(I)cc1", "score": -1.0112133026123047, "best_so_far": -0.0064347474835813046}
+{"call": 15971, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.2452510595321655, "best_so_far": -0.0064347474835813046}
+{"call": 15972, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9038246870040894, "best_so_far": -0.0064347474835813046}
+{"call": 15973, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)on1", "score": -1.0581159591674805, "best_so_far": -0.0064347474835813046}
+{"call": 15974, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)o1", "score": -1.301969051361084, "best_so_far": -0.0064347474835813046}
+{"call": 15975, "smiles": "Cc1ccoc1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.1056389808654785, "best_so_far": -0.0064347474835813046}
+{"call": 15976, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.141920804977417, "best_so_far": -0.0064347474835813046}
+{"call": 15977, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(I)cc1", "score": -1.172558069229126, "best_so_far": -0.0064347474835813046}
+{"call": 15978, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8692248463630676, "best_so_far": -0.0064347474835813046}
+{"call": 15979, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8620473742485046, "best_so_far": -0.0064347474835813046}
+{"call": 15980, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2Br)CC1", "score": -0.7792670130729675, "best_so_far": -0.0064347474835813046}
+{"call": 15981, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(C2CCCCC2)CC1", "score": -0.7986530661582947, "best_so_far": -0.0064347474835813046}
+{"call": 15982, "smiles": "Cc1ccncc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.888687252998352, "best_so_far": -0.0064347474835813046}
+{"call": 15983, "smiles": "Cc1ncncc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.6962182521820068, "best_so_far": -0.0064347474835813046}
+{"call": 15984, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.924751877784729, "best_so_far": -0.0064347474835813046}
+{"call": 15985, "smiles": "Cc1ncncc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8707739114761353, "best_so_far": -0.0064347474835813046}
+{"call": 15986, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.9359899163246155, "best_so_far": -0.0064347474835813046}
+{"call": 15987, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -0.9489201903343201, "best_so_far": -0.0064347474835813046}
+{"call": 15988, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)NC2CCCCC2)CC1", "score": -1.039162516593933, "best_so_far": -0.0064347474835813046}
+{"call": 15989, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8716157674789429, "best_so_far": -0.0064347474835813046}
+{"call": 15990, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.9223277568817139, "best_so_far": -0.0064347474835813046}
+{"call": 15991, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2O)CC1", "score": -1.002956748008728, "best_so_far": -0.0064347474835813046}
+{"call": 15992, "smiles": "Nc1cc(F)ccc1NC(=O)N1CCN(C2CCCCC2)CC1", "score": -0.8166972398757935, "best_so_far": -0.0064347474835813046}
+{"call": 15993, "smiles": "O=C(c1ccc(O)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -0.9656460285186768, "best_so_far": -0.0064347474835813046}
+{"call": 15994, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(CC2CCCCC2)CC1", "score": -0.9942932724952698, "best_so_far": -0.0064347474835813046}
+{"call": 15995, "smiles": "O=C(c1ccc(Br)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -0.8737055659294128, "best_so_far": -0.0064347474835813046}
+{"call": 15996, "smiles": "Cc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)c(Cl)c1", "score": -0.8756273984909058, "best_so_far": -0.0064347474835813046}
+{"call": 15997, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(C2CCCCC2)CC1", "score": -1.0008333921432495, "best_so_far": -0.0064347474835813046}
+{"call": 15998, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1F)c1ccc(Cl)cn1", "score": -0.7166709899902344, "best_so_far": -0.0064347474835813046}
+{"call": 15999, "smiles": "Cc1nn(C)cc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1Cl", "score": -0.6918495893478394, "best_so_far": -0.0064347474835813046}
+{"call": 16000, "smiles": "Cc1noc(C)c1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1Cl", "score": -0.6313866972923279, "best_so_far": -0.0064347474835813046}
+{"call": 16001, "smiles": "Cc1nn(C)cc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1F", "score": -0.6513025760650635, "best_so_far": -0.0064347474835813046}
+{"call": 16002, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)nc1)c1ccccc1F", "score": -0.9465367794036865, "best_so_far": -0.0064347474835813046}
+{"call": 16003, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1368080377578735, "best_so_far": -0.0064347474835813046}
+{"call": 16004, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.897575855255127, "best_so_far": -0.0064347474835813046}
+{"call": 16005, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.1058900356292725, "best_so_far": -0.0064347474835813046}
+{"call": 16006, "smiles": "Cc1cc(O)cc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)c1", "score": -1.1211751699447632, "best_so_far": -0.0064347474835813046}
+{"call": 16007, "smiles": "Cc1cc(O)ncc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.9664958119392395, "best_so_far": -0.0064347474835813046}
+{"call": 16008, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)c(F)c1", "score": -0.9521631002426147, "best_so_far": -0.0064347474835813046}
+{"call": 16009, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.9146631360054016, "best_so_far": -0.0064347474835813046}
+{"call": 16010, "smiles": "Cc1ccc(NC(=O)CCOc2ccc(C)c(Cl)c2)cc1", "score": -1.3199964761734009, "best_so_far": -0.0064347474835813046}
+{"call": 16011, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0913749933242798, "best_so_far": -0.0064347474835813046}
+{"call": 16012, "smiles": "COc1ccc(C)cc1C(=O)N1CCN(c2ccccc2)CC1", "score": -1.1239991188049316, "best_so_far": -0.0064347474835813046}
+{"call": 16013, "smiles": "Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)ccc1N", "score": -0.9223412275314331, "best_so_far": -0.0064347474835813046}
+{"call": 16014, "smiles": "CC(C)(C)c1ccc(C(=O)N[C@H]2CCCCC2=O)cc1", "score": -1.281171202659607, "best_so_far": -0.0064347474835813046}
+{"call": 16015, "smiles": "CN1CCN(c2ccc(C(=O)Nc3ccccc3Cl)cc2)CC1", "score": -1.0600051879882812, "best_so_far": -0.0064347474835813046}
+{"call": 16016, "smiles": "C[NH+]1CCN(c2cccc(C(=O)N3CCc4ccc(Cl)cc4C3)c2)CC1", "score": -0.5449484586715698, "best_so_far": -0.0064347474835813046}
+{"call": 16017, "smiles": "O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -0.9552901387214661, "best_so_far": -0.0064347474835813046}
+{"call": 16018, "smiles": "C[NH+]1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1", "score": -1.4671839475631714, "best_so_far": -0.0064347474835813046}
+{"call": 16019, "smiles": "Clc1ccc(CNC2CCN(c3ccc(Br)cn3)CC2)cc1", "score": -0.8691290616989136, "best_so_far": -0.0064347474835813046}
+{"call": 16020, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.2639291286468506, "best_so_far": -0.0064347474835813046}
+{"call": 16021, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9868191480636597, "best_so_far": -0.0064347474835813046}
+{"call": 16022, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CCC[C@@H]2c2ccc(O)cc2)C1", "score": -1.261252760887146, "best_so_far": -0.0064347474835813046}
+{"call": 16023, "smiles": "CN1CCN(c2ccc(CNc3ccc(F)cc3)cc2)CC1", "score": -1.2737318277359009, "best_so_far": -0.0064347474835813046}
+{"call": 16024, "smiles": "Cc1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1", "score": -1.6212918758392334, "best_so_far": -0.0064347474835813046}
+{"call": 16025, "smiles": "O=C(COc1ccc(Br)cc1)N[C@@H]1CC12CCCC2", "score": -1.5127321481704712, "best_so_far": -0.0064347474835813046}
+{"call": 16026, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCCN(c3ccccc3)CC2)C1", "score": -1.3529046773910522, "best_so_far": -0.0064347474835813046}
+{"call": 16027, "smiles": "CC(C)(O)CC(=O)N1CCC(NCc2ccccc2)CC1", "score": -1.5703691244125366, "best_so_far": -0.0064347474835813046}
+{"call": 16028, "smiles": "Cc1ccc(C(=O)NCc2c(C)sc3ccccc23)cc1", "score": -0.9301764965057373, "best_so_far": -0.0064347474835813046}
+{"call": 16029, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8572192192077637, "best_so_far": -0.0064347474835813046}
+{"call": 16030, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9773921370506287, "best_so_far": -0.0064347474835813046}
+{"call": 16031, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0750876665115356, "best_so_far": -0.0064347474835813046}
+{"call": 16032, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.1022931337356567, "best_so_far": -0.0064347474835813046}
+{"call": 16033, "smiles": "Cc1ccc(-c2ccc(CNc3cccc(F)c3)cc2)cc1", "score": -1.3006329536437988, "best_so_far": -0.0064347474835813046}
+{"call": 16034, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2cc(Cl)ccc2[nH]1", "score": -1.0689069032669067, "best_so_far": -0.0064347474835813046}
+{"call": 16035, "smiles": "Cc1ccc(Cl)cc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.1905244588851929, "best_so_far": -0.0064347474835813046}
+{"call": 16036, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.490364909172058, "best_so_far": -0.0064347474835813046}
+{"call": 16037, "smiles": "CC1(C)CCC[C@H]1C(=O)N1CC[NH+](CCc2ccccc2)CC1", "score": -1.3267197608947754, "best_so_far": -0.0064347474835813046}
+{"call": 16038, "smiles": "O=C(N[C@@H]1CCCN(c2cccc(F)c2)CC1)c1ccccc1", "score": -1.2532521486282349, "best_so_far": -0.0064347474835813046}
+{"call": 16039, "smiles": "COC1CCN(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)CC1", "score": -1.4238146543502808, "best_so_far": -0.0064347474835813046}
+{"call": 16040, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(N)cc3)n2)no1", "score": -1.2502437829971313, "best_so_far": -0.0064347474835813046}
+{"call": 16041, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.2723807096481323, "best_so_far": -0.0064347474835813046}
+{"call": 16042, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.196353793144226, "best_so_far": -0.0064347474835813046}
+{"call": 16043, "smiles": "C[C@H]1CN(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)CCCO1", "score": -1.355813980102539, "best_so_far": -0.0064347474835813046}
+{"call": 16044, "smiles": "Nc1ncccc1C(=O)NC1CCN(c2ccc(Br)cc2)CC1", "score": -0.8025689125061035, "best_so_far": -0.0064347474835813046}
+{"call": 16045, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4607198238372803, "best_so_far": -0.0064347474835813046}
+{"call": 16046, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.0990283489227295, "best_so_far": -0.0064347474835813046}
+{"call": 16047, "smiles": "Brc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0984067916870117, "best_so_far": -0.0064347474835813046}
+{"call": 16048, "smiles": "CCC(C)C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1", "score": -1.437230110168457, "best_so_far": -0.0064347474835813046}
+{"call": 16049, "smiles": "CC(C)CC(=O)N1CCC([NH2+]Cc2ccc(O)cc2)CC1", "score": -1.4546278715133667, "best_so_far": -0.0064347474835813046}
+{"call": 16050, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1657251119613647, "best_so_far": -0.0064347474835813046}
+{"call": 16051, "smiles": "CC(C)(CNC(=O)c1ccc(O)cc1)c1ccc(F)cc1", "score": -1.274886965751648, "best_so_far": -0.0064347474835813046}
+{"call": 16052, "smiles": "C[C@H](CC(=O)NC[C@H]1CCC[NH+](C)C1)c1ccc(Br)cc1", "score": -1.2186676263809204, "best_so_far": -0.0064347474835813046}
+{"call": 16053, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9273916482925415, "best_so_far": -0.0064347474835813046}
+{"call": 16054, "smiles": "CC(=O)N1CCC[C@H](NC(=O)c2ccc(F)c(C)c2)C1", "score": -1.0493659973144531, "best_so_far": -0.0064347474835813046}
+{"call": 16055, "smiles": "CCC(C)C(=O)c1ccc(NC(=O)c2ccccc2Br)cc1", "score": -1.0758142471313477, "best_so_far": -0.0064347474835813046}
+{"call": 16056, "smiles": "C[NH+]1CCN(CCNC(=O)c2cc3c(s2)CCCC3)CC1", "score": -1.0383613109588623, "best_so_far": -0.0064347474835813046}
+{"call": 16057, "smiles": "CCOc1ccc(NC(=O)CC2CCCC2)cc1", "score": -1.6830434799194336, "best_so_far": -0.0064347474835813046}
+{"call": 16058, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "score": -0.9573422074317932, "best_so_far": -0.0064347474835813046}
+{"call": 16059, "smiles": "Fc1ccc(C[NH+]2CCOC[C@H]2Cc2ccc(Br)cc2)cc1", "score": -1.2431247234344482, "best_so_far": -0.0064347474835813046}
+{"call": 16060, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.4057989120483398, "best_so_far": -0.0064347474835813046}
+{"call": 16061, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8312489986419678, "best_so_far": -0.0064347474835813046}
+{"call": 16062, "smiles": "O=C(Cc1ccccc1)Nc1ccc(-c2ccccc2Cl)cc1", "score": -1.2530903816223145, "best_so_far": -0.0064347474835813046}
+{"call": 16063, "smiles": "c1ccc(C[NH+]2CCC(c3nc(-c4ccccc4)no3)CC2)cc1", "score": -1.2563012838363647, "best_so_far": -0.0064347474835813046}
+{"call": 16064, "smiles": "c1ccc(-c2ccc(C[NH+]3CCN([C@@H]4CCOC4)CC3)cc2)cc1", "score": -1.4120030403137207, "best_so_far": -0.0064347474835813046}
+{"call": 16065, "smiles": "Cc1cccc(C(=O)Nc2ccc(-c3ccccc3)cc2N)c1", "score": -1.1098763942718506, "best_so_far": -0.0064347474835813046}
+{"call": 16066, "smiles": "CC(=O)N1CCC(NC(=O)c2cc(C)cc(O)c2)CC1", "score": -1.3669127225875854, "best_so_far": -0.0064347474835813046}
+{"call": 16067, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.1423327922821045, "best_so_far": -0.0064347474835813046}
+{"call": 16068, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)N1CCc2[nH]ccc2C1", "score": -1.0452654361724854, "best_so_far": -0.0064347474835813046}
+{"call": 16069, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1O", "score": -1.1495301723480225, "best_so_far": -0.0064347474835813046}
+{"call": 16070, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -0.9989139437675476, "best_so_far": -0.0064347474835813046}
+{"call": 16071, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C[C@@H]2C)cc1", "score": -1.0987865924835205, "best_so_far": -0.0064347474835813046}
+{"call": 16072, "smiles": "C[C@@H]1CC[C@@H](NC(=O)c2cc[nH]c2-c2ccc(Br)cc2)C1", "score": -1.077297568321228, "best_so_far": -0.0064347474835813046}
+{"call": 16073, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9093246459960938, "best_so_far": -0.0064347474835813046}
+{"call": 16074, "smiles": "Cc1nnccc1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.8033191561698914, "best_so_far": -0.0064347474835813046}
+{"call": 16075, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.070552110671997, "best_so_far": -0.0064347474835813046}
+{"call": 16076, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0707919597625732, "best_so_far": -0.0064347474835813046}
+{"call": 16077, "smiles": "C[NH+]1CC[C@H](NC(=O)c2ccccc2O)[C@H](c2ccccc2)C1", "score": -1.119499921798706, "best_so_far": -0.0064347474835813046}
+{"call": 16078, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCOC[C@@H]1c1ccccc1", "score": -0.968082070350647, "best_so_far": -0.0064347474835813046}
+{"call": 16079, "smiles": "O=C(N[C@H]1C[NH2+]CC[C@@H]1c1ccccc1)c1ccc(F)cc1O", "score": -0.9746336936950684, "best_so_far": -0.0064347474835813046}
+{"call": 16080, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9036282896995544, "best_so_far": -0.0064347474835813046}
+{"call": 16081, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9794051647186279, "best_so_far": -0.0064347474835813046}
+{"call": 16082, "smiles": "Cc1cccc(N2CCC(NC(=O)[C@@H]3CCCC[NH+]3C)CC2)c1", "score": -1.0561580657958984, "best_so_far": -0.0064347474835813046}
+{"call": 16083, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9903626441955566, "best_so_far": -0.0064347474835813046}
+{"call": 16084, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8777148127555847, "best_so_far": -0.0064347474835813046}
+{"call": 16085, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)oc3c2)cc1", "score": -1.1605191230773926, "best_so_far": -0.0064347474835813046}
+{"call": 16086, "smiles": "Cc1ccc(CNC(=O)N2CCC3(CCCCC3)C2)cc1", "score": -1.547696828842163, "best_so_far": -0.0064347474835813046}
+{"call": 16087, "smiles": "Cn1cc(C(=O)NCc2ccc(Br)cc2)c2ccccc21", "score": -0.9715908169746399, "best_so_far": -0.0064347474835813046}
+{"call": 16088, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "score": -0.8625379204750061, "best_so_far": -0.0064347474835813046}
+{"call": 16089, "smiles": "Cc1ccc(-c2cc(NC(=O)c3ccn(C)n3)n[nH]2)cc1", "score": -1.0788697004318237, "best_so_far": -0.0064347474835813046}
+{"call": 16090, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2654863595962524, "best_so_far": -0.0064347474835813046}
+{"call": 16091, "smiles": "Cc1ccc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1", "score": -1.1485035419464111, "best_so_far": -0.0064347474835813046}
+{"call": 16092, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Br)cc3)[nH]n2)n[nH]1", "score": -0.9657160043716431, "best_so_far": -0.0064347474835813046}
+{"call": 16093, "smiles": "Cc1cc(N)ccc1CNC(=O)c1cc2c(s1)CCCC2", "score": -0.890246570110321, "best_so_far": -0.0064347474835813046}
+{"call": 16094, "smiles": "Nc1ccc(CNC(=O)c2cc3c(s2)CCCC3)c(Cl)c1", "score": -0.6542392373085022, "best_so_far": -0.0064347474835813046}
+{"call": 16095, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc2c(s1)CCCC2", "score": -0.7039070725440979, "best_so_far": -0.0064347474835813046}
+{"call": 16096, "smiles": "Cc1ccc(CNC(=O)c2cc3c(s2)CCCC3)c(C)n1", "score": -0.6871277093887329, "best_so_far": -0.0064347474835813046}
+{"call": 16097, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.9719651341438293, "best_so_far": -0.0064347474835813046}
+{"call": 16098, "smiles": "CC1(C)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.0322773456573486, "best_so_far": -0.0064347474835813046}
+{"call": 16099, "smiles": "O=C(N[C@H]1CCO[C@@H]1c1ccccc1)N1CCc2sccc2C1", "score": -1.0749058723449707, "best_so_far": -0.0064347474835813046}
+{"call": 16100, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)N1CCc2nc[nH]c2C1", "score": -0.9283098578453064, "best_so_far": -0.0064347474835813046}
+{"call": 16101, "smiles": "CC(=O)N1CCC[C@H](NC(=O)c2ccc(C)c(C)c2)C1", "score": -1.125827431678772, "best_so_far": -0.0064347474835813046}
+{"call": 16102, "smiles": "CC(=O)N1CCC[C@H](NC(=O)c2ccc(F)c(C)c2)C1", "score": -1.0450788736343384, "best_so_far": -0.0064347474835813046}
+{"call": 16103, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(N)=O)cn2)cc1C", "score": -1.0777311325073242, "best_so_far": -0.0064347474835813046}
+{"call": 16104, "smiles": "Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)ccc1Br", "score": -1.112655520439148, "best_so_far": -0.0064347474835813046}
+{"call": 16105, "smiles": "O=C(NCc1ccc(Cl)cc1Cl)c1cc2c(s1)CCCC2", "score": -0.6546761393547058, "best_so_far": -0.0064347474835813046}
+{"call": 16106, "smiles": "O=C(NCc1ccc(Cl)cc1Cl)c1cc2c(s1)CCCC2", "score": -0.5756806135177612, "best_so_far": -0.0064347474835813046}
+{"call": 16107, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc2c(s1)CCCC2", "score": -0.7048510313034058, "best_so_far": -0.0064347474835813046}
+{"call": 16108, "smiles": "Cc1cc(F)ccc1CNC(=O)c1cc2c(s1)CCCC2", "score": -0.7708551287651062, "best_so_far": -0.0064347474835813046}
+{"call": 16109, "smiles": "Cc1ccc(CNC(=O)c2cc3c(s2)CCCC3)c(Cl)c1", "score": -0.8128935694694519, "best_so_far": -0.0064347474835813046}
+{"call": 16110, "smiles": "O=C(NCc1ccc(F)cc1Br)c1cc2c(s1)CCCC2", "score": -0.6217836737632751, "best_so_far": -0.0064347474835813046}
+{"call": 16111, "smiles": "Cc1ccc(CNC(=O)c2cc3c(s2)CCCC3)c(F)c1", "score": -0.7854843735694885, "best_so_far": -0.0064347474835813046}
+{"call": 16112, "smiles": "Cc1cc(F)ccc1CNC(=O)c1cc2c(s1)CCCC2", "score": -0.77186119556427, "best_so_far": -0.0064347474835813046}
+{"call": 16113, "smiles": "Cc1ccc(Br)cc1CNC(=O)c1cc2c(s1)CCCC2", "score": -0.6835098266601562, "best_so_far": -0.0064347474835813046}
+{"call": 16114, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc2c(s1)CCCC2", "score": -0.7686548233032227, "best_so_far": -0.0064347474835813046}
+{"call": 16115, "smiles": "Cc1cc(Br)ccc1CNC(=O)c1cc2c(s1)CCCC2", "score": -0.7868267297744751, "best_so_far": -0.0064347474835813046}
+{"call": 16116, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc2c(s1)CCCC2", "score": -0.7018464207649231, "best_so_far": -0.0064347474835813046}
+{"call": 16117, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9392251372337341, "best_so_far": -0.0064347474835813046}
+{"call": 16118, "smiles": "Cc1nccnc1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.7733866572380066, "best_so_far": -0.0064347474835813046}
+{"call": 16119, "smiles": "Cc1cccnc1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0104202032089233, "best_so_far": -0.0064347474835813046}
+{"call": 16120, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCC[C@@H](c2ccc(Br)cc2)C1", "score": -1.0161052942276, "best_so_far": -0.0064347474835813046}
+{"call": 16121, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.3126167058944702, "best_so_far": -0.0064347474835813046}
+{"call": 16122, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(Cl)cc2s1", "score": -1.0817930698394775, "best_so_far": -0.0064347474835813046}
+{"call": 16123, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2o1", "score": -1.0865942239761353, "best_so_far": -0.0064347474835813046}
+{"call": 16124, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2cc(Cl)ccc2s1", "score": -0.8595992922782898, "best_so_far": -0.0064347474835813046}
+{"call": 16125, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9895975589752197, "best_so_far": -0.0064347474835813046}
+{"call": 16126, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)[C@@H]1CCCC[C@@H]1F", "score": -0.8738239407539368, "best_so_far": -0.0064347474835813046}
+{"call": 16127, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9562804698944092, "best_so_far": -0.0064347474835813046}
+{"call": 16128, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9767301678657532, "best_so_far": -0.0064347474835813046}
+{"call": 16129, "smiles": "O=C(NCc1ccc(Cl)cc1F)c1cc2c(s1)CCCC2", "score": -0.6048948764801025, "best_so_far": -0.0064347474835813046}
+{"call": 16130, "smiles": "Nc1cc(F)ccc1CNC(=O)c1cc2c(s1)CCCC2", "score": -0.7325848937034607, "best_so_far": -0.0064347474835813046}
+{"call": 16131, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc2c(s1)CCCC2", "score": -0.70185786485672, "best_so_far": -0.0064347474835813046}
+{"call": 16132, "smiles": "Cc1cc(Cl)ccc1CNC(=O)c1cc2c(s1)CCCC2", "score": -0.7920222282409668, "best_so_far": -0.0064347474835813046}
+{"call": 16133, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.170314908027649, "best_so_far": -0.0064347474835813046}
+{"call": 16134, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.033427357673645, "best_so_far": -0.0064347474835813046}
+{"call": 16135, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202293634414673, "best_so_far": -0.0064347474835813046}
+{"call": 16136, "smiles": "Cc1cc([NH3+])ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0985054969787598, "best_so_far": -0.0064347474835813046}
+{"call": 16137, "smiles": "CCOCCC(=O)Nc1ccc(C(=O)O)cc1", "score": -1.7474400997161865, "best_so_far": -0.0064347474835813046}
+{"call": 16138, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2F)CC1", "score": -1.0291650295257568, "best_so_far": -0.0064347474835813046}
+{"call": 16139, "smiles": "O=C(Nc1cccn2cccc12)c1ccc(-c2nn[n-]n2)cc1", "score": -0.913566529750824, "best_so_far": -0.0064347474835813046}
+{"call": 16140, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0951220989227295, "best_so_far": -0.0064347474835813046}
+{"call": 16141, "smiles": "C[C@@H]1CN(Cc2ccc(O)cc2)CCN1Cc1ccccc1", "score": -1.4875065088272095, "best_so_far": -0.0064347474835813046}
+{"call": 16142, "smiles": "C[C@@H]1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "score": -1.1306862831115723, "best_so_far": -0.0064347474835813046}
+{"call": 16143, "smiles": "CC(C)[C@H](O)C(=O)N1CCC(NC(=O)C2CCCCC2)CC1", "score": -1.155001163482666, "best_so_far": -0.0064347474835813046}
+{"call": 16144, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)no1", "score": -1.12469482421875, "best_so_far": -0.0064347474835813046}
+{"call": 16145, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1852411031723022, "best_so_far": -0.0064347474835813046}
+{"call": 16146, "smiles": "O=C(c1ccc(Cl)nc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2292656898498535, "best_so_far": -0.0064347474835813046}
+{"call": 16147, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9864199161529541, "best_so_far": -0.0064347474835813046}
+{"call": 16148, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2F)CC1", "score": -0.9700512290000916, "best_so_far": -0.0064347474835813046}
+{"call": 16149, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Br)c2)C1)c1ccc(F)cc1", "score": -1.003865122795105, "best_so_far": -0.0064347474835813046}
+{"call": 16150, "smiles": "C[C@@H]1CCC[C@H](CC(=O)N2CC[NH+](Cc3ccccc3)CC2)C1", "score": -1.4379783868789673, "best_so_far": -0.0064347474835813046}
+{"call": 16151, "smiles": "O=C1C[C@H](C(=O)Nc2ccc(-c3ccccc3)cc2)CCN1", "score": -1.3584343194961548, "best_so_far": -0.0064347474835813046}
+{"call": 16152, "smiles": "O=C(C[NH+]1CCC[C@H](c2ccccc2)C1)Nc1ccccc1Cl", "score": -1.2337164878845215, "best_so_far": -0.0064347474835813046}
+{"call": 16153, "smiles": "Cc1ccc(C(=O)N2CCC(C(=O)C3CCCCC3)CC2)o1", "score": -1.1756585836410522, "best_so_far": -0.0064347474835813046}
+{"call": 16154, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)n[nH]1", "score": -0.8994810581207275, "best_so_far": -0.0064347474835813046}
+{"call": 16155, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1cn[nH]c1-c1ccccc1", "score": -1.0063576698303223, "best_so_far": -0.0064347474835813046}
+{"call": 16156, "smiles": "O=C(NCC1CCCCCC1)N1CCO[C@H](C2CCOCC2)C1", "score": -1.5096572637557983, "best_so_far": -0.0064347474835813046}
+{"call": 16157, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8883723616600037, "best_so_far": -0.0064347474835813046}
+{"call": 16158, "smiles": "Cc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1F", "score": -1.3441506624221802, "best_so_far": -0.0064347474835813046}
+{"call": 16159, "smiles": "Cc1cc(-c2ccccc2)ccc1NCc1ccc(F)cc1", "score": -1.2371257543563843, "best_so_far": -0.0064347474835813046}
+{"call": 16160, "smiles": "Cc1ccc(OCC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.3233327865600586, "best_so_far": -0.0064347474835813046}
+{"call": 16161, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "score": -1.4723459482192993, "best_so_far": -0.0064347474835813046}
+{"call": 16162, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.078167200088501, "best_so_far": -0.0064347474835813046}
+{"call": 16163, "smiles": "CC(C)C[C@H](C)C(=O)N1CCC(C(=O)NC(C)C)CC1", "score": -1.087257742881775, "best_so_far": -0.0064347474835813046}
+{"call": 16164, "smiles": "O=C(c1ccccc1I)N1CCC(Nc2ccc(Cl)cc2)CC1", "score": -0.8057665824890137, "best_so_far": -0.0064347474835813046}
+{"call": 16165, "smiles": "COc1ccc(F)cc1CC(=O)Nc1ccc(F)cc1F", "score": -0.959924578666687, "best_so_far": -0.0064347474835813046}
+{"call": 16166, "smiles": "CC(=O)N[C@@H]1CCCC[C@@H]1[NH2+]CC1CCCCC1", "score": -1.6194127798080444, "best_so_far": -0.0064347474835813046}
+{"call": 16167, "smiles": "O=C(Nc1ccc(-c2ccccc2F)cc1)c1ccc(Br)cn1", "score": -0.8633350729942322, "best_so_far": -0.0064347474835813046}
+{"call": 16168, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1", "score": -1.093117117881775, "best_so_far": -0.0064347474835813046}
+{"call": 16169, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1430490016937256, "best_so_far": -0.0064347474835813046}
+{"call": 16170, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.2245219945907593, "best_so_far": -0.0064347474835813046}
+{"call": 16171, "smiles": "O=C(Nc1ccccc1Cl)c1ccc(N2CCCC2=O)cc1", "score": -1.0449399948120117, "best_so_far": -0.0064347474835813046}
+{"call": 16172, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1[O-]", "score": -1.0519143342971802, "best_so_far": -0.0064347474835813046}
+{"call": 16173, "smiles": "O=C(N[C@@H]1CCCN(c2cccc(F)c2)C1)c1ccccc1O", "score": -1.0586349964141846, "best_so_far": -0.0064347474835813046}
+{"call": 16174, "smiles": "Cc1nc(C(=O)N[C@H]2CCC[C@@H](c3csc(C)n3)C2)cs1", "score": -0.6567873954772949, "best_so_far": -0.0064347474835813046}
+{"call": 16175, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cn1", "score": -0.8117647767066956, "best_so_far": -0.0064347474835813046}
+{"call": 16176, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9287687540054321, "best_so_far": -0.0064347474835813046}
+{"call": 16177, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9555075764656067, "best_so_far": -0.0064347474835813046}
+{"call": 16178, "smiles": "C[C@H](C(=O)N1CCN(C(=O)c2ccc(N)cc2)CC1)C(C)(C)C", "score": -0.8101774454116821, "best_so_far": -0.0064347474835813046}
+{"call": 16179, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5399261116981506, "best_so_far": -0.0064347474835813046}
+{"call": 16180, "smiles": "CC[NH+]1CCC[C@H](C(=O)N2CCC(c3ccc(F)cc3)CC2)C1", "score": -0.9674627780914307, "best_so_far": -0.0064347474835813046}
+{"call": 16181, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2cccc(F)c2)C1", "score": -1.029779314994812, "best_so_far": -0.0064347474835813046}
+{"call": 16182, "smiles": "Cc1cccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)c1", "score": -1.1752277612686157, "best_so_far": -0.0064347474835813046}
+{"call": 16183, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1ccc(F)cc1", "score": -1.1474435329437256, "best_so_far": -0.0064347474835813046}
+{"call": 16184, "smiles": "Cc1csc(NC(=O)N2CCC[C@H]2c2cccc(F)c2)n1", "score": -0.9003596901893616, "best_so_far": -0.0064347474835813046}
+{"call": 16185, "smiles": "O=C(c1ccc(O)cc1)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.1040477752685547, "best_so_far": -0.0064347474835813046}
+{"call": 16186, "smiles": "CN1CC(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21", "score": -0.7379187941551208, "best_so_far": -0.0064347474835813046}
+{"call": 16187, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43695250153541565, "best_so_far": -0.0064347474835813046}
+{"call": 16188, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700024366378784, "best_so_far": -0.0064347474835813046}
+{"call": 16189, "smiles": "COc1ccc(CC(=O)Nc2c(C)cc(C)cc2C)cc1", "score": -1.160814881324768, "best_so_far": -0.0064347474835813046}
+{"call": 16190, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cc1", "score": -1.2989565134048462, "best_so_far": -0.0064347474835813046}
+{"call": 16191, "smiles": "COc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)cc1", "score": -1.3006439208984375, "best_so_far": -0.0064347474835813046}
+{"call": 16192, "smiles": "COc1ccccc1CCC(=O)Nc1ccc(C)c(Br)c1", "score": -1.2062478065490723, "best_so_far": -0.0064347474835813046}
+{"call": 16193, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1634961366653442, "best_so_far": -0.0064347474835813046}
+{"call": 16194, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2cccc(Br)c2)CC1", "score": -0.9387276768684387, "best_so_far": -0.0064347474835813046}
+{"call": 16195, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.1081973314285278, "best_so_far": -0.0064347474835813046}
+{"call": 16196, "smiles": "Nc1ccc(C(=O)Nc2cccc(-c3ccccc3)c2)c(O)c1", "score": -1.1454931497573853, "best_so_far": -0.0064347474835813046}
+{"call": 16197, "smiles": "Cc1cc(C(=O)NC2CCN(c3cnn(C)c3)CC2)no1", "score": -1.11943519115448, "best_so_far": -0.0064347474835813046}
+{"call": 16198, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2ccccc2Cl)C1", "score": -0.9091219305992126, "best_so_far": -0.0064347474835813046}
+{"call": 16199, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.5006091594696045, "best_so_far": -0.0064347474835813046}
+{"call": 16200, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0559111833572388, "best_so_far": -0.0064347474835813046}
+{"call": 16201, "smiles": "O=C(c1cc(F)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39330318570137024, "best_so_far": -0.0064347474835813046}
+{"call": 16202, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.355976939201355, "best_so_far": -0.0064347474835813046}
+{"call": 16203, "smiles": "O=C(c1cc(Cl)c2ccccc2n1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.39555326104164124, "best_so_far": -0.0064347474835813046}
+{"call": 16204, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1N", "score": -0.5458351373672485, "best_so_far": -0.0064347474835813046}
+{"call": 16205, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.7258389592170715, "best_so_far": -0.0064347474835813046}
+{"call": 16206, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5045837163925171, "best_so_far": -0.0064347474835813046}
+{"call": 16207, "smiles": "CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1554603576660156, "best_so_far": -0.0064347474835813046}
+{"call": 16208, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4735216498374939, "best_so_far": -0.0064347474835813046}
+{"call": 16209, "smiles": "Cc1noc([C@@H]2CCC[C@H](NC(=O)c3ccc(C)s3)C2)n1", "score": -0.9279637932777405, "best_so_far": -0.0064347474835813046}
+{"call": 16210, "smiles": "Cc1nc([C@H]2CCCN(C(=O)Nc3cnc(C)s3)C2)n[nH]1", "score": -0.6715177297592163, "best_so_far": -0.0064347474835813046}
+{"call": 16211, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3cnn(C)c3)C2)o1", "score": -1.191941261291504, "best_so_far": -0.0064347474835813046}
+{"call": 16212, "smiles": "Cc1ccc(NC(=O)N2CCC(c3csc(C)n3)CC2)s1", "score": -0.8262131214141846, "best_so_far": -0.0064347474835813046}
+{"call": 16213, "smiles": "CN1CC(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21", "score": -0.7544040679931641, "best_so_far": -0.0064347474835813046}
+{"call": 16214, "smiles": "Cc1ccc(C(=O)N2CC3(CCN(c4ccccc4)C3)C2)cc1Cl", "score": -0.8925285339355469, "best_so_far": -0.0064347474835813046}
+{"call": 16215, "smiles": "Cc1cc(C(=O)N2CC[C@@H](c3ccccc3)C(C)(C)C2)ccc1F", "score": -0.764239490032196, "best_so_far": -0.0064347474835813046}
+{"call": 16216, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)c(F)c2)CC[C@H]1c1ccccc1", "score": -0.6335868239402771, "best_so_far": -0.0064347474835813046}
+{"call": 16217, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1", "score": -1.2087454795837402, "best_so_far": -0.0064347474835813046}
+{"call": 16218, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5925239324569702, "best_so_far": -0.0064347474835813046}
+{"call": 16219, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5224095582962036, "best_so_far": -0.0064347474835813046}
+{"call": 16220, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5255398750305176, "best_so_far": -0.0064347474835813046}
+{"call": 16221, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0756465196609497, "best_so_far": -0.0064347474835813046}
+{"call": 16222, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCN(c2ccccc2)C1=O", "score": -1.1644833087921143, "best_so_far": -0.0064347474835813046}
+{"call": 16223, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9525983333587646, "best_so_far": -0.0064347474835813046}
+{"call": 16224, "smiles": "Cc1cc(O)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.1382707357406616, "best_so_far": -0.0064347474835813046}
+{"call": 16225, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1ccc(F)cc1", "score": -1.0362991094589233, "best_so_far": -0.0064347474835813046}
+{"call": 16226, "smiles": "Cc1cccc(N2CC[C@H](NC(=O)c3cc(C)on3)C2)c1", "score": -1.2234328985214233, "best_so_far": -0.0064347474835813046}
+{"call": 16227, "smiles": "[NH3+][C@@H]1CC[C@@H](NC(=O)c2ccn(-c3cccc(Br)c3)n2)C1", "score": -0.9675161242485046, "best_so_far": -0.0064347474835813046}
+{"call": 16228, "smiles": "Cc1cc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)no1", "score": -1.0392448902130127, "best_so_far": -0.0064347474835813046}
+{"call": 16229, "smiles": "O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.814434289932251, "best_so_far": -0.0064347474835813046}
+{"call": 16230, "smiles": "O=C(Nc1ccccc1Br)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8658533096313477, "best_so_far": -0.0064347474835813046}
+{"call": 16231, "smiles": "O=C(Nc1ccc(O)nc1)N1CCC[C@H](c2ccccc2Cl)C1", "score": -0.9023045897483826, "best_so_far": -0.0064347474835813046}
+{"call": 16232, "smiles": "O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9550002217292786, "best_so_far": -0.0064347474835813046}
+{"call": 16233, "smiles": "O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.10141133517026901, "best_so_far": -0.0064347474835813046}
+{"call": 16234, "smiles": "O=C(c1cc(F)c(F)c(I)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.23558145761489868, "best_so_far": -0.0064347474835813046}
+{"call": 16235, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5362846851348877, "best_so_far": -0.0064347474835813046}
+{"call": 16236, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.7420264482498169, "best_so_far": -0.0064347474835813046}
+{"call": 16237, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7036370038986206, "best_so_far": -0.0064347474835813046}
+{"call": 16238, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.29504019021987915, "best_so_far": -0.0064347474835813046}
+{"call": 16239, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.44499528408050537, "best_so_far": -0.0064347474835813046}
+{"call": 16240, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)nc2ccccc12", "score": -0.5747718811035156, "best_so_far": -0.0064347474835813046}
+{"call": 16241, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5216823220252991, "best_so_far": -0.0064347474835813046}
+{"call": 16242, "smiles": "Nc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.3653084635734558, "best_so_far": -0.0064347474835813046}
+{"call": 16243, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.43091338872909546, "best_so_far": -0.0064347474835813046}
+{"call": 16244, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5249810814857483, "best_so_far": -0.0064347474835813046}
+{"call": 16245, "smiles": "Cc1ccc(F)cc1C(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4743529260158539, "best_so_far": -0.0064347474835813046}
+{"call": 16246, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4157794415950775, "best_so_far": -0.0064347474835813046}
+{"call": 16247, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.4089331328868866, "best_so_far": -0.0064347474835813046}
+{"call": 16248, "smiles": "O=C(c1cc(F)ccc1O)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.4617789089679718, "best_so_far": -0.0064347474835813046}
+{"call": 16249, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6040538549423218, "best_so_far": -0.0064347474835813046}
+{"call": 16250, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5541622042655945, "best_so_far": -0.0064347474835813046}
+{"call": 16251, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846474170684814, "best_so_far": -0.0064347474835813046}
+{"call": 16252, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.46494564414024353, "best_so_far": -0.0064347474835813046}
+{"call": 16253, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2n1", "score": -0.5235820412635803, "best_so_far": -0.0064347474835813046}
+{"call": 16254, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.32399678230285645, "best_so_far": -0.0064347474835813046}
+{"call": 16255, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5328715443611145, "best_so_far": -0.0064347474835813046}
+{"call": 16256, "smiles": "O=C(c1ccc2ccc(Cl)cc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.6203815937042236, "best_so_far": -0.0064347474835813046}
+{"call": 16257, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCC4=O)CC2)cc1", "score": -0.8140360116958618, "best_so_far": -0.0064347474835813046}
+{"call": 16258, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5272725224494934, "best_so_far": -0.0064347474835813046}
+{"call": 16259, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40008440613746643, "best_so_far": -0.0064347474835813046}
+{"call": 16260, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36111781001091003, "best_so_far": -0.0064347474835813046}
+{"call": 16261, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.3692118227481842, "best_so_far": -0.0064347474835813046}
+{"call": 16262, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46395158767700195, "best_so_far": -0.0064347474835813046}
+{"call": 16263, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.3475208282470703, "best_so_far": -0.0064347474835813046}
+{"call": 16264, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3455052077770233, "best_so_far": -0.0064347474835813046}
+{"call": 16265, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.162015676498413, "best_so_far": -0.0064347474835813046}
+{"call": 16266, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3cccc(Br)c3)C2)o1", "score": -1.2477720975875854, "best_so_far": -0.0064347474835813046}
+{"call": 16267, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.374882459640503, "best_so_far": -0.0064347474835813046}
+{"call": 16268, "smiles": "Cc1ccc(N2CCN(C(=O)CC[C@H]([NH3+])c3ccc(F)cc3)CC2)cc1", "score": -0.9461395740509033, "best_so_far": -0.0064347474835813046}
+{"call": 16269, "smiles": "CC1CN(Cc2ccc(Oc3ccccc3)cc2)CC(C)N1", "score": -1.4472002983093262, "best_so_far": -0.0064347474835813046}
+{"call": 16270, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)n1", "score": -0.9846926331520081, "best_so_far": -0.0064347474835813046}
+{"call": 16271, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -1.0268608331680298, "best_so_far": -0.0064347474835813046}
+{"call": 16272, "smiles": "Cc1cc(Br)cc(NC(=O)N[C@@H]2C[C@@H]2C2CCOCC2)c1", "score": -1.1060391664505005, "best_so_far": -0.0064347474835813046}
+{"call": 16273, "smiles": "N#CCOc1ccc(NC(=O)c2ccccc2)cc1", "score": -1.6494519710540771, "best_so_far": -0.0064347474835813046}
+{"call": 16274, "smiles": "O=C(Cc1cc2ccccc2o1)NCc1ccc(F)cc1", "score": -1.443973183631897, "best_so_far": -0.0064347474835813046}
+{"call": 16275, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cn1", "score": -0.957085371017456, "best_so_far": -0.0064347474835813046}
+{"call": 16276, "smiles": "O=C(Nc1ccc(F)cc1)c1cc(N2CCCCC2)ccc1Cl", "score": -0.9638619422912598, "best_so_far": -0.0064347474835813046}
+{"call": 16277, "smiles": "c1ccc(C[NH+]2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1", "score": -1.0673103332519531, "best_so_far": -0.0064347474835813046}
+{"call": 16278, "smiles": "Cc1ccoc1C(=O)N1CC[NH+](CCN2CCC(C)CC2)CC1", "score": -1.2645620107650757, "best_so_far": -0.0064347474835813046}
+{"call": 16279, "smiles": "CC1CCC(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.135530710220337, "best_so_far": -0.0064347474835813046}
+{"call": 16280, "smiles": "Cc1coc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)c1", "score": -1.2333159446716309, "best_so_far": -0.0064347474835813046}
+{"call": 16281, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Cl)nc2)cc1", "score": -1.2617946863174438, "best_so_far": -0.0064347474835813046}
+{"call": 16282, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.1932343244552612, "best_so_far": -0.0064347474835813046}
+{"call": 16283, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.12651789188385, "best_so_far": -0.0064347474835813046}
+{"call": 16284, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)N2CCC3(CCOCC3)C2)C1", "score": -1.5527797937393188, "best_so_far": -0.0064347474835813046}
+{"call": 16285, "smiles": "CCC(C)(C)c1ccc(NC(=O)C2CCN(C)CC2)cc1", "score": -1.282149076461792, "best_so_far": -0.0064347474835813046}
+{"call": 16286, "smiles": "Cc1cccc(NC(=O)C[NH+]2CCNC[C@@H]2c2ccccc2)c1", "score": -1.352579951286316, "best_so_far": -0.0064347474835813046}
+{"call": 16287, "smiles": "CCOc1ccc(NC(=O)c2ccc(I)s2)cc1", "score": -1.4664653539657593, "best_so_far": -0.0064347474835813046}
+{"call": 16288, "smiles": "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "score": -1.5514116287231445, "best_so_far": -0.0064347474835813046}
+{"call": 16289, "smiles": "O=C(Nc1ccccc1N1CCNC1=O)c1ccc(O)cc1", "score": -1.201401710510254, "best_so_far": -0.0064347474835813046}
+{"call": 16290, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9787985682487488, "best_so_far": -0.0064347474835813046}
+{"call": 16291, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCOC[C@@H]1c1ccccc1", "score": -1.0732845067977905, "best_so_far": -0.0064347474835813046}
+{"call": 16292, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.2517303228378296, "best_so_far": -0.0064347474835813046}
+{"call": 16293, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2188098430633545, "best_so_far": -0.0064347474835813046}
+{"call": 16294, "smiles": "CC(C)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1", "score": -1.0389195680618286, "best_so_far": -0.0064347474835813046}
+{"call": 16295, "smiles": "O=C(C1CCCCCC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.1670269966125488, "best_so_far": -0.0064347474835813046}
+{"call": 16296, "smiles": "c1ccc(-c2nnc(-c3ccccc3)n2CC2CCCCC2)cc1", "score": -1.1898541450500488, "best_so_far": -0.0064347474835813046}
+{"call": 16297, "smiles": "O=C(C(O)=NCc1ccccc1)N1CCN(c2ccc(O)cc2)CC1", "score": -1.187407374382019, "best_so_far": -0.0064347474835813046}
+{"call": 16298, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "score": -0.6837878227233887, "best_so_far": -0.0064347474835813046}
+{"call": 16299, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.5876790285110474, "best_so_far": -0.0064347474835813046}
+{"call": 16300, "smiles": "O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1", "score": -0.9922230839729309, "best_so_far": -0.0064347474835813046}
+{"call": 16301, "smiles": "C[C@@H]1CCCCN1c1ccc(C(=O)NC2CC[NH+](C)CC2)cc1", "score": -1.0719472169876099, "best_so_far": -0.0064347474835813046}
+{"call": 16302, "smiles": "C[C@@H]1C[C@@H](NC(=O)N2CCC(c3ccccc3F)CC2)CCO1", "score": -1.1896450519561768, "best_so_far": -0.0064347474835813046}
+{"call": 16303, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCC[C@H]1c1ccccc1F", "score": -0.9264485239982605, "best_so_far": -0.0064347474835813046}
+{"call": 16304, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.138334035873413, "best_so_far": -0.0064347474835813046}
+{"call": 16305, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(N)c1", "score": -1.051506757736206, "best_so_far": -0.0064347474835813046}
+{"call": 16306, "smiles": "O=C(N[C@@H]1CCN(C2CCCCC2)C1=O)c1cccc(F)c1", "score": -1.0362155437469482, "best_so_far": -0.0064347474835813046}
+{"call": 16307, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8138238191604614, "best_so_far": -0.0064347474835813046}
+{"call": 16308, "smiles": "[NH3+][C@@H](CCC1CCCCC1)C(=O)NCc1ccc(Br)cc1", "score": -1.3933956623077393, "best_so_far": -0.0064347474835813046}
+{"call": 16309, "smiles": "O=C(c1ccc(F)cc1F)N1CCC[C@H](Cc2ccccc2)C1", "score": -0.9583719372749329, "best_so_far": -0.0064347474835813046}
+{"call": 16310, "smiles": "Cc1ccc(-c2nc(C)cc(NCc3ccccc3)n2)cc1", "score": -1.0973951816558838, "best_so_far": -0.0064347474835813046}
+{"call": 16311, "smiles": "Cc1ccc(NC(=O)c2cccc(-c3ccccc3)c2)c(N)c1", "score": -1.1153419017791748, "best_so_far": -0.0064347474835813046}
+{"call": 16312, "smiles": "Nc1ccc(N2CC[C@@H](NC(=O)c3ccccc3)C2=O)cc1", "score": -1.1648354530334473, "best_so_far": -0.0064347474835813046}
+{"call": 16313, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874271750450134, "best_so_far": -0.0064347474835813046}
+{"call": 16314, "smiles": "Cc1cnccc1C(=O)N[C@H]1CCCO[C@H]1c1ccc(F)cc1", "score": -1.1300909519195557, "best_so_far": -0.0064347474835813046}
+{"call": 16315, "smiles": "CN1CCCC[C@@H](NC(=O)N2CC[NH+](C3CCCCC3)CC2)C1", "score": -1.2045643329620361, "best_so_far": -0.0064347474835813046}
+{"call": 16316, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCO[C@@H]1c1ccc(F)cc1", "score": -1.0567959547042847, "best_so_far": -0.0064347474835813046}
+{"call": 16317, "smiles": "Cc1c(NC(=O)c2ccccc2Cl)cnn1-c1ccc(F)cc1", "score": -0.6715417504310608, "best_so_far": -0.0064347474835813046}
+{"call": 16318, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1O", "score": -1.0171715021133423, "best_so_far": -0.0064347474835813046}
+{"call": 16319, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2502561807632446, "best_so_far": -0.0064347474835813046}
+{"call": 16320, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.1821295022964478, "best_so_far": -0.0064347474835813046}
+{"call": 16321, "smiles": "O=C(N[C@H]1CCC[C@H](c2ccccc2)C1)N1CCCC[C@@H](O)C1", "score": -1.3531357049942017, "best_so_far": -0.0064347474835813046}
+{"call": 16322, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0667850971221924, "best_so_far": -0.0064347474835813046}
+{"call": 16323, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1Cl", "score": -1.0051027536392212, "best_so_far": -0.0064347474835813046}
+{"call": 16324, "smiles": "O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)c1ccccc1", "score": -1.0529658794403076, "best_so_far": -0.0064347474835813046}
+{"call": 16325, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.2600585222244263, "best_so_far": -0.0064347474835813046}
+{"call": 16326, "smiles": "O=C1CN(C(=O)c2ccccc2)CCN1Cc1ccccc1", "score": -1.4834303855895996, "best_so_far": -0.0064347474835813046}
+{"call": 16327, "smiles": "c1ccc(Cc2ccc3c(c2)C[NH+](Cc2ccccc2)CC3)cc1", "score": -1.3105685710906982, "best_so_far": -0.0064347474835813046}
+{"call": 16328, "smiles": "Cc1cc(Br)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0268144607543945, "best_so_far": -0.0064347474835813046}
+{"call": 16329, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352320551872253, "best_so_far": -0.0064347474835813046}
+{"call": 16330, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8062524199485779, "best_so_far": -0.0064347474835813046}
+{"call": 16331, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(C)c3)CC2)cc1", "score": -0.9645484089851379, "best_so_far": -0.0064347474835813046}
+{"call": 16332, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.630242645740509, "best_so_far": -0.0064347474835813046}
+{"call": 16333, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3O)CC2)cc1", "score": -1.3013025522232056, "best_so_far": -0.0064347474835813046}
+{"call": 16334, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9217787981033325, "best_so_far": -0.0064347474835813046}
+{"call": 16335, "smiles": "[NH3+][C@H]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0358656644821167, "best_so_far": -0.0064347474835813046}
+{"call": 16336, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.008654236793518, "best_so_far": -0.0064347474835813046}
+{"call": 16337, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0110868215560913, "best_so_far": -0.0064347474835813046}
+{"call": 16338, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.0583515167236328, "best_so_far": -0.0064347474835813046}
+{"call": 16339, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44668617844581604, "best_so_far": -0.0064347474835813046}
+{"call": 16340, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6353055238723755, "best_so_far": -0.0064347474835813046}
+{"call": 16341, "smiles": "Cc1cc(O)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -1.0979254245758057, "best_so_far": -0.0064347474835813046}
+{"call": 16342, "smiles": "Cc1ccc(NC(=O)N2CCC[NH+](C3CCCCC3)CC2)cc1", "score": -1.3436304330825806, "best_so_far": -0.0064347474835813046}
+{"call": 16343, "smiles": "O=C(Nc1nc2ccccc2s1)[C@@H]1CC[NH+](C2CCCCC2)C1", "score": -0.8738690614700317, "best_so_far": -0.0064347474835813046}
+{"call": 16344, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)[C@H]1CC12CCOCC2", "score": -1.3659788370132446, "best_so_far": -0.0064347474835813046}
+{"call": 16345, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9901155233383179, "best_so_far": -0.0064347474835813046}
+{"call": 16346, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccc(F)cc1F)[C@H]1CCCCO1", "score": -1.0477594137191772, "best_so_far": -0.0064347474835813046}
+{"call": 16347, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3F)cc2)CC1", "score": -1.0115947723388672, "best_so_far": -0.0064347474835813046}
+{"call": 16348, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCCN1CC(F)(F)F", "score": -0.9522605538368225, "best_so_far": -0.0064347474835813046}
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+{"call": 16355, "smiles": "O=C1NCCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1c1ccc(F)cc1", "score": -1.0608587265014648, "best_so_far": -0.0064347474835813046}
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+{"call": 16357, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2ccsc2)CC1", "score": -1.4359354972839355, "best_so_far": -0.0064347474835813046}
+{"call": 16358, "smiles": "O=C(Cc1ccc2cc(Cl)ccc2c1)N1CCN(c2ccccc2)CC1", "score": -0.8824509978294373, "best_so_far": -0.0064347474835813046}
+{"call": 16359, "smiles": "O=C(Cc1ccccc1)N1CCNCC1", "score": -1.772116780281067, "best_so_far": -0.0064347474835813046}
+{"call": 16360, "smiles": "Cc1ccccc1CN1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.4246257543563843, "best_so_far": -0.0064347474835813046}
+{"call": 16361, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4531315565109253, "best_so_far": -0.0064347474835813046}
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+{"call": 16380, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6296789050102234, "best_so_far": -0.0064347474835813046}
+{"call": 16381, "smiles": "Cc1nnc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)s1", "score": -0.8853231072425842, "best_so_far": -0.0064347474835813046}
+{"call": 16382, "smiles": "Cc1nnc(NC(=O)[C@H]2CC[C@@H](c3ccc(Cl)cc3)C2)s1", "score": -0.6871634125709534, "best_so_far": -0.0064347474835813046}
+{"call": 16383, "smiles": "Cn1cc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.2308729887008667, "best_so_far": -0.0064347474835813046}
+{"call": 16384, "smiles": "Cc1nsc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)n1", "score": -0.7867391109466553, "best_so_far": -0.0064347474835813046}
+{"call": 16385, "smiles": "O=C(Nc1nc2ccccc2s1)[C@@H]1CC[NH+](C2CCCCC2)C1", "score": -0.9349843263626099, "best_so_far": -0.0064347474835813046}
+{"call": 16386, "smiles": "O=C(Nc1nc2ccccc2s1)[C@@H]1CC[NH+](C2CCCCC2)C1", "score": -0.872951328754425, "best_so_far": -0.0064347474835813046}
+{"call": 16387, "smiles": "O=C(Nc1nc2ccccc2s1)[C@@H]1CC[C@H](C2CCCCC2)C1", "score": -0.8441184759140015, "best_so_far": -0.0064347474835813046}
+{"call": 16388, "smiles": "O=C(Nc1nc2ccccc2s1)[C@@H]1CC[NH+](C2CCCCC2)C1", "score": -0.8892010450363159, "best_so_far": -0.0064347474835813046}
+{"call": 16389, "smiles": "Nc1ccc2cc(CC(=O)N3CCN(c4ccccc4)CC3)ccc2c1", "score": -0.8637487292289734, "best_so_far": -0.0064347474835813046}
+{"call": 16390, "smiles": "O=C(Cc1ccc2c(c1)OCCCO2)N1CCN(c2ccccc2)CC1", "score": -1.0776479244232178, "best_so_far": -0.0064347474835813046}
+{"call": 16391, "smiles": "CC(O)=Nc1cccc(CC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.177828311920166, "best_so_far": -0.0064347474835813046}
+{"call": 16392, "smiles": "Cc1ccc2cc(CC(=O)N3CCN(c4ccccc4)CC3)ccc2c1", "score": -0.9041054844856262, "best_so_far": -0.0064347474835813046}
+{"call": 16393, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(Cl)c1", "score": -1.077496886253357, "best_so_far": -0.0064347474835813046}
+{"call": 16394, "smiles": "O=C1CN(c2ccc(NC(=O)C3CCCCC3)cn2)CCN1", "score": -1.187547206878662, "best_so_far": -0.0064347474835813046}
+{"call": 16395, "smiles": "c1ccc(N2CC[NH+](Cc3nncn3C3CCCCC3)CC2)cc1", "score": -1.1813446283340454, "best_so_far": -0.0064347474835813046}
+{"call": 16396, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0233564376831055, "best_so_far": -0.0064347474835813046}
+{"call": 16397, "smiles": "Cn1cc(C(=O)Nc2ccc(Br)cc2)c(-c2cccs2)n1", "score": -0.9937551021575928, "best_so_far": -0.0064347474835813046}
+{"call": 16398, "smiles": "COc1ccc(OCC(=O)N2CCc3ccc(F)cc3C2)cc1", "score": -1.2067831754684448, "best_so_far": -0.0064347474835813046}
+{"call": 16399, "smiles": "CCC[NH+]1CCN(C(=O)N2CCc3cnn(C(C)C)c3C2)CC1", "score": -0.7689796686172485, "best_so_far": -0.0064347474835813046}
+{"call": 16400, "smiles": "CCC(=O)N1CC[C@H](NC(=O)Cc2ccc(Br)cc2)C1", "score": -1.4406965970993042, "best_so_far": -0.0064347474835813046}
+{"call": 16401, "smiles": "O=C(Nc1ccc(O)cc1F)c1cccnc1N1CCOCC1", "score": -1.0001671314239502, "best_so_far": -0.0064347474835813046}
+{"call": 16402, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.1265307664871216, "best_so_far": -0.0064347474835813046}
+{"call": 16403, "smiles": "CC1(C)CC[C@H](NC(=O)c2ccc(-n3cccn3)cc2)C1", "score": -1.4639331102371216, "best_so_far": -0.0064347474835813046}
+{"call": 16404, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3ncon3)cc2)cc1", "score": -1.2597947120666504, "best_so_far": -0.0064347474835813046}
+{"call": 16405, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1", "score": -1.1226125955581665, "best_so_far": -0.0064347474835813046}
+{"call": 16406, "smiles": "Cc1ccc(CCC(=O)Nc2ccc(C#N)cc2)cc1", "score": -1.5726423263549805, "best_so_far": -0.0064347474835813046}
+{"call": 16407, "smiles": "Fc1ccc(NCc2ccc(N3CCCCC3)cc2)cc1Cl", "score": -0.9652107357978821, "best_so_far": -0.0064347474835813046}
+{"call": 16408, "smiles": "[NH3+][C@@H]1CCCN(C(=O)Nc2ccc(-c3ccccc3Cl)cc2)C1", "score": -0.9677718877792358, "best_so_far": -0.0064347474835813046}
+{"call": 16409, "smiles": "Cc1cc(O)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.3614119291305542, "best_so_far": -0.0064347474835813046}
+{"call": 16410, "smiles": "O=C(CCc1cccnc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.507122278213501, "best_so_far": -0.0064347474835813046}
+{"call": 16411, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2cccc(Br)c2)cn1", "score": -1.041388750076294, "best_so_far": -0.0064347474835813046}
+{"call": 16412, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.5838095545768738, "best_so_far": -0.0064347474835813046}
+{"call": 16413, "smiles": "Cc1cc(NC(=O)N2CCC[C@H]2c2cccs2)ccc1F", "score": -1.1226202249526978, "best_so_far": -0.0064347474835813046}
+{"call": 16414, "smiles": "C[NH+]1CCCCC[C@@H]1C(=O)N[C@@H]1CCN(c2cccc(F)c2)C1", "score": -1.008447289466858, "best_so_far": -0.0064347474835813046}
+{"call": 16415, "smiles": "CC(N)C(C)(C)NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.1964178085327148, "best_so_far": -0.0064347474835813046}
+{"call": 16416, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -1.1263540983200073, "best_so_far": -0.0064347474835813046}
+{"call": 16417, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cn1", "score": -0.9695314168930054, "best_so_far": -0.0064347474835813046}
+{"call": 16418, "smiles": "O=C(c1ccc(I)cc1)N1CCCC(C(O)=NCc2ccccc2)C1", "score": -1.0889866352081299, "best_so_far": -0.0064347474835813046}
+{"call": 16419, "smiles": "CC(C)([NH3+])C(=O)NCCc1ccc(-c2ccccc2)cc1", "score": -1.5232293605804443, "best_so_far": -0.0064347474835813046}
+{"call": 16420, "smiles": "O=C(C[NH+]1CCC[C@H](c2ccccc2)C1)Nc1ccccc1F", "score": -1.3125861883163452, "best_so_far": -0.0064347474835813046}
+{"call": 16421, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.0050536394119263, "best_so_far": -0.0064347474835813046}
+{"call": 16422, "smiles": "Fc1ccc(C[C@H]2CCC[NH+](Cc3ccc(F)cc3)C2)cc1", "score": -1.265932559967041, "best_so_far": -0.0064347474835813046}
+{"call": 16423, "smiles": "CC(C)CC(=O)N[C@H]1CCC[NH+](Cc2cccc(Br)c2)C1", "score": -1.4009277820587158, "best_so_far": -0.0064347474835813046}
+{"call": 16424, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2348116636276245, "best_so_far": -0.0064347474835813046}
+{"call": 16425, "smiles": "O=C(c1cc(Br)ccc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.8705159425735474, "best_so_far": -0.0064347474835813046}
+{"call": 16426, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.35768139362335205, "best_so_far": -0.0064347474835813046}
+{"call": 16427, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1", "score": -0.7989689707756042, "best_so_far": -0.0064347474835813046}
+{"call": 16428, "smiles": "Cc1cc(O)ccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1", "score": -0.8383152484893799, "best_so_far": -0.0064347474835813046}
+{"call": 16429, "smiles": "CC(C)[NH+]1CCCN(C(=O)NC2CCC(C)(C)CC2)CC1", "score": -1.2358583211898804, "best_so_far": -0.0064347474835813046}
+{"call": 16430, "smiles": "CC(C)C1CCN(C(=O)CCC(=O)NC2CCOCC2)CC1", "score": -1.3841705322265625, "best_so_far": -0.0064347474835813046}
+{"call": 16431, "smiles": "CC(C)[NH+]1CCN(C(=O)NCCC2CCC2)CC1", "score": -1.5679503679275513, "best_so_far": -0.0064347474835813046}
+{"call": 16432, "smiles": "CC(C)[NH+]1CCC([NH+]2CCCN(C(=O)c3ccco3)CC2)CC1", "score": -1.2235897779464722, "best_so_far": -0.0064347474835813046}
+{"call": 16433, "smiles": "Cc1cc(S(=O)(=O)N2CCCCC2)n(Cc2ccc(F)cc2)n1", "score": -0.9922325015068054, "best_so_far": -0.0064347474835813046}
+{"call": 16434, "smiles": "Clc1ccc(C[NH2+][C@H]2CCC[C@@H](c3ccc(Br)cc3)C2)cc1", "score": -1.0844039916992188, "best_so_far": -0.0064347474835813046}
+{"call": 16435, "smiles": "Cc1cc(NCc2ccc(N)cc2)ccc1N1CCCCC1", "score": -1.3605400323867798, "best_so_far": -0.0064347474835813046}
+{"call": 16436, "smiles": "Cc1cc(NCc2ccc(N3CCCCC3)cc2)ccc1F", "score": -1.1878254413604736, "best_so_far": -0.0064347474835813046}
+{"call": 16437, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.0386812686920166, "best_so_far": -0.0064347474835813046}
+{"call": 16438, "smiles": "Cc1ccccc1C(=O)N1CCC(Cc2ccc(N)cc2)CC1", "score": -1.0851112604141235, "best_so_far": -0.0064347474835813046}
+{"call": 16439, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.0435141324996948, "best_so_far": -0.0064347474835813046}
+{"call": 16440, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1F", "score": -0.9733685255050659, "best_so_far": -0.0064347474835813046}
+{"call": 16441, "smiles": "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(Cl)cc1", "score": -1.4227808713912964, "best_so_far": -0.0064347474835813046}
+{"call": 16442, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -0.9975660443305969, "best_so_far": -0.0064347474835813046}
+{"call": 16443, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.1805381774902344, "best_so_far": -0.0064347474835813046}
+{"call": 16444, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1683990955352783, "best_so_far": -0.0064347474835813046}
+{"call": 16445, "smiles": "O=C(Nc1ccc(Br)cc1)C(=O)Nc1cccc(I)c1", "score": -1.186299204826355, "best_so_far": -0.0064347474835813046}
+{"call": 16446, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(F)cc2)C1", "score": -1.3402159214019775, "best_so_far": -0.0064347474835813046}
+{"call": 16447, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1c[nH]c2ccccc12", "score": -0.9003613591194153, "best_so_far": -0.0064347474835813046}
+{"call": 16448, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.053071141242981, "best_so_far": -0.0064347474835813046}
+{"call": 16449, "smiles": "Nc1ccc(-c2ccc(C(=O)Nc3ccccc3F)nn2)cc1", "score": -0.9347429275512695, "best_so_far": -0.0064347474835813046}
+{"call": 16450, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7933068871498108, "best_so_far": -0.0064347474835813046}
+{"call": 16451, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2cccc(Br)c2)no1", "score": -1.1161969900131226, "best_so_far": -0.0064347474835813046}
+{"call": 16452, "smiles": "C[C@@H](CCc1ccc(F)cc1)NC(=O)c1ccc(Cl)cn1", "score": -1.0305713415145874, "best_so_far": -0.0064347474835813046}
+{"call": 16453, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.190678358078003, "best_so_far": -0.0064347474835813046}
+{"call": 16454, "smiles": "C[C@H](CC(=O)Nc1ccc(Br)cc1)Oc1ccc(F)cc1", "score": -1.359598994255066, "best_so_far": -0.0064347474835813046}
+{"call": 16455, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCOC3=O)cc2)CC1", "score": -1.2325212955474854, "best_so_far": -0.0064347474835813046}
+{"call": 16456, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1805866956710815, "best_so_far": -0.0064347474835813046}
+{"call": 16457, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -0.9629766345024109, "best_so_far": -0.0064347474835813046}
+{"call": 16458, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.69014972448349, "best_so_far": -0.0064347474835813046}
+{"call": 16459, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)c3ccc4nc(C)sc4c3)CC2)c1", "score": -0.2685302793979645, "best_so_far": -0.0064347474835813046}
+{"call": 16460, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(Br)cc2Cl)CC1", "score": -0.5209242105484009, "best_so_far": -0.0064347474835813046}
+{"call": 16461, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.1878114938735962, "best_so_far": -0.0064347474835813046}
+{"call": 16462, "smiles": "CC1(C)CC[C@H]1C(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1", "score": -1.0486488342285156, "best_so_far": -0.0064347474835813046}
+{"call": 16463, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ncccc1F", "score": -0.9783375263214111, "best_so_far": -0.0064347474835813046}
+{"call": 16464, "smiles": "O=C(N[C@H]1C[C@H](O)C1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.2830923795700073, "best_so_far": -0.0064347474835813046}
+{"call": 16465, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2O)CC1", "score": -0.7814463376998901, "best_so_far": -0.0064347474835813046}
+{"call": 16466, "smiles": "Nc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0455384254455566, "best_so_far": -0.0064347474835813046}
+{"call": 16467, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1925079822540283, "best_so_far": -0.0064347474835813046}
+{"call": 16468, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(O)c1", "score": -1.2273986339569092, "best_so_far": -0.0064347474835813046}
+{"call": 16469, "smiles": "Cc1cc(Cl)ccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1", "score": -0.6570771336555481, "best_so_far": -0.0064347474835813046}
+{"call": 16470, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(Cl)cc2F)CC1", "score": -0.5209986567497253, "best_so_far": -0.0064347474835813046}
+{"call": 16471, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.5883749127388, "best_so_far": -0.0064347474835813046}
+{"call": 16472, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.36022520065307617, "best_so_far": -0.0064347474835813046}
+{"call": 16473, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6614431142807007, "best_so_far": -0.0064347474835813046}
+{"call": 16474, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4cc(F)ccc4O)CC3)cc2s1", "score": -0.253831148147583, "best_so_far": -0.0064347474835813046}
+{"call": 16475, "smiles": "O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "score": -0.5335744023323059, "best_so_far": -0.0064347474835813046}
+{"call": 16476, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6401688456535339, "best_so_far": -0.0064347474835813046}
+{"call": 16477, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2n[nH]nc2c1", "score": -0.7148309350013733, "best_so_far": -0.0064347474835813046}
+{"call": 16478, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ncc2c1", "score": -0.8597323894500732, "best_so_far": -0.0064347474835813046}
+{"call": 16479, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8339139223098755, "best_so_far": -0.0064347474835813046}
+{"call": 16480, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1c[nH]c2cccnc12", "score": -0.7993062734603882, "best_so_far": -0.0064347474835813046}
+{"call": 16481, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1253204345703125, "best_so_far": -0.0064347474835813046}
+{"call": 16482, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Cl)c1", "score": -1.0304499864578247, "best_so_far": -0.0064347474835813046}
+{"call": 16483, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.1577509641647339, "best_so_far": -0.0064347474835813046}
+{"call": 16484, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(F)cc2)cc1", "score": -1.388188362121582, "best_so_far": -0.0064347474835813046}
+{"call": 16485, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.0615025758743286, "best_so_far": -0.0064347474835813046}
+{"call": 16486, "smiles": "O=C1C[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2)CCN1", "score": -1.3899223804473877, "best_so_far": -0.0064347474835813046}
+{"call": 16487, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)n1", "score": -1.0155389308929443, "best_so_far": -0.0064347474835813046}
+{"call": 16488, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(Cl)c1", "score": -1.0393290519714355, "best_so_far": -0.0064347474835813046}
+{"call": 16489, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)c3ccc4oc(C)nc4c3)CC2)c1", "score": -0.490764856338501, "best_so_far": -0.0064347474835813046}
+{"call": 16490, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4cc(F)ccc4F)CC3)cc2[nH]1", "score": -0.20018929243087769, "best_so_far": -0.0064347474835813046}
+{"call": 16491, "smiles": "Cc1ccc(F)c(N2CCN(C(=O)c3ccc4oc(C)nc4c3)CC2)c1", "score": -0.40158745646476746, "best_so_far": -0.0064347474835813046}
+{"call": 16492, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4cc(F)ccc4F)CC3)ccc2o1", "score": -0.3560098111629486, "best_so_far": -0.0064347474835813046}
+{"call": 16493, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.662111759185791, "best_so_far": -0.0064347474835813046}
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+{"call": 16618, "smiles": "O=CNC1CCC(c2ccc3c(c2)CCCC3)C1", "score": -1.4097009897232056, "best_so_far": -0.0064347474835813046}
+{"call": 16619, "smiles": "O=CNCc1ccc2c(c1)CCCC2", "score": -1.7548357248306274, "best_so_far": -0.0064347474835813046}
+{"call": 16620, "smiles": "NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.464375376701355, "best_so_far": -0.0064347474835813046}
+{"call": 16621, "smiles": "Fc1ccccc1", "score": -2.098660707473755, "best_so_far": -0.0064347474835813046}
+{"call": 16622, "smiles": "Fc1ccccc1", "score": -2.098660945892334, "best_so_far": -0.0064347474835813046}
+{"call": 16623, "smiles": "NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.6127746105194092, "best_so_far": -0.0064347474835813046}
+{"call": 16624, "smiles": "NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.4585992097854614, "best_so_far": -0.0064347474835813046}
+{"call": 16625, "smiles": "NC(=O)[C@@H]1CCC(c2ccc(F)cc2)C1", "score": -1.5203841924667358, "best_so_far": -0.0064347474835813046}
+{"call": 16626, "smiles": "NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.6118264198303223, "best_so_far": -0.0064347474835813046}
+{"call": 16627, "smiles": "NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.4606916904449463, "best_so_far": -0.0064347474835813046}
+{"call": 16628, "smiles": "NC=O", "score": -2.3322482109069824, "best_so_far": -0.0064347474835813046}
+{"call": 16629, "smiles": "NC=O", "score": -2.361722946166992, "best_so_far": -0.0064347474835813046}
+{"call": 16630, "smiles": "NC=O", "score": -2.332247734069824, "best_so_far": -0.0064347474835813046}
+{"call": 16631, "smiles": "O=CN[C@H]1CCNC1=O", "score": -1.9860081672668457, "best_so_far": -0.0064347474835813046}
+{"call": 16632, "smiles": "CCCCNC(=O)CNC(=O)c1ccc2c(c1)OCCO2", "score": -1.5674535036087036, "best_so_far": -0.0064347474835813046}
+{"call": 16633, "smiles": "O=CCNC(=O)c1ccc2c(c1)OCCO2", "score": -1.6809754371643066, "best_so_far": -0.0064347474835813046}
+{"call": 16634, "smiles": "O=CCNC(=O)c1ccc2c(c1)OCCO2", "score": -1.6934292316436768, "best_so_far": -0.0064347474835813046}
+{"call": 16635, "smiles": "O=CCNC(=O)c1ccc2c(c1)OCCO2", "score": -1.6933743953704834, "best_so_far": -0.0064347474835813046}
+{"call": 16636, "smiles": "NC(=O)c1ccc2c(c1)CCCC2", "score": -1.7221307754516602, "best_so_far": -0.0064347474835813046}
+{"call": 16637, "smiles": "NC(=O)c1ccc2c(c1)CCCC2", "score": -1.719740629196167, "best_so_far": -0.0064347474835813046}
+{"call": 16638, "smiles": "NC(=O)c1ccc2c(c1)CCCC2", "score": -1.7194916009902954, "best_so_far": -0.0064347474835813046}
+{"call": 16639, "smiles": "CNC(=O)c1ccc2c(c1)CCCC2", "score": -1.6990634202957153, "best_so_far": -0.0064347474835813046}
+{"call": 16640, "smiles": "NC(=O)c1ccc2c(c1)CCCN2", "score": -1.686145544052124, "best_so_far": -0.0064347474835813046}
+{"call": 16641, "smiles": "NC(=O)c1ccc2c(c1)CCCN2", "score": -1.6861610412597656, "best_so_far": -0.0064347474835813046}
+{"call": 16642, "smiles": "NC(=O)c1ccc2c(c1)CCCN2", "score": -1.6854712963104248, "best_so_far": -0.0064347474835813046}
+{"call": 16643, "smiles": "NC(=O)c1ccc2c(c1)CCCN2", "score": -1.6854709386825562, "best_so_far": -0.0064347474835813046}
+{"call": 16644, "smiles": "O=C(NCC1CCCCC1)c1ccccc1", "score": -1.7516531944274902, "best_so_far": -0.0064347474835813046}
+{"call": 16645, "smiles": "c1nn[n-]n1", "score": -2.196218729019165, "best_so_far": -0.0064347474835813046}
+{"call": 16646, "smiles": "CNC(=O)c1ccccc1", "score": -1.9662729501724243, "best_so_far": -0.0064347474835813046}
+{"call": 16647, "smiles": "CNC(=O)c1ccccc1", "score": -1.9662724733352661, "best_so_far": -0.0064347474835813046}
+{"call": 16648, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1", "score": -1.1136096715927124, "best_so_far": -0.0064347474835813046}
+{"call": 16649, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(C[C@H]2CCCCO2)CC1", "score": -1.0530951023101807, "best_so_far": -0.0064347474835813046}
+{"call": 16650, "smiles": "Cc1nc(COc2ccc(F)cc2)cc(-c2ccccc2)n1", "score": -1.1673048734664917, "best_so_far": -0.0064347474835813046}
+{"call": 16651, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1568195819854736, "best_so_far": -0.0064347474835813046}
+{"call": 16652, "smiles": "CC(=O)N1CC[NH+](Cc2ccc(C(=O)[O-])cc2)C[C@H]1C", "score": -1.2644819021224976, "best_so_far": -0.0064347474835813046}
+{"call": 16653, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.2344657182693481, "best_so_far": -0.0064347474835813046}
+{"call": 16654, "smiles": "O=C(NCc1ccc(Br)cc1)Nc1ccccc1", "score": -1.5740413665771484, "best_so_far": -0.0064347474835813046}
+{"call": 16655, "smiles": "O=C(NC1CCCCC1)[C@H]1CC(=O)N(c2ccccc2F)C1", "score": -1.05079984664917, "best_so_far": -0.0064347474835813046}
+{"call": 16656, "smiles": "N#Cc1ccc(NC(=O)c2ccc(N3CCCC3)cc2)cc1", "score": -1.3358913660049438, "best_so_far": -0.0064347474835813046}
+{"call": 16657, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3285621404647827, "best_so_far": -0.0064347474835813046}
+{"call": 16658, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.0055514574050903, "best_so_far": -0.0064347474835813046}
+{"call": 16659, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.2309192419052124, "best_so_far": -0.0064347474835813046}
+{"call": 16660, "smiles": "Nc1ccc(-c2ccc(NC(=O)c3ccccc3)cc2)c(F)c1", "score": -1.0587782859802246, "best_so_far": -0.0064347474835813046}
+{"call": 16661, "smiles": "CC1CC[NH+](Cc2ccc(CN3CC[NH+](C)CC3)cc2)CC1", "score": -1.4513908624649048, "best_so_far": -0.0064347474835813046}
+{"call": 16662, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.0084463357925415, "best_so_far": -0.0064347474835813046}
+{"call": 16663, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)[nH]1", "score": -1.0956933498382568, "best_so_far": -0.0064347474835813046}
+{"call": 16664, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.6182265281677246, "best_so_far": -0.0064347474835813046}
+{"call": 16665, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.9185492396354675, "best_so_far": -0.0064347474835813046}
+{"call": 16666, "smiles": "C[C@H](NC(=O)Cc1ccccc1)[C@@H](O)c1ccc(Br)cc1", "score": -1.388469934463501, "best_so_far": -0.0064347474835813046}
+{"call": 16667, "smiles": "C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1F", "score": -1.1246025562286377, "best_so_far": -0.0064347474835813046}
+{"call": 16668, "smiles": "O=C(COc1ccccc1)N1CCN(c2ccc(Br)cc2)CC1", "score": -1.2797256708145142, "best_so_far": -0.0064347474835813046}
+{"call": 16669, "smiles": "O=C(NCc1cccc(F)c1)N1CCC2(CCOCC2)C1", "score": -1.5414574146270752, "best_so_far": -0.0064347474835813046}
+{"call": 16670, "smiles": "O=C(NCCCc1c[nH]c2ccccc12)c1ccc(O)cc1[O-]", "score": -1.2140434980392456, "best_so_far": -0.0064347474835813046}
+{"call": 16671, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(O)cc2)cc1", "score": -1.1883245706558228, "best_so_far": -0.0064347474835813046}
+{"call": 16672, "smiles": "NC(=O)CCCC(=O)NCc1ccc(N2CCCCC2)cc1", "score": -1.5218034982681274, "best_so_far": -0.0064347474835813046}
+{"call": 16673, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccon2)CC1", "score": -1.0981961488723755, "best_so_far": -0.0064347474835813046}
+{"call": 16674, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0728304386138916, "best_so_far": -0.0064347474835813046}
+{"call": 16675, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846774578094482, "best_so_far": -0.0064347474835813046}
+{"call": 16676, "smiles": "Nc1ccc(-c2ccccc2)c(OCc2ccc(Cl)cc2)c1", "score": -1.1863092184066772, "best_so_far": -0.0064347474835813046}
+{"call": 16677, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1276633739471436, "best_so_far": -0.0064347474835813046}
+{"call": 16678, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1cccc(Cl)c1", "score": -1.19453763961792, "best_so_far": -0.0064347474835813046}
+{"call": 16679, "smiles": "CCC(CCN1CCCN=C1O)CNCc1ccc(Br)cc1", "score": -1.2041789293289185, "best_so_far": -0.0064347474835813046}
+{"call": 16680, "smiles": "O=C([C@H]1CCCC[C@H]1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.008651614189148, "best_so_far": -0.0064347474835813046}
+{"call": 16681, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)C1)C1CCCCC1", "score": -0.8908560872077942, "best_so_far": -0.0064347474835813046}
+{"call": 16682, "smiles": "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.0290266275405884, "best_so_far": -0.0064347474835813046}
+{"call": 16683, "smiles": "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.1532331705093384, "best_so_far": -0.0064347474835813046}
+{"call": 16684, "smiles": "COc1ccc(N2CCN(C(=O)C3CC[NH+](C)CC3)CC2)cc1", "score": -1.2257853746414185, "best_so_far": -0.0064347474835813046}
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+{"call": 16686, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -1.1154342889785767, "best_so_far": -0.0064347474835813046}
+{"call": 16687, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8504511117935181, "best_so_far": -0.0064347474835813046}
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+{"call": 16689, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)s1", "score": -1.0917218923568726, "best_so_far": -0.0064347474835813046}
+{"call": 16690, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8068509697914124, "best_so_far": -0.0064347474835813046}
+{"call": 16691, "smiles": "O=C(Nc1cc(I)ccc1F)c1cccc(-c2ccccc2)c1", "score": -0.9068307280540466, "best_so_far": -0.0064347474835813046}
+{"call": 16692, "smiles": "CN1CC[C@H](NC(=O)c2ccc(N3CCCCC3)cc2)C1=O", "score": -1.2404543161392212, "best_so_far": -0.0064347474835813046}
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+{"call": 16694, "smiles": "Cc1ccc(Br)cc1CNC(=O)N1CCCC2(CCC2)C1", "score": -1.0991649627685547, "best_so_far": -0.0064347474835813046}
+{"call": 16695, "smiles": "Nc1nc(Cl)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.6399931907653809, "best_so_far": -0.0064347474835813046}
+{"call": 16696, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)c(F)c1", "score": -1.0757358074188232, "best_so_far": -0.0064347474835813046}
+{"call": 16697, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](C[C@@H]2CCCC[C@H]2O)CC1", "score": -1.0417033433914185, "best_so_far": -0.0064347474835813046}
+{"call": 16698, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9653201103210449, "best_so_far": -0.0064347474835813046}
+{"call": 16699, "smiles": "O=C(c1ccccc1O)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -1.0325509309768677, "best_so_far": -0.0064347474835813046}
+{"call": 16700, "smiles": "O=C(Nc1ccc(F)cn1)c1ccc(N2CCCC2=O)cc1", "score": -1.119519829750061, "best_so_far": -0.0064347474835813046}
+{"call": 16701, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.1378093957901, "best_so_far": -0.0064347474835813046}
+{"call": 16702, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(F)c1", "score": -1.0205943584442139, "best_so_far": -0.0064347474835813046}
+{"call": 16703, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.039096474647522, "best_so_far": -0.0064347474835813046}
+{"call": 16704, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1F", "score": -0.9769477248191833, "best_so_far": -0.0064347474835813046}
+{"call": 16705, "smiles": "Nc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.1881499290466309, "best_so_far": -0.0064347474835813046}
+{"call": 16706, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2F)cc1)c1ccccc1", "score": -1.0390528440475464, "best_so_far": -0.0064347474835813046}
+{"call": 16707, "smiles": "CC1CN(Cc2ccc(Nc3ccccc3)cc2)CC(C)N1", "score": -1.5134477615356445, "best_so_far": -0.0064347474835813046}
+{"call": 16708, "smiles": "COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1C", "score": -1.1079007387161255, "best_so_far": -0.0064347474835813046}
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+{"call": 16710, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1151046752929688, "best_so_far": -0.0064347474835813046}
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+{"call": 16712, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.8628867864608765, "best_so_far": -0.0064347474835813046}
+{"call": 16713, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cccc(F)c1F", "score": -0.7670632600784302, "best_so_far": -0.0064347474835813046}
+{"call": 16714, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8026551008224487, "best_so_far": -0.0064347474835813046}
+{"call": 16715, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.7264106273651123, "best_so_far": -0.0064347474835813046}
+{"call": 16716, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617148637771606, "best_so_far": -0.0064347474835813046}
+{"call": 16717, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1CCCC[C@@H]1O", "score": -1.1161987781524658, "best_so_far": -0.0064347474835813046}
+{"call": 16718, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.129731297492981, "best_so_far": -0.0064347474835813046}
+{"call": 16719, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.301232099533081, "best_so_far": -0.0064347474835813046}
+{"call": 16720, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1Cl", "score": -0.7209919691085815, "best_so_far": -0.0064347474835813046}
+{"call": 16721, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Br", "score": -0.6981644630432129, "best_so_far": -0.0064347474835813046}
+{"call": 16722, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7887012362480164, "best_so_far": -0.0064347474835813046}
+{"call": 16723, "smiles": "O=C(Cc1ccc(Br)c(O)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6965135335922241, "best_so_far": -0.0064347474835813046}
+{"call": 16724, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(N2CCCCC2)nc1", "score": -0.9549505710601807, "best_so_far": -0.0064347474835813046}
+{"call": 16725, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(F)c1", "score": -0.9691228866577148, "best_so_far": -0.0064347474835813046}
+{"call": 16726, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccn(C2CCCCC2)n1", "score": -0.8355840444564819, "best_so_far": -0.0064347474835813046}
+{"call": 16727, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.7651132345199585, "best_so_far": -0.0064347474835813046}
+{"call": 16728, "smiles": "C[C@@H]1C[C@@H](C(=O)NC2C[NH+](C3CCCCC3)C2)C[C@H](C)O1", "score": -1.3048572540283203, "best_so_far": -0.0064347474835813046}
+{"call": 16729, "smiles": "Cc1ccc(C(=O)NC2C[NH+](C3CCCCC3)C2)cc1Cl", "score": -0.9876846671104431, "best_so_far": -0.0064347474835813046}
+{"call": 16730, "smiles": "Cc1cc(C(=O)NC2CC(C3CCCCC3)C2)ccc1Cl", "score": -0.9507689476013184, "best_so_far": -0.0064347474835813046}
+{"call": 16731, "smiles": "CC1(C)C[C@H](C(=O)NC2C[NH+](C3CCCCC3)C2)CCO1", "score": -1.5173544883728027, "best_so_far": -0.0064347474835813046}
+{"call": 16732, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0575252771377563, "best_so_far": -0.0064347474835813046}
+{"call": 16733, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1cccc(F)c1", "score": -1.2971714735031128, "best_so_far": -0.0064347474835813046}
+{"call": 16734, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.1393373012542725, "best_so_far": -0.0064347474835813046}
+{"call": 16735, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1cccc(O)c1", "score": -1.405287265777588, "best_so_far": -0.0064347474835813046}
+{"call": 16736, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccncc3C)CC2)cc1", "score": -1.2219549417495728, "best_so_far": -0.0064347474835813046}
+{"call": 16737, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9107016921043396, "best_so_far": -0.0064347474835813046}
+{"call": 16738, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0320665836334229, "best_so_far": -0.0064347474835813046}
+{"call": 16739, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)nc1", "score": -1.0010228157043457, "best_so_far": -0.0064347474835813046}
+{"call": 16740, "smiles": "Cc1ccc(Cl)cc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1466693878173828, "best_so_far": -0.0064347474835813046}
+{"call": 16741, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.1556849479675293, "best_so_far": -0.0064347474835813046}
+{"call": 16742, "smiles": "OC1(Nc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1", "score": -1.548534870147705, "best_so_far": -0.0064347474835813046}
+{"call": 16743, "smiles": "Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccc(Br)cc1", "score": -0.8549838662147522, "best_so_far": -0.0064347474835813046}
+{"call": 16744, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.8104947209358215, "best_so_far": -0.0064347474835813046}
+{"call": 16745, "smiles": "O=C(Cc1ccc(F)c(Br)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7281096577644348, "best_so_far": -0.0064347474835813046}
+{"call": 16746, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5980992317199707, "best_so_far": -0.0064347474835813046}
+{"call": 16747, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.7236441373825073, "best_so_far": -0.0064347474835813046}
+{"call": 16748, "smiles": "O=C(Cc1ccc(F)c(Br)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7327036261558533, "best_so_far": -0.0064347474835813046}
+{"call": 16749, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352338433265686, "best_so_far": -0.0064347474835813046}
+{"call": 16750, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8489178419113159, "best_so_far": -0.0064347474835813046}
+{"call": 16751, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6728696823120117, "best_so_far": -0.0064347474835813046}
+{"call": 16752, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(C)c3)CC2)cc1", "score": -0.9593407511711121, "best_so_far": -0.0064347474835813046}
+{"call": 16753, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8504477143287659, "best_so_far": -0.0064347474835813046}
+{"call": 16754, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.6885663866996765, "best_so_far": -0.0064347474835813046}
+{"call": 16755, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8504427075386047, "best_so_far": -0.0064347474835813046}
+{"call": 16756, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8071039319038391, "best_so_far": -0.0064347474835813046}
+{"call": 16757, "smiles": "O=C(N[C@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(F)cc1O", "score": -1.0843546390533447, "best_so_far": -0.0064347474835813046}
+{"call": 16758, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9429614543914795, "best_so_far": -0.0064347474835813046}
+{"call": 16759, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1Cl", "score": -0.6666431427001953, "best_so_far": -0.0064347474835813046}
+{"call": 16760, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.8236850500106812, "best_so_far": -0.0064347474835813046}
+{"call": 16761, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H]([NH+]3CCCCC3)C2)c(F)c1", "score": -0.9598473906517029, "best_so_far": -0.0064347474835813046}
+{"call": 16762, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.8637419939041138, "best_so_far": -0.0064347474835813046}
+{"call": 16763, "smiles": "Cc1ccc(F)c(NC(=O)N2CCC[C@@H]([NH+]3CCCCC3)C2)c1", "score": -0.9716519713401794, "best_so_far": -0.0064347474835813046}
+{"call": 16764, "smiles": "Nc1c(Cl)cccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.7396149635314941, "best_so_far": -0.0064347474835813046}
+{"call": 16765, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cccc(O)c1F", "score": -0.9041243195533752, "best_so_far": -0.0064347474835813046}
+{"call": 16766, "smiles": "Cc1cccc(C(=O)N[C@@H]2CCO[C@@H](C3CCCCC3)C2)c1F", "score": -1.105897068977356, "best_so_far": -0.0064347474835813046}
+{"call": 16767, "smiles": "Cc1cccc(C(=O)N[C@@H]2CCO[C@@H](C3CCCCC3)C2)c1F", "score": -1.0179895162582397, "best_so_far": -0.0064347474835813046}
+{"call": 16768, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.822212278842926, "best_so_far": -0.0064347474835813046}
+{"call": 16769, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6646151542663574, "best_so_far": -0.0064347474835813046}
+{"call": 16770, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.8882714509963989, "best_so_far": -0.0064347474835813046}
+{"call": 16771, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.736693263053894, "best_so_far": -0.0064347474835813046}
+{"call": 16772, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1Cl", "score": -0.6702505350112915, "best_so_far": -0.0064347474835813046}
+{"call": 16773, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9509766101837158, "best_so_far": -0.0064347474835813046}
+{"call": 16774, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)n1", "score": -0.8568170666694641, "best_so_far": -0.0064347474835813046}
+{"call": 16775, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.0210074186325073, "best_so_far": -0.0064347474835813046}
+{"call": 16776, "smiles": "Nc1cc(I)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -0.9335241317749023, "best_so_far": -0.0064347474835813046}
+{"call": 16777, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0540982484817505, "best_so_far": -0.0064347474835813046}
+{"call": 16778, "smiles": "O=C(Cc1ccc(Br)cc1)NC1CCC(c2ccccc2)CC1", "score": -1.1977394819259644, "best_so_far": -0.0064347474835813046}
+{"call": 16779, "smiles": "O=C(C[NH+]1CCCCCC1)NC1CCC(c2ccccc2)CC1", "score": -1.4937400817871094, "best_so_far": -0.0064347474835813046}
+{"call": 16780, "smiles": "C[NH+]1CCC[C@H](C(=O)NC2(c3ccc(Cl)cc3)CCC2)C1", "score": -1.1841973066329956, "best_so_far": -0.0064347474835813046}
+{"call": 16781, "smiles": "CC(C)[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1", "score": -1.220878005027771, "best_so_far": -0.0064347474835813046}
+{"call": 16782, "smiles": "C[C@@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1cccc(Br)c1", "score": -1.0503981113433838, "best_so_far": -0.0064347474835813046}
+{"call": 16783, "smiles": "C[C@H](CC(=O)NCc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.1837941408157349, "best_so_far": -0.0064347474835813046}
+{"call": 16784, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)o1", "score": -1.4368032217025757, "best_so_far": -0.0064347474835813046}
+{"call": 16785, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.064394235610962, "best_so_far": -0.0064347474835813046}
+{"call": 16786, "smiles": "C[C@H]1C[NH+](C2CCCCC2)CC[C@@H]1NC(=O)c1ccc(N)cc1", "score": -1.0681318044662476, "best_so_far": -0.0064347474835813046}
+{"call": 16787, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -1.0684211254119873, "best_so_far": -0.0064347474835813046}
+{"call": 16788, "smiles": "Cc1cc(CNC(=O)c2ccc3[nH]ccc3c2)ccc1Br", "score": -0.946213960647583, "best_so_far": -0.0064347474835813046}
+{"call": 16789, "smiles": "CCOc1ccc(C(=O)N[C@H]2CC[C@H]([NH3+])C2)cc1", "score": -1.6154425144195557, "best_so_far": -0.0064347474835813046}
+{"call": 16790, "smiles": "c1ccc(CN2CCC(c3noc(-c4ccccc4)n3)CC2)cc1", "score": -1.2333537340164185, "best_so_far": -0.0064347474835813046}
+{"call": 16791, "smiles": "Cc1ccc(-c2ncsc2NC(=O)c2ccn(C)n2)cc1", "score": -1.0540528297424316, "best_so_far": -0.0064347474835813046}
+{"call": 16792, "smiles": "Cc1cccc(NC(=O)c2ccccc2N2CCOCC2)c1O", "score": -1.1217708587646484, "best_so_far": -0.0064347474835813046}
+{"call": 16793, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1193740367889404, "best_so_far": -0.0064347474835813046}
+{"call": 16794, "smiles": "Sc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.3100239038467407, "best_so_far": -0.0064347474835813046}
+{"call": 16795, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0689324140548706, "best_so_far": -0.0064347474835813046}
+{"call": 16796, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)C1", "score": -1.0521230697631836, "best_so_far": -0.0064347474835813046}
+{"call": 16797, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9828454256057739, "best_so_far": -0.0064347474835813046}
+{"call": 16798, "smiles": "C[C@@H]1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.5033085346221924, "best_so_far": -0.0064347474835813046}
+{"call": 16799, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874314665794373, "best_so_far": -0.0064347474835813046}
+{"call": 16800, "smiles": "O=C(N[C@H]1CCCN(c2cccc(F)c2)C1)c1ccccc1F", "score": -1.0683367252349854, "best_so_far": -0.0064347474835813046}
+{"call": 16801, "smiles": "[2H]c1ccc(C(=O)NCC(=O)c2ccc(F)cc2)cc1", "score": -1.3257081508636475, "best_so_far": -0.0064347474835813046}
+{"call": 16802, "smiles": "Cc1ccccc1C[NH+]1CC[C@](O)(Cc2ccc(F)cc2)C1", "score": -1.4645589590072632, "best_so_far": -0.0064347474835813046}
+{"call": 16803, "smiles": "O=C(NC1Cc2ccccc2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9781518578529358, "best_so_far": -0.0064347474835813046}
+{"call": 16804, "smiles": "O=C(Nc1ccc([O-])cc1F)N1CCN(c2ccccc2)CC1", "score": -1.1664210557937622, "best_so_far": -0.0064347474835813046}
+{"call": 16805, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cn1", "score": -1.0465518236160278, "best_so_far": -0.0064347474835813046}
+{"call": 16806, "smiles": "O=S(=O)(c1ccc(OCc2ccccc2)cc1)N1CCCC1", "score": -1.5362008810043335, "best_so_far": -0.0064347474835813046}
+{"call": 16807, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0893676280975342, "best_so_far": -0.0064347474835813046}
+{"call": 16808, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.3423988819122314, "best_so_far": -0.0064347474835813046}
+{"call": 16809, "smiles": "Fc1ccc([C@H]2C[C@@H]([NH2+]Cc3ccc(Br)cc3)CCO2)cc1", "score": -1.1753804683685303, "best_so_far": -0.0064347474835813046}
+{"call": 16810, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9999702572822571, "best_so_far": -0.0064347474835813046}
+{"call": 16811, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.296979546546936, "best_so_far": -0.0064347474835813046}
+{"call": 16812, "smiles": "O=C(NCc1nc2cc(Cl)ccc2s1)c1ccc(F)cc1", "score": -0.6976122856140137, "best_so_far": -0.0064347474835813046}
+{"call": 16813, "smiles": "O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)OC2", "score": -1.571974277496338, "best_so_far": -0.0064347474835813046}
+{"call": 16814, "smiles": "Cc1n[nH]c2ccc(CNC(=O)c3ccc(O)cc3)cc12", "score": -1.0448814630508423, "best_so_far": -0.0064347474835813046}
+{"call": 16815, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(F)cc2s1", "score": -1.0401124954223633, "best_so_far": -0.0064347474835813046}
+{"call": 16816, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0875030755996704, "best_so_far": -0.0064347474835813046}
+{"call": 16817, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3Br)cc2)cc1", "score": -1.007803201675415, "best_so_far": -0.0064347474835813046}
+{"call": 16818, "smiles": "Fc1ccc([NH+]2CCCCC2)cc1", "score": -1.7894824743270874, "best_so_far": -0.0064347474835813046}
+{"call": 16819, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Br", "score": -0.9740527868270874, "best_so_far": -0.0064347474835813046}
+{"call": 16820, "smiles": "Cn1ccc(NC(=O)C2(c3ccc(Br)cc3)CCCC2)n1", "score": -1.2436668872833252, "best_so_far": -0.0064347474835813046}
+{"call": 16821, "smiles": "Cc1ccc(OCC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.4872536659240723, "best_so_far": -0.0064347474835813046}
+{"call": 16822, "smiles": "C[C@@]1(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)CC[NH2+]C1", "score": -1.162685513496399, "best_so_far": -0.0064347474835813046}
+{"call": 16823, "smiles": "O=C(CCCOc1ccc(Cl)cc1)Nc1cccc(O)c1", "score": -1.5260409116744995, "best_so_far": -0.0064347474835813046}
+{"call": 16824, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2299160957336426, "best_so_far": -0.0064347474835813046}
+{"call": 16825, "smiles": "Nc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.048552393913269, "best_so_far": -0.0064347474835813046}
+{"call": 16826, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.0854225158691406, "best_so_far": -0.0064347474835813046}
+{"call": 16827, "smiles": "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)co1", "score": -1.1113172769546509, "best_so_far": -0.0064347474835813046}
+{"call": 16828, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccccc2N2CCOCC2)c1", "score": -1.2448370456695557, "best_so_far": -0.0064347474835813046}
+{"call": 16829, "smiles": "CCCCCCCCCCC(=O)Nc1ccccc1OCC(N)=O", "score": -1.5888209342956543, "best_so_far": -0.0064347474835813046}
+{"call": 16830, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1492424011230469, "best_so_far": -0.0064347474835813046}
+{"call": 16831, "smiles": "CC(C)(C)CC(=O)Nc1ccccc1-c1nc2ccc(F)cc2[nH]1", "score": -0.7235516905784607, "best_so_far": -0.0064347474835813046}
+{"call": 16832, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172395467758179, "best_so_far": -0.0064347474835813046}
+{"call": 16833, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1O", "score": -1.0050890445709229, "best_so_far": -0.0064347474835813046}
+{"call": 16834, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.1558847427368164, "best_so_far": -0.0064347474835813046}
+{"call": 16835, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.5171401500701904, "best_so_far": -0.0064347474835813046}
+{"call": 16836, "smiles": "Cc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cn1", "score": -1.1263835430145264, "best_so_far": -0.0064347474835813046}
+{"call": 16837, "smiles": "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -1.0647497177124023, "best_so_far": -0.0064347474835813046}
+{"call": 16838, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.07502019405365, "best_so_far": -0.0064347474835813046}
+{"call": 16839, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565191507339478, "best_so_far": -0.0064347474835813046}
+{"call": 16840, "smiles": "O=C(NCc1nc2ccc(F)cc2o1)c1ccc([O-])cc1", "score": -1.0877735614776611, "best_so_far": -0.0064347474835813046}
+{"call": 16841, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(F)cc2s1", "score": -1.0275462865829468, "best_so_far": -0.0064347474835813046}
+{"call": 16842, "smiles": "Cc1ccc(C(=O)NCc2cc3ccc(F)cc3o2)cn1", "score": -1.0702848434448242, "best_so_far": -0.0064347474835813046}
+{"call": 16843, "smiles": "[NH3+]c1cccc(C(=O)NCc2ccc3c(c2)CCCN3)c1", "score": -1.1769003868103027, "best_so_far": -0.0064347474835813046}
+{"call": 16844, "smiles": "O=C(CN1C(=O)c2ccccc21)Nc1ccccc1N1CCCCC1", "score": -0.9603903889656067, "best_so_far": -0.0064347474835813046}
+{"call": 16845, "smiles": "COc1ccccc1NC(=O)Cc1cc(Cl)cc(F)c1F", "score": -0.8408947587013245, "best_so_far": -0.0064347474835813046}
+{"call": 16846, "smiles": "Cc1cc(CC(=O)Nc2ccccc2-c2nn[n-]n2)no1", "score": -1.2401782274246216, "best_so_far": -0.0064347474835813046}
+{"call": 16847, "smiles": "CC(C)(C)C(=O)Nc1ccccc1C(=O)N1CCCC1", "score": -1.3255150318145752, "best_so_far": -0.0064347474835813046}
+{"call": 16848, "smiles": "O=C(NC[C@H](O)Cc1ccc(O)cc1)c1ccc(Br)cc1", "score": -1.4040908813476562, "best_so_far": -0.0064347474835813046}
+{"call": 16849, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0709540843963623, "best_so_far": -0.0064347474835813046}
+{"call": 16850, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.1133323907852173, "best_so_far": -0.0064347474835813046}
+{"call": 16851, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9758743643760681, "best_so_far": -0.0064347474835813046}
+{"call": 16852, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.1535899639129639, "best_so_far": -0.0064347474835813046}
+{"call": 16853, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Br", "score": -0.9839887022972107, "best_so_far": -0.0064347474835813046}
+{"call": 16854, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.9773339033126831, "best_so_far": -0.0064347474835813046}
+{"call": 16855, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3)on2)no1", "score": -1.1022361516952515, "best_so_far": -0.0064347474835813046}
+{"call": 16856, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1606476306915283, "best_so_far": -0.0064347474835813046}
+{"call": 16857, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "score": -1.2118791341781616, "best_so_far": -0.0064347474835813046}
+{"call": 16858, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1604608297348022, "best_so_far": -0.0064347474835813046}
+{"call": 16859, "smiles": "Nc1ccc(-c2ccc(NC(=O)c3ncccc3O)cc2)cc1", "score": -1.0510973930358887, "best_so_far": -0.0064347474835813046}
+{"call": 16860, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(I)cc1O", "score": -1.0061967372894287, "best_so_far": -0.0064347474835813046}
+{"call": 16861, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9713354706764221, "best_so_far": -0.0064347474835813046}
+{"call": 16862, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.009212851524353, "best_so_far": -0.0064347474835813046}
+{"call": 16863, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.3055607080459595, "best_so_far": -0.0064347474835813046}
+{"call": 16864, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.1669670343399048, "best_so_far": -0.0064347474835813046}
+{"call": 16865, "smiles": "Nc1ccc(F)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.0558056831359863, "best_so_far": -0.0064347474835813046}
+{"call": 16866, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1", "score": -1.0278507471084595, "best_so_far": -0.0064347474835813046}
+{"call": 16867, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nc[nH]c2c1", "score": -0.8452656865119934, "best_so_far": -0.0064347474835813046}
+{"call": 16868, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)nc1", "score": -1.5394562482833862, "best_so_far": -0.0064347474835813046}
+{"call": 16869, "smiles": "Cc1ccc(C(=O)NCc2cc3ccc(F)cc3[nH]2)cc1", "score": -1.208125352859497, "best_so_far": -0.0064347474835813046}
+{"call": 16870, "smiles": "O=C1Cc2cc(CNC(=O)C3CCOCC3)ccc2N1", "score": -1.445971131324768, "best_so_far": -0.0064347474835813046}
+{"call": 16871, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cccc2nsnc12", "score": -0.7686697244644165, "best_so_far": -0.0064347474835813046}
+{"call": 16872, "smiles": "Nc1ccc(CNC(=O)c2c[nH]c3ccccc23)cc1F", "score": -0.974471390247345, "best_so_far": -0.0064347474835813046}
+{"call": 16873, "smiles": "Cc1cc(CNC(=O)c2cnn3ccccc23)ccc1O", "score": -1.0718021392822266, "best_so_far": -0.0064347474835813046}
+{"call": 16874, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)c1c[nH]c2ccccc12", "score": -0.875713050365448, "best_so_far": -0.0064347474835813046}
+{"call": 16875, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1coc2ccccc12", "score": -0.9354289174079895, "best_so_far": -0.0064347474835813046}
+{"call": 16876, "smiles": "COc1ccccc1NC(=O)Cc1cc2ccccc2nc1O", "score": -1.0306322574615479, "best_so_far": -0.0064347474835813046}
+{"call": 16877, "smiles": "CSc1ccccc1NC(=O)Cc1cc2ccccc2nc1O", "score": -0.9111726880073547, "best_so_far": -0.0064347474835813046}
+{"call": 16878, "smiles": "CN(C)c1ccccc1NC(=O)Cc1cc(F)ccc1O", "score": -1.1043808460235596, "best_so_far": -0.0064347474835813046}
+{"call": 16879, "smiles": "CN(C)c1ccccc1NC(=O)Cc1cc(Cl)ccc1N", "score": -0.9399071335792542, "best_so_far": -0.0064347474835813046}
+{"call": 16880, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8357117176055908, "best_so_far": -0.0064347474835813046}
+{"call": 16881, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nc[nH]c2c1", "score": -0.8451337218284607, "best_so_far": -0.0064347474835813046}
+{"call": 16882, "smiles": "C[C@@]1(O)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.2362520694732666, "best_so_far": -0.0064347474835813046}
+{"call": 16883, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9960424900054932, "best_so_far": -0.0064347474835813046}
+{"call": 16884, "smiles": "O=C(CCc1ccncc1)Nc1ccccc1N1CCCCC1", "score": -1.4809353351593018, "best_so_far": -0.0064347474835813046}
+{"call": 16885, "smiles": "O=C(Nc1ccccc1N1CCCCC1)C(=O)N1CCCC1", "score": -1.3470209836959839, "best_so_far": -0.0064347474835813046}
+{"call": 16886, "smiles": "O=C(CN1C(=O)c2ccccc21)Nc1ccccc1N1CCCCC1", "score": -0.9805042147636414, "best_so_far": -0.0064347474835813046}
+{"call": 16887, "smiles": "O=C(CN1C(=O)c2ccccc21)Nc1ccccc1N1CCCCC1", "score": -0.966505229473114, "best_so_far": -0.0064347474835813046}
+{"call": 16888, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.1493158340454102, "best_so_far": -0.0064347474835813046}
+{"call": 16889, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.009211778640747, "best_so_far": -0.0064347474835813046}
+{"call": 16890, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)nc2)c(N)c1", "score": -1.0242477655410767, "best_so_far": -0.0064347474835813046}
+{"call": 16891, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(C)c1", "score": -1.2093019485473633, "best_so_far": -0.0064347474835813046}
+{"call": 16892, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.1434648036956787, "best_so_far": -0.0064347474835813046}
+{"call": 16893, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9259411692619324, "best_so_far": -0.0064347474835813046}
+{"call": 16894, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.9676123857498169, "best_so_far": -0.0064347474835813046}
+{"call": 16895, "smiles": "[NH3+]c1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9596209526062012, "best_so_far": -0.0064347474835813046}
+{"call": 16896, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975845575332642, "best_so_far": -0.0064347474835813046}
+{"call": 16897, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.112828016281128, "best_so_far": -0.0064347474835813046}
+{"call": 16898, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(I)cc2)CC1", "score": -0.8666156530380249, "best_so_far": -0.0064347474835813046}
+{"call": 16899, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9114670753479004, "best_so_far": -0.0064347474835813046}
+{"call": 16900, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.2290884256362915, "best_so_far": -0.0064347474835813046}
+{"call": 16901, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.1849267482757568, "best_so_far": -0.0064347474835813046}
+{"call": 16902, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1Br", "score": -0.9050212502479553, "best_so_far": -0.0064347474835813046}
+{"call": 16903, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0702250003814697, "best_so_far": -0.0064347474835813046}
+{"call": 16904, "smiles": "O=C(c1ccc(Br)cc1)N1CCC(CCc2ccccc2)CC1", "score": -1.2172560691833496, "best_so_far": -0.0064347474835813046}
+{"call": 16905, "smiles": "O=C(Cc1ccc(Cl)cc1)NC1(c2ccccc2)COC1", "score": -1.5100840330123901, "best_so_far": -0.0064347474835813046}
+{"call": 16906, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1503770351409912, "best_so_far": -0.0064347474835813046}
+{"call": 16907, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cn1", "score": -1.2111055850982666, "best_so_far": -0.0064347474835813046}
+{"call": 16908, "smiles": "O=C(COc1ccc(F)cc1)N[C@H]1CC[NH+]2CCC[C@H]2C1", "score": -1.3477123975753784, "best_so_far": -0.0064347474835813046}
+{"call": 16909, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0327949523925781, "best_so_far": -0.0064347474835813046}
+{"call": 16910, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3cccc(F)c3)C2)n[nH]1", "score": -1.0001734495162964, "best_so_far": -0.0064347474835813046}
+{"call": 16911, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -1.0040407180786133, "best_so_far": -0.0064347474835813046}
+{"call": 16912, "smiles": "CCCC(Oc1ccc(C(=O)N2CCCCC2)cc1)C(=O)O", "score": -1.5080236196517944, "best_so_far": -0.0064347474835813046}
+{"call": 16913, "smiles": "O=C(CCc1ccccc1)N1CCC(Cc2ccccc2)CC1", "score": -1.5173598527908325, "best_so_far": -0.0064347474835813046}
+{"call": 16914, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)C3CCCCCC3)cc2)CC1", "score": -1.3233219385147095, "best_so_far": -0.0064347474835813046}
+{"call": 16915, "smiles": "O=C(Cc1ccc(O)cc1)NCc1ccc2[nH]ccc2c1", "score": -1.46018385887146, "best_so_far": -0.0064347474835813046}
+{"call": 16916, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.6901854276657104, "best_so_far": -0.0064347474835813046}
+{"call": 16917, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5430691242218018, "best_so_far": -0.0064347474835813046}
+{"call": 16918, "smiles": "Cc1cc(NC(=O)c2cc(Br)cs2)n(-c2ccccc2)n1", "score": -0.9323363900184631, "best_so_far": -0.0064347474835813046}
+{"call": 16919, "smiles": "O=C(Cc1ccc(F)nc1)NC1CC(c2ccccc2)C1", "score": -1.467644453048706, "best_so_far": -0.0064347474835813046}
+{"call": 16920, "smiles": "Cn1cc(C(=O)NC2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.077658772468567, "best_so_far": -0.0064347474835813046}
+{"call": 16921, "smiles": "O=C([C@@H]1CCCC[C@@H]1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1043115854263306, "best_so_far": -0.0064347474835813046}
+{"call": 16922, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.6174882650375366, "best_so_far": -0.0064347474835813046}
+{"call": 16923, "smiles": "N=C(O)CN1CCC(C(=O)Nc2ccc(Br)cc2)CC1", "score": -1.2656861543655396, "best_so_far": -0.0064347474835813046}
+{"call": 16924, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.5010899305343628, "best_so_far": -0.0064347474835813046}
+{"call": 16925, "smiles": "CC1(NC(=O)c2ccc(Cl)cc2)CCN(c2ccccc2)CC1", "score": -1.314105749130249, "best_so_far": -0.0064347474835813046}
+{"call": 16926, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2395594120025635, "best_so_far": -0.0064347474835813046}
+{"call": 16927, "smiles": "O=C(Nc1ncccc1Cl)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.7490628361701965, "best_so_far": -0.0064347474835813046}
+{"call": 16928, "smiles": "Cc1ccc(N)cc1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -0.9371861219406128, "best_so_far": -0.0064347474835813046}
+{"call": 16929, "smiles": "Cc1nc([C@H]2CCC[C@@H]2NC(=O)c2cccc(O)c2)n[nH]1", "score": -1.037477731704712, "best_so_far": -0.0064347474835813046}
+{"call": 16930, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(N)cc2)CC1", "score": -1.5073761940002441, "best_so_far": -0.0064347474835813046}
+{"call": 16931, "smiles": "Cc1ccc(NC(=O)CC(C)(C(=O)O)c2ccc(F)cc2)cc1", "score": -1.3790199756622314, "best_so_far": -0.0064347474835813046}
+{"call": 16932, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1", "score": -1.0269426107406616, "best_so_far": -0.0064347474835813046}
+{"call": 16933, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)n[nH]1", "score": -1.1009514331817627, "best_so_far": -0.0064347474835813046}
+{"call": 16934, "smiles": "O=C(N[C@H]1CCC2(CCCCC2)O1)N[C@@H]1CC12CCCC2", "score": -1.5830506086349487, "best_so_far": -0.0064347474835813046}
+{"call": 16935, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1", "score": -1.1764776706695557, "best_so_far": -0.0064347474835813046}
+{"call": 16936, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.1309722661972046, "best_so_far": -0.0064347474835813046}
+{"call": 16937, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(C)cc3)CC2)cc1", "score": -1.1331894397735596, "best_so_far": -0.0064347474835813046}
+{"call": 16938, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1084457635879517, "best_so_far": -0.0064347474835813046}
+{"call": 16939, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9143930673599243, "best_so_far": -0.0064347474835813046}
+{"call": 16940, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -1.0131864547729492, "best_so_far": -0.0064347474835813046}
+{"call": 16941, "smiles": "O=C(c1ccccc1O)N1CCC[C@H](Cc2ccc(Cl)cc2)C1", "score": -1.035378098487854, "best_so_far": -0.0064347474835813046}
+{"call": 16942, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9616708755493164, "best_so_far": -0.0064347474835813046}
+{"call": 16943, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)C2)c(Cl)c1", "score": -0.9793151617050171, "best_so_far": -0.0064347474835813046}
+{"call": 16944, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)no1", "score": -1.1021418571472168, "best_so_far": -0.0064347474835813046}
+{"call": 16945, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(F)c2)n[nH]1", "score": -0.9724316000938416, "best_so_far": -0.0064347474835813046}
+{"call": 16946, "smiles": "O=C(Nc1cc(Br)ccc1N1CCCC1=O)c1ccccc1", "score": -1.133050799369812, "best_so_far": -0.0064347474835813046}
+{"call": 16947, "smiles": "O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccc2F)CC1", "score": -0.9159226417541504, "best_so_far": -0.0064347474835813046}
+{"call": 16948, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(N)cc2)CC1", "score": -1.079209327697754, "best_so_far": -0.0064347474835813046}
+{"call": 16949, "smiles": "Cc1ccc2sc(C(=O)NCc3ccc(F)cc3)cc2c1", "score": -1.1066646575927734, "best_so_far": -0.0064347474835813046}
+{"call": 16950, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCO[C@H](c2ccccc2)C1", "score": -1.0354233980178833, "best_so_far": -0.0064347474835813046}
+{"call": 16951, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)OCCO2", "score": -1.2163513898849487, "best_so_far": -0.0064347474835813046}
+{"call": 16952, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2n1", "score": -0.5237113833427429, "best_so_far": -0.0064347474835813046}
+{"call": 16953, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.5053529143333435, "best_so_far": -0.0064347474835813046}
+{"call": 16954, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2cccc(Br)c2)CC1", "score": -0.9253095984458923, "best_so_far": -0.0064347474835813046}
+{"call": 16955, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)cc2)[C@@H](c2cccc(F)c2)[C@H](C)O1", "score": -0.883493185043335, "best_so_far": -0.0064347474835813046}
+{"call": 16956, "smiles": "Cc1nn(-c2ccccc2F)cc1C(=O)Nc1ccc(O)cc1", "score": -0.8322900533676147, "best_so_far": -0.0064347474835813046}
+{"call": 16957, "smiles": "Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1", "score": -0.9533136487007141, "best_so_far": -0.0064347474835813046}
+{"call": 16958, "smiles": "O=C(Nc1cc2ccccc2o1)c1ccn(-c2ccccc2)n1", "score": -1.1996592283248901, "best_so_far": -0.0064347474835813046}
+{"call": 16959, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3719921112060547, "best_so_far": -0.0064347474835813046}
+{"call": 16960, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9791547656059265, "best_so_far": -0.0064347474835813046}
+{"call": 16961, "smiles": "Cn1cc(C(=O)NCc2ccc(Cl)cc2)c2ccccc21", "score": -0.9938769340515137, "best_so_far": -0.0064347474835813046}
+{"call": 16962, "smiles": "O=C(Nc1ccc(O)cc1F)c1cccc(N2CCOCC2)c1", "score": -1.1438606977462769, "best_so_far": -0.0064347474835813046}
+{"call": 16963, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "score": -1.104596495628357, "best_so_far": -0.0064347474835813046}
+{"call": 16964, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1", "score": -1.1410073041915894, "best_so_far": -0.0064347474835813046}
+{"call": 16965, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.2840914726257324, "best_so_far": -0.0064347474835813046}
+{"call": 16966, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0918610095977783, "best_so_far": -0.0064347474835813046}
+{"call": 16967, "smiles": "Cc1noc(-c2ccc(NC(=O)c3ccc(C)s3)cc2)n1", "score": -1.038049340248108, "best_so_far": -0.0064347474835813046}
+{"call": 16968, "smiles": "CC1(C)CN(C(=O)c2ccc(O)cc2)CCN1c1cccc(Cl)c1", "score": -0.7883485555648804, "best_so_far": -0.0064347474835813046}
+{"call": 16969, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(N)c3)CC2)cc1", "score": -1.1132293939590454, "best_so_far": -0.0064347474835813046}
+{"call": 16970, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.454585999250412, "best_so_far": -0.0064347474835813046}
+{"call": 16971, "smiles": "C[C@@H]1CN(C(=O)c2ccc3ccccc3c2)CCN1c1cccc(F)c1", "score": -0.6439176201820374, "best_so_far": -0.0064347474835813046}
+{"call": 16972, "smiles": "Cc1cccc(C(=O)N2CCN(c3cccc(F)c3)C(C)(C)C2)c1", "score": -0.8232050538063049, "best_so_far": -0.0064347474835813046}
+{"call": 16973, "smiles": "O=C(c1ccc(-c2cccc(F)c2)nc1)N1CCOC2(CCOCC2)C1", "score": -1.0665984153747559, "best_so_far": -0.0064347474835813046}
+{"call": 16974, "smiles": "O=C(c1cccc(Br)c1)N1CCc2nc(-c3cccc(F)c3)ncc2C1", "score": -0.24143484234809875, "best_so_far": -0.0064347474835813046}
+{"call": 16975, "smiles": "O=C(NC1CCN(c2cccc(O)c2)CC1)c1ccccc1Cl", "score": -1.0062525272369385, "best_so_far": -0.0064347474835813046}
+{"call": 16976, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1O", "score": -1.0679097175598145, "best_so_far": -0.0064347474835813046}
+{"call": 16977, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3F)cc2)cc1", "score": -1.055943250656128, "best_so_far": -0.0064347474835813046}
+{"call": 16978, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3Cl)cc2)cn1", "score": -0.9393573999404907, "best_so_far": -0.0064347474835813046}
+{"call": 16979, "smiles": "O=C(Nc1ccc(-c2ccccc2F)nn1)c1ccc(Cl)cc1", "score": -0.766564667224884, "best_so_far": -0.0064347474835813046}
+{"call": 16980, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)c1", "score": -0.7119753956794739, "best_so_far": -0.0064347474835813046}
+{"call": 16981, "smiles": "O=C(c1cccc(F)c1)N1CCCN(c2ccc(Cl)cc2)C(=O)CC1", "score": -0.7076579928398132, "best_so_far": -0.0064347474835813046}
+{"call": 16982, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)c1", "score": -0.5823227763175964, "best_so_far": -0.0064347474835813046}
+{"call": 16983, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2n1", "score": -0.4620939791202545, "best_so_far": -0.0064347474835813046}
+{"call": 16984, "smiles": "Cc1ccc(C(=O)NC2(c3ccc(Br)cc3)CCC2)cn1", "score": -1.199105978012085, "best_so_far": -0.0064347474835813046}
+{"call": 16985, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6035063862800598, "best_so_far": -0.0064347474835813046}
+{"call": 16986, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)cc1", "score": -0.3939944803714752, "best_so_far": -0.0064347474835813046}
+{"call": 16987, "smiles": "O=C(c1ccccc1)N1CCC(C(O)=NCc2ccc(Br)cc2)CC1", "score": -0.9997023344039917, "best_so_far": -0.0064347474835813046}
+{"call": 16988, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@H]1c1cccc(F)c1", "score": -1.1192848682403564, "best_so_far": -0.0064347474835813046}
+{"call": 16989, "smiles": "C[NH+]1CC[C@@H](c2ccccc2)[C@@H](NC(=O)c2ccccc2F)C1", "score": -1.0271152257919312, "best_so_far": -0.0064347474835813046}
+{"call": 16990, "smiles": "O=C(Nc1ccccc1O)N1CCC(O)(c2ccccc2)CC1", "score": -1.478962779045105, "best_so_far": -0.0064347474835813046}
+{"call": 16991, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1cccc(F)c1)c1ccccc1F", "score": -1.0146299600601196, "best_so_far": -0.0064347474835813046}
+{"call": 16992, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(F)c2)n[nH]1", "score": -0.969281792640686, "best_so_far": -0.0064347474835813046}
+{"call": 16993, "smiles": "Cc1cccc(-c2nc(C(=O)N[C@@H]3CC[C@@H](F)C3)cs2)c1", "score": -0.920658528804779, "best_so_far": -0.0064347474835813046}
+{"call": 16994, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -0.9419485926628113, "best_so_far": -0.0064347474835813046}
+{"call": 16995, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2cccc(F)c2)CC1", "score": -1.163519024848938, "best_so_far": -0.0064347474835813046}
+{"call": 16996, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Br)cc2O)cc1", "score": -0.9276280999183655, "best_so_far": -0.0064347474835813046}
+{"call": 16997, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(O)cc2O)cc1", "score": -1.1934877634048462, "best_so_far": -0.0064347474835813046}
+{"call": 16998, "smiles": "CC(C)(C)c1ccc(C(=O)N[C@H]2CC23CCC3)cc1", "score": -1.3814821243286133, "best_so_far": -0.0064347474835813046}
+{"call": 16999, "smiles": "C[NH+]1CCCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1", "score": -1.4584075212478638, "best_so_far": -0.0064347474835813046}
+{"call": 17000, "smiles": "O=C(c1cccc(F)c1)N1CCc2nnc(-c3cccc(F)c3)nc2C1", "score": -0.17909958958625793, "best_so_far": -0.0064347474835813046}
+{"call": 17001, "smiles": "CC1(C)CN(C(=O)c2cccc(F)c2)CC[C@@H]1c1cccc(F)c1", "score": -0.7446828484535217, "best_so_far": -0.0064347474835813046}
+{"call": 17002, "smiles": "Cc1cccc(C(=O)N2CC[C@H](c3cccc(F)c3)C(C)(C)C2)c1", "score": -0.9051223397254944, "best_so_far": -0.0064347474835813046}
+{"call": 17003, "smiles": "C[NH+]1CCN(C(=O)c2cccc(Cl)c2)C[C@]1(C)c1cccc(F)c1", "score": -0.684236466884613, "best_so_far": -0.0064347474835813046}
+{"call": 17004, "smiles": "O=C(c1ccc(Br)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.23265960812568665, "best_so_far": -0.0064347474835813046}
+{"call": 17005, "smiles": "O=C(c1ccc(Cl)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.253736287355423, "best_so_far": -0.0064347474835813046}
+{"call": 17006, "smiles": "O=C(c1ccc(I)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.20463740825653076, "best_so_far": -0.0064347474835813046}
+{"call": 17007, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.8478641510009766, "best_so_far": -0.0064347474835813046}
+{"call": 17008, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)c1", "score": -0.5261772871017456, "best_so_far": -0.0064347474835813046}
+{"call": 17009, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)c1", "score": -0.6256262063980103, "best_so_far": -0.0064347474835813046}
+{"call": 17010, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.45765137672424316, "best_so_far": -0.0064347474835813046}
+{"call": 17011, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(N)c3)CC2)c2ccccc2n1", "score": -0.4786502718925476, "best_so_far": -0.0064347474835813046}
+{"call": 17012, "smiles": "CC(O)=Nc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc1", "score": -0.8873852491378784, "best_so_far": -0.0064347474835813046}
+{"call": 17013, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(F)c2)CC1", "score": -0.7979393601417542, "best_so_far": -0.0064347474835813046}
+{"call": 17014, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3cccc(F)c3)CC2)c1", "score": -0.8893788456916809, "best_so_far": -0.0064347474835813046}
+{"call": 17015, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.669283926486969, "best_so_far": -0.0064347474835813046}
+{"call": 17016, "smiles": "O=C(c1ccc2c(c1)CCC[NH2+]C2)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.6038380265235901, "best_so_far": -0.0064347474835813046}
+{"call": 17017, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.652835488319397, "best_so_far": -0.0064347474835813046}
+{"call": 17018, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.815610945224762, "best_so_far": -0.0064347474835813046}
+{"call": 17019, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7608140707015991, "best_so_far": -0.0064347474835813046}
+{"call": 17020, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5021275281906128, "best_so_far": -0.0064347474835813046}
+{"call": 17021, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5138830542564392, "best_so_far": -0.0064347474835813046}
+{"call": 17022, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6238899827003479, "best_so_far": -0.0064347474835813046}
+{"call": 17023, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6505887508392334, "best_so_far": -0.0064347474835813046}
+{"call": 17024, "smiles": "C[C@@H]1CN(C(=O)c2ccc(O)c(Cl)c2)CCN1c1cccc(F)c1", "score": -0.5544081330299377, "best_so_far": -0.0064347474835813046}
+{"call": 17025, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1cccc(F)c1", "score": -0.458888441324234, "best_so_far": -0.0064347474835813046}
+{"call": 17026, "smiles": "C[C@@H]1CN(C(=O)c2cc(F)ccc2Cl)CCN1c1cccc(F)c1", "score": -0.4335973858833313, "best_so_far": -0.0064347474835813046}
+{"call": 17027, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1cccc(F)c1", "score": -0.4906439185142517, "best_so_far": -0.0064347474835813046}
+{"call": 17028, "smiles": "CC1(C)CN(c2ccc(Cl)cc2)CCN1C(=O)c1cccc(N)c1", "score": -0.7291788458824158, "best_so_far": -0.0064347474835813046}
+{"call": 17029, "smiles": "C[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@@H](c2ccc(F)cc2)[NH+]1C", "score": -0.7073993682861328, "best_so_far": -0.0064347474835813046}
+{"call": 17030, "smiles": "CC1(C)CN(c2ccc(Cl)cc2)CCN1C(=O)c1cccc(F)c1", "score": -0.7084941864013672, "best_so_far": -0.0064347474835813046}
+{"call": 17031, "smiles": "Nc1cccc(C(=O)N2C[C@H]3CCCC[NH+]3C[C@@H]2c2ccc(F)cc2)c1", "score": -0.6863272190093994, "best_so_far": -0.0064347474835813046}
+{"call": 17032, "smiles": "Nc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.938167154788971, "best_so_far": -0.0064347474835813046}
+{"call": 17033, "smiles": "O=C(N[C@H]1CCO[C@H](c2cccc(F)c2)C1)c1ccccc1O", "score": -1.1709115505218506, "best_so_far": -0.0064347474835813046}
+{"call": 17034, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3)c(F)c2)CC1", "score": -1.0730642080307007, "best_so_far": -0.0064347474835813046}
+{"call": 17035, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.04265558719635, "best_so_far": -0.0064347474835813046}
+{"call": 17036, "smiles": "Cc1ccc(C[NH+]2CCC[C@H]2C(=O)N2CCCCC[C@H]2C)cc1", "score": -1.1024948358535767, "best_so_far": -0.0064347474835813046}
+{"call": 17037, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2n[nH]nc2c1", "score": -0.7097447514533997, "best_so_far": -0.0064347474835813046}
+{"call": 17038, "smiles": "CC(=O)c1ccc(NC(=O)c2ccc(F)c(F)c2)cc1", "score": -1.090883493423462, "best_so_far": -0.0064347474835813046}
+{"call": 17039, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9555302262306213, "best_so_far": -0.0064347474835813046}
+{"call": 17040, "smiles": "Cc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "score": -1.4639867544174194, "best_so_far": -0.0064347474835813046}
+{"call": 17041, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.0977897644042969, "best_so_far": -0.0064347474835813046}
+{"call": 17042, "smiles": "O=C(Cc1ccccc1)Nc1cc(-c2ccccc2)ccc1Cl", "score": -1.2554810047149658, "best_so_far": -0.0064347474835813046}
+{"call": 17043, "smiles": "CC[C@H]1CCCN(C(=O)NCc2noc(C)n2)C1", "score": -1.366571068763733, "best_so_far": -0.0064347474835813046}
+{"call": 17044, "smiles": "Cc1cc(N)ccc1C(=O)NCCCc1ccc(F)cc1", "score": -1.1902637481689453, "best_so_far": -0.0064347474835813046}
+{"call": 17045, "smiles": "O=C(Nc1ccccc1Cl)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8123090267181396, "best_so_far": -0.0064347474835813046}
+{"call": 17046, "smiles": "O=C(NC1CCOCC1)N1CCO[C@@H](c2cc(F)ccc2F)C1", "score": -1.074617862701416, "best_so_far": -0.0064347474835813046}
+{"call": 17047, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.9726043343544006, "best_so_far": -0.0064347474835813046}
+{"call": 17048, "smiles": "O=C(NCC[NH+]1CCOC2(CCC2)C1)c1cccc(F)c1", "score": -1.547975778579712, "best_so_far": -0.0064347474835813046}
+{"call": 17049, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1543805599212646, "best_so_far": -0.0064347474835813046}
+{"call": 17050, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.4176461696624756, "best_so_far": -0.0064347474835813046}
+{"call": 17051, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.0737372636795044, "best_so_far": -0.0064347474835813046}
+{"call": 17052, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Br)cc2)o1", "score": -1.2050610780715942, "best_so_far": -0.0064347474835813046}
+{"call": 17053, "smiles": "C[C@@H](C(=O)NC1CCCCC1)[NH+]1CCN(c2ccccc2)CC1", "score": -1.3107056617736816, "best_so_far": -0.0064347474835813046}
+{"call": 17054, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)nc1", "score": -1.011507511138916, "best_so_far": -0.0064347474835813046}
+{"call": 17055, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0580998659133911, "best_so_far": -0.0064347474835813046}
+{"call": 17056, "smiles": "CC1(C)CN(c2ccc(NCc3ccccc3)cc2)CCO1", "score": -1.5539697408676147, "best_so_far": -0.0064347474835813046}
+{"call": 17057, "smiles": "Cc1ccccc1CSc1nnc(C)n1-c1ccc(F)cc1", "score": -0.7398694157600403, "best_so_far": -0.0064347474835813046}
+{"call": 17058, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)N2CCC[C@H](C)C2)C1", "score": -1.280019760131836, "best_so_far": -0.0064347474835813046}
+{"call": 17059, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@H](O)Cc1ccccc1", "score": -1.4862760305404663, "best_so_far": -0.0064347474835813046}
+{"call": 17060, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1738346815109253, "best_so_far": -0.0064347474835813046}
+{"call": 17061, "smiles": "O=C(NCc1ccccc1)Nc1ccc(I)cn1", "score": -1.492967963218689, "best_so_far": -0.0064347474835813046}
+{"call": 17062, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2637724876403809, "best_so_far": -0.0064347474835813046}
+{"call": 17063, "smiles": "Cc1cc(C[NH+]2CCN(C(=O)c3ccc(C)o3)CC2)no1", "score": -1.3309156894683838, "best_so_far": -0.0064347474835813046}
+{"call": 17064, "smiles": "Cn1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)cn1", "score": -1.2239714860916138, "best_so_far": -0.0064347474835813046}
+{"call": 17065, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0937124490737915, "best_so_far": -0.0064347474835813046}
+{"call": 17066, "smiles": "Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1F", "score": -1.308983325958252, "best_so_far": -0.0064347474835813046}
+{"call": 17067, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.9004142880439758, "best_so_far": -0.0064347474835813046}
+{"call": 17068, "smiles": "Fc1ccccc1-c1nc(C[NH+]2CCC(n3cccn3)CC2)cs1", "score": -0.8007696866989136, "best_so_far": -0.0064347474835813046}
+{"call": 17069, "smiles": "Cc1ccccc1C[NH+]1C[C@H]2CC[NH+](Cc3ccccc3)C[C@H]2C1", "score": -1.2970688343048096, "best_so_far": -0.0064347474835813046}
+{"call": 17070, "smiles": "Nc1ccccc1OCc1nc2ccc(-c3ccccc3)cc2[nH]1", "score": -0.9616016149520874, "best_so_far": -0.0064347474835813046}
+{"call": 17071, "smiles": "O[C@@H]1C[C@H](Cc2ccccc2Cl)[NH+](Cc2ccc(F)cc2)C1", "score": -1.0990827083587646, "best_so_far": -0.0064347474835813046}
+{"call": 17072, "smiles": "C[C@H]1CCCN(c2ccc(C(=O)Nc3ccccc3Br)cc2)C1", "score": -0.9407864809036255, "best_so_far": -0.0064347474835813046}
+{"call": 17073, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc([NH3+])cc2)CC1", "score": -1.1064629554748535, "best_so_far": -0.0064347474835813046}
+{"call": 17074, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9986352324485779, "best_so_far": -0.0064347474835813046}
+{"call": 17075, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(N3CCOCC3)nc2)c1", "score": -1.1951316595077515, "best_so_far": -0.0064347474835813046}
+{"call": 17076, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0106415748596191, "best_so_far": -0.0064347474835813046}
+{"call": 17077, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0722752809524536, "best_so_far": -0.0064347474835813046}
+{"call": 17078, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8473262190818787, "best_so_far": -0.0064347474835813046}
+{"call": 17079, "smiles": "O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Cl)cc1", "score": -1.1732087135314941, "best_so_far": -0.0064347474835813046}
+{"call": 17080, "smiles": "CC1(C)CC[C@@H]1C(=O)N[C@H]1CCN(c2ccc(Br)cc2)C1", "score": -0.9458656311035156, "best_so_far": -0.0064347474835813046}
+{"call": 17081, "smiles": "O=C(Nc1ccccc1O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0715575218200684, "best_so_far": -0.0064347474835813046}
+{"call": 17082, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9417634606361389, "best_so_far": -0.0064347474835813046}
+{"call": 17083, "smiles": "Cc1ccccc1NC(=O)N1CCC([NH+]2CCC(C)CC2)CC1", "score": -1.1394754648208618, "best_so_far": -0.0064347474835813046}
+{"call": 17084, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(O)c1", "score": -1.0902780294418335, "best_so_far": -0.0064347474835813046}
+{"call": 17085, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2017170190811157, "best_so_far": -0.0064347474835813046}
+{"call": 17086, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125002145767212, "best_so_far": -0.0064347474835813046}
+{"call": 17087, "smiles": "O=C(Nc1ncccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8355506658554077, "best_so_far": -0.0064347474835813046}
+{"call": 17088, "smiles": "O=C(NC1CCCC1)C(=O)N1CCC(c2ccncc2)CC1", "score": -1.4050729274749756, "best_so_far": -0.0064347474835813046}
+{"call": 17089, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.984616219997406, "best_so_far": -0.0064347474835813046}
+{"call": 17090, "smiles": "Cn1nccc1C(=O)N1CCC(Oc2ccc(F)cc2F)CC1", "score": -0.8954199552536011, "best_so_far": -0.0064347474835813046}
+{"call": 17091, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(CC(F)(F)F)CC1", "score": -1.0666403770446777, "best_so_far": -0.0064347474835813046}
+{"call": 17092, "smiles": "Cc1ccc(C(=O)N[C@@H]2CC[NH+](C3CCCC3)C2)cc1C", "score": -1.1327879428863525, "best_so_far": -0.0064347474835813046}
+{"call": 17093, "smiles": "Cc1cccc(-n2ccc(NC(=O)c3cc(C)[nH]n3)n2)c1", "score": -1.0628594160079956, "best_so_far": -0.0064347474835813046}
+{"call": 17094, "smiles": "Cc1cccc(N2CC[C@@H](NC(=O)c3ccc(C)o3)C2)c1", "score": -1.3228187561035156, "best_so_far": -0.0064347474835813046}
+{"call": 17095, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC2CCN(c3ccccc3F)CC2)C1", "score": -0.9739921689033508, "best_so_far": -0.0064347474835813046}
+{"call": 17096, "smiles": "CCC(=O)N1CC[NH+](Cc2csc(-c3ccccc3F)n2)CC1", "score": -0.8489561676979065, "best_so_far": -0.0064347474835813046}
+{"call": 17097, "smiles": "CCC(=O)N1CC[NH+](Cc2csc(-c3ccccc3F)n2)CC1", "score": -0.9632506370544434, "best_so_far": -0.0064347474835813046}
+{"call": 17098, "smiles": "CC(C)CN=C(O)N1CCN(Cc2csc(-c3ccccc3Cl)n2)CC1", "score": -0.651129961013794, "best_so_far": -0.0064347474835813046}
+{"call": 17099, "smiles": "Brc1ccccc1-c1nc(C[NH+]2CCN(C3CCCC3)CC2)cs1", "score": -0.7272911667823792, "best_so_far": -0.0064347474835813046}
+{"call": 17100, "smiles": "CC1(C)CC[C@H]1C(=O)N[C@@H]1CCO[C@H]1c1ccc(Br)cc1", "score": -1.0409671068191528, "best_so_far": -0.0064347474835813046}
+{"call": 17101, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0066910982131958, "best_so_far": -0.0064347474835813046}
+{"call": 17102, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.092619776725769, "best_so_far": -0.0064347474835813046}
+{"call": 17103, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.2780777215957642, "best_so_far": -0.0064347474835813046}
+{"call": 17104, "smiles": "Cc1ccc(CN2CCNCC2)cc1", "score": -1.7905467748641968, "best_so_far": -0.0064347474835813046}
+{"call": 17105, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cn1", "score": -1.1518129110336304, "best_so_far": -0.0064347474835813046}
+{"call": 17106, "smiles": "CC(C)(CC(=O)[O-])C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1629976034164429, "best_so_far": -0.0064347474835813046}
+{"call": 17107, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3O)CC2)cc1", "score": -1.205623745918274, "best_so_far": -0.0064347474835813046}
+{"call": 17108, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0806580781936646, "best_so_far": -0.0064347474835813046}
+{"call": 17109, "smiles": "O=C(c1ccccc1Cl)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0082544088363647, "best_so_far": -0.0064347474835813046}
+{"call": 17110, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -0.9878330230712891, "best_so_far": -0.0064347474835813046}
+{"call": 17111, "smiles": "CCCCC(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.1768838167190552, "best_so_far": -0.0064347474835813046}
+{"call": 17112, "smiles": "Cc1nnc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)s1", "score": -0.5549856424331665, "best_so_far": -0.0064347474835813046}
+{"call": 17113, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.0615860223770142, "best_so_far": -0.0064347474835813046}
+{"call": 17114, "smiles": "C[C@@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(O)cc2)cc1", "score": -1.1462088823318481, "best_so_far": -0.0064347474835813046}
+{"call": 17115, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0308568477630615, "best_so_far": -0.0064347474835813046}
+{"call": 17116, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8923399448394775, "best_so_far": -0.0064347474835813046}
+{"call": 17117, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.1584872007369995, "best_so_far": -0.0064347474835813046}
+{"call": 17118, "smiles": "O=C(Nc1ccccc1O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.192646861076355, "best_so_far": -0.0064347474835813046}
+{"call": 17119, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.0330839157104492, "best_so_far": -0.0064347474835813046}
+{"call": 17120, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "score": -0.8054584860801697, "best_so_far": -0.0064347474835813046}
+{"call": 17121, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0334343910217285, "best_so_far": -0.0064347474835813046}
+{"call": 17122, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)C2)c(C)c1", "score": -1.2382779121398926, "best_so_far": -0.0064347474835813046}
+{"call": 17123, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.1409858465194702, "best_so_far": -0.0064347474835813046}
+{"call": 17124, "smiles": "C[C@H]1CCCCCN1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.9205422401428223, "best_so_far": -0.0064347474835813046}
+{"call": 17125, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)C1", "score": -1.001122236251831, "best_so_far": -0.0064347474835813046}
+{"call": 17126, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)C1", "score": -1.1159676313400269, "best_so_far": -0.0064347474835813046}
+{"call": 17127, "smiles": "C[NH+]1CCCCC[C@@H]1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.9528665542602539, "best_so_far": -0.0064347474835813046}
+{"call": 17128, "smiles": "Cc1nnc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)s1", "score": -0.5549862384796143, "best_so_far": -0.0064347474835813046}
+{"call": 17129, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3cnn(C)c3)cs2)cc1", "score": -1.0018047094345093, "best_so_far": -0.0064347474835813046}
+{"call": 17130, "smiles": "Cc1nnc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)s1", "score": -0.5580715537071228, "best_so_far": -0.0064347474835813046}
+{"call": 17131, "smiles": "Cn1cc(NC(=O)c2coc(-c3ccc(F)cc3)n2)cn1", "score": -1.1117935180664062, "best_so_far": -0.0064347474835813046}
+{"call": 17132, "smiles": "CC(C)CN=C(O)N1CCN(Cc2csc(-c3ccccc3Cl)n2)CC1", "score": -0.6309180855751038, "best_so_far": -0.0064347474835813046}
+{"call": 17133, "smiles": "CC(C)CN=C(O)N1CCN(Cc2csc(-c3ccccc3Cl)n2)CC1", "score": -0.5859101414680481, "best_so_far": -0.0064347474835813046}
+{"call": 17134, "smiles": "CC(C)CN=C(O)N1CCN(Cc2csc(-c3ccccc3Cl)n2)CC1", "score": -0.5024858713150024, "best_so_far": -0.0064347474835813046}
+{"call": 17135, "smiles": "CC(C)CN=C(O)N1CCN(Cc2csc(-c3ccccc3Cl)n2)CC1", "score": -0.5337490439414978, "best_so_far": -0.0064347474835813046}
+{"call": 17136, "smiles": "CCC(=O)N1CCN(Cc2csc(-c3ccccc3F)n2)CC1", "score": -0.8445231914520264, "best_so_far": -0.0064347474835813046}
+{"call": 17137, "smiles": "CCC(=O)N1CC[NH+](Cc2csc(-c3ccccc3F)n2)CC1", "score": -0.950553297996521, "best_so_far": -0.0064347474835813046}
+{"call": 17138, "smiles": "Fc1ccccc1-c1nc(CN2CCN(C3CCCC3)CC2)cs1", "score": -0.8061574697494507, "best_so_far": -0.0064347474835813046}
+{"call": 17139, "smiles": "CCC(=O)N1CC[NH+](Cc2csc(-c3ccccc3Cl)n2)CC1", "score": -0.8059789538383484, "best_so_far": -0.0064347474835813046}
+{"call": 17140, "smiles": "O=C(N[C@H]1CCCC[C@@H]1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8736479878425598, "best_so_far": -0.0064347474835813046}
+{"call": 17141, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9322741627693176, "best_so_far": -0.0064347474835813046}
+{"call": 17142, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1035155057907104, "best_so_far": -0.0064347474835813046}
+{"call": 17143, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9315792322158813, "best_so_far": -0.0064347474835813046}
+{"call": 17144, "smiles": "Fc1ccccc1-c1nc(C[NH+]2CCN(C3CCCC3)CC2)cs1", "score": -0.8240640759468079, "best_so_far": -0.0064347474835813046}
+{"call": 17145, "smiles": "CCC(=O)N1CC[NH+](Cc2csc(-c3ccccc3F)n2)CC1", "score": -0.9477578997612, "best_so_far": -0.0064347474835813046}
+{"call": 17146, "smiles": "CCC(=O)N1CC[NH+](Cc2csc(-c3ccccc3F)n2)CC1", "score": -0.8517347574234009, "best_so_far": -0.0064347474835813046}
+{"call": 17147, "smiles": "CCC(=O)N1CC[NH+](Cc2csc(-c3ccccc3F)n2)CC1", "score": -0.8556811213493347, "best_so_far": -0.0064347474835813046}
+{"call": 17148, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.8856009840965271, "best_so_far": -0.0064347474835813046}
+{"call": 17149, "smiles": "O=C(Nc1ccccc1Br)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.8975580930709839, "best_so_far": -0.0064347474835813046}
+{"call": 17150, "smiles": "Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0157325267791748, "best_so_far": -0.0064347474835813046}
+{"call": 17151, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -0.998199462890625, "best_so_far": -0.0064347474835813046}
+{"call": 17152, "smiles": "C[C@H]1CCCCCN1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.9108333587646484, "best_so_far": -0.0064347474835813046}
+{"call": 17153, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)C1", "score": -1.119913935661316, "best_so_far": -0.0064347474835813046}
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+{"call": 17155, "smiles": "CC1(C)CC[C@H]1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.9819260239601135, "best_so_far": -0.0064347474835813046}
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+{"call": 17161, "smiles": "O=C(NC1CC[NH+]([C@H]2C[C@@H]2C2CCOCC2)CC1)C1CCCC1", "score": -1.3017395734786987, "best_so_far": -0.0064347474835813046}
+{"call": 17162, "smiles": "COc1ccc(N2CCN(C(=O)[C@H]3CCC[NH+](C)C3)CC2)cc1", "score": -1.115498661994934, "best_so_far": -0.0064347474835813046}
+{"call": 17163, "smiles": "Cc1ccc(CNC(=O)[C@H]2CC3(CCOCC3)CO2)cc1", "score": -1.592361569404602, "best_so_far": -0.0064347474835813046}
+{"call": 17164, "smiles": "O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(O)nc1", "score": -0.8340085744857788, "best_so_far": -0.0064347474835813046}
+{"call": 17165, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9199742674827576, "best_so_far": -0.0064347474835813046}
+{"call": 17166, "smiles": "CN(Cc1cccc(O)c1)C(=O)[C@@H]1CCC2(CCCC2)C1", "score": -1.5017619132995605, "best_so_far": -0.0064347474835813046}
+{"call": 17167, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2389342784881592, "best_so_far": -0.0064347474835813046}
+{"call": 17168, "smiles": "O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)c1ccccc1", "score": -0.9471642374992371, "best_so_far": -0.0064347474835813046}
+{"call": 17169, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(F)cc3)sc2c1", "score": -0.8354713320732117, "best_so_far": -0.0064347474835813046}
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+{"call": 17172, "smiles": "CN1CCN(c2ccc(COc3ccc(Br)cc3)cc2)CC1", "score": -1.3517590761184692, "best_so_far": -0.0064347474835813046}
+{"call": 17173, "smiles": "CC(C)N=C(O)Cc1ccc(C(=O)NC2CCCCC2)cc1", "score": -1.3661091327667236, "best_so_far": -0.0064347474835813046}
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+{"call": 17176, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(F)c1", "score": -1.376386284828186, "best_so_far": -0.0064347474835813046}
+{"call": 17177, "smiles": "O=C(c1cccs1)N1CCC[C@H]1c1nc(-c2ccccc2)no1", "score": -1.0255353450775146, "best_so_far": -0.0064347474835813046}
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+{"call": 17182, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.845924437046051, "best_so_far": -0.0064347474835813046}
+{"call": 17183, "smiles": "CC(C)(C)C(=O)NCc1ccc(N2CCNC2=O)cc1", "score": -1.3130288124084473, "best_so_far": -0.0064347474835813046}
+{"call": 17184, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125037908554077, "best_so_far": -0.0064347474835813046}
+{"call": 17185, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0599271059036255, "best_so_far": -0.0064347474835813046}
+{"call": 17186, "smiles": "Cc1ccc(CNc2ccc(-c3cccc(Cl)c3)cc2)cc1", "score": -1.3703712224960327, "best_so_far": -0.0064347474835813046}
+{"call": 17187, "smiles": "O=C(O)c1ccc(CSCc2ccccc2)cc1", "score": -1.6406549215316772, "best_so_far": -0.0064347474835813046}
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+{"call": 17189, "smiles": "O=C(C[NH+]1CCOCC1)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.4924867153167725, "best_so_far": -0.0064347474835813046}
+{"call": 17190, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c2ccccc2n1", "score": -0.4780694842338562, "best_so_far": -0.0064347474835813046}
+{"call": 17191, "smiles": "Fc1ccc(NCc2ccc(N3CCOCC3)cc2)cc1F", "score": -1.2958431243896484, "best_so_far": -0.0064347474835813046}
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+{"call": 17205, "smiles": "O=C(c1ncccc1Br)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9369393587112427, "best_so_far": -0.0064347474835813046}
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+{"call": 17233, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCN(c2ccccc2)CC1", "score": -1.2105821371078491, "best_so_far": -0.0064347474835813046}
+{"call": 17234, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2F)C1)c1ccccc1", "score": -1.077223300933838, "best_so_far": -0.0064347474835813046}
+{"call": 17235, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9745678305625916, "best_so_far": -0.0064347474835813046}
+{"call": 17236, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(Cl)c(F)c2)CC1", "score": -0.8811044692993164, "best_so_far": -0.0064347474835813046}
+{"call": 17237, "smiles": "Nc1cc(CNC(=O)c2cc3ccccc3s2)ccc1F", "score": -0.9122463464736938, "best_so_far": -0.0064347474835813046}
+{"call": 17238, "smiles": "Nc1cc(C(=O)NCCC[NH+]2CCC([NH3+])CC2)ccc1Cl", "score": -1.113842248916626, "best_so_far": -0.0064347474835813046}
+{"call": 17239, "smiles": "Cc1cc(CNC(=O)c2ccc3ncsc3c2)ccc1F", "score": -0.8355847001075745, "best_so_far": -0.0064347474835813046}
+{"call": 17240, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9575697183609009, "best_so_far": -0.0064347474835813046}
+{"call": 17241, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@@H]2c2ccc(Cl)cc2Cl)cc1", "score": -0.8284414410591125, "best_so_far": -0.0064347474835813046}
+{"call": 17242, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.8286961913108826, "best_so_far": -0.0064347474835813046}
+{"call": 17243, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9897868037223816, "best_so_far": -0.0064347474835813046}
+{"call": 17244, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2nc(O)[nH]c2c1", "score": -0.9949910640716553, "best_so_far": -0.0064347474835813046}
+{"call": 17245, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "score": -1.2434853315353394, "best_so_far": -0.0064347474835813046}
+{"call": 17246, "smiles": "Nc1ccc(CNC(=O)c2cc3ccc(Cl)cc3[nH]2)nc1", "score": -0.867883563041687, "best_so_far": -0.0064347474835813046}
+{"call": 17247, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(O)cc3)ccc2s1", "score": -0.9747375249862671, "best_so_far": -0.0064347474835813046}
+{"call": 17248, "smiles": "O=C(NC1CCN(C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.9927700161933899, "best_so_far": -0.0064347474835813046}
+{"call": 17249, "smiles": "Nc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.980606734752655, "best_so_far": -0.0064347474835813046}
+{"call": 17250, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0399683713912964, "best_so_far": -0.0064347474835813046}
+{"call": 17251, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.0166635513305664, "best_so_far": -0.0064347474835813046}
+{"call": 17252, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1157290935516357, "best_so_far": -0.0064347474835813046}
+{"call": 17253, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0088297128677368, "best_so_far": -0.0064347474835813046}
+{"call": 17254, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.061835527420044, "best_so_far": -0.0064347474835813046}
+{"call": 17255, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0156350135803223, "best_so_far": -0.0064347474835813046}
+{"call": 17256, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "score": -0.48531681299209595, "best_so_far": -0.0064347474835813046}
+{"call": 17257, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45290544629096985, "best_so_far": -0.0064347474835813046}
+{"call": 17258, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45441511273384094, "best_so_far": -0.0064347474835813046}
+{"call": 17259, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6471730470657349, "best_so_far": -0.0064347474835813046}
+{"call": 17260, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6670719981193542, "best_so_far": -0.0064347474835813046}
+{"call": 17261, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3255499303340912, "best_so_far": -0.0064347474835813046}
+{"call": 17262, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5749150514602661, "best_so_far": -0.0064347474835813046}
+{"call": 17263, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.528859555721283, "best_so_far": -0.0064347474835813046}
+{"call": 17264, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5901982188224792, "best_so_far": -0.0064347474835813046}
+{"call": 17265, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6903548836708069, "best_so_far": -0.0064347474835813046}
+{"call": 17266, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3623864948749542, "best_so_far": -0.0064347474835813046}
+{"call": 17267, "smiles": "O=C(c1ccc(Br)c2ncccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40003204345703125, "best_so_far": -0.0064347474835813046}
+{"call": 17268, "smiles": "O=C(N[C@H]1C[C@H]1c1ccc(Cl)cc1Cl)c1ccc(O)cc1", "score": -0.8788256049156189, "best_so_far": -0.0064347474835813046}
+{"call": 17269, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H]2c2ccc(Cl)cc2Cl)cn1", "score": -0.7200934886932373, "best_so_far": -0.0064347474835813046}
+{"call": 17270, "smiles": "O=C(N[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1", "score": -0.7022809982299805, "best_so_far": -0.0064347474835813046}
+{"call": 17271, "smiles": "Nc1ccc(C(=O)N[C@@H]2C[C@@H]2c2ccc(Cl)cc2Cl)cc1", "score": -0.6933028101921082, "best_so_far": -0.0064347474835813046}
+{"call": 17272, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1cccc[nH+]1", "score": -0.9413638710975647, "best_so_far": -0.0064347474835813046}
+{"call": 17273, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1ccccc1", "score": -0.8148785829544067, "best_so_far": -0.0064347474835813046}
+{"call": 17274, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.8411366939544678, "best_so_far": -0.0064347474835813046}
+{"call": 17275, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.8431424498558044, "best_so_far": -0.0064347474835813046}
+{"call": 17276, "smiles": "Cc1ccc(CNC(=O)c2ccc(C#N)cc2)cc1O", "score": -1.333644151687622, "best_so_far": -0.0064347474835813046}
+{"call": 17277, "smiles": "N#Cc1ccc(C(=O)NCc2ccc(Cl)c(Br)c2)cc1", "score": -1.0737240314483643, "best_so_far": -0.0064347474835813046}
+{"call": 17278, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1c[nH+]c2ccccn12", "score": -0.8804113864898682, "best_so_far": -0.0064347474835813046}
+{"call": 17279, "smiles": "N#Cc1ccc(C(=O)NCc2ccc(I)c(Cl)c2)cc1", "score": -0.9141772389411926, "best_so_far": -0.0064347474835813046}
+{"call": 17280, "smiles": "Nc1ccc(CNC(=O)c2cc3ccc(Cl)cc3s2)nc1", "score": -0.7332794070243835, "best_so_far": -0.0064347474835813046}
+{"call": 17281, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(O)cc2s1", "score": -1.03847074508667, "best_so_far": -0.0064347474835813046}
+{"call": 17282, "smiles": "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cc1", "score": -1.1591473817825317, "best_so_far": -0.0064347474835813046}
+{"call": 17283, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(Br)cn3)[nH]c2c1", "score": -0.8804327249526978, "best_so_far": -0.0064347474835813046}
+{"call": 17284, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.066855788230896, "best_so_far": -0.0064347474835813046}
+{"call": 17285, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0759788751602173, "best_so_far": -0.0064347474835813046}
+{"call": 17286, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.08481764793396, "best_so_far": -0.0064347474835813046}
+{"call": 17287, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9423874020576477, "best_so_far": -0.0064347474835813046}
+{"call": 17288, "smiles": "O=C1CCc2cc(NC(=O)Cc3cccc(F)c3)ccc2CN1", "score": -0.9988616108894348, "best_so_far": -0.0064347474835813046}
+{"call": 17289, "smiles": "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccc1", "score": -1.314347505569458, "best_so_far": -0.0064347474835813046}
+{"call": 17290, "smiles": "COc1ccc(N2CCN(Cc3nc4ccccc4s3)CC2)cc1", "score": -0.893418550491333, "best_so_far": -0.0064347474835813046}
+{"call": 17291, "smiles": "O=C(Nc1ccc(O)cc1Cl)c1cccc(-c2ccccc2)c1", "score": -1.056220531463623, "best_so_far": -0.0064347474835813046}
+{"call": 17292, "smiles": "Fc1ccc(-c2noc(COc3cc(Cl)ccc3I)n2)cc1", "score": -0.7198036313056946, "best_so_far": -0.0064347474835813046}
+{"call": 17293, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc([O-])cc2)CC1", "score": -1.044592261314392, "best_so_far": -0.0064347474835813046}
+{"call": 17294, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "score": -1.181003451347351, "best_so_far": -0.0064347474835813046}
+{"call": 17295, "smiles": "C[NH+]1CCN(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C1", "score": -1.2882733345031738, "best_so_far": -0.0064347474835813046}
+{"call": 17296, "smiles": "Cc1cc(-c2ccc(Br)cc2)ccc1OCc1ccccc1", "score": -1.3484878540039062, "best_so_far": -0.0064347474835813046}
+{"call": 17297, "smiles": "C[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2706313133239746, "best_so_far": -0.0064347474835813046}
+{"call": 17298, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(O)cc2)CC1", "score": -1.1319568157196045, "best_so_far": -0.0064347474835813046}
+{"call": 17299, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(Cl)c1", "score": -1.0398637056350708, "best_so_far": -0.0064347474835813046}
+{"call": 17300, "smiles": "CC(C)c1ccc(-c2nc(Cc3ccc(N)cc3)no2)cc1", "score": -1.0118752717971802, "best_so_far": -0.0064347474835813046}
+{"call": 17301, "smiles": "O=C(CCc1ccccc1)N[C@@H]1CC[NH2+]C[C@H]1c1ccccc1", "score": -1.4895628690719604, "best_so_far": -0.0064347474835813046}
+{"call": 17302, "smiles": "CC(NC(=O)c1ccc2ccccc2n1)c1ccc(Cl)cc1Cl", "score": -0.5083163976669312, "best_so_far": -0.0064347474835813046}
+{"call": 17303, "smiles": "CC1CCN(C(=O)C(=O)NC[C@@H]2CCCN(C)C2)CC1", "score": -1.3223892450332642, "best_so_far": -0.0064347474835813046}
+{"call": 17304, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2390165328979492, "best_so_far": -0.0064347474835813046}
+{"call": 17305, "smiles": "COc1ccccc1C(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9672863483428955, "best_so_far": -0.0064347474835813046}
+{"call": 17306, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8850640058517456, "best_so_far": -0.0064347474835813046}
+{"call": 17307, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "score": -0.8764349222183228, "best_so_far": -0.0064347474835813046}
+{"call": 17308, "smiles": "CC(C)Oc1cccc(C(=O)NC2CCCC2)c1", "score": -1.6385670900344849, "best_so_far": -0.0064347474835813046}
+{"call": 17309, "smiles": "CC[C@@H](C)C(=O)NC1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.179203748703003, "best_so_far": -0.0064347474835813046}
+{"call": 17310, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Br)cc2)CC1", "score": -1.056391716003418, "best_so_far": -0.0064347474835813046}
+{"call": 17311, "smiles": "Cc1ncc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.9794914722442627, "best_so_far": -0.0064347474835813046}
+{"call": 17312, "smiles": "Cc1coc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)c1", "score": -1.1624313592910767, "best_so_far": -0.0064347474835813046}
+{"call": 17313, "smiles": "O=C(Cc1ccccc1)NC[C@@H](O)Cc1ccc(O)cc1", "score": -1.6429537534713745, "best_so_far": -0.0064347474835813046}
+{"call": 17314, "smiles": "Fc1ccc(CNC2CCN(c3cccc(Cl)c3)CC2)cc1", "score": -1.058466911315918, "best_so_far": -0.0064347474835813046}
+{"call": 17315, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.0257891416549683, "best_so_far": -0.0064347474835813046}
+{"call": 17316, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccccc1N1CC[NH+](C)CC1", "score": -1.126106858253479, "best_so_far": -0.0064347474835813046}
+{"call": 17317, "smiles": "Nc1ccc(CNc2cc(F)ccc2-c2ccccc2)cc1", "score": -1.1853513717651367, "best_so_far": -0.0064347474835813046}
+{"call": 17318, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.0361307859420776, "best_so_far": -0.0064347474835813046}
+{"call": 17319, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc1", "score": -1.0981827974319458, "best_so_far": -0.0064347474835813046}
+{"call": 17320, "smiles": "O=C(Nc1ccnn1C1CCCCC1)c1n[nH]c2ccccc12", "score": -0.9915593862533569, "best_so_far": -0.0064347474835813046}
+{"call": 17321, "smiles": "O=C(N[C@@H]1CCO[C@H]1c1ccccc1)c1c[nH]c2ccccc12", "score": -1.3060996532440186, "best_so_far": -0.0064347474835813046}
+{"call": 17322, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc3ccccc3c2)CC1", "score": -1.1349608898162842, "best_so_far": -0.0064347474835813046}
+{"call": 17323, "smiles": "O=C(NCCc1c[nH]c2ccccc12)c1ccc2[nH]ncc2c1", "score": -0.9929354786872864, "best_so_far": -0.0064347474835813046}
+{"call": 17324, "smiles": "Cc1ccc(C(=O)N2CCC[C@H]2Cc2ccc(Br)cc2)s1", "score": -1.0458402633666992, "best_so_far": -0.0064347474835813046}
+{"call": 17325, "smiles": "Cc1ccc(-c2noc(COc3ccc(Br)cc3)n2)c(F)c1", "score": -0.8846566677093506, "best_so_far": -0.0064347474835813046}
+{"call": 17326, "smiles": "CCCCc1ccc(C(=O)Nc2ccc3c(c2)CCCC3)cc1", "score": -1.1938880681991577, "best_so_far": -0.0064347474835813046}
+{"call": 17327, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0520468950271606, "best_so_far": -0.0064347474835813046}
+{"call": 17328, "smiles": "CC(=O)N1CCN(C(=O)COc2ccc(C)cc2)CC1", "score": -1.5365992784500122, "best_so_far": -0.0064347474835813046}
+{"call": 17329, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2[nH]1", "score": -0.9683697819709778, "best_so_far": -0.0064347474835813046}
+{"call": 17330, "smiles": "C[NH+]1CCC(C)(NC(=O)c2ccc(C(=O)[O-])cc2)CC1", "score": -1.4499437808990479, "best_so_far": -0.0064347474835813046}
+{"call": 17331, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "score": -0.844941258430481, "best_so_far": -0.0064347474835813046}
+{"call": 17332, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1Br", "score": -0.9434322714805603, "best_so_far": -0.0064347474835813046}
+{"call": 17333, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.0922318696975708, "best_so_far": -0.0064347474835813046}
+{"call": 17334, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1Cl", "score": -0.940235435962677, "best_so_far": -0.0064347474835813046}
+{"call": 17335, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(C)c1", "score": -1.1377630233764648, "best_so_far": -0.0064347474835813046}
+{"call": 17336, "smiles": "COCC1CCN(C(=O)c2cc(C)c3c(c2)CCN3)CC1", "score": -1.0607355833053589, "best_so_far": -0.0064347474835813046}
+{"call": 17337, "smiles": "COc1ccc(N2CCCCC2)c(C[NH+]2CCC(C)(O)C2)c1", "score": -1.5287314653396606, "best_so_far": -0.0064347474835813046}
+{"call": 17338, "smiles": "COc1ccccc1CN1CCC(c2nc3ccccc3[nH]2)CC1", "score": -1.0348267555236816, "best_so_far": -0.0064347474835813046}
+{"call": 17339, "smiles": "COc1ccc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1", "score": -0.9095548391342163, "best_so_far": -0.0064347474835813046}
+{"call": 17340, "smiles": "C[NH+]1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)C1", "score": -0.9777031540870667, "best_so_far": -0.0064347474835813046}
+{"call": 17341, "smiles": "Cc1ccc(C(=O)N2CCC(c3nc4cc(F)ccc4[nH]3)CC2)c(C)c1", "score": -0.2645343244075775, "best_so_far": -0.0064347474835813046}
+{"call": 17342, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)Nc1ccccc1N1CC[NH+](C)CC1", "score": -1.0200384855270386, "best_so_far": -0.0064347474835813046}
+{"call": 17343, "smiles": "COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(C)cc2)cc1", "score": -1.0824109315872192, "best_so_far": -0.0064347474835813046}
+{"call": 17344, "smiles": "C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H](O)c1ccc(F)cc1", "score": -1.055532455444336, "best_so_far": -0.0064347474835813046}
+{"call": 17345, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0841102600097656, "best_so_far": -0.0064347474835813046}
+{"call": 17346, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.0603618621826172, "best_so_far": -0.0064347474835813046}
+{"call": 17347, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(I)cc1", "score": -1.2430541515350342, "best_so_far": -0.0064347474835813046}
+{"call": 17348, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "score": -1.060648798942566, "best_so_far": -0.0064347474835813046}
+{"call": 17349, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCO[C@@H]1c1ccc(Cl)cc1", "score": -0.9837557673454285, "best_so_far": -0.0064347474835813046}
+{"call": 17350, "smiles": "CC1CN(Cc2cccc(F)c2)CCN1Cc1ccccc1", "score": -1.354365348815918, "best_so_far": -0.0064347474835813046}
+{"call": 17351, "smiles": "O=C(Cc1ccc(O)cc1)NCc1nc2ccccc2o1", "score": -1.4493751525878906, "best_so_far": -0.0064347474835813046}
+{"call": 17352, "smiles": "O=C(c1ccc(O)cc1)N1CCC(n2c(=O)oc3ccccc32)CC1", "score": -0.941635251045227, "best_so_far": -0.0064347474835813046}
+{"call": 17353, "smiles": "COc1ccccc1C(=O)N1CCC(c2ccc(O)cc2)CC1", "score": -1.1333351135253906, "best_so_far": -0.0064347474835813046}
+{"call": 17354, "smiles": "O=C1CSc2ccc(C3CCN(C(=O)c4ccccc4)CC3)cc2N1", "score": -0.7591814398765564, "best_so_far": -0.0064347474835813046}
+{"call": 17355, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1", "score": -0.977560818195343, "best_so_far": -0.0064347474835813046}
+{"call": 17356, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2nc(S)[nH]c2c1", "score": -0.8551671504974365, "best_so_far": -0.0064347474835813046}
+{"call": 17357, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(O)cc3)oc2c1", "score": -1.2894434928894043, "best_so_far": -0.0064347474835813046}
+{"call": 17358, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -0.7274808883666992, "best_so_far": -0.0064347474835813046}
+{"call": 17359, "smiles": "O=C(NCc1cc2ccc(Cl)cc2[nH]1)c1cccc(F)c1", "score": -0.9560165405273438, "best_so_far": -0.0064347474835813046}
+{"call": 17360, "smiles": "Fc1ccc([C@H]2C[C@H]2c2nc(Cc3ccccc3)no2)cc1", "score": -1.0698152780532837, "best_so_far": -0.0064347474835813046}
+{"call": 17361, "smiles": "Fc1ccc(-c2noc(SCc3ccc(F)cc3Br)n2)cc1", "score": -0.7732704281806946, "best_so_far": -0.0064347474835813046}
+{"call": 17362, "smiles": "Fc1cc(Cl)ccc1OCc1nc(-c2ccc(Cl)cc2)no1", "score": -0.7779990434646606, "best_so_far": -0.0064347474835813046}
+{"call": 17363, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Br)cc3)no2)c(F)c1", "score": -0.9609040021896362, "best_so_far": -0.0064347474835813046}
+{"call": 17364, "smiles": "CCOC1CCN(C(=O)Cc2ccc(OC)cc2)CC1", "score": -1.5783778429031372, "best_so_far": -0.0064347474835813046}
+{"call": 17365, "smiles": "COc1ccc(C[NH+]2CCC(C(=O)C(C)(C)C)CC2)cc1", "score": -1.3510730266571045, "best_so_far": -0.0064347474835813046}
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+{"call": 17369, "smiles": "C[C@H]1C[C@H](NC(=O)c2ccccc2F)C[C@@H](c2ccccc2)O1", "score": -1.1836837530136108, "best_so_far": -0.0064347474835813046}
+{"call": 17370, "smiles": "Cc1ccc(C(=O)NC2(c3ccccc3)CCOCC2)c(C)c1", "score": -1.3878586292266846, "best_so_far": -0.0064347474835813046}
+{"call": 17371, "smiles": "Cc1c(N)cccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.2010371685028076, "best_so_far": -0.0064347474835813046}
+{"call": 17372, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(O)c1", "score": -1.2477539777755737, "best_so_far": -0.0064347474835813046}
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+{"call": 17375, "smiles": "O=C(N[C@H]1C[C@H]2CCC[NH+]2C1)c1cccc(-c2ccccc2)c1", "score": -1.1880407333374023, "best_so_far": -0.0064347474835813046}
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+{"call": 17397, "smiles": "Fc1ccc(OCc2nc(-c3ccc(F)cc3F)no2)cc1", "score": -1.0066314935684204, "best_so_far": -0.0064347474835813046}
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+{"call": 17436, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": -0.0064347474835813046}
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+{"call": 17443, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": -0.0064347474835813046}
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+{"call": 17445, "smiles": "NC1CCNCC1", "score": -2.0661532878875732, "best_so_far": -0.0064347474835813046}
+{"call": 17446, "smiles": "O=CNCc1ccc(-c2nn[n-]n2)cc1", "score": -1.698662281036377, "best_so_far": -0.0064347474835813046}
+{"call": 17447, "smiles": "NC(=O)c1ccccc1", "score": -2.0427520275115967, "best_so_far": -0.0064347474835813046}
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+{"call": 17449, "smiles": "Cc1ccccc1", "score": -2.1263437271118164, "best_so_far": -0.0064347474835813046}
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+{"call": 17571, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(N3CCCCCC3)cc2)C1", "score": -1.3167576789855957, "best_so_far": -0.0064347474835813046}
+{"call": 17572, "smiles": "COc1ccc(OCCC[NH+]2CCOC3(CCCCCC3)C2)cc1", "score": -1.5605486631393433, "best_so_far": -0.0064347474835813046}
+{"call": 17573, "smiles": "Cc1cc(NC(=O)N2CCC[C@H](C(=O)[O-])C2)ccc1Cl", "score": -0.9912582039833069, "best_so_far": -0.0064347474835813046}
+{"call": 17574, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2cccc(N)c2)CC1", "score": -1.0903786420822144, "best_so_far": -0.0064347474835813046}
+{"call": 17575, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9721065163612366, "best_so_far": -0.0064347474835813046}
+{"call": 17576, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -1.1017217636108398, "best_so_far": -0.0064347474835813046}
+{"call": 17577, "smiles": "O=C(c1ccc(Cl)cc1[O-])N1CCN(Cc2ccccc2)CC1", "score": -1.0435019731521606, "best_so_far": -0.0064347474835813046}
+{"call": 17578, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4522130787372589, "best_so_far": -0.0064347474835813046}
+{"call": 17579, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7933443784713745, "best_so_far": -0.0064347474835813046}
+{"call": 17580, "smiles": "CCN1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.0533559322357178, "best_so_far": -0.0064347474835813046}
+{"call": 17581, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0847859382629395, "best_so_far": -0.0064347474835813046}
+{"call": 17582, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.1303259134292603, "best_so_far": -0.0064347474835813046}
+{"call": 17583, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.032382607460022, "best_so_far": -0.0064347474835813046}
+{"call": 17584, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40008318424224854, "best_so_far": -0.0064347474835813046}
+{"call": 17585, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0065855979919434, "best_so_far": -0.0064347474835813046}
+{"call": 17586, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccoc3C)CC2)o1", "score": -1.1189613342285156, "best_so_far": -0.0064347474835813046}
+{"call": 17587, "smiles": "Cc1ccccc1CN1CCN(C(=O)[C@@H]2CCC[NH+](C)C2)CC1", "score": -1.0775010585784912, "best_so_far": -0.0064347474835813046}
+{"call": 17588, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2cccs2)CC1", "score": -1.3605163097381592, "best_so_far": -0.0064347474835813046}
+{"call": 17589, "smiles": "CN(C(=O)N1CCC(C(C)(C)C)CC1)c1ccc(F)cc1", "score": -0.9313079118728638, "best_so_far": -0.0064347474835813046}
+{"call": 17590, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cn1", "score": -0.9168804287910461, "best_so_far": -0.0064347474835813046}
+{"call": 17591, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0153167247772217, "best_so_far": -0.0064347474835813046}
+{"call": 17592, "smiles": "Clc1ccccc1CN1CC[NH+](Cc2cc3ccccc3o2)CC1", "score": -1.0756642818450928, "best_so_far": -0.0064347474835813046}
+{"call": 17593, "smiles": "CC(=O)NC[C@@H]1CCC[NH+]1Cc1ccccc1Br", "score": -1.531482458114624, "best_so_far": -0.0064347474835813046}
+{"call": 17594, "smiles": "Cc1nc2ccc(CNC(=O)N3CCC(O)CC3)cc2[nH]1", "score": -1.1382254362106323, "best_so_far": -0.0064347474835813046}
+{"call": 17595, "smiles": "O=C(NCc1c[nH]c2ccc(Br)cc12)c1ccc(Cl)nc1", "score": -0.6911415457725525, "best_so_far": -0.0064347474835813046}
+{"call": 17596, "smiles": "Cn1cc(CNC(=O)c2ccc(F)cc2)c2ccccc21", "score": -1.072352409362793, "best_so_far": -0.0064347474835813046}
+{"call": 17597, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1cccc(Br)c1", "score": -1.2159303426742554, "best_so_far": -0.0064347474835813046}
+{"call": 17598, "smiles": "O=C(Nc1ccc(F)cc1O)N1CC[NH+](C2CCCCC2)CC1", "score": -1.1131999492645264, "best_so_far": -0.0064347474835813046}
+{"call": 17599, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(O)cc1", "score": -1.0094802379608154, "best_so_far": -0.0064347474835813046}
+{"call": 17600, "smiles": "Cc1cc(Br)cnc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.7699174880981445, "best_so_far": -0.0064347474835813046}
+{"call": 17601, "smiles": "CC(C)C(=O)N1CCCC[C@@H]1C(=O)Nc1ccn(C)n1", "score": -1.0572148561477661, "best_so_far": -0.0064347474835813046}
+{"call": 17602, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.2517147064208984, "best_so_far": -0.0064347474835813046}
+{"call": 17603, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1306442022323608, "best_so_far": -0.0064347474835813046}
+{"call": 17604, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -0.903693437576294, "best_so_far": -0.0064347474835813046}
+{"call": 17605, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.1290181875228882, "best_so_far": -0.0064347474835813046}
+{"call": 17606, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1074719429016113, "best_so_far": -0.0064347474835813046}
+{"call": 17607, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8300965428352356, "best_so_far": -0.0064347474835813046}
+{"call": 17608, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0065730810165405, "best_so_far": -0.0064347474835813046}
+{"call": 17609, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.700879693031311, "best_so_far": -0.0064347474835813046}
+{"call": 17610, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.5458908677101135, "best_so_far": -0.0064347474835813046}
+{"call": 17611, "smiles": "O=C(c1cccc2nc(O)ccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5379721522331238, "best_so_far": -0.0064347474835813046}
+{"call": 17612, "smiles": "COc1ccc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.0737793445587158, "best_so_far": -0.0064347474835813046}
+{"call": 17613, "smiles": "O=C(c1cccc2nc(O)ccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5440611243247986, "best_so_far": -0.0064347474835813046}
+{"call": 17614, "smiles": "Nc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1", "score": -1.3317612409591675, "best_so_far": -0.0064347474835813046}
+{"call": 17615, "smiles": "O=C(NCc1nc2ccc(O)cc2o1)c1ccc(F)cc1", "score": -1.120768666267395, "best_so_far": -0.0064347474835813046}
+{"call": 17616, "smiles": "Cc1ccc(C(=O)NCc2nc3ccccc3s2)cc1C", "score": -0.8657591342926025, "best_so_far": -0.0064347474835813046}
+{"call": 17617, "smiles": "O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1Cl", "score": -1.186099648475647, "best_so_far": -0.0064347474835813046}
+{"call": 17618, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@@H]1c1ccccc1", "score": -0.9559639692306519, "best_so_far": -0.0064347474835813046}
+{"call": 17619, "smiles": "Cc1ccccc1[C@H]1CCCCN1C(=O)Nc1ccc(O)cc1", "score": -1.1298431158065796, "best_so_far": -0.0064347474835813046}
+{"call": 17620, "smiles": "Cc1ccc([C@@H]2CCCCN2C(=O)Nc2ccccc2Cl)cc1", "score": -1.0665621757507324, "best_so_far": -0.0064347474835813046}
+{"call": 17621, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -1.0532647371292114, "best_so_far": -0.0064347474835813046}
+{"call": 17622, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.0760871171951294, "best_so_far": -0.0064347474835813046}
+{"call": 17623, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cn1", "score": -1.1152913570404053, "best_so_far": -0.0064347474835813046}
+{"call": 17624, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCOC2=O)cc1", "score": -1.2121946811676025, "best_so_far": -0.0064347474835813046}
+{"call": 17625, "smiles": "Cc1cc(NC(=O)C2CC(c3ccc(F)cc3)C2)n(C)n1", "score": -0.8781623840332031, "best_so_far": -0.0064347474835813046}
+{"call": 17626, "smiles": "Cc1cc(F)c(F)cc1C(=O)N1CCN(C(=O)C(C)(C)C)CC1", "score": -0.43837276101112366, "best_so_far": -0.0064347474835813046}
+{"call": 17627, "smiles": "CC(C)C(=O)N1CCN(C(=O)c2ccc(CCO)cc2)CC1", "score": -1.1551063060760498, "best_so_far": -0.0064347474835813046}
+{"call": 17628, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCC3)CC1", "score": -0.7990706562995911, "best_so_far": -0.0064347474835813046}
+{"call": 17629, "smiles": "CCCC(=O)N1CCN(C(=O)c2ccc(C(C)C)cc2)CC1", "score": -1.1986416578292847, "best_so_far": -0.0064347474835813046}
+{"call": 17630, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9447371363639832, "best_so_far": -0.0064347474835813046}
+{"call": 17631, "smiles": "O=C(c1ccc(F)nc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.045215129852295, "best_so_far": -0.0064347474835813046}
+{"call": 17632, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cn1", "score": -0.986212432384491, "best_so_far": -0.0064347474835813046}
+{"call": 17633, "smiles": "Cc1noc(C)c1C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.7422530651092529, "best_so_far": -0.0064347474835813046}
+{"call": 17634, "smiles": "CC(C)(C)OC(=O)N1CCN(c2cccc(F)c2Br)CC1", "score": -0.9235114455223083, "best_so_far": -0.0064347474835813046}
+{"call": 17635, "smiles": "CC(C)(C)N1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1", "score": -1.0923528671264648, "best_so_far": -0.0064347474835813046}
+{"call": 17636, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2F)CC1", "score": -1.059671401977539, "best_so_far": -0.0064347474835813046}
+{"call": 17637, "smiles": "CC(C)(C)C1CCN(C(=O)[C@H]2CCO[C@]3(CCC(=O)C3)C2)CC1", "score": -1.2656221389770508, "best_so_far": -0.0064347474835813046}
+{"call": 17638, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2c(F)cc(Br)cc2F)CC1", "score": -0.27349090576171875, "best_so_far": -0.0064347474835813046}
+{"call": 17639, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)c(F)cc1F", "score": -0.42340967059135437, "best_so_far": -0.0064347474835813046}
+{"call": 17640, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cl)c(F)cc2F)CC1", "score": -0.27228301763534546, "best_so_far": -0.0064347474835813046}
+{"call": 17641, "smiles": "Cc1cc(C)c(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)c(C)c1", "score": -0.6148092746734619, "best_so_far": -0.0064347474835813046}
+{"call": 17642, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.584456741809845, "best_so_far": -0.0064347474835813046}
+{"call": 17643, "smiles": "O=C(c1cc(F)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.42892125248908997, "best_so_far": -0.0064347474835813046}
+{"call": 17644, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5087607502937317, "best_so_far": -0.0064347474835813046}
+{"call": 17645, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6780513525009155, "best_so_far": -0.0064347474835813046}
+{"call": 17646, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.26519230008125305, "best_so_far": -0.0064347474835813046}
+{"call": 17647, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5099634528160095, "best_so_far": -0.0064347474835813046}
+{"call": 17648, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8035152554512024, "best_so_far": -0.0064347474835813046}
+{"call": 17649, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.42788586020469666, "best_so_far": -0.0064347474835813046}
+{"call": 17650, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0733978748321533, "best_so_far": -0.0064347474835813046}
+{"call": 17651, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5433548092842102, "best_so_far": -0.0064347474835813046}
+{"call": 17652, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c1", "score": -0.9653709530830383, "best_so_far": -0.0064347474835813046}
+{"call": 17653, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c1", "score": -0.8639957904815674, "best_so_far": -0.0064347474835813046}
+{"call": 17654, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5221367478370667, "best_so_far": -0.0064347474835813046}
+{"call": 17655, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5398454666137695, "best_so_far": -0.0064347474835813046}
+{"call": 17656, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5902079939842224, "best_so_far": -0.0064347474835813046}
+{"call": 17657, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8222503066062927, "best_so_far": -0.0064347474835813046}
+{"call": 17658, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0248922109603882, "best_so_far": -0.0064347474835813046}
+{"call": 17659, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2Br)CC1", "score": -0.8469986915588379, "best_so_far": -0.0064347474835813046}
+{"call": 17660, "smiles": "O=C(c1ccc(Cl)nc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -0.963361918926239, "best_so_far": -0.0064347474835813046}
+{"call": 17661, "smiles": "O=C(c1cccc(O)c1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.138377070426941, "best_so_far": -0.0064347474835813046}
+{"call": 17662, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -0.9368123412132263, "best_so_far": -0.0064347474835813046}
+{"call": 17663, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -0.9324711561203003, "best_so_far": -0.0064347474835813046}
+{"call": 17664, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCN3)CC1", "score": -0.7797505259513855, "best_so_far": -0.0064347474835813046}
+{"call": 17665, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -0.9311595559120178, "best_so_far": -0.0064347474835813046}
+{"call": 17666, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.510475754737854, "best_so_far": -0.0064347474835813046}
+{"call": 17667, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6589314341545105, "best_so_far": -0.0064347474835813046}
+{"call": 17668, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4280001223087311, "best_so_far": -0.0064347474835813046}
+{"call": 17669, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9161297678947449, "best_so_far": -0.0064347474835813046}
+{"call": 17670, "smiles": "O=C(NC1CCCCC1)N1CCCN(c2ccc(Cl)cc2)CC1", "score": -1.1025782823562622, "best_so_far": -0.0064347474835813046}
+{"call": 17671, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1", "score": -1.568109393119812, "best_so_far": -0.0064347474835813046}
+{"call": 17672, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(C)s3)CC2)s1", "score": -1.0224665403366089, "best_so_far": -0.0064347474835813046}
+{"call": 17673, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(C)cc3)CC2)cc1", "score": -1.4697554111480713, "best_so_far": -0.0064347474835813046}
+{"call": 17674, "smiles": "CC(C)N1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.2480931282043457, "best_so_far": -0.0064347474835813046}
+{"call": 17675, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1541476249694824, "best_so_far": -0.0064347474835813046}
+{"call": 17676, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3F)cc2)cn1", "score": -1.004662036895752, "best_so_far": -0.0064347474835813046}
+{"call": 17677, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)s1", "score": -0.7467372417449951, "best_so_far": -0.0064347474835813046}
+{"call": 17678, "smiles": "c1ccc(C2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0313457250595093, "best_so_far": -0.0064347474835813046}
+{"call": 17679, "smiles": "O=C(Cn1cccn1)N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1", "score": -1.3444311618804932, "best_so_far": -0.0064347474835813046}
+{"call": 17680, "smiles": "CCO[C@H]1CCCCN1C(=O)Nc1ncc(Br)s1", "score": -1.1859492063522339, "best_so_far": -0.0064347474835813046}
+{"call": 17681, "smiles": "C[C@@H]1CN(C(=O)N[C@@H]2CCCC[C@H]2O)CC[C@@H]1c1ccccc1", "score": -1.0883891582489014, "best_so_far": -0.0064347474835813046}
+{"call": 17682, "smiles": "Cc1ncccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0983858108520508, "best_so_far": -0.0064347474835813046}
+{"call": 17683, "smiles": "C[C@@H]1C[NH+](Cc2ccc(C[NH+]3CCCCC3)cc2)C[C@H](C)O1", "score": -1.5123440027236938, "best_so_far": -0.0064347474835813046}
+{"call": 17684, "smiles": "CN1CC[NH+](C[C@H]2CCCN(C(=O)c3ccccc3O)C2)CC1", "score": -1.1425952911376953, "best_so_far": -0.0064347474835813046}
+{"call": 17685, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)nn1", "score": -0.89088374376297, "best_so_far": -0.0064347474835813046}
+{"call": 17686, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1852445602416992, "best_so_far": -0.0064347474835813046}
+{"call": 17687, "smiles": "CC1CN(c2ccc(NC(=O)C(C)(C)C)cc2)CC(C)(C)O1", "score": -1.277318000793457, "best_so_far": -0.0064347474835813046}
+{"call": 17688, "smiles": "O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1", "score": -1.393189549446106, "best_so_far": -0.0064347474835813046}
+{"call": 17689, "smiles": "C[C@@]1(c2cccs2)CCN(C(=O)Nc2ccc(Br)cc2)C1", "score": -1.1162446737289429, "best_so_far": -0.0064347474835813046}
+{"call": 17690, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Nc2ccccc2F)CC1", "score": -0.9635605216026306, "best_so_far": -0.0064347474835813046}
+{"call": 17691, "smiles": "O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(O)cc1", "score": -0.9182829260826111, "best_so_far": -0.0064347474835813046}
+{"call": 17692, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(N2CCCC2=O)CC1", "score": -1.0665620565414429, "best_so_far": -0.0064347474835813046}
+{"call": 17693, "smiles": "CC(C)(C)c1ccc(C(=O)NC2CCC(=O)CC2)cc1", "score": -1.340122938156128, "best_so_far": -0.0064347474835813046}
+{"call": 17694, "smiles": "Cc1ccc(-c2nc(COc3ccc(F)cc3F)cs2)cc1", "score": -0.9646251201629639, "best_so_far": -0.0064347474835813046}
+{"call": 17695, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCOC2(CCCCC2)C1", "score": -1.1893742084503174, "best_so_far": -0.0064347474835813046}
+{"call": 17696, "smiles": "O=C(NCCCc1ccc(Br)cc1)N1CCc2ccccc2C1", "score": -1.0842154026031494, "best_so_far": -0.0064347474835813046}
+{"call": 17697, "smiles": "Cc1ccc(C(=O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.3872771263122559, "best_so_far": -0.0064347474835813046}
+{"call": 17698, "smiles": "Cc1coc(C(=O)Nc2cc(-c3ccccc3)n(C)n2)c1", "score": -1.1899079084396362, "best_so_far": -0.0064347474835813046}
+{"call": 17699, "smiles": "Cc1ccc(N2CCOC2=O)cc1", "score": -1.8457156419754028, "best_so_far": -0.0064347474835813046}
+{"call": 17700, "smiles": "Cc1nn(C)c2cc(C(=O)NCc3ccccc3)ccc12", "score": -0.9750295281410217, "best_so_far": -0.0064347474835813046}
+{"call": 17701, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9904645681381226, "best_so_far": -0.0064347474835813046}
+{"call": 17702, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.1257423162460327, "best_so_far": -0.0064347474835813046}
+{"call": 17703, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0468199253082275, "best_so_far": -0.0064347474835813046}
+{"call": 17704, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0251412391662598, "best_so_far": -0.0064347474835813046}
+{"call": 17705, "smiles": "Cc1[nH+]cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.1271201372146606, "best_so_far": -0.0064347474835813046}
+{"call": 17706, "smiles": "O=C(Nc1ccccc1)N1CC[S+]([O-])[C@H](c2ccccc2)C1", "score": -1.3809806108474731, "best_so_far": -0.0064347474835813046}
+{"call": 17707, "smiles": "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.1322184801101685, "best_so_far": -0.0064347474835813046}
+{"call": 17708, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202253103256226, "best_so_far": -0.0064347474835813046}
+{"call": 17709, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.187760591506958, "best_so_far": -0.0064347474835813046}
+{"call": 17710, "smiles": "Nc1cccc(NC(=O)N2CC[NH+](CCCC(=O)[O-])CC2)c1", "score": -1.4483642578125, "best_so_far": -0.0064347474835813046}
+{"call": 17711, "smiles": "C[NH+]1CC[C@]2(CCCN(C(=O)NCc3ccccc3)C2)C1", "score": -1.5611598491668701, "best_so_far": -0.0064347474835813046}
+{"call": 17712, "smiles": "C[NH+]1CCC[C@H](CNC(=O)N2CCOC3(CCCC3)C2)C1", "score": -1.5588436126708984, "best_so_far": -0.0064347474835813046}
+{"call": 17713, "smiles": "Cc1nc2cc(CNC(=O)c3ccc(F)cc3)ccc2s1", "score": -0.9538928866386414, "best_so_far": -0.0064347474835813046}
+{"call": 17714, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.0002068281173706, "best_so_far": -0.0064347474835813046}
+{"call": 17715, "smiles": "Nc1ccc(C[C@H](O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.3944389820098877, "best_so_far": -0.0064347474835813046}
+{"call": 17716, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1397336721420288, "best_so_far": -0.0064347474835813046}
+{"call": 17717, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.46493837237358093, "best_so_far": -0.0064347474835813046}
+{"call": 17718, "smiles": "CC(C)c1ccc(-c2noc(Cc3ccc(F)cc3)n2)cc1", "score": -0.9893843531608582, "best_so_far": -0.0064347474835813046}
+{"call": 17719, "smiles": "Cc1ccc(-n2cc(C[NH+]3CCC(S(N)(=O)=O)CC3)cn2)cc1", "score": -1.1338375806808472, "best_so_far": -0.0064347474835813046}
+{"call": 17720, "smiles": "Cc1cc(F)ccc1NCc1csc(-c2ccc(Cl)cc2)n1", "score": -0.7031509280204773, "best_so_far": -0.0064347474835813046}
+{"call": 17721, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(Cl)c1", "score": -0.8482136130332947, "best_so_far": -0.0064347474835813046}
+{"call": 17722, "smiles": "C[NH+]1CCC(NC(=O)NCc2ccccc2)CC1", "score": -1.6738009452819824, "best_so_far": -0.0064347474835813046}
+{"call": 17723, "smiles": "Nc1ccccc1CC(=O)N[C@H]1CCCC[C@@H]1c1ccccc1", "score": -1.2316091060638428, "best_so_far": -0.0064347474835813046}
+{"call": 17724, "smiles": "C[C@H]1CN(Cc2ccc(I)cc2)CC[NH+]1Cc1ccccc1", "score": -1.3887066841125488, "best_so_far": -0.0064347474835813046}
+{"call": 17725, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(Br)c1", "score": -1.0558617115020752, "best_so_far": -0.0064347474835813046}
+{"call": 17726, "smiles": "O=C(NCc1ccccc1O)N1CCC[C@@H](C2CCOCC2)C1", "score": -1.3177803754806519, "best_so_far": -0.0064347474835813046}
+{"call": 17727, "smiles": "Fc1ccccc1[C@@H]1CCCC[C@H]1[NH2+]Cc1c[nH]c2ccccc12", "score": -0.875560998916626, "best_so_far": -0.0064347474835813046}
+{"call": 17728, "smiles": "O=C(Cc1ccccc1Cl)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.309618353843689, "best_so_far": -0.0064347474835813046}
+{"call": 17729, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9621605277061462, "best_so_far": -0.0064347474835813046}
+{"call": 17730, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cn1", "score": -0.9119994044303894, "best_so_far": -0.0064347474835813046}
+{"call": 17731, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0750256776809692, "best_so_far": -0.0064347474835813046}
+{"call": 17732, "smiles": "CNc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0202199220657349, "best_so_far": -0.0064347474835813046}
+{"call": 17733, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(N)cc3)s2)s1", "score": -0.771763026714325, "best_so_far": -0.0064347474835813046}
+{"call": 17734, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5353179574012756, "best_so_far": -0.0064347474835813046}
+{"call": 17735, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(F)c(C)c3)CC2)cc1", "score": -0.5965500473976135, "best_so_far": -0.0064347474835813046}
+{"call": 17736, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5541630983352661, "best_so_far": -0.0064347474835813046}
+{"call": 17737, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2537083327770233, "best_so_far": -0.0064347474835813046}
+{"call": 17738, "smiles": "Fc1ccc(-c2nc(COc3ccc(F)cc3F)cs2)cc1", "score": -0.8006381988525391, "best_so_far": -0.0064347474835813046}
+{"call": 17739, "smiles": "CC(C)c1nc(C[NH+]2CCN(c3ccc(F)cc3)CC2)cs1", "score": -0.9765493869781494, "best_so_far": -0.0064347474835813046}
+{"call": 17740, "smiles": "Nc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)c(Cl)c1", "score": -0.6966639757156372, "best_so_far": -0.0064347474835813046}
+{"call": 17741, "smiles": "Cc1ccc(Cc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc1", "score": -1.1440438032150269, "best_so_far": -0.0064347474835813046}
+{"call": 17742, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCN=C2O)cc1", "score": -1.0938482284545898, "best_so_far": -0.0064347474835813046}
+{"call": 17743, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.030786395072937, "best_so_far": -0.0064347474835813046}
+{"call": 17744, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1ccc(-n2cccn2)cc1", "score": -1.1812821626663208, "best_so_far": -0.0064347474835813046}
+{"call": 17745, "smiles": "O=C(Nc1cc(Cl)ccc1O)c1ccc(-c2ccccc2)cc1", "score": -1.1747487783432007, "best_so_far": -0.0064347474835813046}
+{"call": 17746, "smiles": "Cc1ccc(-c2noc(COc3ccc(C)cc3F)n2)cc1", "score": -1.0428898334503174, "best_so_far": -0.0064347474835813046}
+{"call": 17747, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(Cl)c1", "score": -0.840855598449707, "best_so_far": -0.0064347474835813046}
+{"call": 17748, "smiles": "CN(Cc1nc(-c2ccc(F)cc2)no1)c1ccc(Br)cc1", "score": -0.9729608297348022, "best_so_far": -0.0064347474835813046}
+{"call": 17749, "smiles": "CCC(C)(O)C(=O)NCc1nc(-c2ccc(Br)cc2)no1", "score": -1.1776223182678223, "best_so_far": -0.0064347474835813046}
+{"call": 17750, "smiles": "Oc1ccccc1C[NH+]1C[C@H]2C[NH+](CC3CCCCC3)CC[C@H]2C1", "score": -1.2665919065475464, "best_so_far": -0.0064347474835813046}
+{"call": 17751, "smiles": "Fc1ccccc1OCc1c([C@@H]2CCCCO2)nc2ccccn12", "score": -0.9586870670318604, "best_so_far": -0.0064347474835813046}
+{"call": 17752, "smiles": "Cc1ccccc1C[C@@H]1CCCCN1Cc1nc2ccccc2o1", "score": -1.025185227394104, "best_so_far": -0.0064347474835813046}
+{"call": 17753, "smiles": "Cc1ccccc1C[NH+]1CC[C@H]2C[NH+](CC3CCCCC3)C[C@@H]2C1", "score": -1.2184144258499146, "best_so_far": -0.0064347474835813046}
+{"call": 17754, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)s2)o1", "score": -1.024578332901001, "best_so_far": -0.0064347474835813046}
+{"call": 17755, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(Cl)nc1", "score": -0.809722900390625, "best_so_far": -0.0064347474835813046}
+{"call": 17756, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3F)cc2)cc1", "score": -1.0556349754333496, "best_so_far": -0.0064347474835813046}
+{"call": 17757, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.036723017692566, "best_so_far": -0.0064347474835813046}
+{"call": 17758, "smiles": "O=CNCc1ccccc1", "score": -2.0145390033721924, "best_so_far": -0.0064347474835813046}
+{"call": 17759, "smiles": "Cc1cccc(C(=O)NCc2nc3ccc(C)cc3[nH]2)c1", "score": -1.0128952264785767, "best_so_far": -0.0064347474835813046}
+{"call": 17760, "smiles": "Cc1nc2cc(CNC(=O)c3ccc(Cl)nc3)ccc2o1", "score": -0.9145728349685669, "best_so_far": -0.0064347474835813046}
+{"call": 17761, "smiles": "NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)o1", "score": -1.5977470874786377, "best_so_far": -0.0064347474835813046}
+{"call": 17762, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccccc2F)CC1", "score": -0.9181630611419678, "best_so_far": -0.0064347474835813046}
+{"call": 17763, "smiles": "O=C(Nc1ccccc1O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.0757957696914673, "best_so_far": -0.0064347474835813046}
+{"call": 17764, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "score": -0.8924751877784729, "best_so_far": -0.0064347474835813046}
+{"call": 17765, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9847376346588135, "best_so_far": -0.0064347474835813046}
+{"call": 17766, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.4220656156539917, "best_so_far": -0.0064347474835813046}
+{"call": 17767, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3544546365737915, "best_so_far": -0.0064347474835813046}
+{"call": 17768, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3454935550689697, "best_so_far": -0.0064347474835813046}
+{"call": 17769, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5593910813331604, "best_so_far": -0.0064347474835813046}
+{"call": 17770, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3024957776069641, "best_so_far": -0.0064347474835813046}
+{"call": 17771, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7988791465759277, "best_so_far": -0.0064347474835813046}
+{"call": 17772, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)cc1", "score": -0.4691108465194702, "best_so_far": -0.0064347474835813046}
+{"call": 17773, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4599412977695465, "best_so_far": -0.0064347474835813046}
+{"call": 17774, "smiles": "O=C(c1cc([O-])nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5645612478256226, "best_so_far": -0.0064347474835813046}
+{"call": 17775, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547401309013367, "best_so_far": -0.0064347474835813046}
+{"call": 17776, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6530019044876099, "best_so_far": -0.0064347474835813046}
+{"call": 17777, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.458474725484848, "best_so_far": -0.0064347474835813046}
+{"call": 17778, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.3142913579940796, "best_so_far": -0.0064347474835813046}
+{"call": 17779, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.53432297706604, "best_so_far": -0.0064347474835813046}
+{"call": 17780, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1[NH3+]", "score": -0.5747214555740356, "best_so_far": -0.0064347474835813046}
+{"call": 17781, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40740612149238586, "best_so_far": -0.0064347474835813046}
+{"call": 17782, "smiles": "Cc1ccc(-c2nc(CNc3ccc(F)cc3F)cs2)cc1", "score": -0.8861117362976074, "best_so_far": -0.0064347474835813046}
+{"call": 17783, "smiles": "Clc1ccc(OCc2csc(-c3ccc(Br)cc3)n2)c(Cl)c1", "score": -0.6143016815185547, "best_so_far": -0.0064347474835813046}
+{"call": 17784, "smiles": "Cc1ccc(NCc2csc(-c3ccc(O)cc3)n2)c(C)c1", "score": -0.9525860548019409, "best_so_far": -0.0064347474835813046}
+{"call": 17785, "smiles": "Fc1ccc(-c2nc(CNc3ccc(F)cc3F)cs2)cc1", "score": -0.7210410237312317, "best_so_far": -0.0064347474835813046}
+{"call": 17786, "smiles": "Cc1ccc(Cl)cc1NCc1csc(-c2ccc(Cl)cc2)n1", "score": -0.6500731110572815, "best_so_far": -0.0064347474835813046}
+{"call": 17787, "smiles": "Fc1ccc(-c2nc(COc3ccc(F)cc3F)cs2)cc1", "score": -0.8263629078865051, "best_so_far": -0.0064347474835813046}
+{"call": 17788, "smiles": "Cc1ccc(NCc2csc(-c3ccc(Cl)cc3)n2)c(C)c1", "score": -0.7869011163711548, "best_so_far": -0.0064347474835813046}
+{"call": 17789, "smiles": "Fc1ccc(-c2nc(CNc3ccc(Cl)cc3Cl)cs2)cc1", "score": -0.5651223063468933, "best_so_far": -0.0064347474835813046}
+{"call": 17790, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(Cl)cc1", "score": -0.8881610631942749, "best_so_far": -0.0064347474835813046}
+{"call": 17791, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)cn1", "score": -0.9181579947471619, "best_so_far": -0.0064347474835813046}
+{"call": 17792, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2Cl)C1)c1ccc(F)cc1", "score": -0.8859297633171082, "best_so_far": -0.0064347474835813046}
+{"call": 17793, "smiles": "Nc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3F)C2)cc1", "score": -0.977192759513855, "best_so_far": -0.0064347474835813046}
+{"call": 17794, "smiles": "Fc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(Cl)c1", "score": -0.7792204022407532, "best_so_far": -0.0064347474835813046}
+{"call": 17795, "smiles": "Cc1ccc(OCc2nc(-c3ccc(O)cc3)no2)c(Cl)c1", "score": -1.0106430053710938, "best_so_far": -0.0064347474835813046}
+{"call": 17796, "smiles": "Fc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(F)c1", "score": -0.8503706455230713, "best_so_far": -0.0064347474835813046}
+{"call": 17797, "smiles": "Cc1cc(Br)ccc1OCc1nc(-c2ccc(Br)cc2)no1", "score": -0.803528368473053, "best_so_far": -0.0064347474835813046}
+{"call": 17798, "smiles": "CC(=O)Nc1ccc(OCc2ccccc2)cc1", "score": -1.698716640472412, "best_so_far": -0.0064347474835813046}
+{"call": 17799, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2O)cc1", "score": -1.0849357843399048, "best_so_far": -0.0064347474835813046}
+{"call": 17800, "smiles": "Cc1ccc(C(=O)C(=O)NCc2ccc(N)cc2)cc1", "score": -1.4381134510040283, "best_so_far": -0.0064347474835813046}
+{"call": 17801, "smiles": "NC(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccccc2)cc1", "score": -1.1683837175369263, "best_so_far": -0.0064347474835813046}
+{"call": 17802, "smiles": "O=C(NCc1ccc(F)cc1Cl)c1cc2ccccc2s1", "score": -0.7911761403083801, "best_so_far": -0.0064347474835813046}
+{"call": 17803, "smiles": "O=C(N[C@H]1CCCC(c2ccccc2)C1)C1CC(F)(F)C1", "score": -1.1705186367034912, "best_so_far": -0.0064347474835813046}
+{"call": 17804, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0802710056304932, "best_so_far": -0.0064347474835813046}
+{"call": 17805, "smiles": "Cc1cccc(NC(=O)N2CCC[C@@H](N3CCCC3=O)C2)c1", "score": -1.1717787981033325, "best_so_far": -0.0064347474835813046}
+{"call": 17806, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc([NH3+])cc3)CC2)cc1", "score": -1.1595823764801025, "best_so_far": -0.0064347474835813046}
+{"call": 17807, "smiles": "Oc1cccc(CC2CC[NH+](Cc3ccc(Br)cc3)CC2)c1", "score": -1.305576205253601, "best_so_far": -0.0064347474835813046}
+{"call": 17808, "smiles": "O=C(Cn1cc2ccccc2n1)NCc1ccc(F)cc1", "score": -1.289349913597107, "best_so_far": -0.0064347474835813046}
+{"call": 17809, "smiles": "CCOC(=O)c1cc(I)n(Cc2ccccc2)n1", "score": -1.3541299104690552, "best_so_far": -0.0064347474835813046}
+{"call": 17810, "smiles": "CN(C)c1cccc(C(=O)N2CCCC(c3ccccc3)C2)c1", "score": -1.2309162616729736, "best_so_far": -0.0064347474835813046}
+{"call": 17811, "smiles": "CN(C)C(O)=Nc1ccccc1CNC(=O)C1CCCCC1", "score": -1.3966678380966187, "best_so_far": -0.0064347474835813046}
+{"call": 17812, "smiles": "Cc1ccc(O)cc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1866415739059448, "best_so_far": -0.0064347474835813046}
+{"call": 17813, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.1493475437164307, "best_so_far": -0.0064347474835813046}
+{"call": 17814, "smiles": "Nc1cc(F)ccc1C(=O)N[C@H]1CCCN(c2ccccc2)C1", "score": -0.9886565804481506, "best_so_far": -0.0064347474835813046}
+{"call": 17815, "smiles": "O=C([C@@H]1CCCC[C@@H]1O)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.077856421470642, "best_so_far": -0.0064347474835813046}
+{"call": 17816, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -1.0158143043518066, "best_so_far": -0.0064347474835813046}
+{"call": 17817, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(O)cc2)cc1", "score": -1.6074388027191162, "best_so_far": -0.0064347474835813046}
+{"call": 17818, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2205878496170044, "best_so_far": -0.0064347474835813046}
+{"call": 17819, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5316343307495117, "best_so_far": -0.0064347474835813046}
+{"call": 17820, "smiles": "Cc1cc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c(C)[nH]1", "score": -0.9692184925079346, "best_so_far": -0.0064347474835813046}
+{"call": 17821, "smiles": "Cc1nc(C2CCN(C(=O)[C@H](C)OCC(C)C)CC2)no1", "score": -1.1234066486358643, "best_so_far": -0.0064347474835813046}
+{"call": 17822, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.4809650778770447, "best_so_far": -0.0064347474835813046}
+{"call": 17823, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)C[C@H]2C)cc1", "score": -1.0723347663879395, "best_so_far": -0.0064347474835813046}
+{"call": 17824, "smiles": "[NH3+][C@@H]1CCC[C@@H](C(=O)Nc2ccc(CC(F)(F)F)cc2)C1", "score": -1.0387060642242432, "best_so_far": -0.0064347474835813046}
+{"call": 17825, "smiles": "Nc1ccc(CNc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.35814368724823, "best_so_far": -0.0064347474835813046}
+{"call": 17826, "smiles": "C[NH+]1CCCN(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)CC1", "score": -1.5188279151916504, "best_so_far": -0.0064347474835813046}
+{"call": 17827, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.1161648035049438, "best_so_far": -0.0064347474835813046}
+{"call": 17828, "smiles": "Cn1nc(-c2cccc(Cl)c2)cc1C(=O)Nc1cccc(O)c1", "score": -0.7959175109863281, "best_so_far": -0.0064347474835813046}
+{"call": 17829, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "score": -1.069857120513916, "best_so_far": -0.0064347474835813046}
+{"call": 17830, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.486176609992981, "best_so_far": -0.0064347474835813046}
+{"call": 17831, "smiles": "C[C@H](Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.4240232706069946, "best_so_far": -0.0064347474835813046}
+{"call": 17832, "smiles": "Cc1cc(C(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)on1", "score": -1.1867547035217285, "best_so_far": -0.0064347474835813046}
+{"call": 17833, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1", "score": -0.3863368034362793, "best_so_far": -0.0064347474835813046}
+{"call": 17834, "smiles": "Cc1ccc(C(=O)N2CC(C)OC(C)C2)c(-c2ccc(F)cc2)n1", "score": -0.6788793802261353, "best_so_far": -0.0064347474835813046}
+{"call": 17835, "smiles": "CSc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.043494701385498, "best_so_far": -0.0064347474835813046}
+{"call": 17836, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c4cccnc34)CC2)cc1", "score": -0.47065117955207825, "best_so_far": -0.0064347474835813046}
+{"call": 17837, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.3888566493988037, "best_so_far": -0.0064347474835813046}
+{"call": 17838, "smiles": "CC1(C(=O)NC[C@@H]2CCc3ccccc3O2)CCOCC1", "score": -1.5301710367202759, "best_so_far": -0.0064347474835813046}
+{"call": 17839, "smiles": "COc1ccc(C(=O)NCc2cnc(C)s2)cc1", "score": -1.43424654006958, "best_so_far": -0.0064347474835813046}
+{"call": 17840, "smiles": "O=C(NCc1ccccc1)N1CC[C@H](O)C2(CCCC2)C1", "score": -1.5500047206878662, "best_so_far": -0.0064347474835813046}
+{"call": 17841, "smiles": "C[NH+]1CCN(C(=O)NC[C@@H]2COc3ccccc3C2)CC1", "score": -1.3813652992248535, "best_so_far": -0.0064347474835813046}
+{"call": 17842, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.915709912776947, "best_so_far": -0.0064347474835813046}
+{"call": 17843, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -1.1488807201385498, "best_so_far": -0.0064347474835813046}
+{"call": 17844, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)n[nH]1", "score": -1.0068658590316772, "best_so_far": -0.0064347474835813046}
+{"call": 17845, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.2265985012054443, "best_so_far": -0.0064347474835813046}
+{"call": 17846, "smiles": "O=C(Nc1ccc(F)cc1O)c1ccc(-c2ccccc2)cc1", "score": -1.1209917068481445, "best_so_far": -0.0064347474835813046}
+{"call": 17847, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(O)cn1", "score": -1.0224707126617432, "best_so_far": -0.0064347474835813046}
+{"call": 17848, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.035171627998352, "best_so_far": -0.0064347474835813046}
+{"call": 17849, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3619873523712158, "best_so_far": -0.0064347474835813046}
+{"call": 17850, "smiles": "Cc1cc(Br)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.038017988204956, "best_so_far": -0.0064347474835813046}
+{"call": 17851, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0230300426483154, "best_so_far": -0.0064347474835813046}
+{"call": 17852, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1cc2ccccc2o1", "score": -1.2516982555389404, "best_so_far": -0.0064347474835813046}
+{"call": 17853, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.1833254098892212, "best_so_far": -0.0064347474835813046}
+{"call": 17854, "smiles": "CN1CCN(C(=O)c2ccc(NCC(F)(F)F)cc2)CC1", "score": -1.047929048538208, "best_so_far": -0.0064347474835813046}
+{"call": 17855, "smiles": "Cc1ccc(C(=O)NCc2ccc3nc(C)[nH]c3c2)cn1", "score": -0.8779755234718323, "best_so_far": -0.0064347474835813046}
+{"call": 17856, "smiles": "O=C1C[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)CCN1", "score": -1.2537684440612793, "best_so_far": -0.0064347474835813046}
+{"call": 17857, "smiles": "Cc1cnc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)s1", "score": -0.8916937708854675, "best_so_far": -0.0064347474835813046}
+{"call": 17858, "smiles": "c1ccc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0850670337677002, "best_so_far": -0.0064347474835813046}
+{"call": 17859, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cn1", "score": -1.11701238155365, "best_so_far": -0.0064347474835813046}
+{"call": 17860, "smiles": "O=C1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)CCN1", "score": -1.1167995929718018, "best_so_far": -0.0064347474835813046}
+{"call": 17861, "smiles": "CC(C)c1ccc(-c2noc(CC(=O)N3CCOCC3)n2)cc1", "score": -1.0644645690917969, "best_so_far": -0.0064347474835813046}
+{"call": 17862, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2356655597686768, "best_so_far": -0.0064347474835813046}
+{"call": 17863, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4nc(O)ccc4c3)CC2)c1", "score": -0.658949613571167, "best_so_far": -0.0064347474835813046}
+{"call": 17864, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(N)c3)CC2)c2ccccc2n1", "score": -0.5740705728530884, "best_so_far": -0.0064347474835813046}
+{"call": 17865, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)c1", "score": -0.4937358796596527, "best_so_far": -0.0064347474835813046}
+{"call": 17866, "smiles": "O=C(N[C@@H]1CCCc2ccccc21)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7119588255882263, "best_so_far": -0.0064347474835813046}
+{"call": 17867, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCCC2)CC1", "score": -1.0631513595581055, "best_so_far": -0.0064347474835813046}
+{"call": 17868, "smiles": "CN1CCCc2cc(C(=O)N3CCC[C@@H](c4ccc(F)cc4)C3)ccc21", "score": -0.5118833184242249, "best_so_far": -0.0064347474835813046}
+{"call": 17869, "smiles": "O=C(c1ccc(F)cc1)N1CCC([NH+]2CCOC3(CCCCC3)C2)CC1", "score": -1.0730268955230713, "best_so_far": -0.0064347474835813046}
+{"call": 17870, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.460843563079834, "best_so_far": -0.0064347474835813046}
+{"call": 17871, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36543887853622437, "best_so_far": -0.0064347474835813046}
+{"call": 17872, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6596378087997437, "best_so_far": -0.0064347474835813046}
+{"call": 17873, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8348264694213867, "best_so_far": -0.0064347474835813046}
+{"call": 17874, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.31339287757873535, "best_so_far": -0.0064347474835813046}
+{"call": 17875, "smiles": "Cc1nc2ccccc2nc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3430183231830597, "best_so_far": -0.0064347474835813046}
+{"call": 17876, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5143395066261292, "best_so_far": -0.0064347474835813046}
+{"call": 17877, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(N)ccc4n3)CC2)cc1", "score": -0.6471818685531616, "best_so_far": -0.0064347474835813046}
+{"call": 17878, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cn1", "score": -1.5315250158309937, "best_so_far": -0.0064347474835813046}
+{"call": 17879, "smiles": "Cc1cccc(CNC(=O)c2cc3cc(C)ccc3o2)c1", "score": -1.2566032409667969, "best_so_far": -0.0064347474835813046}
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+{"call": 17883, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1)c1[nH]ccc1Cl", "score": -0.9512848854064941, "best_so_far": -0.0064347474835813046}
+{"call": 17884, "smiles": "O=C(NCc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1", "score": -1.4546986818313599, "best_so_far": -0.0064347474835813046}
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+{"call": 17888, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(I)c2)CC1", "score": -1.0398374795913696, "best_so_far": -0.0064347474835813046}
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+{"call": 17890, "smiles": "Cn1ccc(C(=O)Nc2nnc(-c3cccc(Br)c3)s2)n1", "score": -0.6923305988311768, "best_so_far": -0.0064347474835813046}
+{"call": 17891, "smiles": "Cc1csc(NC(=O)c2ccn(-c3cccc(F)c3)n2)n1", "score": -1.005366563796997, "best_so_far": -0.0064347474835813046}
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+{"call": 17990, "smiles": "CCOc1ccccc1C(N)=O", "score": -1.8453115224838257, "best_so_far": -0.0064347474835813046}
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+{"call": 17994, "smiles": "NC(=O)c1ccc(N2CCCC2)cc1", "score": -1.72632896900177, "best_so_far": -0.0064347474835813046}
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+{"call": 17996, "smiles": "CNC(=O)c1ccccc1", "score": -2.0095102787017822, "best_so_far": -0.0064347474835813046}
+{"call": 17997, "smiles": "CNC(=O)Cc1ccccc1", "score": -1.9466091394424438, "best_so_far": -0.0064347474835813046}
+{"call": 17998, "smiles": "O=C(NCC1CCCCC1)C(=O)NC1=CC=C1", "score": -1.7044651508331299, "best_so_far": -0.0064347474835813046}
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+{"call": 18000, "smiles": "CNC(=O)CC1CCCCC1", "score": -1.9223172664642334, "best_so_far": -0.0064347474835813046}
+{"call": 18001, "smiles": "O=CNCc1ccc(N2CCCCC2)cc1", "score": -1.7385735511779785, "best_so_far": -0.0064347474835813046}
+{"call": 18002, "smiles": "N", "score": -2.5096166133880615, "best_so_far": -0.0064347474835813046}
+{"call": 18003, "smiles": "NC(=O)C1=CC=C1", "score": -2.08465838432312, "best_so_far": -0.0064347474835813046}
+{"call": 18004, "smiles": "O=CNc1ccc(C[NH+]2CCCCC2)cc1", "score": -1.7559006214141846, "best_so_far": -0.0064347474835813046}
+{"call": 18005, "smiles": "C=O", "score": -2.4175140857696533, "best_so_far": -0.0064347474835813046}
+{"call": 18006, "smiles": "CC", "score": -2.41433048248291, "best_so_far": -0.0064347474835813046}
+{"call": 18007, "smiles": "COc1ccccc1", "score": -2.0848302841186523, "best_so_far": -0.0064347474835813046}
+{"call": 18008, "smiles": "O=CNc1ccc(Oc2ccccc2)cc1", "score": -1.818342685699463, "best_so_far": -0.0064347474835813046}
+{"call": 18009, "smiles": "O=C(Nc1ccccc1)c1ccccc1", "score": -1.8018678426742554, "best_so_far": -0.0064347474835813046}
+{"call": 18010, "smiles": "C=O", "score": -2.417513608932495, "best_so_far": -0.0064347474835813046}
+{"call": 18011, "smiles": "O=C(Nc1ccccc1)c1ccccc1", "score": -1.801866888999939, "best_so_far": -0.0064347474835813046}
+{"call": 18012, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": -0.0064347474835813046}
+{"call": 18013, "smiles": "N", "score": -2.5096166133880615, "best_so_far": -0.0064347474835813046}
+{"call": 18014, "smiles": "C=O", "score": -2.417513847351074, "best_so_far": -0.0064347474835813046}
+{"call": 18015, "smiles": "NC(=O)C(=O)Nc1ccc(-n2cccn2)cc1", "score": -1.635225534439087, "best_so_far": -0.0064347474835813046}
+{"call": 18016, "smiles": "NC(=O)C(=O)Nc1ccccc1", "score": -1.8802934885025024, "best_so_far": -0.0064347474835813046}
+{"call": 18017, "smiles": "NC(=O)C(=O)Nc1ccc(-c2nn[n-]n2)cc1", "score": -1.4121356010437012, "best_so_far": -0.0064347474835813046}
+{"call": 18018, "smiles": "NC(=O)C(=O)Nc1ccc(-c2nn[n-]n2)cc1", "score": -1.4128403663635254, "best_so_far": -0.0064347474835813046}
+{"call": 18019, "smiles": "O=CCCOc1ccccc1NC=O", "score": -1.8910549879074097, "best_so_far": -0.0064347474835813046}
+{"call": 18020, "smiles": "O=C(Nc1ccccc1O)C1CCCC1", "score": -1.7316744327545166, "best_so_far": -0.0064347474835813046}
+{"call": 18021, "smiles": "O=C1NCCOc2ccccc21", "score": -1.8652201890945435, "best_so_far": -0.0064347474835813046}
+{"call": 18022, "smiles": "O=CNc1ccccc1O", "score": -1.960196614265442, "best_so_far": -0.0064347474835813046}
+{"call": 18023, "smiles": "CNC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.675486445426941, "best_so_far": -0.0064347474835813046}
+{"call": 18024, "smiles": "CNC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.6772639751434326, "best_so_far": -0.0064347474835813046}
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+{"call": 18026, "smiles": "O=C(NC1C=CC=C1)c1ccc(N2CCCCC2)cc1", "score": -1.6109564304351807, "best_so_far": -0.0064347474835813046}
+{"call": 18027, "smiles": "O=C(NCC1CCCCC1)C(=O)NC1=CC=C1", "score": -1.706758737564087, "best_so_far": -0.0064347474835813046}
+{"call": 18028, "smiles": "O=C(NCC1CCCCC1)C(=O)NC1=CC=C1", "score": -1.7083208560943604, "best_so_far": -0.0064347474835813046}
+{"call": 18029, "smiles": "O=C(NCC1CCCCC1)C(=O)NC1=CC=C1", "score": -1.7061110734939575, "best_so_far": -0.0064347474835813046}
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+{"call": 18031, "smiles": "O=C(NC1=CC=C(SO)OC=C1)c1ccc(N2CCCC2)cc1", "score": -1.4333001375198364, "best_so_far": -0.0064347474835813046}
+{"call": 18032, "smiles": "NC(=O)c1ccc(N2CCCC2)cc1", "score": -1.7389568090438843, "best_so_far": -0.0064347474835813046}
+{"call": 18033, "smiles": "NC(=O)c1ccc(N2CCCC2)cc1", "score": -1.7389614582061768, "best_so_far": -0.0064347474835813046}
+{"call": 18034, "smiles": "NC(=O)c1ccc(N2CCCC2)cc1", "score": -1.7389609813690186, "best_so_far": -0.0064347474835813046}
+{"call": 18035, "smiles": "CC(=O)NCC1CC1C1CCCCC1", "score": -1.7269282341003418, "best_so_far": -0.0064347474835813046}
+{"call": 18036, "smiles": "CNC(C)=O", "score": -2.2357914447784424, "best_so_far": -0.0064347474835813046}
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+{"call": 18038, "smiles": "CNC(C)=O", "score": -2.184195041656494, "best_so_far": -0.0064347474835813046}
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+{"call": 18040, "smiles": "O=C(NCc1ccccc1)C(=O)NC1=CC=C1", "score": -1.7312734127044678, "best_so_far": -0.0064347474835813046}
+{"call": 18041, "smiles": "CNC(=O)C(N)=O", "score": -2.0924458503723145, "best_so_far": -0.0064347474835813046}
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+{"call": 18043, "smiles": "C1CCNCC1", "score": -2.1726460456848145, "best_so_far": -0.0064347474835813046}
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+{"call": 18047, "smiles": "CC1(C)CC[C@@H](NC(=O)c2ccnn2-c2ccccc2)C1", "score": -1.4574038982391357, "best_so_far": -0.0064347474835813046}
+{"call": 18048, "smiles": "C[C@@H]1CCN(C(=O)[C@H](C)NC(=O)Cc2ccccc2)C1", "score": -1.545518398284912, "best_so_far": -0.0064347474835813046}
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+{"call": 18050, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.1023417711257935, "best_so_far": -0.0064347474835813046}
+{"call": 18051, "smiles": "Cc1cc(NCc2ccc(N3CCCCC3)nc2)ccc1O", "score": -1.2040284872055054, "best_so_far": -0.0064347474835813046}
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+{"call": 18056, "smiles": "Cc1cc(NC(=O)c2ccn(-c3cccc(Br)c3)n2)no1", "score": -1.0125659704208374, "best_so_far": -0.0064347474835813046}
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+{"call": 18060, "smiles": "COC1CCN(C(=O)N2CC[C@@H](c3ccccc3)[C@H](C)C2)CC1", "score": -1.217413067817688, "best_so_far": -0.0064347474835813046}
+{"call": 18061, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8491176962852478, "best_so_far": -0.0064347474835813046}
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+{"call": 18071, "smiles": "COc1ccc(OCC(=O)N2CC[C@H]([NH3+])[C@H](C)C2)cc1Br", "score": -0.9645534157752991, "best_so_far": -0.0064347474835813046}
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+{"call": 18104, "smiles": "O=C(C[NH+]1CCCCCC1)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.5321621894836426, "best_so_far": -0.0064347474835813046}
+{"call": 18105, "smiles": "Cc1ccc(C(=O)N[C@H]2CC[NH2+]C[C@H]2c2ccccc2)c(F)c1", "score": -0.9704011082649231, "best_so_far": -0.0064347474835813046}
+{"call": 18106, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.8349711894989014, "best_so_far": -0.0064347474835813046}
+{"call": 18107, "smiles": "O=C(c1ccc(I)cc1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9464470148086548, "best_so_far": -0.0064347474835813046}
+{"call": 18108, "smiles": "Cc1ccc(-c2ccc(NC(=O)[C@@H]3CCCC[NH+]3C)cc2)cc1", "score": -1.1428877115249634, "best_so_far": -0.0064347474835813046}
+{"call": 18109, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4296668767929077, "best_so_far": -0.0064347474835813046}
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+{"call": 18215, "smiles": "O=C1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CCN1", "score": -1.1582947969436646, "best_so_far": -0.0064347474835813046}
+{"call": 18216, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2970799207687378, "best_so_far": -0.0064347474835813046}
+{"call": 18217, "smiles": "O=C(NC[C@H](O)Cc1cccc(F)c1)c1ccc(Cl)cc1", "score": -1.3018083572387695, "best_so_far": -0.0064347474835813046}
+{"call": 18218, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccncc2F)CC1", "score": -1.0389268398284912, "best_so_far": -0.0064347474835813046}
+{"call": 18219, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1F)c1ccc(Cl)cc1", "score": -0.9685848355293274, "best_so_far": -0.0064347474835813046}
+{"call": 18220, "smiles": "CN(C)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1", "score": -1.3635871410369873, "best_so_far": -0.0064347474835813046}
+{"call": 18221, "smiles": "CC(C)(C)[C@@H](NC(=O)c1ccccc1)c1ccc(Br)cc1", "score": -1.1664193868637085, "best_so_far": -0.0064347474835813046}
+{"call": 18222, "smiles": "Cc1cscc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.7661157846450806, "best_so_far": -0.0064347474835813046}
+{"call": 18223, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.069104790687561, "best_so_far": -0.0064347474835813046}
+{"call": 18224, "smiles": "Cc1noc(-c2ccc(NC(=O)c3cc(C)on3)cc2)n1", "score": -1.1387265920639038, "best_so_far": -0.0064347474835813046}
+{"call": 18225, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.9666682481765747, "best_so_far": -0.0064347474835813046}
+{"call": 18226, "smiles": "Cc1cnc(-c2ccccc2)c(C(=O)N[C@@H]2CCCC[C@H]2[NH3+])c1", "score": -1.0470426082611084, "best_so_far": -0.0064347474835813046}
+{"call": 18227, "smiles": "Fc1ccc(C[NH+]2CCC(Oc3ccc(F)cc3)CC2)cc1", "score": -1.3620209693908691, "best_so_far": -0.0064347474835813046}
+{"call": 18228, "smiles": "Nc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)cc1", "score": -1.0139554738998413, "best_so_far": -0.0064347474835813046}
+{"call": 18229, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "score": -1.1754436492919922, "best_so_far": -0.0064347474835813046}
+{"call": 18230, "smiles": "CC(C)C(=O)N1CCC(NC(=O)c2cc(F)ccc2O)CC1", "score": -0.8887710571289062, "best_so_far": -0.0064347474835813046}
+{"call": 18231, "smiles": "CCCC(=O)Nc1ccc(-c2noc(-c3ccccc3)n2)cc1", "score": -1.361002802848816, "best_so_far": -0.0064347474835813046}
+{"call": 18232, "smiles": "O=C(c1ccc(Oc2ncc(Cl)cc2Cl)cc1)N1CCCCC1", "score": -0.7820313572883606, "best_so_far": -0.0064347474835813046}
+{"call": 18233, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]2[C@@H]2CCCO2)cc1F", "score": -1.1114877462387085, "best_so_far": -0.0064347474835813046}
+{"call": 18234, "smiles": "Nc1ccc(C(=O)NC2(c3ccc(Br)cc3)CCC2)cc1", "score": -1.2859835624694824, "best_so_far": -0.0064347474835813046}
+{"call": 18235, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.19538152217865, "best_so_far": -0.0064347474835813046}
+{"call": 18236, "smiles": "Cc1ccccc1Oc1ccc(C(=O)N2CCC(O)CC2)cc1", "score": -1.2413580417633057, "best_so_far": -0.0064347474835813046}
+{"call": 18237, "smiles": "Cc1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1", "score": -1.621291995048523, "best_so_far": -0.0064347474835813046}
+{"call": 18238, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCCC[C@H]2c2ccccc2)c1", "score": -1.098118543624878, "best_so_far": -0.0064347474835813046}
+{"call": 18239, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)cc1Cl", "score": -0.48549532890319824, "best_so_far": -0.0064347474835813046}
+{"call": 18240, "smiles": "C[C@@H]1CN(c2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cn2)C[C@@H](C)O1", "score": -1.0375241041183472, "best_so_far": -0.0064347474835813046}
+{"call": 18241, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.423727422952652, "best_so_far": -0.0064347474835813046}
+{"call": 18242, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.49408361315727234, "best_so_far": -0.0064347474835813046}
+{"call": 18243, "smiles": "Cc1cc(C(=O)NC[C@H]2C[C@H]3CCCC[C@@H]3O2)ccc1F", "score": -1.112426519393921, "best_so_far": -0.0064347474835813046}
+{"call": 18244, "smiles": "O=C(NC[C@@H]1COC2(CCOCC2)C1)c1cccc(O)c1", "score": -1.5924928188323975, "best_so_far": -0.0064347474835813046}
+{"call": 18245, "smiles": "Cc1ccc2[nH]nc(C(=O)NCc3ccc(Br)cc3)c2c1", "score": -0.8504246473312378, "best_so_far": -0.0064347474835813046}
+{"call": 18246, "smiles": "O=C(NCc1ccc(Br)cc1)c1cc2ccc(F)cc2o1", "score": -1.0130237340927124, "best_so_far": -0.0064347474835813046}
+{"call": 18247, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1271532773971558, "best_so_far": -0.0064347474835813046}
+{"call": 18248, "smiles": "O=C(C1CCN(c2cccc(Cl)c2)CC1)N1CCC(CO)CC1", "score": -1.0275020599365234, "best_so_far": -0.0064347474835813046}
+{"call": 18249, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8927063941955566, "best_so_far": -0.0064347474835813046}
+{"call": 18250, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5324404239654541, "best_so_far": -0.0064347474835813046}
+{"call": 18251, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7858399152755737, "best_so_far": -0.0064347474835813046}
+{"call": 18252, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.0060322284698486, "best_so_far": -0.0064347474835813046}
+{"call": 18253, "smiles": "C[NH+]1CCC(NC(=O)N2CCC(c3ccc(F)cc3)CC2)CC1", "score": -1.0809539556503296, "best_so_far": -0.0064347474835813046}
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+{"call": 18255, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CC[NH+](C2CCOCC2)CC1", "score": -0.8961701989173889, "best_so_far": -0.0064347474835813046}
+{"call": 18256, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)C1CC(F)(F)C1", "score": -1.342793583869934, "best_so_far": -0.0064347474835813046}
+{"call": 18257, "smiles": "Cc1cc(Br)ccc1NC(=O)[C@@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.8797033429145813, "best_so_far": -0.0064347474835813046}
+{"call": 18258, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9559116959571838, "best_so_far": -0.0064347474835813046}
+{"call": 18259, "smiles": "C[C@H]1C[NH+](CC2CCOCC2)CCN1Cc1ccc(Cl)cc1", "score": -1.2710378170013428, "best_so_far": -0.0064347474835813046}
+{"call": 18260, "smiles": "O=C1O[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc21", "score": -1.1457951068878174, "best_so_far": -0.0064347474835813046}
+{"call": 18261, "smiles": "O=C(CCC1CCCCC1)Nc1ccc(N2CCCCC2)cc1", "score": -1.4933398962020874, "best_so_far": -0.0064347474835813046}
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+{"call": 18265, "smiles": "O=C(COc1ccccc1O)N1CCC(c2ccccc2)CC1", "score": -1.3919605016708374, "best_so_far": -0.0064347474835813046}
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+{"call": 18267, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(CC(F)(F)F)CC1", "score": -1.0666273832321167, "best_so_far": -0.0064347474835813046}
+{"call": 18268, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)[C@H]1CC12CCCC2", "score": -1.3450928926467896, "best_so_far": -0.0064347474835813046}
+{"call": 18269, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9207797646522522, "best_so_far": -0.0064347474835813046}
+{"call": 18270, "smiles": "COc1ccc(CNC(=O)[C@H]2CCC[NH+]2C)cc1", "score": -1.608755350112915, "best_so_far": -0.0064347474835813046}
+{"call": 18271, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)C[C@H](C)O1", "score": -0.9341086149215698, "best_so_far": -0.0064347474835813046}
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+{"call": 18275, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)C[C@@H](C)O1", "score": -1.0305651426315308, "best_so_far": -0.0064347474835813046}
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+{"call": 18297, "smiles": "C[C@@H]1Cc2cc(C(=O)NCc3ccccc3Cl)ccc2O1", "score": -1.062373399734497, "best_so_far": -0.0064347474835813046}
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+{"call": 18300, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1cc(Br)ccc1Cl", "score": -0.7186834216117859, "best_so_far": -0.0064347474835813046}
+{"call": 18301, "smiles": "O=C(N[C@H]1CCC(=O)N(c2ccccc2)C1)C1CCCCC1", "score": -1.4686082601547241, "best_so_far": -0.0064347474835813046}
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+{"call": 18312, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)cc1C", "score": -0.6358327269554138, "best_so_far": -0.0064347474835813046}
+{"call": 18313, "smiles": "C[C@H]1CN(C(=O)c2ccc(Cl)c(O)c2)CCN1c1ccc(F)cc1", "score": -0.6508044600486755, "best_so_far": -0.0064347474835813046}
+{"call": 18314, "smiles": "C[C@H]1CN(C(=O)c2ccc(Cl)c(N)c2)CCN1c1ccc(F)cc1", "score": -0.45082011818885803, "best_so_far": -0.0064347474835813046}
+{"call": 18315, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.502537190914154, "best_so_far": -0.0064347474835813046}
+{"call": 18316, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(I)c2)CCN1c1ccc(F)cc1", "score": -0.420328825712204, "best_so_far": -0.0064347474835813046}
+{"call": 18317, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(O)cc3)[C@H](C)C2)cc1F", "score": -0.697321355342865, "best_so_far": -0.0064347474835813046}
+{"call": 18318, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5039176940917969, "best_so_far": -0.0064347474835813046}
+{"call": 18319, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)ccc1Cl", "score": -0.49955105781555176, "best_so_far": -0.0064347474835813046}
+{"call": 18320, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.4788183867931366, "best_so_far": -0.0064347474835813046}
+{"call": 18321, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)cc1O", "score": -0.6891112327575684, "best_so_far": -0.0064347474835813046}
+{"call": 18322, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(Cl)cc1", "score": -0.4374723732471466, "best_so_far": -0.0064347474835813046}
+{"call": 18323, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.5016955137252808, "best_so_far": -0.0064347474835813046}
+{"call": 18324, "smiles": "Cc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H](C)C2)cc1F", "score": -0.5515528917312622, "best_so_far": -0.0064347474835813046}
+{"call": 18325, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.5019669532775879, "best_so_far": -0.0064347474835813046}
+{"call": 18326, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)cc1F", "score": -0.5578098893165588, "best_so_far": -0.0064347474835813046}
+{"call": 18327, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.46149468421936035, "best_so_far": -0.0064347474835813046}
+{"call": 18328, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.46494558453559875, "best_so_far": -0.0064347474835813046}
+{"call": 18329, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6019124984741211, "best_so_far": -0.0064347474835813046}
+{"call": 18330, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.701509952545166, "best_so_far": -0.0064347474835813046}
+{"call": 18331, "smiles": "Cc1cc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@H](C)C2)cc(C)n1", "score": -0.5207812190055847, "best_so_far": -0.0064347474835813046}
+{"call": 18332, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5284292697906494, "best_so_far": -0.0064347474835813046}
+{"call": 18333, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.4763289988040924, "best_so_far": -0.0064347474835813046}
+{"call": 18334, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.47455084323883057, "best_so_far": -0.0064347474835813046}
+{"call": 18335, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)nc2)CCN1c1ccc(F)c(F)c1", "score": -0.4017905592918396, "best_so_far": -0.0064347474835813046}
+{"call": 18336, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)nc2)CCN1c1ccc(F)c(F)c1", "score": -0.4107319712638855, "best_so_far": -0.0064347474835813046}
+{"call": 18337, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)nc2)CCN1c1ccc(F)c(F)c1", "score": -0.3991604447364807, "best_so_far": -0.0064347474835813046}
+{"call": 18338, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)nc2)CCN1c1ccc(F)c(F)c1", "score": -0.3987507224082947, "best_so_far": -0.0064347474835813046}
+{"call": 18339, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(I)c2)CCN1c1ccc(F)cc1", "score": -0.3047359883785248, "best_so_far": -0.0064347474835813046}
+{"call": 18340, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(I)c2)CCN1c1ccc(F)cc1", "score": -0.3157353103160858, "best_so_far": -0.0064347474835813046}
+{"call": 18341, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(I)c2)CCN1c1ccc(F)cc1", "score": -0.2818525433540344, "best_so_far": -0.0064347474835813046}
+{"call": 18342, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(I)c2)CCN1c1ccc(F)cc1", "score": -0.4147343337535858, "best_so_far": -0.0064347474835813046}
+{"call": 18343, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.5139404535293579, "best_so_far": -0.0064347474835813046}
+{"call": 18344, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.42280489206314087, "best_so_far": -0.0064347474835813046}
+{"call": 18345, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.4270704686641693, "best_so_far": -0.0064347474835813046}
+{"call": 18346, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.4238477647304535, "best_so_far": -0.0064347474835813046}
+{"call": 18347, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(Cl)cc1", "score": -0.44681039452552795, "best_so_far": -0.0064347474835813046}
+{"call": 18348, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(Cl)cc1", "score": -0.43745601177215576, "best_so_far": -0.0064347474835813046}
+{"call": 18349, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(Cl)cc1", "score": -0.4420638680458069, "best_so_far": -0.0064347474835813046}
+{"call": 18350, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(Cl)cc1", "score": -0.5259720683097839, "best_so_far": -0.0064347474835813046}
+{"call": 18351, "smiles": "C[C@@H]1CN(C(=O)c2cccc(Cl)c2)CCN1c1ccc(F)c(F)c1", "score": -0.43272772431373596, "best_so_far": -0.0064347474835813046}
+{"call": 18352, "smiles": "C[C@@H]1CN(C(=O)c2cccc(Cl)c2)CCN1c1ccc(F)c(F)c1", "score": -0.5402045249938965, "best_so_far": -0.0064347474835813046}
+{"call": 18353, "smiles": "C[C@@H]1CN(C(=O)c2cccc(Cl)c2)CCN1c1ccc(F)c(F)c1", "score": -0.4495316445827484, "best_so_far": -0.0064347474835813046}
+{"call": 18354, "smiles": "C[C@@H]1CN(C(=O)c2cccc(Cl)c2)CCN1c1ccc(F)c(F)c1", "score": -0.4067051410675049, "best_so_far": -0.0064347474835813046}
+{"call": 18355, "smiles": "C[C@H]1CN(C(=O)c2ccc(Cl)c(N)c2)CCN1c1ccc(F)cc1", "score": -0.4476034939289093, "best_so_far": -0.0064347474835813046}
+{"call": 18356, "smiles": "C[C@H]1CN(C(=O)c2ccc(Cl)c(N)c2)CCN1c1ccc(F)cc1", "score": -0.4399448335170746, "best_so_far": -0.0064347474835813046}
+{"call": 18357, "smiles": "C[C@H]1CN(C(=O)c2ccc(Cl)c(N)c2)CCN1c1ccc(F)cc1", "score": -0.4475792348384857, "best_so_far": -0.0064347474835813046}
+{"call": 18358, "smiles": "C[C@H]1CN(C(=O)c2ccc(Cl)c(N)c2)CCN1c1ccc(F)cc1", "score": -0.4566710293292999, "best_so_far": -0.0064347474835813046}
+{"call": 18359, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.45849043130874634, "best_so_far": -0.0064347474835813046}
+{"call": 18360, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4615146517753601, "best_so_far": -0.0064347474835813046}
+{"call": 18361, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4614987075328827, "best_so_far": -0.0064347474835813046}
+{"call": 18362, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4533388614654541, "best_so_far": -0.0064347474835813046}
+{"call": 18363, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4734882414340973, "best_so_far": -0.0064347474835813046}
+{"call": 18364, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4649556577205658, "best_so_far": -0.0064347474835813046}
+{"call": 18365, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.5669254064559937, "best_so_far": -0.0064347474835813046}
+{"call": 18366, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.46494051814079285, "best_so_far": -0.0064347474835813046}
+{"call": 18367, "smiles": "CCCN1CCN(C(=O)c2coc(-c3ccc(C)cc3)n2)CC1", "score": -1.0965055227279663, "best_so_far": -0.0064347474835813046}
+{"call": 18368, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0343936681747437, "best_so_far": -0.0064347474835813046}
+{"call": 18369, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8245493769645691, "best_so_far": -0.0064347474835813046}
+{"call": 18370, "smiles": "Cc1ccc2cc(C(=O)N3CCC[C@H](c4ccc(F)cc4)C3)ccc2c1", "score": -0.7346400022506714, "best_so_far": -0.0064347474835813046}
+{"call": 18371, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2262725830078125, "best_so_far": -0.0064347474835813046}
+{"call": 18372, "smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)N1", "score": -1.3386589288711548, "best_so_far": -0.0064347474835813046}
+{"call": 18373, "smiles": "C[NH+]1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1", "score": -1.289070963859558, "best_so_far": -0.0064347474835813046}
+{"call": 18374, "smiles": "Clc1ccc(CN2CCCC[C@H]2Cc2ccccc2)cc1Cl", "score": -1.090418815612793, "best_so_far": -0.0064347474835813046}
+{"call": 18375, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.00812566280365, "best_so_far": -0.0064347474835813046}
+{"call": 18376, "smiles": "O=C1C[C@@H]([NH2+]Cc2ccc(Cl)cc2)CN1c1ccccc1", "score": -1.279625415802002, "best_so_far": -0.0064347474835813046}
+{"call": 18377, "smiles": "C[C@](O)(CC(=O)NCc1ccc(Br)cc1)C1CCCCC1", "score": -1.465081810951233, "best_so_far": -0.0064347474835813046}
+{"call": 18378, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nccs2)cc1", "score": -0.9565559029579163, "best_so_far": -0.0064347474835813046}
+{"call": 18379, "smiles": "Fc1ccc(CC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1888808012008667, "best_so_far": -0.0064347474835813046}
+{"call": 18380, "smiles": "Fc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)c(Cl)c1", "score": -0.7337126731872559, "best_so_far": -0.0064347474835813046}
+{"call": 18381, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccc(F)cc1)[C@H]1CCC1(F)F", "score": -0.8464738130569458, "best_so_far": -0.0064347474835813046}
+{"call": 18382, "smiles": "Cc1ccc(NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.412729024887085, "best_so_far": -0.0064347474835813046}
+{"call": 18383, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(-c2ccccc2)nc1", "score": -0.871728777885437, "best_so_far": -0.0064347474835813046}
+{"call": 18384, "smiles": "C[C@@H]1CN(C(=O)NC2CC(c3ccccc3)C2)C[C@H](C)O1", "score": -1.4132071733474731, "best_so_far": -0.0064347474835813046}
+{"call": 18385, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.704650640487671, "best_so_far": -0.0064347474835813046}
+{"call": 18386, "smiles": "CCOc1ccc(NC(=O)c2ccc(Br)o2)cc1", "score": -1.5654689073562622, "best_so_far": -0.0064347474835813046}
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+{"call": 18388, "smiles": "O=C(c1cc2ccccc2[nH]1)N1CCC[C@@H]1Cc1ccccc1", "score": -1.185019850730896, "best_so_far": -0.0064347474835813046}
+{"call": 18389, "smiles": "COc1ccc(Cc2ccc(-c3nc4ccccc4o3)cc2)cc1", "score": -1.0997586250305176, "best_so_far": -0.0064347474835813046}
+{"call": 18390, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2808128595352173, "best_so_far": -0.0064347474835813046}
+{"call": 18391, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874332547187805, "best_so_far": -0.0064347474835813046}
+{"call": 18392, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.0354862213134766, "best_so_far": -0.0064347474835813046}
+{"call": 18393, "smiles": "Cc1cc(C(=O)N2CCOC(C)(C)C2)c(-c2ccc(F)cc2)nn1", "score": -0.7089849710464478, "best_so_far": -0.0064347474835813046}
+{"call": 18394, "smiles": "Cc1noc(C)c1CN1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.026860237121582, "best_so_far": -0.0064347474835813046}
+{"call": 18395, "smiles": "O=C1CN(C(=O)Nc2ccccc2-c2ccccc2)CCN1", "score": -1.3520156145095825, "best_so_far": -0.0064347474835813046}
+{"call": 18396, "smiles": "O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1", "score": -1.3774325847625732, "best_so_far": -0.0064347474835813046}
+{"call": 18397, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1785953044891357, "best_so_far": -0.0064347474835813046}
+{"call": 18398, "smiles": "O=C(NC1CCCC1)N1CCC[C@H]1c1ccc(F)c(Cl)c1", "score": -0.9242702126502991, "best_so_far": -0.0064347474835813046}
+{"call": 18399, "smiles": "Cc1cc(NC(=O)c2csnc2-c2ccc(F)cc2)no1", "score": -0.9382179379463196, "best_so_far": -0.0064347474835813046}
+{"call": 18400, "smiles": "Cc1cc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.44524848461151123, "best_so_far": -0.0064347474835813046}
+{"call": 18401, "smiles": "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCSCC3)cc2)CC1", "score": -0.9375697374343872, "best_so_far": -0.0064347474835813046}
+{"call": 18402, "smiles": "Cc1ccc([C@@H]2OCC[C@@H]2NC(=O)c2ccc(C)o2)cc1", "score": -1.3759427070617676, "best_so_far": -0.0064347474835813046}
+{"call": 18403, "smiles": "Cc1nnc(NC(=O)c2noc(-c3ccc(F)cc3)n2)s1", "score": -0.7365936636924744, "best_so_far": -0.0064347474835813046}
+{"call": 18404, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2445000410079956, "best_so_far": -0.0064347474835813046}
+{"call": 18405, "smiles": "Cc1ccc(CSc2noc(-c3ccc(Br)cc3Cl)n2)cc1", "score": -0.6658208966255188, "best_so_far": -0.0064347474835813046}
+{"call": 18406, "smiles": "Cc1ccc(-c2nnc(COc3ccc(F)cc3Cl)o2)cc1", "score": -0.9116308689117432, "best_so_far": -0.0064347474835813046}
+{"call": 18407, "smiles": "CCCn1ncc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)c1C", "score": -0.6651259660720825, "best_so_far": -0.0064347474835813046}
+{"call": 18408, "smiles": "Cc1ccccc1C1CCN(C(=O)N[C@H]2CCC[NH+](C)C2)CC1", "score": -1.0464566946029663, "best_so_far": -0.0064347474835813046}
+{"call": 18409, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC([NH+]3CCOCC3)CC2)cc1", "score": -1.1949312686920166, "best_so_far": -0.0064347474835813046}
+{"call": 18410, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4788191616535187, "best_so_far": -0.0064347474835813046}
+{"call": 18411, "smiles": "C[C@H]1CN(c2ccc(F)cc2)CC[C@@H]1NC(=O)c1ccccc1", "score": -1.0403553247451782, "best_so_far": -0.0064347474835813046}
+{"call": 18412, "smiles": "C[NH+]1CCN(c2cccc(C(=O)Nc3ccccc3Cl)c2)CC1", "score": -1.0698952674865723, "best_so_far": -0.0064347474835813046}
+{"call": 18413, "smiles": "C[C@H](CCNC(=O)c1ccc(-c2ccccc2)cc1)C(=O)[O-]", "score": -1.4182744026184082, "best_so_far": -0.0064347474835813046}
+{"call": 18414, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cn1", "score": -1.0837548971176147, "best_so_far": -0.0064347474835813046}
+{"call": 18415, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2771127223968506, "best_so_far": -0.0064347474835813046}
+{"call": 18416, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9710196852684021, "best_so_far": -0.0064347474835813046}
+{"call": 18417, "smiles": "O=C(Nc1ccc(I)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0273375511169434, "best_so_far": -0.0064347474835813046}
+{"call": 18418, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2457211017608643, "best_so_far": -0.0064347474835813046}
+{"call": 18419, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.988030195236206, "best_so_far": -0.0064347474835813046}
+{"call": 18420, "smiles": "Nc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0452696084976196, "best_so_far": -0.0064347474835813046}
+{"call": 18421, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125236988067627, "best_so_far": -0.0064347474835813046}
+{"call": 18422, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)nc1", "score": -0.9343457818031311, "best_so_far": -0.0064347474835813046}
+{"call": 18423, "smiles": "Cc1ncc(C(=O)NC2(C)CC[NH+](C3CCCC3)CC2)s1", "score": -1.0561445951461792, "best_so_far": -0.0064347474835813046}
+{"call": 18424, "smiles": "Cc1cc(C(=O)NCCC(=O)N2CCCC2)ccc1Br", "score": -1.2268469333648682, "best_so_far": -0.0064347474835813046}
+{"call": 18425, "smiles": "Cc1cc(C(=O)NC2CC[NH+](CC(C)C)CC2)ccc1O", "score": -1.2970725297927856, "best_so_far": -0.0064347474835813046}
+{"call": 18426, "smiles": "Cc1ncc(C(=O)Nc2cc(Cl)ccc2N2CCCC2)s1", "score": -0.7535580992698669, "best_so_far": -0.0064347474835813046}
+{"call": 18427, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.5200096368789673, "best_so_far": -0.0064347474835813046}
+{"call": 18428, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9980505704879761, "best_so_far": -0.0064347474835813046}
+{"call": 18429, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)on1", "score": -1.1313743591308594, "best_so_far": -0.0064347474835813046}
+{"call": 18430, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.031439185142517, "best_so_far": -0.0064347474835813046}
+{"call": 18431, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4408606290817261, "best_so_far": -0.0064347474835813046}
+{"call": 18432, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6737293601036072, "best_so_far": -0.0064347474835813046}
+{"call": 18433, "smiles": "Cc1cc(F)c(F)cc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.40592700242996216, "best_so_far": -0.0064347474835813046}
+{"call": 18434, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5176419019699097, "best_so_far": -0.0064347474835813046}
+{"call": 18435, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.8036426901817322, "best_so_far": -0.0064347474835813046}
+{"call": 18436, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5749871730804443, "best_so_far": -0.0064347474835813046}
+{"call": 18437, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5830604434013367, "best_so_far": -0.0064347474835813046}
+{"call": 18438, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4806046783924103, "best_so_far": -0.0064347474835813046}
+{"call": 18439, "smiles": "[NH3+]CCc1ccc(C(=O)N2CCC[C@H]2c2ccc(O)cc2)cc1", "score": -1.131927251815796, "best_so_far": -0.0064347474835813046}
+{"call": 18440, "smiles": "CCCCn1nccc1C(=O)N1CCC[C@@H]1c1ccc(Cl)cc1", "score": -0.855471134185791, "best_so_far": -0.0064347474835813046}
+{"call": 18441, "smiles": "CC(C)C1CC(C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)C1", "score": -0.7819761633872986, "best_so_far": -0.0064347474835813046}
+{"call": 18442, "smiles": "CCCCn1nccc1C(=O)N1CCC[C@@H]1c1ccc(F)cc1", "score": -1.0400111675262451, "best_so_far": -0.0064347474835813046}
+{"call": 18443, "smiles": "Cc1ccc(-c2nc(C[NH+]3CCO[C@@]4(CCC[C@@H](C)C4)C3)no2)cc1", "score": -1.0932012796401978, "best_so_far": -0.0064347474835813046}
+{"call": 18444, "smiles": "CS(=O)(=O)c1ccc(-c2nc(Cc3ccc(O)cc3)no2)cc1", "score": -1.159510612487793, "best_so_far": -0.0064347474835813046}
+{"call": 18445, "smiles": "Fc1ccc(-c2nc(COc3ccc(Cl)cc3)no2)c(Cl)c1", "score": -0.7631869316101074, "best_so_far": -0.0064347474835813046}
+{"call": 18446, "smiles": "Cc1ccc(CSc2noc(-c3ccc(F)cc3Cl)n2)cc1", "score": -0.7537566423416138, "best_so_far": -0.0064347474835813046}
+{"call": 18447, "smiles": "Cn1cc(NC(=O)c2noc(-c3ccc(F)cc3)n2)cn1", "score": -1.1511179208755493, "best_so_far": -0.0064347474835813046}
+{"call": 18448, "smiles": "Cc1nc(NC(=O)c2noc(-c3cccc(Br)c3)n2)n[nH]1", "score": -0.7115689516067505, "best_so_far": -0.0064347474835813046}
+{"call": 18449, "smiles": "CC(C)Oc1ccc(-c2nc(-c3ccc(Cl)nc3)no2)cc1", "score": -1.018273949623108, "best_so_far": -0.0064347474835813046}
+{"call": 18450, "smiles": "Cn1cc(NC(=O)c2noc(-c3ccc(Cl)cc3)n2)cn1", "score": -1.0780776739120483, "best_so_far": -0.0064347474835813046}
+{"call": 18451, "smiles": "Cc1nc(NC(=O)N2CC[NH+](C3CCCC3)[C@@H](C)C2)cs1", "score": -0.9141915440559387, "best_so_far": -0.0064347474835813046}
+{"call": 18452, "smiles": "Cc1cc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cs1", "score": -0.9503300786018372, "best_so_far": -0.0064347474835813046}
+{"call": 18453, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3)c(F)c2)o1", "score": -1.1822718381881714, "best_so_far": -0.0064347474835813046}
+{"call": 18454, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3)c(F)c2)s1", "score": -0.9926430583000183, "best_so_far": -0.0064347474835813046}
+{"call": 18455, "smiles": "Cc1ccc(-c2nnc(CSc3ccc(F)cc3Cl)o2)cc1", "score": -0.7695133090019226, "best_so_far": -0.0064347474835813046}
+{"call": 18456, "smiles": "Fc1ccc(OCc2nnc(-c3ccc(Cl)cc3)o2)c(F)c1", "score": -0.8556210994720459, "best_so_far": -0.0064347474835813046}
+{"call": 18457, "smiles": "CC(Cc1ccccc1)Sc1nnc(-c2ccc(Cl)cc2)o1", "score": -1.1927027702331543, "best_so_far": -0.0064347474835813046}
+{"call": 18458, "smiles": "Fc1ccc(-c2nnc(COc3ccc(Cl)cc3F)o2)cc1", "score": -0.8486148118972778, "best_so_far": -0.0064347474835813046}
+{"call": 18459, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCO[C@@H](c2ccccc2)C1", "score": -1.105294108390808, "best_so_far": -0.0064347474835813046}
+{"call": 18460, "smiles": "Cc1ccc(Br)cc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1094413995742798, "best_so_far": -0.0064347474835813046}
+{"call": 18461, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0900976657867432, "best_so_far": -0.0064347474835813046}
+{"call": 18462, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.8945819735527039, "best_so_far": -0.0064347474835813046}
+{"call": 18463, "smiles": "Cc1ccc(C2CCN(C(=O)c3c(F)cc(F)cc3F)CC2)cc1", "score": -0.478164941072464, "best_so_far": -0.0064347474835813046}
+{"call": 18464, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.41717594861984253, "best_so_far": -0.0064347474835813046}
+{"call": 18465, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.3398737609386444, "best_so_far": -0.0064347474835813046}
+{"call": 18466, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.27256980538368225, "best_so_far": -0.0064347474835813046}
+{"call": 18467, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5198987126350403, "best_so_far": -0.0064347474835813046}
+{"call": 18468, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3451520502567291, "best_so_far": -0.0064347474835813046}
+{"call": 18469, "smiles": "O=C1CCc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc21", "score": -0.639189600944519, "best_so_far": -0.0064347474835813046}
+{"call": 18470, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.41599041223526, "best_so_far": -0.0064347474835813046}
+{"call": 18471, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1O", "score": -0.6976473331451416, "best_so_far": -0.0064347474835813046}
+{"call": 18472, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.277866005897522, "best_so_far": -0.0064347474835813046}
+{"call": 18473, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)ccc1F", "score": -0.5416672229766846, "best_so_far": -0.0064347474835813046}
+{"call": 18474, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4804224669933319, "best_so_far": -0.0064347474835813046}
+{"call": 18475, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.28021079301834106, "best_so_far": -0.0064347474835813046}
+{"call": 18476, "smiles": "O=C(c1cc(F)c(O)c(Cl)c1)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.3929266035556793, "best_so_far": -0.0064347474835813046}
+{"call": 18477, "smiles": "Cc1ccc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cccc2n1", "score": -0.47297579050064087, "best_so_far": -0.0064347474835813046}
+{"call": 18478, "smiles": "CN=C(O)c1cccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c1", "score": -0.7615125775337219, "best_so_far": -0.0064347474835813046}
+{"call": 18479, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5436586737632751, "best_so_far": -0.0064347474835813046}
+{"call": 18480, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1I", "score": -0.29238003492355347, "best_so_far": -0.0064347474835813046}
+{"call": 18481, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6406734585762024, "best_so_far": -0.0064347474835813046}
+{"call": 18482, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.3727196156978607, "best_so_far": -0.0064347474835813046}
+{"call": 18483, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.614562451839447, "best_so_far": -0.0064347474835813046}
+{"call": 18484, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4947987496852875, "best_so_far": -0.0064347474835813046}
+{"call": 18485, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.41398870944976807, "best_so_far": -0.0064347474835813046}
+{"call": 18486, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3845342695713043, "best_so_far": -0.0064347474835813046}
+{"call": 18487, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6516571044921875, "best_so_far": -0.0064347474835813046}
+{"call": 18488, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4723525643348694, "best_so_far": -0.0064347474835813046}
+{"call": 18489, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.42228272557258606, "best_so_far": -0.0064347474835813046}
+{"call": 18490, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4415830075740814, "best_so_far": -0.0064347474835813046}
+{"call": 18491, "smiles": "O=C(N[C@H]1CC12CCC2)c1noc(-c2cccc(Br)c2)n1", "score": -0.9670882225036621, "best_so_far": -0.0064347474835813046}
+{"call": 18492, "smiles": "Cc1cccc(-c2nc(C(=O)Nc3ncc(C)o3)no2)c1", "score": -1.1657377481460571, "best_so_far": -0.0064347474835813046}
+{"call": 18493, "smiles": "Cn1ccc(NC(=O)c2noc(-c3cccc(O)c3)n2)n1", "score": -1.1309971809387207, "best_so_far": -0.0064347474835813046}
+{"call": 18494, "smiles": "Cn1cc(NC(=O)c2noc(-c3cccc(F)c3)n2)cn1", "score": -1.0524024963378906, "best_so_far": -0.0064347474835813046}
+{"call": 18495, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3283749520778656, "best_so_far": -0.0064347474835813046}
+{"call": 18496, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.2600669264793396, "best_so_far": -0.0064347474835813046}
+{"call": 18497, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3564058542251587, "best_so_far": -0.0064347474835813046}
+{"call": 18498, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3688637316226959, "best_so_far": -0.0064347474835813046}
+{"call": 18499, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.2801198959350586, "best_so_far": -0.0064347474835813046}
+{"call": 18500, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.27374371886253357, "best_so_far": -0.0064347474835813046}
+{"call": 18501, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.27666381001472473, "best_so_far": -0.0064347474835813046}
+{"call": 18502, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.36999866366386414, "best_so_far": -0.0064347474835813046}
+{"call": 18503, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3764186203479767, "best_so_far": -0.0064347474835813046}
+{"call": 18504, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.2766907811164856, "best_so_far": -0.0064347474835813046}
+{"call": 18505, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.27670523524284363, "best_so_far": -0.0064347474835813046}
+{"call": 18506, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.2652488052845001, "best_so_far": -0.0064347474835813046}
+{"call": 18507, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1I", "score": -0.28665781021118164, "best_so_far": -0.0064347474835813046}
+{"call": 18508, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1I", "score": -0.28650200366973877, "best_so_far": -0.0064347474835813046}
+{"call": 18509, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1I", "score": -0.29030418395996094, "best_so_far": -0.0064347474835813046}
+{"call": 18510, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1I", "score": -0.28971827030181885, "best_so_far": -0.0064347474835813046}
+{"call": 18511, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.3229195177555084, "best_so_far": -0.0064347474835813046}
+{"call": 18512, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.34236589074134827, "best_so_far": -0.0064347474835813046}
+{"call": 18513, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.3426404297351837, "best_so_far": -0.0064347474835813046}
+{"call": 18514, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.43726015090942383, "best_so_far": -0.0064347474835813046}
+{"call": 18515, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4092887043952942, "best_so_far": -0.0064347474835813046}
+{"call": 18516, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3355255722999573, "best_so_far": -0.0064347474835813046}
+{"call": 18517, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.31368568539619446, "best_so_far": -0.0064347474835813046}
+{"call": 18518, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3451451063156128, "best_so_far": -0.0064347474835813046}
+{"call": 18519, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.46193185448646545, "best_so_far": -0.0064347474835813046}
+{"call": 18520, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.36739563941955566, "best_so_far": -0.0064347474835813046}
+{"call": 18521, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.4726446568965912, "best_so_far": -0.0064347474835813046}
+{"call": 18522, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.370430052280426, "best_so_far": -0.0064347474835813046}
+{"call": 18523, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39826375246047974, "best_so_far": -0.0064347474835813046}
+{"call": 18524, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39490610361099243, "best_so_far": -0.0064347474835813046}
+{"call": 18525, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3958628177642822, "best_so_far": -0.0064347474835813046}
+{"call": 18526, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39270561933517456, "best_so_far": -0.0064347474835813046}
+{"call": 18527, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccn(C)n3)s2)cc1", "score": -0.856164813041687, "best_so_far": -0.0064347474835813046}
+{"call": 18528, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(Cl)nc4ccccc34)CC2)cc1", "score": -0.42656785249710083, "best_so_far": -0.0064347474835813046}
+{"call": 18529, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)cc1O", "score": -1.2192143201828003, "best_so_far": -0.0064347474835813046}
+{"call": 18530, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(F)c1", "score": -1.104400396347046, "best_so_far": -0.0064347474835813046}
+{"call": 18531, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(N)c1", "score": -0.9915862679481506, "best_so_far": -0.0064347474835813046}
+{"call": 18532, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)[C@H]1CCCC[C@H]1O", "score": -1.0431666374206543, "best_so_far": -0.0064347474835813046}
+{"call": 18533, "smiles": "CN1CCN(c2cccc(OCc3ccc(F)cc3)c2)CC1", "score": -1.3243799209594727, "best_so_far": -0.0064347474835813046}
+{"call": 18534, "smiles": "Fc1cccc(OC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1", "score": -1.2828370332717896, "best_so_far": -0.0064347474835813046}
+{"call": 18535, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.151537537574768, "best_so_far": -0.0064347474835813046}
+{"call": 18536, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1O", "score": -1.1650900840759277, "best_so_far": -0.0064347474835813046}
+{"call": 18537, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccccc2)C(=O)C1", "score": -1.4704668521881104, "best_so_far": -0.0064347474835813046}
+{"call": 18538, "smiles": "Cc1cc2nc(-c3ccc(C(=O)N4CCCC[C@@H]4C)cc3)[nH]c2cc1C", "score": -0.31773144006729126, "best_so_far": -0.0064347474835813046}
+{"call": 18539, "smiles": "Cc1nc(Cc2ccccc2)cc(Nc2ccc(F)cc2)n1", "score": -1.060722827911377, "best_so_far": -0.0064347474835813046}
+{"call": 18540, "smiles": "O=C(CC1CCCCC1)Nc1ccccc1Cl", "score": -1.6109237670898438, "best_so_far": -0.0064347474835813046}
+{"call": 18541, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Br)cc2)o1", "score": -1.2056608200073242, "best_so_far": -0.0064347474835813046}
+{"call": 18542, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)ns1", "score": -0.8756586909294128, "best_so_far": -0.0064347474835813046}
+{"call": 18543, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.5233718156814575, "best_so_far": -0.0064347474835813046}
+{"call": 18544, "smiles": "Cc1ccsc1C(=O)N1CC[NH+](Cc2cc(F)ccc2F)CC1", "score": -0.7285671830177307, "best_so_far": -0.0064347474835813046}
+{"call": 18545, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5229319930076599, "best_so_far": -0.0064347474835813046}
+{"call": 18546, "smiles": "CC(C)N1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.0029082298278809, "best_so_far": -0.0064347474835813046}
+{"call": 18547, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4599076211452484, "best_so_far": -0.0064347474835813046}
+{"call": 18548, "smiles": "CN=C(O)c1cccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "score": -0.7881808876991272, "best_so_far": -0.0064347474835813046}
+{"call": 18549, "smiles": "O=C(Nc1ccc(Cl)nc1)C(=O)Nc1cccc(F)c1", "score": -1.2043884992599487, "best_so_far": -0.0064347474835813046}
+{"call": 18550, "smiles": "O=C(c1ccc(Cl)cc1)N1CCCC[C@@H]1CCc1ccccc1", "score": -1.2681727409362793, "best_so_far": -0.0064347474835813046}
+{"call": 18551, "smiles": "Cc1nc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)cs1", "score": -0.9005527496337891, "best_so_far": -0.0064347474835813046}
+{"call": 18552, "smiles": "Clc1cccc(N2CCC[C@H]([NH2+]Cc3ccc(Br)cc3)C2)c1", "score": -1.1035491228103638, "best_so_far": -0.0064347474835813046}
+{"call": 18553, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.0464820861816406, "best_so_far": -0.0064347474835813046}
+{"call": 18554, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccccc2N)cc1Cl", "score": -0.8627880811691284, "best_so_far": -0.0064347474835813046}
+{"call": 18555, "smiles": "Clc1ccc(CN2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "score": -1.2001503705978394, "best_so_far": -0.0064347474835813046}
+{"call": 18556, "smiles": "Cc1ccc(C[NH+]2CCC(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.425106167793274, "best_so_far": -0.0064347474835813046}
+{"call": 18557, "smiles": "CCCCCCCCCCCCCCCC(=O)Nc1ccc(OCC)cc1", "score": -1.5459842681884766, "best_so_far": -0.0064347474835813046}
+{"call": 18558, "smiles": "O=C(N[C@@H]1CCN(c2cccc(Br)c2)C1=O)C1CCCCC1", "score": -1.0318143367767334, "best_so_far": -0.0064347474835813046}
+{"call": 18559, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.38948220014572144, "best_so_far": -0.0064347474835813046}
+{"call": 18560, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9036409258842468, "best_so_far": -0.0064347474835813046}
+{"call": 18561, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.109322190284729, "best_so_far": -0.0064347474835813046}
+{"call": 18562, "smiles": "O=C(c1ncccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -0.8857642412185669, "best_so_far": -0.0064347474835813046}
+{"call": 18563, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40007585287094116, "best_so_far": -0.0064347474835813046}
+{"call": 18564, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4664548635482788, "best_so_far": -0.0064347474835813046}
+{"call": 18565, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.116998314857483, "best_so_far": -0.0064347474835813046}
+{"call": 18566, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -1.1380834579467773, "best_so_far": -0.0064347474835813046}
+{"call": 18567, "smiles": "O=C(c1cc(Br)ccc1F)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4183008670806885, "best_so_far": -0.0064347474835813046}
+{"call": 18568, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)c1cc2ccccc2o1", "score": -1.0029171705245972, "best_so_far": -0.0064347474835813046}
+{"call": 18569, "smiles": "O=C(c1cc(Cl)cc(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.31158342957496643, "best_so_far": -0.0064347474835813046}
+{"call": 18570, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c(F)c1", "score": -0.4896913170814514, "best_so_far": -0.0064347474835813046}
+{"call": 18571, "smiles": "CCC[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.734272301197052, "best_so_far": -0.0064347474835813046}
+{"call": 18572, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)cc1Cl", "score": -0.8402882814407349, "best_so_far": -0.0064347474835813046}
+{"call": 18573, "smiles": "COc1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)c1", "score": -1.2986152172088623, "best_so_far": -0.0064347474835813046}
+{"call": 18574, "smiles": "CCCCC(=O)N1CCN(c2ccc(NC(C)=O)cc2)CC1", "score": -1.3640573024749756, "best_so_far": -0.0064347474835813046}
+{"call": 18575, "smiles": "O=C(NC1CCN(c2cc(Cl)ccc2O)CC1)c1ccccn1", "score": -0.9223906397819519, "best_so_far": -0.0064347474835813046}
+{"call": 18576, "smiles": "Cc1ccc(O)c(CNC(=O)c2cc(F)cc(F)c2F)c1", "score": -0.6599619388580322, "best_so_far": -0.0064347474835813046}
+{"call": 18577, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(-c3ccccc3)nc2)c1", "score": -1.0544406175613403, "best_so_far": -0.0064347474835813046}
+{"call": 18578, "smiles": "Cc1ccc(O)c(C(=O)N[C@H]2CCCO[C@H]2c2ccccc2)c1", "score": -1.204870343208313, "best_so_far": -0.0064347474835813046}
+{"call": 18579, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.3262393474578857, "best_so_far": -0.0064347474835813046}
+{"call": 18580, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4ccc(O)nc34)CC2)cc1", "score": -0.7246581315994263, "best_so_far": -0.0064347474835813046}
+{"call": 18581, "smiles": "O=C(c1cc(F)ccc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0260112285614014, "best_so_far": -0.0064347474835813046}
+{"call": 18582, "smiles": "Cc1ccc2cc(C(=O)N3CC[C@@H](c4ccccc4)[C@H](C)C3)ccc2n1", "score": -0.557013988494873, "best_so_far": -0.0064347474835813046}
+{"call": 18583, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nc1", "score": -1.0317447185516357, "best_so_far": -0.0064347474835813046}
+{"call": 18584, "smiles": "O=C(CNC(=O)c1cccc(Cl)c1)c1ccc(F)cc1", "score": -1.2276850938796997, "best_so_far": -0.0064347474835813046}
+{"call": 18585, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.2324542999267578, "best_so_far": -0.0064347474835813046}
+{"call": 18586, "smiles": "C[C@@H]1CN(c2ccccc2)CC[C@H]1NC(=O)c1ccc(F)cc1", "score": -1.0305216312408447, "best_so_far": -0.0064347474835813046}
+{"call": 18587, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)c(O)c1", "score": -1.1643506288528442, "best_so_far": -0.0064347474835813046}
+{"call": 18588, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2cc(Br)ccc2F)cc1", "score": -0.7913330793380737, "best_so_far": -0.0064347474835813046}
+{"call": 18589, "smiles": "CC(C)(C)n1ccc(C(=O)Nc2ccc3nc[nH]c3c2)n1", "score": -1.0092480182647705, "best_so_far": -0.0064347474835813046}
+{"call": 18590, "smiles": "CC(C)(C)c1cccc(NC(=O)c2ccc(Cl)cc2O)c1", "score": -1.024139165878296, "best_so_far": -0.0064347474835813046}
+{"call": 18591, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)C[C@H]2C)cc1F", "score": -0.5000077486038208, "best_so_far": -0.0064347474835813046}
+{"call": 18592, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.39512374997138977, "best_so_far": -0.0064347474835813046}
+{"call": 18593, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.37687698006629944, "best_so_far": -0.0064347474835813046}
+{"call": 18594, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3464982509613037, "best_so_far": -0.0064347474835813046}
+{"call": 18595, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.0836656093597412, "best_so_far": -0.0064347474835813046}
+{"call": 18596, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5338069200515747, "best_so_far": -0.0064347474835813046}
+{"call": 18597, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5981415510177612, "best_so_far": -0.0064347474835813046}
+{"call": 18598, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.158460021018982, "best_so_far": -0.0064347474835813046}
+{"call": 18599, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4n3)CC2)cc1", "score": -0.5682203769683838, "best_so_far": -0.0064347474835813046}
+{"call": 18600, "smiles": "Cc1ccc(CN2CCN(C(=O)[C@@H]3CCCC[NH+]3C)CC2)cc1", "score": -1.1070793867111206, "best_so_far": -0.0064347474835813046}
+{"call": 18601, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.0996071100234985, "best_so_far": -0.0064347474835813046}
+{"call": 18602, "smiles": "CC(C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(C)(C)C", "score": -0.814781665802002, "best_so_far": -0.0064347474835813046}
+{"call": 18603, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.38354647159576416, "best_so_far": -0.0064347474835813046}
+{"call": 18604, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)ccc1O", "score": -0.5778234004974365, "best_so_far": -0.0064347474835813046}
+{"call": 18605, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4209046959877014, "best_so_far": -0.0064347474835813046}
+{"call": 18606, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42011842131614685, "best_so_far": -0.0064347474835813046}
+{"call": 18607, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.4021762013435364, "best_so_far": -0.0064347474835813046}
+{"call": 18608, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CCc2ccccc21", "score": -0.8482853770256042, "best_so_far": -0.0064347474835813046}
+{"call": 18609, "smiles": "Cc1cc(N2CCN(C(=O)c3cc(F)ccc3Cl)CC2)ccc1F", "score": -0.4020416736602783, "best_so_far": -0.0064347474835813046}
+{"call": 18610, "smiles": "Cc1cc(NC(=O)N2CCC[C@@H](S(C)(=O)=O)CC2)ccc1Cl", "score": -0.9940587282180786, "best_so_far": -0.0064347474835813046}
+{"call": 18611, "smiles": "CC1(C)CCCN(C(=O)c2ccc(NC(=O)[O-])cc2)C1", "score": -1.439039707183838, "best_so_far": -0.0064347474835813046}
+{"call": 18612, "smiles": "C[C@@H]1CN(C(=O)c2cc3ccccc3nc2O)CC[C@@H]1c1ccccc1", "score": -0.6615375280380249, "best_so_far": -0.0064347474835813046}
+{"call": 18613, "smiles": "C[C@@H]1CN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)CC[C@H]1C[NH3+]", "score": -0.8325001001358032, "best_so_far": -0.0064347474835813046}
+{"call": 18614, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)[C@H](C)C2)ccc1F", "score": -0.6643224358558655, "best_so_far": -0.0064347474835813046}
+{"call": 18615, "smiles": "Cc1ccc(F)c(CNC(=O)c2cc3c(s2)CC[NH2+]C3)c1", "score": -0.762556791305542, "best_so_far": -0.0064347474835813046}
+{"call": 18616, "smiles": "Cc1ccc(Cl)c(CNC(=O)[C@@H]2CCS(=O)(=O)C2)c1", "score": -1.2807304859161377, "best_so_far": -0.0064347474835813046}
+{"call": 18617, "smiles": "Cc1ccc(C)c(NC(=O)Nc2ccc3c(c2)OCO3)c1", "score": -1.23533034324646, "best_so_far": -0.0064347474835813046}
+{"call": 18618, "smiles": "Cc1ccc([NH3+])c(NC(=O)Nc2cc(Br)c(F)cc2C)c1", "score": -0.7439191937446594, "best_so_far": -0.0064347474835813046}
+{"call": 18619, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c4ccccc34)CC2)cc1", "score": -0.6666010618209839, "best_so_far": -0.0064347474835813046}
+{"call": 18620, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1", "score": -0.9363785982131958, "best_so_far": -0.0064347474835813046}
+{"call": 18621, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0066641569137573, "best_so_far": -0.0064347474835813046}
+{"call": 18622, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6491256952285767, "best_so_far": -0.0064347474835813046}
+{"call": 18623, "smiles": "O=C(c1ccc(Cl)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.471721351146698, "best_so_far": -0.0064347474835813046}
+{"call": 18624, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1O", "score": -0.6986034512519836, "best_so_far": -0.0064347474835813046}
+{"call": 18625, "smiles": "O=C(c1ccc(Cl)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.466940701007843, "best_so_far": -0.0064347474835813046}
+{"call": 18626, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4244125485420227, "best_so_far": -0.0064347474835813046}
+{"call": 18627, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4190061688423157, "best_so_far": -0.0064347474835813046}
+{"call": 18628, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5682281255722046, "best_so_far": -0.0064347474835813046}
+{"call": 18629, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4409622251987457, "best_so_far": -0.0064347474835813046}
+{"call": 18630, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2783476412296295, "best_so_far": -0.0064347474835813046}
+{"call": 18631, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5474532246589661, "best_so_far": -0.0064347474835813046}
+{"call": 18632, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.45997732877731323, "best_so_far": -0.0064347474835813046}
+{"call": 18633, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.31560182571411133, "best_so_far": -0.0064347474835813046}
+{"call": 18634, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.5151864290237427, "best_so_far": -0.0064347474835813046}
+{"call": 18635, "smiles": "Nc1cc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.41828009486198425, "best_so_far": -0.0064347474835813046}
+{"call": 18636, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.49141043424606323, "best_so_far": -0.0064347474835813046}
+{"call": 18637, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.38355129957199097, "best_so_far": -0.0064347474835813046}
+{"call": 18638, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5230334401130676, "best_so_far": -0.0064347474835813046}
+{"call": 18639, "smiles": "Cc1ccc(F)c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.4753308892250061, "best_so_far": -0.0064347474835813046}
+{"call": 18640, "smiles": "Cc1ccc(Cl)c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.3817261755466461, "best_so_far": -0.0064347474835813046}
+{"call": 18641, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c(Cl)c1", "score": -0.4183788299560547, "best_so_far": -0.0064347474835813046}
+{"call": 18642, "smiles": "Cc1ccc(F)c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.45415830612182617, "best_so_far": -0.0064347474835813046}
+{"call": 18643, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)ccc1F", "score": -0.33591657876968384, "best_so_far": -0.0064347474835813046}
+{"call": 18644, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.47953999042510986, "best_so_far": -0.0064347474835813046}
+{"call": 18645, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(c2ccc(Br)c(F)c2)CC1", "score": -0.3282906115055084, "best_so_far": -0.0064347474835813046}
+{"call": 18646, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34452417492866516, "best_so_far": -0.0064347474835813046}
+{"call": 18647, "smiles": "O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.37170201539993286, "best_so_far": -0.0064347474835813046}
+{"call": 18648, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34545230865478516, "best_so_far": -0.0064347474835813046}
+{"call": 18649, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41828978061676025, "best_so_far": -0.0064347474835813046}
+{"call": 18650, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5191308856010437, "best_so_far": -0.0064347474835813046}
+{"call": 18651, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.17982640862464905, "best_so_far": -0.0064347474835813046}
+{"call": 18652, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4189490079879761, "best_so_far": -0.0064347474835813046}
+{"call": 18653, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4266114830970764, "best_so_far": -0.0064347474835813046}
+{"call": 18654, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4131413698196411, "best_so_far": -0.0064347474835813046}
+{"call": 18655, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.2120048701763153, "best_so_far": -0.0064347474835813046}
+{"call": 18656, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.19387583434581757, "best_so_far": -0.0064347474835813046}
+{"call": 18657, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.20944921672344208, "best_so_far": -0.0064347474835813046}
+{"call": 18658, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.20543041825294495, "best_so_far": -0.0064347474835813046}
+{"call": 18659, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2862939238548279, "best_so_far": -0.0064347474835813046}
+{"call": 18660, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.27438491582870483, "best_so_far": -0.0064347474835813046}
+{"call": 18661, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.373568594455719, "best_so_far": -0.0064347474835813046}
+{"call": 18662, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2864997684955597, "best_so_far": -0.0064347474835813046}
+{"call": 18663, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.32169491052627563, "best_so_far": -0.0064347474835813046}
+{"call": 18664, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.3216850757598877, "best_so_far": -0.0064347474835813046}
+{"call": 18665, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.29401472210884094, "best_so_far": -0.0064347474835813046}
+{"call": 18666, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.31225043535232544, "best_so_far": -0.0064347474835813046}
+{"call": 18667, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(c2ccc(Br)c(F)c2)CC1", "score": -0.32442957162857056, "best_so_far": -0.0064347474835813046}
+{"call": 18668, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(c2ccc(Br)c(F)c2)CC1", "score": -0.3244282901287079, "best_so_far": -0.0064347474835813046}
+{"call": 18669, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(c2ccc(Br)c(F)c2)CC1", "score": -0.3264544606208801, "best_so_far": -0.0064347474835813046}
+{"call": 18670, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(c2ccc(Br)c(F)c2)CC1", "score": -0.32828450202941895, "best_so_far": -0.0064347474835813046}
+{"call": 18671, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)ccc1F", "score": -0.3358747065067291, "best_so_far": -0.0064347474835813046}
+{"call": 18672, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)ccc1F", "score": -0.33673548698425293, "best_so_far": -0.0064347474835813046}
+{"call": 18673, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)ccc1F", "score": -0.33846500515937805, "best_so_far": -0.0064347474835813046}
+{"call": 18674, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)ccc1F", "score": -0.338361918926239, "best_so_far": -0.0064347474835813046}
+{"call": 18675, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3484978675842285, "best_so_far": -0.0064347474835813046}
+{"call": 18676, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3502437472343445, "best_so_far": -0.0064347474835813046}
+{"call": 18677, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3487795889377594, "best_so_far": -0.0064347474835813046}
+{"call": 18678, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34665927290916443, "best_so_far": -0.0064347474835813046}
+{"call": 18679, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.348397433757782, "best_so_far": -0.0064347474835813046}
+{"call": 18680, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210776388645172, "best_so_far": -0.0064347474835813046}
+{"call": 18681, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34159055352211, "best_so_far": -0.0064347474835813046}
+{"call": 18682, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4374961256980896, "best_so_far": -0.0064347474835813046}
+{"call": 18683, "smiles": "O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.27500230073928833, "best_so_far": -0.0064347474835813046}
+{"call": 18684, "smiles": "O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.27233248949050903, "best_so_far": -0.0064347474835813046}
+{"call": 18685, "smiles": "O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2737235724925995, "best_so_far": -0.0064347474835813046}
+{"call": 18686, "smiles": "O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.37123945355415344, "best_so_far": -0.0064347474835813046}
+{"call": 18687, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)nc1", "score": -0.8798314929008484, "best_so_far": -0.0064347474835813046}
+{"call": 18688, "smiles": "Cc1ccc(CNC(=O)[C@H](C)[NH+]2CCO[C@H](C)C2)c(F)c1", "score": -1.13945734500885, "best_so_far": -0.0064347474835813046}
+{"call": 18689, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.553808331489563, "best_so_far": -0.0064347474835813046}
+{"call": 18690, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2457209825515747, "best_so_far": -0.0064347474835813046}
+{"call": 18691, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1cc2ccccc2[nH]1", "score": -1.120666742324829, "best_so_far": -0.0064347474835813046}
+{"call": 18692, "smiles": "O=C(NCCN=C(O)Cc1ccc(Br)cc1)c1ccccc1", "score": -1.4771990776062012, "best_so_far": -0.0064347474835813046}
+{"call": 18693, "smiles": "CC1(Oc2ccccc2)CCN(Cc2ccc(O)cc2)CC1", "score": -1.619744062423706, "best_so_far": -0.0064347474835813046}
+{"call": 18694, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.020385980606079, "best_so_far": -0.0064347474835813046}
+{"call": 18695, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1317877769470215, "best_so_far": -0.0064347474835813046}
+{"call": 18696, "smiles": "Cc1oc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccccc2)CC1", "score": -1.0580335855484009, "best_so_far": -0.0064347474835813046}
+{"call": 18697, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.9727907776832581, "best_so_far": -0.0064347474835813046}
+{"call": 18698, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4cncs4)cc3)CC2)cc1", "score": -1.211986780166626, "best_so_far": -0.0064347474835813046}
+{"call": 18699, "smiles": "C[C@H]1CCCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1795604228973389, "best_so_far": -0.0064347474835813046}
+{"call": 18700, "smiles": "c1ccc(N2CCN(Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.1520817279815674, "best_so_far": -0.0064347474835813046}
+{"call": 18701, "smiles": "Cc1c(C(=O)NC[C@H]2COC(C)(C)C2)oc2ccccc12", "score": -1.399832010269165, "best_so_far": -0.0064347474835813046}
+{"call": 18702, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3228027820587158, "best_so_far": -0.0064347474835813046}
+{"call": 18703, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccncc1F", "score": -0.881284773349762, "best_so_far": -0.0064347474835813046}
+{"call": 18704, "smiles": "O=C(Nc1ccccc1Cl)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8325649499893188, "best_so_far": -0.0064347474835813046}
+{"call": 18705, "smiles": "Cc1nc(O)nc(NCC2CCCCO2)c1-c1ccccc1", "score": -1.0444716215133667, "best_so_far": -0.0064347474835813046}
+{"call": 18706, "smiles": "COc1ccc(CNC(C)c2ccc(Br)cc2)cc1", "score": -1.5139611959457397, "best_so_far": -0.0064347474835813046}
+{"call": 18707, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1Cl", "score": -0.6510955691337585, "best_so_far": -0.0064347474835813046}
+{"call": 18708, "smiles": "C[NH+]1CCC[C@H](NC(=O)NCc2ccccc2)C1", "score": -1.6750109195709229, "best_so_far": -0.0064347474835813046}
+{"call": 18709, "smiles": "Cc1ccc(C(=O)N[C@@H](C)[C@H](O)c2ccc(Cl)cc2)cc1", "score": -1.1369832754135132, "best_so_far": -0.0064347474835813046}
+{"call": 18710, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.105553388595581, "best_so_far": -0.0064347474835813046}
+{"call": 18711, "smiles": "O=C1C[C@H](CNc2ccc(O)cc2)CN1c1ccccc1", "score": -1.5195683240890503, "best_so_far": -0.0064347474835813046}
+{"call": 18712, "smiles": "CC[C@@H](N)C(=O)NC1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.1368279457092285, "best_so_far": -0.0064347474835813046}
+{"call": 18713, "smiles": "O=C(c1ccc(O)cc1)N1CCC[NH+](Cc2ccccc2)CC1", "score": -1.4240847826004028, "best_so_far": -0.0064347474835813046}
+{"call": 18714, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2990190982818604, "best_so_far": -0.0064347474835813046}
+{"call": 18715, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2391729354858398, "best_so_far": -0.0064347474835813046}
+{"call": 18716, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1431885957717896, "best_so_far": -0.0064347474835813046}
+{"call": 18717, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(O)cc1", "score": -1.3607590198516846, "best_so_far": -0.0064347474835813046}
+{"call": 18718, "smiles": "O=C(Cn1nnc2ccccc21)NCc1ccc(Br)cc1", "score": -1.0366076231002808, "best_so_far": -0.0064347474835813046}
+{"call": 18719, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.213215708732605, "best_so_far": -0.0064347474835813046}
+{"call": 18720, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.7937144041061401, "best_so_far": -0.0064347474835813046}
+{"call": 18721, "smiles": "Cc1ccc([NH+]2CCN(C(=O)Cc3ccc(O)cc3)CC2)c(C)c1", "score": -1.1148419380187988, "best_so_far": -0.0064347474835813046}
+{"call": 18722, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1O", "score": -0.9051958322525024, "best_so_far": -0.0064347474835813046}
+{"call": 18723, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.9816246032714844, "best_so_far": -0.0064347474835813046}
+{"call": 18724, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(c2ccccc2F)C1", "score": -0.9457133412361145, "best_so_far": -0.0064347474835813046}
+{"call": 18725, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1492056846618652, "best_so_far": -0.0064347474835813046}
+{"call": 18726, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.3457610607147217, "best_so_far": -0.0064347474835813046}
+{"call": 18727, "smiles": "Cc1ccc(C2CCN(C(=O)NCC(C)(C)O)CC2)cc1", "score": -1.4660826921463013, "best_so_far": -0.0064347474835813046}
+{"call": 18728, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517715334892273, "best_so_far": -0.0064347474835813046}
+{"call": 18729, "smiles": "Cc1ncccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9253342747688293, "best_so_far": -0.0064347474835813046}
+{"call": 18730, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.918133020401001, "best_so_far": -0.0064347474835813046}
+{"call": 18731, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1", "score": -0.9776385426521301, "best_so_far": -0.0064347474835813046}
+{"call": 18732, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(C2CCOCC2)cc1", "score": -1.019561529159546, "best_so_far": -0.0064347474835813046}
+{"call": 18733, "smiles": "CC1(O)CCN(c2ccc(NC(=O)C3CCCC3)cc2)C1", "score": -1.529733657836914, "best_so_far": -0.0064347474835813046}
+{"call": 18734, "smiles": "O=C(Nc1ccc(-c2cc(F)ccc2F)cc1)C1CCCCC1", "score": -1.0256590843200684, "best_so_far": -0.0064347474835813046}
+{"call": 18735, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0364805459976196, "best_so_far": -0.0064347474835813046}
+{"call": 18736, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8881518244743347, "best_so_far": -0.0064347474835813046}
+{"call": 18737, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2F)cc1", "score": -0.9327399134635925, "best_so_far": -0.0064347474835813046}
+{"call": 18738, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOC3=O)cc2)cc1", "score": -1.3245718479156494, "best_so_far": -0.0064347474835813046}
+{"call": 18739, "smiles": "CC1(C)CC[C@H]1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -0.9857316613197327, "best_so_far": -0.0064347474835813046}
+{"call": 18740, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9791361689567566, "best_so_far": -0.0064347474835813046}
+{"call": 18741, "smiles": "O=C(Nc1ccc(-c2nccs2)cc1)c1ccc2[nH]ncc2c1", "score": -0.9498885273933411, "best_so_far": -0.0064347474835813046}
+{"call": 18742, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0741612911224365, "best_so_far": -0.0064347474835813046}
+{"call": 18743, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)Cc1ccc(-c2ccccc2)cc1", "score": -1.3225297927856445, "best_so_far": -0.0064347474835813046}
+{"call": 18744, "smiles": "C[C@H]1C[NH+](C2CCN(C(=O)Cc3ccc(F)cc3)CC2)C[C@H](C)O1", "score": -1.0211844444274902, "best_so_far": -0.0064347474835813046}
+{"call": 18745, "smiles": "C[C@H]1CN(C(=O)Cc2ccc(F)cc2)C[C@@H](c2ccc(F)cc2)O1", "score": -1.1105470657348633, "best_so_far": -0.0064347474835813046}
+{"call": 18746, "smiles": "CC(C)CNC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1", "score": -1.3057059049606323, "best_so_far": -0.0064347474835813046}
+{"call": 18747, "smiles": "Nc1ccc(NC(=O)NCc2ccccc2)cc1", "score": -1.6700608730316162, "best_so_far": -0.0064347474835813046}
+{"call": 18748, "smiles": "CC1(C)C[C@H](C[NH+]2CCN(Cc3ccccc3)CC2)CCO1", "score": -1.5692431926727295, "best_so_far": -0.0064347474835813046}
+{"call": 18749, "smiles": "O=C(c1ccc(Br)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.8610268235206604, "best_so_far": -0.0064347474835813046}
+{"call": 18750, "smiles": "O=C1C[C@@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)CCN1", "score": -1.3938716650009155, "best_so_far": -0.0064347474835813046}
+{"call": 18751, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(C)c3)CC2)cc1", "score": -0.9685757160186768, "best_so_far": -0.0064347474835813046}
+{"call": 18752, "smiles": "CN1CCCc2cc(N3CCN(C(=O)Cc4ccccc4)CC3)ccc21", "score": -0.8052747845649719, "best_so_far": -0.0064347474835813046}
+{"call": 18753, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6630697846412659, "best_so_far": -0.0064347474835813046}
+{"call": 18754, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8207170367240906, "best_so_far": -0.0064347474835813046}
+{"call": 18755, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.1515158414840698, "best_so_far": -0.0064347474835813046}
+{"call": 18756, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.1322985887527466, "best_so_far": -0.0064347474835813046}
+{"call": 18757, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9326615333557129, "best_so_far": -0.0064347474835813046}
+{"call": 18758, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.8984625339508057, "best_so_far": -0.0064347474835813046}
+{"call": 18759, "smiles": "Cc1ccc(F)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1", "score": -1.0906455516815186, "best_so_far": -0.0064347474835813046}
+{"call": 18760, "smiles": "C[NH+]1CC[C@]2(CCCN(C(=O)NCc3ccccc3)C2)C1", "score": -1.5594834089279175, "best_so_far": -0.0064347474835813046}
+{"call": 18761, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(N)c1", "score": -1.1314213275909424, "best_so_far": -0.0064347474835813046}
+{"call": 18762, "smiles": "Cc1cc(O)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.3509448766708374, "best_so_far": -0.0064347474835813046}
+{"call": 18763, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2502877712249756, "best_so_far": -0.0064347474835813046}
+{"call": 18764, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H](c3ccccc3)C2)c(O)c1", "score": -1.122044324874878, "best_so_far": -0.0064347474835813046}
+{"call": 18765, "smiles": "O=C(NC1CCC(c2ccccc2)CC1)c1ccc(Br)cc1F", "score": -0.8578376173973083, "best_so_far": -0.0064347474835813046}
+{"call": 18766, "smiles": "O=C(NCC(=O)N1CCc2ccc(Br)cc21)c1ccccc1", "score": -0.983339250087738, "best_so_far": -0.0064347474835813046}
+{"call": 18767, "smiles": "O=C(COc1ccccc1F)N1CCN(c2ccccc2)CC1", "score": -1.3103269338607788, "best_so_far": -0.0064347474835813046}
+{"call": 18768, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8504583239555359, "best_so_far": -0.0064347474835813046}
+{"call": 18769, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8512716293334961, "best_so_far": -0.0064347474835813046}
+{"call": 18770, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.7235152721405029, "best_so_far": -0.0064347474835813046}
+{"call": 18771, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9616971611976624, "best_so_far": -0.0064347474835813046}
+{"call": 18772, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9934353232383728, "best_so_far": -0.0064347474835813046}
+{"call": 18773, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0566879510879517, "best_so_far": -0.0064347474835813046}
+{"call": 18774, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9259519577026367, "best_so_far": -0.0064347474835813046}
+{"call": 18775, "smiles": "Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)C(C)C)cc1", "score": -1.1554383039474487, "best_so_far": -0.0064347474835813046}
+{"call": 18776, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898314476013184, "best_so_far": -0.0064347474835813046}
+{"call": 18777, "smiles": "O=C(NC[C@@H](O)c1ccc(Cl)cc1)c1ccc(F)c(O)c1", "score": -1.1849405765533447, "best_so_far": -0.0064347474835813046}
+{"call": 18778, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -1.0074080228805542, "best_so_far": -0.0064347474835813046}
+{"call": 18779, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc([O-])cc1", "score": -0.9693513512611389, "best_so_far": -0.0064347474835813046}
+{"call": 18780, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -0.9780831336975098, "best_so_far": -0.0064347474835813046}
+{"call": 18781, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9608742594718933, "best_so_far": -0.0064347474835813046}
+{"call": 18782, "smiles": "Cc1ccc(C(=O)NCC(=O)N2CCC(C)CC2)cc1", "score": -1.405863881111145, "best_so_far": -0.0064347474835813046}
+{"call": 18783, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.8740907907485962, "best_so_far": -0.0064347474835813046}
+{"call": 18784, "smiles": "Cc1cc(C)cc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c1", "score": -0.8474182486534119, "best_so_far": -0.0064347474835813046}
+{"call": 18785, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.5138448476791382, "best_so_far": -0.0064347474835813046}
+{"call": 18786, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.8911764621734619, "best_so_far": -0.0064347474835813046}
+{"call": 18787, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(C)c3)CC2)cc1", "score": -0.8621588945388794, "best_so_far": -0.0064347474835813046}
+{"call": 18788, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)ccc1F", "score": -0.7294065952301025, "best_so_far": -0.0064347474835813046}
+{"call": 18789, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6438963413238525, "best_so_far": -0.0064347474835813046}
+{"call": 18790, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8207025527954102, "best_so_far": -0.0064347474835813046}
+{"call": 18791, "smiles": "O=C(Cc1ccccc1)N1CCN(c2ccc3nc(F)ccc3c2)CC1", "score": -0.7486991286277771, "best_so_far": -0.0064347474835813046}
+{"call": 18792, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)Cc3ccccc3)CC2)c1", "score": -1.1769158840179443, "best_so_far": -0.0064347474835813046}
+{"call": 18793, "smiles": "O=C(Cc1ccccc1)N1CCN(c2ccc(F)c3ccccc23)CC1", "score": -0.7893784642219543, "best_so_far": -0.0064347474835813046}
+{"call": 18794, "smiles": "Cc1ccc2cc(N3CCN(C(=O)Cc4ccccc4)CC3)ccc2n1", "score": -0.8049349784851074, "best_so_far": -0.0064347474835813046}
+{"call": 18795, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1", "score": -0.7015734910964966, "best_so_far": -0.0064347474835813046}
+{"call": 18796, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8516973257064819, "best_so_far": -0.0064347474835813046}
+{"call": 18797, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.7580187916755676, "best_so_far": -0.0064347474835813046}
+{"call": 18798, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6711419224739075, "best_so_far": -0.0064347474835813046}
+{"call": 18799, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(O)c3)CC2)cc1", "score": -0.9783409237861633, "best_so_far": -0.0064347474835813046}
+{"call": 18800, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1C", "score": -0.8813301920890808, "best_so_far": -0.0064347474835813046}
+{"call": 18801, "smiles": "O=C(Cc1ccc(F)c(O)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9426963329315186, "best_so_far": -0.0064347474835813046}
+{"call": 18802, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1O", "score": -0.9110292196273804, "best_so_far": -0.0064347474835813046}
+{"call": 18803, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.7172737717628479, "best_so_far": -0.0064347474835813046}
+{"call": 18804, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289257049560547, "best_so_far": -0.0064347474835813046}
+{"call": 18805, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)ccc1Cl", "score": -0.6557416915893555, "best_so_far": -0.0064347474835813046}
+{"call": 18806, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.7983503937721252, "best_so_far": -0.0064347474835813046}
+{"call": 18807, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)n1", "score": -0.9378868937492371, "best_so_far": -0.0064347474835813046}
+{"call": 18808, "smiles": "Cc1cc(O)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.2603938579559326, "best_so_far": -0.0064347474835813046}
+{"call": 18809, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1O", "score": -1.165318250656128, "best_so_far": -0.0064347474835813046}
+{"call": 18810, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.9812797904014587, "best_so_far": -0.0064347474835813046}
+{"call": 18811, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599944949150085, "best_so_far": -0.0064347474835813046}
+{"call": 18812, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2F)CC1", "score": -0.9650700092315674, "best_so_far": -0.0064347474835813046}
+{"call": 18813, "smiles": "O=C(Nc1ccccc1F)N1CCCCC1", "score": -1.712660551071167, "best_so_far": -0.0064347474835813046}
+{"call": 18814, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2Cl)CC1", "score": -0.9053654074668884, "best_so_far": -0.0064347474835813046}
+{"call": 18815, "smiles": "O=C(N[C@H]1CCCN(c2ccccn2)C1)[C@H]1CC12CCCCC2", "score": -1.1950769424438477, "best_so_far": -0.0064347474835813046}
+{"call": 18816, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.5492075681686401, "best_so_far": -0.0064347474835813046}
+{"call": 18817, "smiles": "Cc1cc(C(=O)N2CCC(Cc3ccc(O)cc3)C2)on1", "score": -1.3263357877731323, "best_so_far": -0.0064347474835813046}
+{"call": 18818, "smiles": "Fc1cccc(C2CC2CNCC2CCC2)c1", "score": -1.549095869064331, "best_so_far": -0.0064347474835813046}
+{"call": 18819, "smiles": "CCOc1ccc(NCCN2CCN(C)CC2)cc1", "score": -1.6372568607330322, "best_so_far": -0.0064347474835813046}
+{"call": 18820, "smiles": "Cc1ccc(C[C@@H]2COCC[NH+]2Cc2ccc(Cl)cc2)cc1", "score": -1.3473012447357178, "best_so_far": -0.0064347474835813046}
+{"call": 18821, "smiles": "Cc1cccc(Br)c1NC(=O)C(=O)Nc1ccccc1", "score": -1.2533822059631348, "best_so_far": -0.0064347474835813046}
+{"call": 18822, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H](c2ccccc2)C1", "score": -0.9740331768989563, "best_so_far": -0.0064347474835813046}
+{"call": 18823, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4016786813735962, "best_so_far": -0.0064347474835813046}
+{"call": 18824, "smiles": "Cc1ccc(C(=O)N2CCN(c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5436091423034668, "best_so_far": -0.0064347474835813046}
+{"call": 18825, "smiles": "O=C(Nc1ccc(N2CCCC2)nc1)c1cc2ccccc2[nH]1", "score": -1.06905996799469, "best_so_far": -0.0064347474835813046}
+{"call": 18826, "smiles": "O=C1CC2(CCC(CNC(=O)c3ccccc3)CC2)O1", "score": -1.609466791152954, "best_so_far": -0.0064347474835813046}
+{"call": 18827, "smiles": "Cc1ccc(CN2CCN(C(=O)c3cccnc3N)CC2)cc1", "score": -1.0215669870376587, "best_so_far": -0.0064347474835813046}
+{"call": 18828, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Br)cc3)CC2)cc1", "score": -1.1552640199661255, "best_so_far": -0.0064347474835813046}
+{"call": 18829, "smiles": "O=C(C1CCCc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.7614630460739136, "best_so_far": -0.0064347474835813046}
+{"call": 18830, "smiles": "Cn1c(COc2ccc(F)c(F)c2)nnc1-c1ccccc1", "score": -0.8166985511779785, "best_so_far": -0.0064347474835813046}
+{"call": 18831, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2192332744598389, "best_so_far": -0.0064347474835813046}
+{"call": 18832, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.0926035642623901, "best_so_far": -0.0064347474835813046}
+{"call": 18833, "smiles": "Cc1ccc(CNC(=O)CCc2ccc(Br)cc2F)cn1", "score": -1.1299982070922852, "best_so_far": -0.0064347474835813046}
+{"call": 18834, "smiles": "Cc1cnccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0203336477279663, "best_so_far": -0.0064347474835813046}
+{"call": 18835, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3F)CC2)C1", "score": -0.9689786434173584, "best_so_far": -0.0064347474835813046}
+{"call": 18836, "smiles": "C[NH+]1CC[C@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)s2)C1", "score": -1.0756043195724487, "best_so_far": -0.0064347474835813046}
+{"call": 18837, "smiles": "CCC(C)(C)C(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.5730745792388916, "best_so_far": -0.0064347474835813046}
+{"call": 18838, "smiles": "CC[NH+]1CCC(CNC(=O)c2ccc(C)s2)CC1", "score": -1.5872482061386108, "best_so_far": -0.0064347474835813046}
+{"call": 18839, "smiles": "O=C(Nc1ccc(O)cc1F)c1ccc(N2CCOCC2)cc1", "score": -1.1375454664230347, "best_so_far": -0.0064347474835813046}
+{"call": 18840, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4275813102722168, "best_so_far": -0.0064347474835813046}
+{"call": 18841, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.9132946729660034, "best_so_far": -0.0064347474835813046}
+{"call": 18842, "smiles": "Cc1ccc(-c2ccc(C(=O)Nc3ccccc3F)cn2)cc1", "score": -0.9977927207946777, "best_so_far": -0.0064347474835813046}
+{"call": 18843, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0569663047790527, "best_so_far": -0.0064347474835813046}
+{"call": 18844, "smiles": "Cc1cc(NC(=O)c2ccn(C)c2)n(C2CCCCC2)n1", "score": -1.0970698595046997, "best_so_far": -0.0064347474835813046}
+{"call": 18845, "smiles": "O=C(c1cccnc1-c1ccc(F)cc1)N1CCOC2(CC[NH2+]CC2)C1", "score": -1.0177497863769531, "best_so_far": -0.0064347474835813046}
+{"call": 18846, "smiles": "Nc1ccc(OC2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.1981754302978516, "best_so_far": -0.0064347474835813046}
+{"call": 18847, "smiles": "CC[NH+]1CCC(C(=O)N2CCC(c3ccc(Br)cc3)CC2)CC1", "score": -0.9486182332038879, "best_so_far": -0.0064347474835813046}
+{"call": 18848, "smiles": "Cc1ccc(O)cc1C(=O)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.1062031984329224, "best_so_far": -0.0064347474835813046}
+{"call": 18849, "smiles": "[NH3+][C@@H](CC(=O)N1CC[NH+](CC2CCCC2)CC1)c1ccccc1", "score": -1.5080174207687378, "best_so_far": -0.0064347474835813046}
+{"call": 18850, "smiles": "Cc1ccc(F)c(C(=O)N2CC[NH+](CC3CCOCC3)CC2)c1", "score": -1.2093815803527832, "best_so_far": -0.0064347474835813046}
+{"call": 18851, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3[O-])CC2)cc1", "score": -1.3050273656845093, "best_so_far": -0.0064347474835813046}
+{"call": 18852, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0112087726593018, "best_so_far": -0.0064347474835813046}
+{"call": 18853, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9608839750289917, "best_so_far": -0.0064347474835813046}
+{"call": 18854, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)nc3)CC2)cc1", "score": -1.0943855047225952, "best_so_far": -0.0064347474835813046}
+{"call": 18855, "smiles": "[NH3+][C@@H](CC(=O)NCc1ccc(F)c(Br)c1)c1ccccc1", "score": -1.1129378080368042, "best_so_far": -0.0064347474835813046}
+{"call": 18856, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.238735318183899, "best_so_far": -0.0064347474835813046}
+{"call": 18857, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(C)c1", "score": -1.1015827655792236, "best_so_far": -0.0064347474835813046}
+{"call": 18858, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.259993553161621, "best_so_far": -0.0064347474835813046}
+{"call": 18859, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2083826065063477, "best_so_far": -0.0064347474835813046}
+{"call": 18860, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3734614849090576, "best_so_far": -0.0064347474835813046}
+{"call": 18861, "smiles": "Cc1ccc(CN2CCC(Cc3ccccc3)C2=O)cc1", "score": -1.5129414796829224, "best_so_far": -0.0064347474835813046}
+{"call": 18862, "smiles": "CC(C)Oc1ccc(C[NH+]2CCOC3(CCOCC3)C2)cc1", "score": -1.5874700546264648, "best_so_far": -0.0064347474835813046}
+{"call": 18863, "smiles": "Cc1cccnc1N1CCC(NC(=O)c2ccc(Br)cc2)CC1", "score": -0.8402722477912903, "best_so_far": -0.0064347474835813046}
+{"call": 18864, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "score": -0.8627421855926514, "best_so_far": -0.0064347474835813046}
+{"call": 18865, "smiles": "C[C@H]1C[C@H](NC(=O)N2CCC[C@@H](c3ccccc3F)C2)CCO1", "score": -1.0678077936172485, "best_so_far": -0.0064347474835813046}
+{"call": 18866, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0323638916015625, "best_so_far": -0.0064347474835813046}
+{"call": 18867, "smiles": "O=C(c1ccc(F)cc1O)N1CCC(Cc2ccccc2)CC1", "score": -1.2368190288543701, "best_so_far": -0.0064347474835813046}
+{"call": 18868, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cn1", "score": -0.9094125032424927, "best_so_far": -0.0064347474835813046}
+{"call": 18869, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1794108152389526, "best_so_far": -0.0064347474835813046}
+{"call": 18870, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0700111389160156, "best_so_far": -0.0064347474835813046}
+{"call": 18871, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)on2)s1", "score": -1.111432671546936, "best_so_far": -0.0064347474835813046}
+{"call": 18872, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@@H]2C1)c1conc1-c1ccccc1", "score": -1.0629287958145142, "best_so_far": -0.0064347474835813046}
+{"call": 18873, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0093421936035156, "best_so_far": -0.0064347474835813046}
+{"call": 18874, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.1692651510238647, "best_so_far": -0.0064347474835813046}
+{"call": 18875, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.5022212266921997, "best_so_far": -0.0064347474835813046}
+{"call": 18876, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)cc2)cc1", "score": -1.3855756521224976, "best_so_far": -0.0064347474835813046}
+{"call": 18877, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8173623085021973, "best_so_far": -0.0064347474835813046}
+{"call": 18878, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.9978024959564209, "best_so_far": -0.0064347474835813046}
+{"call": 18879, "smiles": "O=C(c1ccccc1O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.1731133460998535, "best_so_far": -0.0064347474835813046}
+{"call": 18880, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.7490307688713074, "best_so_far": -0.0064347474835813046}
+{"call": 18881, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0800888538360596, "best_so_far": -0.0064347474835813046}
+{"call": 18882, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.3706669211387634, "best_so_far": -0.0064347474835813046}
+{"call": 18883, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8268993496894836, "best_so_far": -0.0064347474835813046}
+{"call": 18884, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3681608736515045, "best_so_far": -0.0064347474835813046}
+{"call": 18885, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.7296984791755676, "best_so_far": -0.0064347474835813046}
+{"call": 18886, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4583730101585388, "best_so_far": -0.0064347474835813046}
+{"call": 18887, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCOC(c2ccccc2Cl)C1", "score": -1.0832961797714233, "best_so_far": -0.0064347474835813046}
+{"call": 18888, "smiles": "CC(C)(C)CC(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.4024866819381714, "best_so_far": -0.0064347474835813046}
+{"call": 18889, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7933096289634705, "best_so_far": -0.0064347474835813046}
+{"call": 18890, "smiles": "Nc1ccc(N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1", "score": -0.9182649850845337, "best_so_far": -0.0064347474835813046}
+{"call": 18891, "smiles": "Cc1ccc([C@H]2C[C@H](C(=O)Nc3ccc(N)cc3)C2)cc1", "score": -1.212841510772705, "best_so_far": -0.0064347474835813046}
+{"call": 18892, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9721317291259766, "best_so_far": -0.0064347474835813046}
+{"call": 18893, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1133394241333008, "best_so_far": -0.0064347474835813046}
+{"call": 18894, "smiles": "Cc1coc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)c1", "score": -0.8294063210487366, "best_so_far": -0.0064347474835813046}
+{"call": 18895, "smiles": "C[C@@H]1CCC[C@@H]1S(=O)(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.8184088468551636, "best_so_far": -0.0064347474835813046}
+{"call": 18896, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.673696517944336, "best_so_far": -0.0064347474835813046}
+{"call": 18897, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6063138842582703, "best_so_far": -0.0064347474835813046}
+{"call": 18898, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5138298869132996, "best_so_far": -0.0064347474835813046}
+{"call": 18899, "smiles": "CCC1CCN(C(=O)[C@@H]2CCCN(c3ccc(Cl)cc3)C2)CC1", "score": -0.9293172359466553, "best_so_far": -0.0064347474835813046}
+{"call": 18900, "smiles": "[NH3+]CC1CCN(C(=O)[C@@H]2CCC[C@@H](c3ccc(F)cc3)C2)CC1", "score": -0.9980208873748779, "best_so_far": -0.0064347474835813046}
+{"call": 18901, "smiles": "CC(C)C1CCN(C(=O)C2CCN(c3ccccn3)CC2)CC1", "score": -0.9033674001693726, "best_so_far": -0.0064347474835813046}
+{"call": 18902, "smiles": "CC(C)[NH+]1CCCC[C@H]1C(=O)N1CCC(c2ccccc2)CC1", "score": -1.0496493577957153, "best_so_far": -0.0064347474835813046}
+{"call": 18903, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2161823511123657, "best_so_far": -0.0064347474835813046}
+{"call": 18904, "smiles": "Cc1cnccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0238832235336304, "best_so_far": -0.0064347474835813046}
+{"call": 18905, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2111908197402954, "best_so_far": -0.0064347474835813046}
+{"call": 18906, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9312452673912048, "best_so_far": -0.0064347474835813046}
+{"call": 18907, "smiles": "C[C@H]1CCCCCN1C(=O)N[C@@H]1CCO[C@@H]1c1ccc(F)cc1", "score": -1.0237419605255127, "best_so_far": -0.0064347474835813046}
+{"call": 18908, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC2CC(c3ccc(Cl)cc3)C2)C1", "score": -1.0556541681289673, "best_so_far": -0.0064347474835813046}
+{"call": 18909, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)ns1", "score": -0.9777112603187561, "best_so_far": -0.0064347474835813046}
+{"call": 18910, "smiles": "Cc1csc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)n1", "score": -1.02073073387146, "best_so_far": -0.0064347474835813046}
+{"call": 18911, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7649219036102295, "best_so_far": -0.0064347474835813046}
+{"call": 18912, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5094382166862488, "best_so_far": -0.0064347474835813046}
+{"call": 18913, "smiles": "O=C(c1ccc(F)c2nccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28842052817344666, "best_so_far": -0.0064347474835813046}
+{"call": 18914, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6883065700531006, "best_so_far": -0.0064347474835813046}
+{"call": 18915, "smiles": "Nc1ccc2cccc(C(=O)N3CCC[C@@H](c4ccc(F)cc4)C3)c2c1", "score": -0.5492669939994812, "best_so_far": -0.0064347474835813046}
+{"call": 18916, "smiles": "O=C1CCc2cc(C(=O)N3CCC[C@@H](c4ccc(F)cc4)C3)ccc21", "score": -0.7361874580383301, "best_so_far": -0.0064347474835813046}
+{"call": 18917, "smiles": "Cc1ccc2ccc(C(=O)N3CCC[C@@H](c4ccc(F)cc4)C3)nc2c1", "score": -0.5183407068252563, "best_so_far": -0.0064347474835813046}
+{"call": 18918, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.35602593421936035, "best_so_far": -0.0064347474835813046}
+{"call": 18919, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.578057587146759, "best_so_far": -0.0064347474835813046}
+{"call": 18920, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.41876184940338135, "best_so_far": -0.0064347474835813046}
+{"call": 18921, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4n3)CC2)cc1", "score": -0.5331773161888123, "best_so_far": -0.0064347474835813046}
+{"call": 18922, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5418351292610168, "best_so_far": -0.0064347474835813046}
+{"call": 18923, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9114120602607727, "best_so_far": -0.0064347474835813046}
+{"call": 18924, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.44717514514923096, "best_so_far": -0.0064347474835813046}
+{"call": 18925, "smiles": "O=C(c1cc(F)c(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2893078029155731, "best_so_far": -0.0064347474835813046}
+{"call": 18926, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6471292972564697, "best_so_far": -0.0064347474835813046}
+{"call": 18927, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5758600234985352, "best_so_far": -0.0064347474835813046}
+{"call": 18928, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3481293022632599, "best_so_far": -0.0064347474835813046}
+{"call": 18929, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4829038083553314, "best_so_far": -0.0064347474835813046}
+{"call": 18930, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6954514980316162, "best_so_far": -0.0064347474835813046}
+{"call": 18931, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5282854437828064, "best_so_far": -0.0064347474835813046}
+{"call": 18932, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4824134111404419, "best_so_far": -0.0064347474835813046}
+{"call": 18933, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4610227048397064, "best_so_far": -0.0064347474835813046}
+{"call": 18934, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(O)c(O)c3)CC2)cc1", "score": -0.7772514820098877, "best_so_far": -0.0064347474835813046}
+{"call": 18935, "smiles": "Cc1ccc([C@@H]2CCCN(C(=O)c3cc(C)nc4ccccc34)C2)cc1", "score": -0.6040855646133423, "best_so_far": -0.0064347474835813046}
+{"call": 18936, "smiles": "Cc1ccc(C(=O)N2CCCC(c3ccc(F)cc3)C2)c2nccnc12", "score": -0.35038092732429504, "best_so_far": -0.0064347474835813046}
+{"call": 18937, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.7468008995056152, "best_so_far": -0.0064347474835813046}
+{"call": 18938, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)c1", "score": -0.8660363554954529, "best_so_far": -0.0064347474835813046}
+{"call": 18939, "smiles": "O=C(Nc1ccccc1Br)C1CCN(c2ccc(Br)cc2)CC1", "score": -0.7955837845802307, "best_so_far": -0.0064347474835813046}
+{"call": 18940, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2ccc(O)cc2)CC1", "score": -1.1932942867279053, "best_so_far": -0.0064347474835813046}
+{"call": 18941, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8126922845840454, "best_so_far": -0.0064347474835813046}
+{"call": 18942, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8530594110488892, "best_so_far": -0.0064347474835813046}
+{"call": 18943, "smiles": "Cc1ccc(NC(=O)c2ccn(-c3ccccc3Cl)n2)c(F)c1", "score": -0.7038967609405518, "best_so_far": -0.0064347474835813046}
+{"call": 18944, "smiles": "Cc1ccc(OC2CCN(C(=O)[C@H](C)[S+]([O-])C(C)C)CC2)cc1", "score": -1.0194954872131348, "best_so_far": -0.0064347474835813046}
+{"call": 18945, "smiles": "O=C(Nc1cnn(C2CCOCC2)c1)c1cc2ccccc2[nH]1", "score": -1.1701555252075195, "best_so_far": -0.0064347474835813046}
+{"call": 18946, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Br)cc3)ccc2[nH]1", "score": -0.8536568880081177, "best_so_far": -0.0064347474835813046}
+{"call": 18947, "smiles": "C[C@@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1", "score": -1.0384818315505981, "best_so_far": -0.0064347474835813046}
+{"call": 18948, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.103847861289978, "best_so_far": -0.0064347474835813046}
+{"call": 18949, "smiles": "O=C(Cc1ccccc1)[C@H]1CCN(C(=O)c2ccccc2)C1", "score": -1.5028131008148193, "best_so_far": -0.0064347474835813046}
+{"call": 18950, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.098306655883789, "best_so_far": -0.0064347474835813046}
+{"call": 18951, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.3262757062911987, "best_so_far": -0.0064347474835813046}
+{"call": 18952, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(Br)cc2Cl)CC1", "score": -0.8581740260124207, "best_so_far": -0.0064347474835813046}
+{"call": 18953, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.2347489595413208, "best_so_far": -0.0064347474835813046}
+{"call": 18954, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)c(C)c1", "score": -1.0204731225967407, "best_so_far": -0.0064347474835813046}
+{"call": 18955, "smiles": "Cc1cc(CC(=O)N[C@H]2CCC[C@H]2c2ccccc2)no1", "score": -1.437925100326538, "best_so_far": -0.0064347474835813046}
+{"call": 18956, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565173625946045, "best_so_far": -0.0064347474835813046}
+{"call": 18957, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9637654423713684, "best_so_far": -0.0064347474835813046}
+{"call": 18958, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.1508734226226807, "best_so_far": -0.0064347474835813046}
+{"call": 18959, "smiles": "O=C(Nc1ncccc1Cl)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.7093279361724854, "best_so_far": -0.0064347474835813046}
+{"call": 18960, "smiles": "C[C@@H]1CCC[NH+](CC2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1", "score": -1.2433024644851685, "best_so_far": -0.0064347474835813046}
+{"call": 18961, "smiles": "Cc1ccc(S(=O)(=O)Nc2cnn(C)c2-c2ccccc2)cc1", "score": -1.2262846231460571, "best_so_far": -0.0064347474835813046}
+{"call": 18962, "smiles": "Cc1cc(N2CCC[C@H](NC(=O)c3ccc(C)s3)C2)no1", "score": -1.1675095558166504, "best_so_far": -0.0064347474835813046}
+{"call": 18963, "smiles": "C[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(Cl)cc1", "score": -1.0613032579421997, "best_so_far": -0.0064347474835813046}
+{"call": 18964, "smiles": "Cc1cccc(CNC(=O)Cn2cc3ccccc3n2)c1", "score": -1.3659981489181519, "best_so_far": -0.0064347474835813046}
+{"call": 18965, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.9555720090866089, "best_so_far": -0.0064347474835813046}
+{"call": 18966, "smiles": "O=C(Cc1ccc(Br)cc1)NCC(=O)N1CCCCC1", "score": -1.4723502397537231, "best_so_far": -0.0064347474835813046}
+{"call": 18967, "smiles": "Nc1ccccc1C(=O)N[C@@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1", "score": -0.9139004945755005, "best_so_far": -0.0064347474835813046}
+{"call": 18968, "smiles": "Nc1ccccc1CC(=O)NC1CCN(c2ccccc2)CC1", "score": -1.281788945198059, "best_so_far": -0.0064347474835813046}
+{"call": 18969, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9362877607345581, "best_so_far": -0.0064347474835813046}
+{"call": 18970, "smiles": "C[C@@H](C(=O)Nc1ncc(C(N)=O)s1)c1ccc(Br)cc1", "score": -0.8111549019813538, "best_so_far": -0.0064347474835813046}
+{"call": 18971, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)[C@H]3CCC3(C)C)C2)cc1", "score": -1.1458789110183716, "best_so_far": -0.0064347474835813046}
+{"call": 18972, "smiles": "C[C@H](CC(=O)NCc1ccc(F)nc1)c1ccc(Br)cc1", "score": -1.0708585977554321, "best_so_far": -0.0064347474835813046}
+{"call": 18973, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1cccc(F)c1)c1ccccc1F", "score": -1.1432325839996338, "best_so_far": -0.0064347474835813046}
+{"call": 18974, "smiles": "c1ccc(CN2CCC(c3nnnn3-c3ccccc3)CC2)cc1", "score": -1.046257495880127, "best_so_far": -0.0064347474835813046}
+{"call": 18975, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CCC[C@H]1c1ccccc1F", "score": -0.7357117533683777, "best_so_far": -0.0064347474835813046}
+{"call": 18976, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccccc2F)c(C)c1", "score": -0.9241265058517456, "best_so_far": -0.0064347474835813046}
+{"call": 18977, "smiles": "Cc1ccc(NC(=O)c2ccn(-c3ccccc3Cl)n2)c(F)c1", "score": -0.7041170597076416, "best_so_far": -0.0064347474835813046}
+{"call": 18978, "smiles": "Cc1ccc(NC(=O)c2ccn(-c3ccccc3Cl)n2)c(C)c1", "score": -0.8290016651153564, "best_so_far": -0.0064347474835813046}
+{"call": 18979, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.077657699584961, "best_so_far": -0.0064347474835813046}
+{"call": 18980, "smiles": "C[C@@H](CNC(=O)[C@H]1CCC[NH+](C)C1)c1ccc(Br)cc1Cl", "score": -0.7333142757415771, "best_so_far": -0.0064347474835813046}
+{"call": 18981, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3)C2)c(Cl)c1", "score": -0.9751712679862976, "best_so_far": -0.0064347474835813046}
+{"call": 18982, "smiles": "O=C(Nc1ccc2[nH]cnc2c1)c1cc(C2CCCCC2)on1", "score": -1.085932731628418, "best_so_far": -0.0064347474835813046}
+{"call": 18983, "smiles": "COCc1ccc(NC(=O)c2ccc(Br)o2)cc1", "score": -1.5362743139266968, "best_so_far": -0.0064347474835813046}
+{"call": 18984, "smiles": "O=C(Nc1ccc(Br)cc1)NC1(CO)CCCC1", "score": -1.5775177478790283, "best_so_far": -0.0064347474835813046}
+{"call": 18985, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.618005394935608, "best_so_far": -0.0064347474835813046}
+{"call": 18986, "smiles": "C[C@@H](C(=O)Nc1ccc(C(=O)[O-])s1)c1ccc(O)cc1", "score": -1.3173836469650269, "best_so_far": -0.0064347474835813046}
+{"call": 18987, "smiles": "Cc1nc2ccc(C(=O)NC[C@@H]3CCC[NH+](C)C3)cc2s1", "score": -0.8692662715911865, "best_so_far": -0.0064347474835813046}
+{"call": 18988, "smiles": "Cc1nc2c(o1)CCN(C(=O)NCc1ccc(O)cc1)C2", "score": -1.121388554573059, "best_so_far": -0.0064347474835813046}
+{"call": 18989, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2c(c1)OCCO2", "score": -1.4262429475784302, "best_so_far": -0.0064347474835813046}
+{"call": 18990, "smiles": "O=C1Cc2cc(C(=O)NC[C@@H]3CCCCO3)ccc2N1", "score": -1.4479979276657104, "best_so_far": -0.0064347474835813046}
+{"call": 18991, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -1.0045490264892578, "best_so_far": -0.0064347474835813046}
+{"call": 18992, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5775033831596375, "best_so_far": -0.0064347474835813046}
+{"call": 18993, "smiles": "CC[NH+]1CCC(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)CC1", "score": -1.026497721672058, "best_so_far": -0.0064347474835813046}
+{"call": 18994, "smiles": "C[C@H](Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.424022912979126, "best_so_far": -0.0064347474835813046}
+{"call": 18995, "smiles": "O=C(N[C@H]1CCOC[C@H]1c1cccc(F)c1)c1ccccc1O", "score": -1.1254758834838867, "best_so_far": -0.0064347474835813046}
+{"call": 18996, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cc1", "score": -1.5759847164154053, "best_so_far": -0.0064347474835813046}
+{"call": 18997, "smiles": "Cc1nc2n(n1)C[C@@H](CNC(=O)c1ccc(Cl)cc1)CC2", "score": -0.6992632746696472, "best_so_far": -0.0064347474835813046}
+{"call": 18998, "smiles": "C[NH+]1CCC[C@H](NC(=O)c2ccc(Cl)cc2)[C@@H]1C(=O)[O-]", "score": -1.0125370025634766, "best_so_far": -0.0064347474835813046}
+{"call": 18999, "smiles": "C[C@@H]1C[NH+](Cc2ccc(C[NH+]3CCOCC3)cc2)C[C@H](C)O1", "score": -1.5252131223678589, "best_so_far": -0.0064347474835813046}
+{"call": 19000, "smiles": "Fc1ccc(C[NH2+][C@@H]2CCOC[C@H]2c2ccc(Br)cc2)cc1", "score": -1.2730621099472046, "best_so_far": -0.0064347474835813046}
+{"call": 19001, "smiles": "Fc1ccc(CNc2ccc(F)cc2N2CCOCC2)cc1", "score": -1.173627257347107, "best_so_far": -0.0064347474835813046}
+{"call": 19002, "smiles": "O=C(NCc1ccc(I)cc1)c1ccc2c(c1)OCCO2", "score": -1.3175649642944336, "best_so_far": -0.0064347474835813046}
+{"call": 19003, "smiles": "c1ccc(C[NH+]2CCC(c3nnnn3-c3ccccc3)CC2)cc1", "score": -1.2187864780426025, "best_so_far": -0.0064347474835813046}
+{"call": 19004, "smiles": "O=C1CCC[C@H](C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.4167441129684448, "best_so_far": -0.0064347474835813046}
+{"call": 19005, "smiles": "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.261054515838623, "best_so_far": -0.0064347474835813046}
+{"call": 19006, "smiles": "Cc1ccc(C)c(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c1", "score": -1.1105258464813232, "best_so_far": -0.0064347474835813046}
+{"call": 19007, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1558758020401, "best_so_far": -0.0064347474835813046}
+{"call": 19008, "smiles": "CC(C)C1CCN(C(=O)N2CCO[C@@H](c3ccccc3)C2)CC1", "score": -1.171521544456482, "best_so_far": -0.0064347474835813046}
+{"call": 19009, "smiles": "[NH3+]CC1CCN(C(=O)C2CCC(c3ccc(F)cc3)CC2)CC1", "score": -0.9424731135368347, "best_so_far": -0.0064347474835813046}
+{"call": 19010, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1622883081436157, "best_so_far": -0.0064347474835813046}
+{"call": 19011, "smiles": "Cc1nc2ccc(C(=O)NC[C@@H]3CCC[NH+](C)C3)cc2o1", "score": -1.1025614738464355, "best_so_far": -0.0064347474835813046}
+{"call": 19012, "smiles": "Cc1sc(C2CCCC2)nc1NC(=O)c1ccc(F)cc1", "score": -0.8860331177711487, "best_so_far": -0.0064347474835813046}
+{"call": 19013, "smiles": "Cc1ccc(C(=O)NC[C@H]2CCO[C@@]3(CC[NH2+]C3)C2)cc1", "score": -1.55757737159729, "best_so_far": -0.0064347474835813046}
+{"call": 19014, "smiles": "Cc1nn(C)c2cc(C(=O)NCC3CCCCC3)ccc12", "score": -0.9588145017623901, "best_so_far": -0.0064347474835813046}
+{"call": 19015, "smiles": "Cc1ccc(NC(=O)c2cc(-c3ccccc3Cl)on2)c(F)c1", "score": -0.7549892067909241, "best_so_far": -0.0064347474835813046}
+{"call": 19016, "smiles": "Nc1ccc(NC(=O)c2cc(-c3ccccc3F)on2)c(F)c1", "score": -0.7849037051200867, "best_so_far": -0.0064347474835813046}
+{"call": 19017, "smiles": "Cc1ccc(NC(=O)c2cc(-c3ccccc3F)[nH]n2)c(C)c1", "score": -0.7403576374053955, "best_so_far": -0.0064347474835813046}
+{"call": 19018, "smiles": "Cc1ccc(NC(=O)c2ccn(-c3ccccc3F)n2)c(F)c1", "score": -0.8692812919616699, "best_so_far": -0.0064347474835813046}
+{"call": 19019, "smiles": "O=C(NC1CCOCC1)[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "score": -0.7714892625808716, "best_so_far": -0.0064347474835813046}
+{"call": 19020, "smiles": "Cc1cnccc1NC(=O)N1CCC[C@@H]1c1cc(F)ccc1F", "score": -0.6881378889083862, "best_so_far": -0.0064347474835813046}
+{"call": 19021, "smiles": "Cc1ccc(Cl)cc1OC1CCN(C(=O)c2ncoc2C)CC1", "score": -0.961193859577179, "best_so_far": -0.0064347474835813046}
+{"call": 19022, "smiles": "O=C(N[C@H]1C[C@H]1c1cc(F)ccc1F)[C@H]1CCC[C@H](F)C1", "score": -0.788001537322998, "best_so_far": -0.0064347474835813046}
+{"call": 19023, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCC[C@H]1c1ccccc1Cl", "score": -0.7534409761428833, "best_so_far": -0.0064347474835813046}
+{"call": 19024, "smiles": "O=C(N[C@H]1CCN(c2ccccc2F)C1)c1ccc(F)cc1F", "score": -0.7210246920585632, "best_so_far": -0.0064347474835813046}
+{"call": 19025, "smiles": "O=C(N[C@@H]1CCO[C@H]1c1ccccc1F)c1ccc(F)cc1F", "score": -0.8021249771118164, "best_so_far": -0.0064347474835813046}
+{"call": 19026, "smiles": "Cc1ccccc1[C@@H]1CCCN1C(=O)Nc1cc(O)ccc1Cl", "score": -0.7953692674636841, "best_so_far": -0.0064347474835813046}
+{"call": 19027, "smiles": "O=C(N[C@H]1CCN(c2ccccc2F)C1)c1ccc(Cl)cc1Cl", "score": -0.5869383215904236, "best_so_far": -0.0064347474835813046}
+{"call": 19028, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3F)C2)c(C)c1", "score": -0.8557985424995422, "best_so_far": -0.0064347474835813046}
+{"call": 19029, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccn(-c2ccccc2F)n1", "score": -0.5755072832107544, "best_so_far": -0.0064347474835813046}
+{"call": 19030, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccn(-c2ccccc2Cl)n1", "score": -0.79059898853302, "best_so_far": -0.0064347474835813046}
+{"call": 19031, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "score": -1.0209250450134277, "best_so_far": -0.0064347474835813046}
+{"call": 19032, "smiles": "Cc1nc2cc(C(=O)NCC3CC[NH+](C)CC3)ccc2o1", "score": -1.1066319942474365, "best_so_far": -0.0064347474835813046}
+{"call": 19033, "smiles": "O=C1Cc2cc(C(=O)NCC3CCCCC3)ccc2N1", "score": -1.3398908376693726, "best_so_far": -0.0064347474835813046}
+{"call": 19034, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)c2ccc3c(c2)OCCO3)C1", "score": -1.3570024967193604, "best_so_far": -0.0064347474835813046}
+{"call": 19035, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1conc1-c1ccccc1F", "score": -0.6448663473129272, "best_so_far": -0.0064347474835813046}
+{"call": 19036, "smiles": "Cc1ccc(NC(=O)c2ccnn2-c2ccccc2Cl)c(C)c1", "score": -0.7268856167793274, "best_so_far": -0.0064347474835813046}
+{"call": 19037, "smiles": "Cc1ccc(NC(=O)c2cnnn2-c2ccccc2Cl)c(F)c1", "score": -0.5922859907150269, "best_so_far": -0.0064347474835813046}
+{"call": 19038, "smiles": "Cc1ccc(NC(=O)c2conc2-c2ccccc2F)c(C)c1", "score": -0.8340572118759155, "best_so_far": -0.0064347474835813046}
+{"call": 19039, "smiles": "Cc1ccc(NC(=O)c2ccn(-c3ccccc3F)n2)c(Cl)c1", "score": -0.7079877257347107, "best_so_far": -0.0064347474835813046}
+{"call": 19040, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccn(-c2ccccc2F)n1", "score": -0.6222388744354248, "best_so_far": -0.0064347474835813046}
+{"call": 19041, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccn(-c2ccccc2Cl)n1", "score": -0.6340191960334778, "best_so_far": -0.0064347474835813046}
+{"call": 19042, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccn(-c2ccccc2F)n1", "score": -0.7682881355285645, "best_so_far": -0.0064347474835813046}
+{"call": 19043, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2Cl)C1)c1ccc(F)cc1F", "score": -0.6485133171081543, "best_so_far": -0.0064347474835813046}
+{"call": 19044, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3F)C2)c(F)c1", "score": -0.7437756657600403, "best_so_far": -0.0064347474835813046}
+{"call": 19045, "smiles": "O=C(N[C@H]1CCN(c2ccccc2Cl)C1)c1ccc(F)cc1F", "score": -0.6547232866287231, "best_so_far": -0.0064347474835813046}
+{"call": 19046, "smiles": "O=C(N[C@H]1CCN(c2ccccc2F)C1)c1cccc(Cl)c1Cl", "score": -0.5494810938835144, "best_so_far": -0.0064347474835813046}
+{"call": 19047, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccnn1-c1ccccc1Cl", "score": -0.5522637367248535, "best_so_far": -0.0064347474835813046}
+{"call": 19048, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccnn1-c1ccccc1F", "score": -0.5941520929336548, "best_so_far": -0.0064347474835813046}
+{"call": 19049, "smiles": "Cc1ccc(NC(=O)c2ccnn2-c2ccccc2F)c(F)c1", "score": -0.7560029029846191, "best_so_far": -0.0064347474835813046}
+{"call": 19050, "smiles": "Cc1cc(F)ccc1NC(=O)c1csnc1-c1ccccc1F", "score": -0.6953526735305786, "best_so_far": -0.0064347474835813046}
+{"call": 19051, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1cn[nH]c1-c1ccccc1Cl", "score": -0.5817410349845886, "best_so_far": -0.0064347474835813046}
+{"call": 19052, "smiles": "Cc1ccc(NC(=O)c2cn[nH]c2-c2ccccc2Cl)c(C)c1", "score": -0.7885006070137024, "best_so_far": -0.0064347474835813046}
+{"call": 19053, "smiles": "Cc1ccc(NC(=O)c2cnoc2-c2ccccc2Cl)c(C)c1", "score": -0.7948407530784607, "best_so_far": -0.0064347474835813046}
+{"call": 19054, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN1c1cc(F)ccc1Cl", "score": -0.6318824887275696, "best_so_far": -0.0064347474835813046}
+{"call": 19055, "smiles": "Nc1ccccc1NC(=O)N1CCC[C@H]1c1cc(F)ccc1F", "score": -0.73067706823349, "best_so_far": -0.0064347474835813046}
+{"call": 19056, "smiles": "Cc1cccnc1NC(=O)N1CCC[C@H]1c1cc(F)ccc1F", "score": -0.7480641007423401, "best_so_far": -0.0064347474835813046}
+{"call": 19057, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@@H]1c1cc(F)ccc1Cl", "score": -0.7119436860084534, "best_so_far": -0.0064347474835813046}
+{"call": 19058, "smiles": "Nc1ccc(F)c(C(=O)N[C@@H]2CCN(c3ccccc3F)C2)c1", "score": -0.7401238679885864, "best_so_far": -0.0064347474835813046}
+{"call": 19059, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2Cl)C1)c1ccc(O)cc1F", "score": -0.7780604362487793, "best_so_far": -0.0064347474835813046}
+{"call": 19060, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@H]1CCN(c2ccccc2F)C1", "score": -0.8081334829330444, "best_so_far": -0.0064347474835813046}
+{"call": 19061, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3F)C2)c(F)c1", "score": -0.7487998604774475, "best_so_far": -0.0064347474835813046}
+{"call": 19062, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1conc1-c1ccccc1C", "score": -0.7720012664794922, "best_so_far": -0.0064347474835813046}
+{"call": 19063, "smiles": "Cc1ccc(NC(=O)c2conc2-c2ccccc2C)c(C)c1", "score": -0.9019567370414734, "best_so_far": -0.0064347474835813046}
+{"call": 19064, "smiles": "Cc1ccc(NC(=O)c2c[nH]nc2-c2ccccc2F)c(F)c1", "score": -0.6852856278419495, "best_so_far": -0.0064347474835813046}
+{"call": 19065, "smiles": "Cc1ccc(NC(=O)c2cnnn2-c2ccccc2F)c(C)c1", "score": -0.7234662175178528, "best_so_far": -0.0064347474835813046}
+{"call": 19066, "smiles": "Cc1ccc(NC(=O)c2cn(-c3ccccc3Cl)nn2)c(C)c1", "score": -0.6616707444190979, "best_so_far": -0.0064347474835813046}
+{"call": 19067, "smiles": "Cc1cc(N)ccc1NC(=O)c1cc(-c2ccccc2F)[nH]n1", "score": -0.8140910267829895, "best_so_far": -0.0064347474835813046}
+{"call": 19068, "smiles": "Cc1cc(O)ccc1NC(=O)c1cn(-c2ccccc2F)nn1", "score": -0.7421225905418396, "best_so_far": -0.0064347474835813046}
+{"call": 19069, "smiles": "Cc1ccc(NC(=O)c2cn(-c3ccccc3F)nn2)c(C)c1", "score": -0.727526843547821, "best_so_far": -0.0064347474835813046}
+{"call": 19070, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1344603300094604, "best_so_far": -0.0064347474835813046}
+{"call": 19071, "smiles": "O=C(Nc1ccc(CC(F)(F)F)cc1)c1ccc(O)nc1", "score": -1.18807852268219, "best_so_far": -0.0064347474835813046}
+{"call": 19072, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.099645733833313, "best_so_far": -0.0064347474835813046}
+{"call": 19073, "smiles": "O=C(COc1ccc(F)cc1)Nc1nc2ccccc2s1", "score": -1.1593669652938843, "best_so_far": -0.0064347474835813046}
+{"call": 19074, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(F)nn1", "score": -1.3591161966323853, "best_so_far": -0.0064347474835813046}
+{"call": 19075, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0379315614700317, "best_so_far": -0.0064347474835813046}
+{"call": 19076, "smiles": "C[C@@H]1CCC[C@H](C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)C1", "score": -1.2624448537826538, "best_so_far": -0.0064347474835813046}
+{"call": 19077, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cn1", "score": -1.114993929862976, "best_so_far": -0.0064347474835813046}
+{"call": 19078, "smiles": "Cn1ccc(C(=O)N2CC3C[C@H]2C[NH+]3CC2CCCC2)n1", "score": -0.9035912752151489, "best_so_far": -0.0064347474835813046}
+{"call": 19079, "smiles": "CC(C)C(O)(C(=O)NCc1ccccc1)c1ccccc1", "score": -1.5720003843307495, "best_so_far": -0.0064347474835813046}
+{"call": 19080, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)C1", "score": -1.0038726329803467, "best_so_far": -0.0064347474835813046}
+{"call": 19081, "smiles": "Nc1cccc(NC(=O)C2CCN(c3ccccc3F)CC2)c1", "score": -0.9985652565956116, "best_so_far": -0.0064347474835813046}
+{"call": 19082, "smiles": "CN1CCN(c2ccc(OCc3ccc(N)cc3)cc2)CC1", "score": -1.3654230833053589, "best_so_far": -0.0064347474835813046}
+{"call": 19083, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "score": -0.9480537176132202, "best_so_far": -0.0064347474835813046}
+{"call": 19084, "smiles": "Nc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.294335126876831, "best_so_far": -0.0064347474835813046}
+{"call": 19085, "smiles": "O=C(Cc1ccccc1)N[C@@H](C(=O)[O-])c1ccccc1", "score": -1.6053063869476318, "best_so_far": -0.0064347474835813046}
+{"call": 19086, "smiles": "Cc1cccc(Cl)c1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -0.9959155917167664, "best_so_far": -0.0064347474835813046}
+{"call": 19087, "smiles": "C[C@H](CC(=O)NCc1ccc(Cl)nc1)c1ccc(F)cc1", "score": -1.0628589391708374, "best_so_far": -0.0064347474835813046}
+{"call": 19088, "smiles": "CC[NH+]1CCC([NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)CC1", "score": -0.9557099938392639, "best_so_far": -0.0064347474835813046}
+{"call": 19089, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9049530625343323, "best_so_far": -0.0064347474835813046}
+{"call": 19090, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)C1", "score": -1.1627449989318848, "best_so_far": -0.0064347474835813046}
+{"call": 19091, "smiles": "C[C@@H]1CCC[C@]2(CCC[NH+](Cc3nc(-c4ccc(F)cc4)no3)C2)C1", "score": -0.8677820563316345, "best_so_far": -0.0064347474835813046}
+{"call": 19092, "smiles": "O=C(CN1CCCC1=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.508522868156433, "best_so_far": -0.0064347474835813046}
+{"call": 19093, "smiles": "Fc1ccc(-c2noc(CCOc3ccc(Cl)cc3)n2)cc1", "score": -1.0731819868087769, "best_so_far": -0.0064347474835813046}
+{"call": 19094, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0804489850997925, "best_so_far": -0.0064347474835813046}
+{"call": 19095, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.763401210308075, "best_so_far": -0.0064347474835813046}
+{"call": 19096, "smiles": "Cc1ccc(CNc2cn(C)nc2-c2ccccc2F)cc1", "score": -0.9657175540924072, "best_so_far": -0.0064347474835813046}
+{"call": 19097, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2866472005844116, "best_so_far": -0.0064347474835813046}
+{"call": 19098, "smiles": "O=C(N[C@H]1CC[C@H](F)C1)c1ccnn1-c1ccc(Cl)cc1", "score": -0.9089532494544983, "best_so_far": -0.0064347474835813046}
+{"call": 19099, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8633659482002258, "best_so_far": -0.0064347474835813046}
+{"call": 19100, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(Cl)c1", "score": -1.0782411098480225, "best_so_far": -0.0064347474835813046}
+{"call": 19101, "smiles": "O=C(c1ccc(Br)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0478758811950684, "best_so_far": -0.0064347474835813046}
+{"call": 19102, "smiles": "O=C(Nc1ccccc1-c1nn[n-]n1)[C@@H]1CCCC12CCCC2", "score": -0.9845952987670898, "best_so_far": -0.0064347474835813046}
+{"call": 19103, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc([O-])cc1", "score": -1.2102253437042236, "best_so_far": -0.0064347474835813046}
+{"call": 19104, "smiles": "CC1(C)CC(NC(=O)N2CCC(C(C)(C)O)CC2)C1", "score": -1.5115219354629517, "best_so_far": -0.0064347474835813046}
+{"call": 19105, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)nc2)c(C)c1", "score": -1.0028759241104126, "best_so_far": -0.0064347474835813046}
+{"call": 19106, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -1.064019799232483, "best_so_far": -0.0064347474835813046}
+{"call": 19107, "smiles": "Nc1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1", "score": -0.9503720998764038, "best_so_far": -0.0064347474835813046}
+{"call": 19108, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2ccccc2Cl)C1", "score": -0.9078212380409241, "best_so_far": -0.0064347474835813046}
+{"call": 19109, "smiles": "CCCCC(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cc2)C1", "score": -1.2823046445846558, "best_so_far": -0.0064347474835813046}
+{"call": 19110, "smiles": "CS(=O)(=O)[C@H]1CCC[NH+](Cc2noc(-c3ccc(Cl)cc3)n2)C1", "score": -0.9663630127906799, "best_so_far": -0.0064347474835813046}
+{"call": 19111, "smiles": "c1ccc(Cc2nc(-c3ccc(N4CCCCC4)cc3)no2)cc1", "score": -1.2009100914001465, "best_so_far": -0.0064347474835813046}
+{"call": 19112, "smiles": "CC(C)[NH+]1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1", "score": -0.9252334833145142, "best_so_far": -0.0064347474835813046}
+{"call": 19113, "smiles": "O=C1CN(Cc2nc(-c3ccc(Br)cc3)no2)C(=O)c2ccccc21", "score": -0.5142858028411865, "best_so_far": -0.0064347474835813046}
+{"call": 19114, "smiles": "c1cc(N2CCCC2)ccc1C[NH+]1CCN(C2CCOCC2)CC1", "score": -1.3571561574935913, "best_so_far": -0.0064347474835813046}
+{"call": 19115, "smiles": "C[C@@H](C(=O)N1CCCC[C@@H]1C)c1nc(C[NH+]2CCCCC2)no1", "score": -0.937119722366333, "best_so_far": -0.0064347474835813046}
+{"call": 19116, "smiles": "O=C(CN1CCOC2(CCCC2)C1)OCc1ccccc1", "score": -1.651993751525879, "best_so_far": -0.0064347474835813046}
+{"call": 19117, "smiles": "C[C@@H]1CCCCN1C(=O)c1ccccc1CC1(O)CCOCC1", "score": -1.5014034509658813, "best_so_far": -0.0064347474835813046}
+{"call": 19118, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8494344353675842, "best_so_far": -0.0064347474835813046}
+{"call": 19119, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9394252300262451, "best_so_far": -0.0064347474835813046}
+{"call": 19120, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C[C@H]2C)cc1", "score": -1.1069341897964478, "best_so_far": -0.0064347474835813046}
+{"call": 19121, "smiles": "C[C@H]1CCCCN1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9573503732681274, "best_so_far": -0.0064347474835813046}
+{"call": 19122, "smiles": "Cc1ccc(NCc2ccc(F)cc2)c(-c2ccccc2)c1", "score": -1.2376428842544556, "best_so_far": -0.0064347474835813046}
+{"call": 19123, "smiles": "Cc1ccc(CNc2cc(-c3ccccc3)nc(C)n2)cc1", "score": -1.1641803979873657, "best_so_far": -0.0064347474835813046}
+{"call": 19124, "smiles": "C[NH+]1CCC[C@H](CNC(=O)C(C)(C)Cc2ccccc2)C1", "score": -1.5914963483810425, "best_so_far": -0.0064347474835813046}
+{"call": 19125, "smiles": "Cc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.8985732793807983, "best_so_far": -0.0064347474835813046}
+{"call": 19126, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.244657039642334, "best_so_far": -0.0064347474835813046}
+{"call": 19127, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.690819501876831, "best_so_far": -0.0064347474835813046}
+{"call": 19128, "smiles": "Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1O", "score": -1.4229764938354492, "best_so_far": -0.0064347474835813046}
+{"call": 19129, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)n[nH]2)cc1", "score": -1.0764740705490112, "best_so_far": -0.0064347474835813046}
+{"call": 19130, "smiles": "C[C@@H]1CN(c2ccc(C(=O)c3ccc(F)cc3)cc2F)C[C@@H](C)O1", "score": -0.7569311857223511, "best_so_far": -0.0064347474835813046}
+{"call": 19131, "smiles": "CS(=O)(=O)C1CCCN(C(=O)c2ccc(N3CCCC3)nc2)CC1", "score": -1.0440748929977417, "best_so_far": -0.0064347474835813046}
+{"call": 19132, "smiles": "Cc1ccc(C(=O)N2C(=O)N(c3ccc(F)cc3)C[C@@H]2C)cc1", "score": -0.8093191385269165, "best_so_far": -0.0064347474835813046}
+{"call": 19133, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(Cl)c1", "score": -0.7926880717277527, "best_so_far": -0.0064347474835813046}
+{"call": 19134, "smiles": "Cc1ccc(-c2noc(C[NH+]3CCC[C@@]4(CCC[C@H](C)C4)C3)n2)cc1", "score": -0.967745840549469, "best_so_far": -0.0064347474835813046}
+{"call": 19135, "smiles": "C[NH+]1CCC[C@@]2(CCC[NH+](Cc3nc(-c4ccc(F)cc4)no3)C2)C1", "score": -0.9366481900215149, "best_so_far": -0.0064347474835813046}
+{"call": 19136, "smiles": "Cc1ccc(-c2noc(C[NH+]3CCC[C@@]4(CCC[NH+](C)C4)C3)n2)cc1", "score": -0.9977307319641113, "best_so_far": -0.0064347474835813046}
+{"call": 19137, "smiles": "Fc1ccc(OCc2nc(-c3ccc(Br)cc3)no2)c(F)c1", "score": -0.8132904767990112, "best_so_far": -0.0064347474835813046}
+{"call": 19138, "smiles": "C[C@@H]1CN(c2ccc(C(=O)c3ccc(F)cc3)cc2F)C[C@H](C)O1", "score": -0.7557677030563354, "best_so_far": -0.0064347474835813046}
+{"call": 19139, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.5953368544578552, "best_so_far": -0.0064347474835813046}
+{"call": 19140, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)[C@@H](C)C2)cc1", "score": -0.5084733366966248, "best_so_far": -0.0064347474835813046}
+{"call": 19141, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(F)cc3)C[C@H]2C)nc(C)n1", "score": -0.3678542375564575, "best_so_far": -0.0064347474835813046}
+{"call": 19142, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)C3(C)CCCC3)CC2)cc1", "score": -1.1561298370361328, "best_so_far": -0.0064347474835813046}
+{"call": 19143, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6618291735649109, "best_so_far": -0.0064347474835813046}
+{"call": 19144, "smiles": "O=C(c1ccc(O)cc1)N1CCNCC1", "score": -1.7128769159317017, "best_so_far": -0.0064347474835813046}
+{"call": 19145, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2F)CC1", "score": -1.0785452127456665, "best_so_far": -0.0064347474835813046}
+{"call": 19146, "smiles": "O=C(c1ccc(F)cc1)N1CC2(CCCC2)[C@@H]1c1ccc(Cl)cc1", "score": -0.8060498237609863, "best_so_far": -0.0064347474835813046}
+{"call": 19147, "smiles": "CC1(C)CN(C(=O)c2ccc(I)cc2)CCN1c1ccc(F)cc1", "score": -0.643660306930542, "best_so_far": -0.0064347474835813046}
+{"call": 19148, "smiles": "O=C(c1ccc(O)cc1)N1CCC2(CCN2c2ccc(F)cc2)C1", "score": -0.9632114171981812, "best_so_far": -0.0064347474835813046}
+{"call": 19149, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)cc1", "score": -0.3923496603965759, "best_so_far": -0.0064347474835813046}
+{"call": 19150, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "score": -0.8783774375915527, "best_so_far": -0.0064347474835813046}
+{"call": 19151, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(O)cc3)cs2)n[nH]1", "score": -1.0589672327041626, "best_so_far": -0.0064347474835813046}
+{"call": 19152, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0483180284500122, "best_so_far": -0.0064347474835813046}
+{"call": 19153, "smiles": "Cn1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)cn1", "score": -1.1909199953079224, "best_so_far": -0.0064347474835813046}
+{"call": 19154, "smiles": "Oc1ccc(NCc2ccc(-c3ccccc3)nc2)cc1Cl", "score": -1.1100378036499023, "best_so_far": -0.0064347474835813046}
+{"call": 19155, "smiles": "Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "score": -0.9268179535865784, "best_so_far": -0.0064347474835813046}
+{"call": 19156, "smiles": "Cc1ccc(CNc2cc(-c3ccccc3)nc(C)n2)cc1", "score": -1.0565465688705444, "best_so_far": -0.0064347474835813046}
+{"call": 19157, "smiles": "Clc1ccc(CNc2ccc(-c3ccccc3)nc2)cc1Cl", "score": -1.058045744895935, "best_so_far": -0.0064347474835813046}
+{"call": 19158, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC[C@H](c2ccccc2)C1", "score": -1.0623786449432373, "best_so_far": -0.0064347474835813046}
+{"call": 19159, "smiles": "C[C@@H]1COCC[C@H]1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.0462998151779175, "best_so_far": -0.0064347474835813046}
+{"call": 19160, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.889805257320404, "best_so_far": -0.0064347474835813046}
+{"call": 19161, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9340393543243408, "best_so_far": -0.0064347474835813046}
+{"call": 19162, "smiles": "Cc1ccc(Cl)cc1OCc1nnc(-c2ccc(F)cc2)o1", "score": -0.9065597653388977, "best_so_far": -0.0064347474835813046}
+{"call": 19163, "smiles": "CC(C)c1nc(C[NH+]2CCN(c3ccc(F)cc3)CC2)no1", "score": -1.0485858917236328, "best_so_far": -0.0064347474835813046}
+{"call": 19164, "smiles": "Cc1ccc(F)cc1Cc1noc(Cc2ccc(F)cc2)n1", "score": -0.9161932468414307, "best_so_far": -0.0064347474835813046}
+{"call": 19165, "smiles": "Fc1ccc(-c2nc(COc3ccc(Cl)cc3F)no2)cc1", "score": -0.8399619460105896, "best_so_far": -0.0064347474835813046}
+{"call": 19166, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)[C@H](C)C2)cc1", "score": -0.67631995677948, "best_so_far": -0.0064347474835813046}
+{"call": 19167, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.508527934551239, "best_so_far": -0.0064347474835813046}
+{"call": 19168, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.5051609873771667, "best_so_far": -0.0064347474835813046}
+{"call": 19169, "smiles": "C[C@H]1CN(C(=O)c2ccc(Cl)cc2)CCN1c1ccc(F)c(Cl)c1", "score": -0.3665072023868561, "best_so_far": -0.0064347474835813046}
+{"call": 19170, "smiles": "O=C(c1ccc(F)cc1)N1CCc2cnc(-c3ccc(F)cc3)nc2C1", "score": -0.3249981999397278, "best_so_far": -0.0064347474835813046}
+{"call": 19171, "smiles": "Nc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)ccc3C2)cc1", "score": -0.45022010803222656, "best_so_far": -0.0064347474835813046}
+{"call": 19172, "smiles": "Cc1ccc(C(=O)N2CCN(C)C(C)(c3ccc(F)cc3)C2)cc1", "score": -0.9276418685913086, "best_so_far": -0.0064347474835813046}
+{"call": 19173, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CCC1c1ccc(F)cc1", "score": -0.7362610101699829, "best_so_far": -0.0064347474835813046}
+{"call": 19174, "smiles": "C[C@@H]1CN(C(=O)c2ccc(O)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.6338338851928711, "best_so_far": -0.0064347474835813046}
+{"call": 19175, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.597497284412384, "best_so_far": -0.0064347474835813046}
+{"call": 19176, "smiles": "C[C@H]1CN(C(=O)c2ccc(N)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.5300962924957275, "best_so_far": -0.0064347474835813046}
+{"call": 19177, "smiles": "C[C@@H]1CN(C(=O)c2ccc(I)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.3821898400783539, "best_so_far": -0.0064347474835813046}
+{"call": 19178, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)[C@H](C)C2)cc1", "score": -0.6695665121078491, "best_so_far": -0.0064347474835813046}
+{"call": 19179, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.5224682092666626, "best_so_far": -0.0064347474835813046}
+{"call": 19180, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)[C@@H](C)C2)cc1", "score": -0.5762194395065308, "best_so_far": -0.0064347474835813046}
+{"call": 19181, "smiles": "C[C@H]1CN(C(=O)c2ccc(N)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.6202598214149475, "best_so_far": -0.0064347474835813046}
+{"call": 19182, "smiles": "C[NH+]1CCN(C(=O)c2ccc(F)cc2)C[C@@]1(C)c1ccc(F)cc1", "score": -0.7786628603935242, "best_so_far": -0.0064347474835813046}
+{"call": 19183, "smiles": "O=C(c1ccc(F)cc1)N1CCc2nc(-c3ccc(F)cc3)ccc2C1", "score": -0.42989256978034973, "best_so_far": -0.0064347474835813046}
+{"call": 19184, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)cc1", "score": -0.4883805811405182, "best_so_far": -0.0064347474835813046}
+{"call": 19185, "smiles": "O=C(c1ccc(F)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.31902894377708435, "best_so_far": -0.0064347474835813046}
+{"call": 19186, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)ccc2c1", "score": -0.5641419291496277, "best_so_far": -0.0064347474835813046}
+{"call": 19187, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccccc2F)CC1", "score": -0.5691502690315247, "best_so_far": -0.0064347474835813046}
+{"call": 19188, "smiles": "Cc1ccccc1N1CCN(C(=O)c2ccc3cc(F)ccc3n2)CC1", "score": -0.5008552074432373, "best_so_far": -0.0064347474835813046}
+{"call": 19189, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccccc2F)CC1", "score": -0.7922533750534058, "best_so_far": -0.0064347474835813046}
+{"call": 19190, "smiles": "Cc1ccc(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)c(F)c2)cc1", "score": -0.8196550011634827, "best_so_far": -0.0064347474835813046}
+{"call": 19191, "smiles": "Cc1ccc(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)c(Cl)c2)cc1", "score": -0.7597020268440247, "best_so_far": -0.0064347474835813046}
+{"call": 19192, "smiles": "C[C@@H]1CN(c2ccc(C(=O)c3ccc(Br)cc3)cc2F)C[C@H](C)O1", "score": -0.6697359681129456, "best_so_far": -0.0064347474835813046}
+{"call": 19193, "smiles": "C[C@@H]1CN(c2ccc(C(=O)c3ccc(F)cc3)cc2F)C[C@H](C)O1", "score": -0.7521287798881531, "best_so_far": -0.0064347474835813046}
+{"call": 19194, "smiles": "Cc1ccc(C(=O)N2CN(C)C(=O)[C@H]2c2ccc(C)cc2)cc1", "score": -0.8886379599571228, "best_so_far": -0.0064347474835813046}
+{"call": 19195, "smiles": "Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2c2ccc(C)cc2)cc1", "score": -0.8217506408691406, "best_so_far": -0.0064347474835813046}
+{"call": 19196, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.062969446182251, "best_so_far": -0.0064347474835813046}
+{"call": 19197, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.9676557779312134, "best_so_far": -0.0064347474835813046}
+{"call": 19198, "smiles": "Cc1ccc(C)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1175085306167603, "best_so_far": -0.0064347474835813046}
+{"call": 19199, "smiles": "O=C(c1ccc(F)cc1F)N1CCC[C@H](Cc2ccccc2)C1", "score": -1.013045310974121, "best_so_far": -0.0064347474835813046}
+{"call": 19200, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.0531535148620605, "best_so_far": -0.0064347474835813046}
+{"call": 19201, "smiles": "Cc1ccc(CCNC(=O)[C@H](C)c2ccc(Cl)cc2)cc1", "score": -1.2062983512878418, "best_so_far": -0.0064347474835813046}
+{"call": 19202, "smiles": "COc1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1I", "score": -0.8546976447105408, "best_so_far": -0.0064347474835813046}
+{"call": 19203, "smiles": "O=C1NCCN1c1ccc(F)cc1", "score": -1.7314163446426392, "best_so_far": -0.0064347474835813046}
+{"call": 19204, "smiles": "O=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1", "score": -0.8682979941368103, "best_so_far": -0.0064347474835813046}
+{"call": 19205, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5160099267959595, "best_so_far": -0.0064347474835813046}
+{"call": 19206, "smiles": "CCOc1ccc(NC(=O)c2ccc(Br)s2)cc1", "score": -1.5135245323181152, "best_so_far": -0.0064347474835813046}
+{"call": 19207, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.084619164466858, "best_so_far": -0.0064347474835813046}
+{"call": 19208, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -0.9342626333236694, "best_so_far": -0.0064347474835813046}
+{"call": 19209, "smiles": "C[C@H](CC(=O)NC[C@@H]1CCC[NH+](C)C1)c1ccccc1Br", "score": -1.1692750453948975, "best_so_far": -0.0064347474835813046}
+{"call": 19210, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -0.9705560207366943, "best_so_far": -0.0064347474835813046}
+{"call": 19211, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.0989729166030884, "best_so_far": -0.0064347474835813046}
+{"call": 19212, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0208308696746826, "best_so_far": -0.0064347474835813046}
+{"call": 19213, "smiles": "Cc1ccc(-c2ccccc2)cc1", "score": -1.8323743343353271, "best_so_far": -0.0064347474835813046}
+{"call": 19214, "smiles": "Cc1ccc(CN2CCCC(C(O)=NCC(C)c3ccccc3)C2)cc1", "score": -1.1035312414169312, "best_so_far": -0.0064347474835813046}
+{"call": 19215, "smiles": "Cc1nocc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1F", "score": -0.6465473771095276, "best_so_far": -0.0064347474835813046}
+{"call": 19216, "smiles": "CC(C)C(=O)NCC1CCN(C(=O)[C@@H](C)C(C)C)CC1", "score": -1.0601739883422852, "best_so_far": -0.0064347474835813046}
+{"call": 19217, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44945651292800903, "best_so_far": -0.0064347474835813046}
+{"call": 19218, "smiles": "O=C(N[C@@H]1CC12CCOCC2)N1CCN(c2ccccc2)CC1", "score": -1.5109028816223145, "best_so_far": -0.0064347474835813046}
+{"call": 19219, "smiles": "Fc1cc(F)cc(-c2cccc(OCc3ccccc3)c2)c1", "score": -1.2806737422943115, "best_so_far": -0.0064347474835813046}
+{"call": 19220, "smiles": "CC1(C)CC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -1.004957914352417, "best_so_far": -0.0064347474835813046}
+{"call": 19221, "smiles": "O=C(c1ccccc1Cl)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.032658576965332, "best_so_far": -0.0064347474835813046}
+{"call": 19222, "smiles": "CS(=O)(=O)[C@@H]1CCC[NH+](Cc2nc(-c3cccc(F)c3)no2)C1", "score": -1.0406855344772339, "best_so_far": -0.0064347474835813046}
+{"call": 19223, "smiles": "CCc1nnc(-c2cccc(C)c2)n1Cc1ccc(Cl)cc1", "score": -0.79304039478302, "best_so_far": -0.0064347474835813046}
+{"call": 19224, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1894142627716064, "best_so_far": -0.0064347474835813046}
+{"call": 19225, "smiles": "Cc1ccc(N2CCC(NC(=O)[C@@H](C)S(C)(=O)=O)CC2)cc1", "score": -1.2239487171173096, "best_so_far": -0.0064347474835813046}
+{"call": 19226, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.52865070104599, "best_so_far": -0.0064347474835813046}
+{"call": 19227, "smiles": "CC1CCN(C(=O)CNC(=O)[C@H]2CC23CCCC3)CC1", "score": -1.5211124420166016, "best_so_far": -0.0064347474835813046}
+{"call": 19228, "smiles": "Nc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.4889657199382782, "best_so_far": -0.0064347474835813046}
+{"call": 19229, "smiles": "C[C@H]1CCCCN(C(=O)Nc2ccc(N3CCOCC3)cc2)C1", "score": -1.3859810829162598, "best_so_far": -0.0064347474835813046}
+{"call": 19230, "smiles": "C[NH+]1CCN(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)CC1", "score": -1.2179903984069824, "best_so_far": -0.0064347474835813046}
+{"call": 19231, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6235288977622986, "best_so_far": -0.0064347474835813046}
+{"call": 19232, "smiles": "Cc1cc(C(=O)N2CCCCC2c2ccc(F)cc2)c2ccccc2n1", "score": -0.5347433090209961, "best_so_far": -0.0064347474835813046}
+{"call": 19233, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(O)cc2)[C@@H](c2ccccc2)C1", "score": -1.168070912361145, "best_so_far": -0.0064347474835813046}
+{"call": 19234, "smiles": "NS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1", "score": -1.1206122636795044, "best_so_far": -0.0064347474835813046}
+{"call": 19235, "smiles": "C[C@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0029468536376953, "best_so_far": -0.0064347474835813046}
+{"call": 19236, "smiles": "CC[C@H]1CCC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -1.0247753858566284, "best_so_far": -0.0064347474835813046}
+{"call": 19237, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.18557608127594, "best_so_far": -0.0064347474835813046}
+{"call": 19238, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)ns1", "score": -0.999148428440094, "best_so_far": -0.0064347474835813046}
+{"call": 19239, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(F)cc1", "score": -1.0897555351257324, "best_so_far": -0.0064347474835813046}
+{"call": 19240, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.4192858934402466, "best_so_far": -0.0064347474835813046}
+{"call": 19241, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(C)c1", "score": -1.2085803747177124, "best_so_far": -0.0064347474835813046}
+{"call": 19242, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9767047166824341, "best_so_far": -0.0064347474835813046}
+{"call": 19243, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)no1", "score": -1.128958821296692, "best_so_far": -0.0064347474835813046}
+{"call": 19244, "smiles": "Nc1ccc(CN2CC[NH+](Cc3cccc(O)c3)CC2)cc1", "score": -1.5320721864700317, "best_so_far": -0.0064347474835813046}
+{"call": 19245, "smiles": "Cc1cccc(N2CC[NH+](Cc3ccc4c(c3)CC(=O)N4)CC2)c1", "score": -0.9837194681167603, "best_so_far": -0.0064347474835813046}
+{"call": 19246, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(Br)c1", "score": -1.2798008918762207, "best_so_far": -0.0064347474835813046}
+{"call": 19247, "smiles": "Clc1cccc(-c2ccc(NCc3ccc(I)cc3)nc2)c1", "score": -0.925443172454834, "best_so_far": -0.0064347474835813046}
+{"call": 19248, "smiles": "COc1ccc(NC(=O)[C@H]([NH3+])Cc2ccc(Br)cc2)cc1", "score": -1.3455952405929565, "best_so_far": -0.0064347474835813046}
+{"call": 19249, "smiles": "COc1ccc([C@@H]2C[C@H](O)C[NH+]2Cc2ccc(F)cc2)cc1", "score": -1.412174105644226, "best_so_far": -0.0064347474835813046}
+{"call": 19250, "smiles": "COc1ccc(Cn2c(S)nnc2-c2ccc(C)cc2)cc1", "score": -0.9581831693649292, "best_so_far": -0.0064347474835813046}
+{"call": 19251, "smiles": "COc1ccc(Nc2ccc(-c3nc4ccccc4o3)cc2)cc1", "score": -1.2215837240219116, "best_so_far": -0.0064347474835813046}
+{"call": 19252, "smiles": "C[C@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@H]1C", "score": -0.5204542875289917, "best_so_far": -0.0064347474835813046}
+{"call": 19253, "smiles": "CC(C)C(=O)N1CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1", "score": -1.2248897552490234, "best_so_far": -0.0064347474835813046}
+{"call": 19254, "smiles": "CC(C)CCCC(=O)N1CCN(C(=O)CCc2ccc(Cl)cc2)CC1", "score": -0.9539639353752136, "best_so_far": -0.0064347474835813046}
+{"call": 19255, "smiles": "O=C(COc1ccccc1F)N1CCN(c2ccccc2)CC1", "score": -1.3065186738967896, "best_so_far": -0.0064347474835813046}
+{"call": 19256, "smiles": "Cc1cc(NC(=O)[C@H]2CCCO2)n(-c2ccc(Cl)cc2)n1", "score": -1.117280125617981, "best_so_far": -0.0064347474835813046}
+{"call": 19257, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1ccncc1O", "score": -1.032353162765503, "best_so_far": -0.0064347474835813046}
+{"call": 19258, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9642661213874817, "best_so_far": -0.0064347474835813046}
+{"call": 19259, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2s1", "score": -0.885517418384552, "best_so_far": -0.0064347474835813046}
+{"call": 19260, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5335597395896912, "best_so_far": -0.0064347474835813046}
+{"call": 19261, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.543578028678894, "best_so_far": -0.0064347474835813046}
+{"call": 19262, "smiles": "O=C(c1cc(O)nc2cccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5271167159080505, "best_so_far": -0.0064347474835813046}
+{"call": 19263, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc(Cl)c1O", "score": -0.45549261569976807, "best_so_far": -0.0064347474835813046}
+{"call": 19264, "smiles": "C[C@H]1CN(C(=O)C(=O)N2CCN(c3ccccc3)CC2)CC[NH+](C)C1", "score": -0.9322144985198975, "best_so_far": -0.0064347474835813046}
+{"call": 19265, "smiles": "C[C@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.8261559009552002, "best_so_far": -0.0064347474835813046}
+{"call": 19266, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H]1C", "score": -0.5863868594169617, "best_so_far": -0.0064347474835813046}
+{"call": 19267, "smiles": "C[C@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@H]1C", "score": -0.516015350818634, "best_so_far": -0.0064347474835813046}
+{"call": 19268, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCCC[C@@H]2c2ccccc2)cc1", "score": -1.1003345251083374, "best_so_far": -0.0064347474835813046}
+{"call": 19269, "smiles": "O=C(c1cc2ccccc2nc1O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.5085039138793945, "best_so_far": -0.0064347474835813046}
+{"call": 19270, "smiles": "O=C(c1ccc2nc([O-])ccc2c1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.5148899555206299, "best_so_far": -0.0064347474835813046}
+{"call": 19271, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCCC[C@@H]1c1cccc(O)c1", "score": -0.4496102035045624, "best_so_far": -0.0064347474835813046}
+{"call": 19272, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34552091360092163, "best_so_far": -0.0064347474835813046}
+{"call": 19273, "smiles": "Cc1cccc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc12", "score": -0.5964338779449463, "best_so_far": -0.0064347474835813046}
+{"call": 19274, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCC(CO)CC3)cn2)cc1", "score": -1.0498085021972656, "best_so_far": -0.0064347474835813046}
+{"call": 19275, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5273135900497437, "best_so_far": -0.0064347474835813046}
+{"call": 19276, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]c(C)nc3c2)cc1", "score": -1.027838110923767, "best_so_far": -0.0064347474835813046}
+{"call": 19277, "smiles": "O=C(NCc1ccc(O)cc1)N1CCC2(CCOCC2)C1", "score": -1.5765262842178345, "best_so_far": -0.0064347474835813046}
+{"call": 19278, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Cl)cc3o2)cc1", "score": -1.114418625831604, "best_so_far": -0.0064347474835813046}
+{"call": 19279, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2[nH]1", "score": -0.9976889491081238, "best_so_far": -0.0064347474835813046}
+{"call": 19280, "smiles": "Oc1cccc(CN2CCN(Cc3ccc(F)cc3)CC2)c1", "score": -1.521934986114502, "best_so_far": -0.0064347474835813046}
+{"call": 19281, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1cccc(Cl)c1", "score": -1.3777498006820679, "best_so_far": -0.0064347474835813046}
+{"call": 19282, "smiles": "Fc1ccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)cc1", "score": -1.4391143321990967, "best_so_far": -0.0064347474835813046}
+{"call": 19283, "smiles": "Oc1cccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)c1", "score": -1.2940481901168823, "best_so_far": -0.0064347474835813046}
+{"call": 19284, "smiles": "CCC[C@H](CC)C(=O)N1CCN(C(=O)CCc2ccc(F)cc2)CC1", "score": -0.9890182018280029, "best_so_far": -0.0064347474835813046}
+{"call": 19285, "smiles": "CC(C)CCC(=O)N1CCN(C2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.7593390941619873, "best_so_far": -0.0064347474835813046}
+{"call": 19286, "smiles": "CC(C)CC(=O)N1CCN(c2ccc(N3CC[C@@H](C)C3=O)cc2)CC1", "score": -0.7101739645004272, "best_so_far": -0.0064347474835813046}
+{"call": 19287, "smiles": "O=C(CCS(=O)(=O)[O-])N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.2080038785934448, "best_so_far": -0.0064347474835813046}
+{"call": 19288, "smiles": "COc1ccc(COc2ccc(C(C)O)cc2)cc1", "score": -1.613341212272644, "best_so_far": -0.0064347474835813046}
+{"call": 19289, "smiles": "CCc1ccc(NC(=O)Cc2ccc(OC)cc2)cc1", "score": -1.580762505531311, "best_so_far": -0.0064347474835813046}
+{"call": 19290, "smiles": "COc1ccc(OCCOc2ccc(Br)cc2)cc1", "score": -1.5550183057785034, "best_so_far": -0.0064347474835813046}
+{"call": 19291, "smiles": "COc1ccc(OCC(=O)c2ccc(OC)cc2)cc1", "score": -1.5900698900222778, "best_so_far": -0.0064347474835813046}
+{"call": 19292, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.45174598693847656, "best_so_far": -0.0064347474835813046}
+{"call": 19293, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5218896269798279, "best_so_far": -0.0064347474835813046}
+{"call": 19294, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4312964677810669, "best_so_far": -0.0064347474835813046}
+{"call": 19295, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569728970527649, "best_so_far": -0.0064347474835813046}
+{"call": 19296, "smiles": "Cc1cccc([C@H]2CCCCN2C(=O)c2ccc3[nH]c(=O)oc3c2)c1", "score": -0.7960326671600342, "best_so_far": -0.0064347474835813046}
+{"call": 19297, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCCC[C@@H]1c1cccc(F)c1", "score": -0.4998669922351837, "best_so_far": -0.0064347474835813046}
+{"call": 19298, "smiles": "Cc1cccc([C@H]2CCCCN2C(=O)c2ccc3cc(F)ccc3n2)c1", "score": -0.5026719570159912, "best_so_far": -0.0064347474835813046}
+{"call": 19299, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2c2cccc(F)c2)nc2ccccc12", "score": -0.4171063303947449, "best_so_far": -0.0064347474835813046}
+{"call": 19300, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8082438111305237, "best_so_far": -0.0064347474835813046}
+{"call": 19301, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCC(c2ccc(O)cc2)CC1", "score": -0.5923376679420471, "best_so_far": -0.0064347474835813046}
+{"call": 19302, "smiles": "O=C(c1cc(F)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.44083523750305176, "best_so_far": -0.0064347474835813046}
+{"call": 19303, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4723660349845886, "best_so_far": -0.0064347474835813046}
+{"call": 19304, "smiles": "Cc1cc(F)cc(F)c1C(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.4917120933532715, "best_so_far": -0.0064347474835813046}
+{"call": 19305, "smiles": "Cc1cc(F)cc(C)c1C(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.5764702558517456, "best_so_far": -0.0064347474835813046}
+{"call": 19306, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.4238894581794739, "best_so_far": -0.0064347474835813046}
+{"call": 19307, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.3904821574687958, "best_so_far": -0.0064347474835813046}
+{"call": 19308, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8913498520851135, "best_so_far": -0.0064347474835813046}
+{"call": 19309, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.31224575638771057, "best_so_far": -0.0064347474835813046}
+{"call": 19310, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.4289115369319916, "best_so_far": -0.0064347474835813046}
+{"call": 19311, "smiles": "Cc1ccc2ccc(C(=O)N3CCCC[C@@H]3c3ccc(F)cc3)cc2n1", "score": -0.5904021859169006, "best_so_far": -0.0064347474835813046}
+{"call": 19312, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H]1C", "score": -0.583859920501709, "best_so_far": -0.0064347474835813046}
+{"call": 19313, "smiles": "Cc1ccc(N2CCN(C(=O)C(=O)N3C[C@H](C)CC[C@H]3C)CC2)cc1", "score": -0.7862995266914368, "best_so_far": -0.0064347474835813046}
+{"call": 19314, "smiles": "Cc1ccc(N2CCN(C(=O)C(=O)N3CCC[C@@H](C)[C@H]3C)CC2)cc1", "score": -0.6581942439079285, "best_so_far": -0.0064347474835813046}
+{"call": 19315, "smiles": "C[C@H]1CCCCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -0.7555199265480042, "best_so_far": -0.0064347474835813046}
+{"call": 19316, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4320468008518219, "best_so_far": -0.0064347474835813046}
+{"call": 19317, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4739963710308075, "best_so_far": -0.0064347474835813046}
+{"call": 19318, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6358857750892639, "best_so_far": -0.0064347474835813046}
+{"call": 19319, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.47730663418769836, "best_so_far": -0.0064347474835813046}
+{"call": 19320, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5742948055267334, "best_so_far": -0.0064347474835813046}
+{"call": 19321, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5323981642723083, "best_so_far": -0.0064347474835813046}
+{"call": 19322, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608524441719055, "best_so_far": -0.0064347474835813046}
+{"call": 19323, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584711492061615, "best_so_far": -0.0064347474835813046}
+{"call": 19324, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.1429520845413208, "best_so_far": -0.0064347474835813046}
+{"call": 19325, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0853047370910645, "best_so_far": -0.0064347474835813046}
+{"call": 19326, "smiles": "Nc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.43679624795913696, "best_so_far": -0.0064347474835813046}
+{"call": 19327, "smiles": "C[C@H](C(=O)N[C@@H]1CCCN(c2ccccc2)C1)C1CCOCC1", "score": -1.3657240867614746, "best_so_far": -0.0064347474835813046}
+{"call": 19328, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1868221759796143, "best_so_far": -0.0064347474835813046}
+{"call": 19329, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.138176441192627, "best_so_far": -0.0064347474835813046}
+{"call": 19330, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.274681568145752, "best_so_far": -0.0064347474835813046}
+{"call": 19331, "smiles": "Cc1cc(C)cc(C(=O)N[C@H]2CCC[C@H](C(N)=O)C2)c1", "score": -1.1051406860351562, "best_so_far": -0.0064347474835813046}
+{"call": 19332, "smiles": "O=C(Cc1ccoc1)N[C@H]1CCC[C@@H]1c1ccc(F)cc1", "score": -1.3828576803207397, "best_so_far": -0.0064347474835813046}
+{"call": 19333, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1O", "score": -1.0679442882537842, "best_so_far": -0.0064347474835813046}
+{"call": 19334, "smiles": "O=C(Nc1ccccc1Cl)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.8043659329414368, "best_so_far": -0.0064347474835813046}
+{"call": 19335, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.6302176713943481, "best_so_far": -0.0064347474835813046}
+{"call": 19336, "smiles": "CC(C)[C@H]1C[C@H](NC(=O)N2CCC3(CCCC3)C2)CCO1", "score": -1.4825613498687744, "best_so_far": -0.0064347474835813046}
+{"call": 19337, "smiles": "CC(C)(O)CNC(=O)c1ccc(-c2ccc(O)cc2)cc1", "score": -1.5273098945617676, "best_so_far": -0.0064347474835813046}
+{"call": 19338, "smiles": "O=C(NC1CCOCC1)N1CCN(c2ccccc2)C(=O)C1", "score": -1.395856499671936, "best_so_far": -0.0064347474835813046}
+{"call": 19339, "smiles": "Cc1ncc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)[nH]1", "score": -0.9974403381347656, "best_so_far": -0.0064347474835813046}
+{"call": 19340, "smiles": "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.4281904697418213, "best_so_far": -0.0064347474835813046}
+{"call": 19341, "smiles": "c1ccc(Cc2ccc(-c3nc(-c4ccccn4)no3)cc2)cc1", "score": -1.1433809995651245, "best_so_far": -0.0064347474835813046}
+{"call": 19342, "smiles": "CC1CCN(C(=O)COc2ccc(C3CCNCC3)cc2)CC1", "score": -1.2687031030654907, "best_so_far": -0.0064347474835813046}
+{"call": 19343, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.370237946510315, "best_so_far": -0.0064347474835813046}
+{"call": 19344, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0238192081451416, "best_so_far": -0.0064347474835813046}
+{"call": 19345, "smiles": "Cc1cc(N)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.055577278137207, "best_so_far": -0.0064347474835813046}
+{"call": 19346, "smiles": "[NH3+]c1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cc1", "score": -1.4641951322555542, "best_so_far": -0.0064347474835813046}
+{"call": 19347, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "score": -1.4421461820602417, "best_so_far": -0.0064347474835813046}
+{"call": 19348, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.0306016206741333, "best_so_far": -0.0064347474835813046}
+{"call": 19349, "smiles": "O=C(O)Nc1ccc(OCc2ccccc2)cc1", "score": -1.7026699781417847, "best_so_far": -0.0064347474835813046}
+{"call": 19350, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.061031699180603, "best_so_far": -0.0064347474835813046}
+{"call": 19351, "smiles": "CCCC[C@H]1CCCCN1C(=O)c1ccc(N2CCCC2=O)cc1", "score": -0.9896105527877808, "best_so_far": -0.0064347474835813046}
+{"call": 19352, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8691889047622681, "best_so_far": -0.0064347474835813046}
+{"call": 19353, "smiles": "COc1cc(Br)ccc1NC(=O)Cc1cc(F)ccc1Br", "score": -0.7776586413383484, "best_so_far": -0.0064347474835813046}
+{"call": 19354, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1582379341125488, "best_so_far": -0.0064347474835813046}
+{"call": 19355, "smiles": "C[NH+]1CCC[C@@H](NC(=O)c2ccc(CC(F)(F)F)cc2)C1", "score": -1.1467947959899902, "best_so_far": -0.0064347474835813046}
+{"call": 19356, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4810367822647095, "best_so_far": -0.0064347474835813046}
+{"call": 19357, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42100268602371216, "best_so_far": -0.0064347474835813046}
+{"call": 19358, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1286587715148926, "best_so_far": -0.0064347474835813046}
+{"call": 19359, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.4021611511707306, "best_so_far": -0.0064347474835813046}
+{"call": 19360, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8246911764144897, "best_so_far": -0.0064347474835813046}
+{"call": 19361, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.1229139566421509, "best_so_far": -0.0064347474835813046}
+{"call": 19362, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.2905590534210205, "best_so_far": -0.0064347474835813046}
+{"call": 19363, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5089288353919983, "best_so_far": -0.0064347474835813046}
+{"call": 19364, "smiles": "COc1cc(NC(=O)N2CCCc3ccccc32)c(F)cc1F", "score": -0.6599189043045044, "best_so_far": -0.0064347474835813046}
+{"call": 19365, "smiles": "CCc1nc(C(=O)NCc2ccc(O)cc2)cs1", "score": -1.422484278678894, "best_so_far": -0.0064347474835813046}
+{"call": 19366, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.618006944656372, "best_so_far": -0.0064347474835813046}
+{"call": 19367, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.6179051399230957, "best_so_far": -0.0064347474835813046}
+{"call": 19368, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0275721549987793, "best_so_far": -0.0064347474835813046}
+{"call": 19369, "smiles": "O=C(Nc1ncccc1Br)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.7146962285041809, "best_so_far": -0.0064347474835813046}
+{"call": 19370, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0561257600784302, "best_so_far": -0.0064347474835813046}
+{"call": 19371, "smiles": "C[C@@H](O)C[NH+]1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1", "score": -0.9797158241271973, "best_so_far": -0.0064347474835813046}
+{"call": 19372, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.8368085026741028, "best_so_far": -0.0064347474835813046}
+{"call": 19373, "smiles": "Cc1ccc(N2CCC[C@@H](NC(=O)c3ccccc3I)C2)cc1", "score": -0.9005990028381348, "best_so_far": -0.0064347474835813046}
+{"call": 19374, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCCC[C@@H]2[C@H]2CCCCO2)cc1", "score": -1.156887412071228, "best_so_far": -0.0064347474835813046}
+{"call": 19375, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(O)cc2)CC1", "score": -1.0761443376541138, "best_so_far": -0.0064347474835813046}
+{"call": 19376, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9749590158462524, "best_so_far": -0.0064347474835813046}
+{"call": 19377, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1cccc(F)c1", "score": -1.2745492458343506, "best_so_far": -0.0064347474835813046}
+{"call": 19378, "smiles": "O=C(Nc1ccc(I)cc1O)c1ccc(N2CCOCC2)cc1", "score": -1.0181251764297485, "best_so_far": -0.0064347474835813046}
+{"call": 19379, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.07882559299469, "best_so_far": -0.0064347474835813046}
+{"call": 19380, "smiles": "Cn1ccc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)n1", "score": -1.0866907835006714, "best_so_far": -0.0064347474835813046}
+{"call": 19381, "smiles": "Cc1ccc(CNC(=O)N2CCc3nc(C)sc3C2)cc1", "score": -0.8126074075698853, "best_so_far": -0.0064347474835813046}
+{"call": 19382, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.2093682289123535, "best_so_far": -0.0064347474835813046}
+{"call": 19383, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0340732336044312, "best_so_far": -0.0064347474835813046}
+{"call": 19384, "smiles": "Nc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -0.9688531160354614, "best_so_far": -0.0064347474835813046}
+{"call": 19385, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1312965154647827, "best_so_far": -0.0064347474835813046}
+{"call": 19386, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1I", "score": -0.8137797117233276, "best_so_far": -0.0064347474835813046}
+{"call": 19387, "smiles": "COc1ccc(C(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)cn1", "score": -1.2164616584777832, "best_so_far": -0.0064347474835813046}
+{"call": 19388, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42018139362335205, "best_so_far": -0.0064347474835813046}
+{"call": 19389, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(O)c2)CC1", "score": -0.5364469289779663, "best_so_far": -0.0064347474835813046}
+{"call": 19390, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4824213683605194, "best_so_far": -0.0064347474835813046}
+{"call": 19391, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.353488028049469, "best_so_far": -0.0064347474835813046}
+{"call": 19392, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.6444053649902344, "best_so_far": -0.0064347474835813046}
+{"call": 19393, "smiles": "Nc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.7519737482070923, "best_so_far": -0.0064347474835813046}
+{"call": 19394, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)ccc1F", "score": -0.37078046798706055, "best_so_far": -0.0064347474835813046}
+{"call": 19395, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.31705671548843384, "best_so_far": -0.0064347474835813046}
+{"call": 19396, "smiles": "Cc1cc(C)cc(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)c1", "score": -0.7217234969139099, "best_so_far": -0.0064347474835813046}
+{"call": 19397, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42438453435897827, "best_so_far": -0.0064347474835813046}
+{"call": 19398, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4131462275981903, "best_so_far": -0.0064347474835813046}
+{"call": 19399, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1Cl", "score": -0.6597422957420349, "best_so_far": -0.0064347474835813046}
+{"call": 19400, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5887500643730164, "best_so_far": -0.0064347474835813046}
+{"call": 19401, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1169922351837158, "best_so_far": -0.0064347474835813046}
+{"call": 19402, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(Br)cc4c3)CC2)cc1", "score": -0.467817485332489, "best_so_far": -0.0064347474835813046}
+{"call": 19403, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3748357892036438, "best_so_far": -0.0064347474835813046}
+{"call": 19404, "smiles": "COc1cc(NC(=O)N2CCCc3ccccc32)c(F)cc1C", "score": -0.7427279353141785, "best_so_far": -0.0064347474835813046}
+{"call": 19405, "smiles": "COc1cc(NC(=O)N2CCCc3ccccc32)c(C)cc1F", "score": -0.741633415222168, "best_so_far": -0.0064347474835813046}
+{"call": 19406, "smiles": "COc1cc(NC(=O)N2CCSc3ccccc32)c(C)cc1C", "score": -0.7942902445793152, "best_so_far": -0.0064347474835813046}
+{"call": 19407, "smiles": "COc1cc(NC(=O)N2CCCc3ccccc32)c(F)cc1I", "score": -0.5343379974365234, "best_so_far": -0.0064347474835813046}
+{"call": 19408, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC(c2ccccc2)CC1", "score": -0.8934237360954285, "best_so_far": -0.0064347474835813046}
+{"call": 19409, "smiles": "Cc1cccc(NC(=O)[C@H]2CCCN(c3ccccc3Cl)C2)c1", "score": -0.9742525219917297, "best_so_far": -0.0064347474835813046}
+{"call": 19410, "smiles": "O=C(Nc1ccc(O)cc1Br)N1CCC(c2ccccc2)CC1", "score": -0.9737899899482727, "best_so_far": -0.0064347474835813046}
+{"call": 19411, "smiles": "O=C(NC1CCCCCC1)[C@H]1CCCN(c2ccc(Br)cc2)C1", "score": -1.0593119859695435, "best_so_far": -0.0064347474835813046}
+{"call": 19412, "smiles": "Cc1ccc([C@@H]2CCCN2C(=O)N[C@@H]2CC[NH+](C)C2)cc1", "score": -1.2027273178100586, "best_so_far": -0.0064347474835813046}
+{"call": 19413, "smiles": "Cc1ncsc1NC(=O)[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.8079955577850342, "best_so_far": -0.0064347474835813046}
+{"call": 19414, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0448291301727295, "best_so_far": -0.0064347474835813046}
+{"call": 19415, "smiles": "Cc1nc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)co1", "score": -1.0529841184616089, "best_so_far": -0.0064347474835813046}
+{"call": 19416, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9582861065864563, "best_so_far": -0.0064347474835813046}
+{"call": 19417, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.9927731156349182, "best_so_far": -0.0064347474835813046}
+{"call": 19418, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1182303428649902, "best_so_far": -0.0064347474835813046}
+{"call": 19419, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Br", "score": -0.8118207454681396, "best_so_far": -0.0064347474835813046}
+{"call": 19420, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3415965735912323, "best_so_far": -0.0064347474835813046}
+{"call": 19421, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1Cl", "score": -0.36334165930747986, "best_so_far": -0.0064347474835813046}
+{"call": 19422, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.38373100757598877, "best_so_far": -0.0064347474835813046}
+{"call": 19423, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4541771709918976, "best_so_far": -0.0064347474835813046}
+{"call": 19424, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41748178005218506, "best_so_far": -0.0064347474835813046}
+{"call": 19425, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.5009364485740662, "best_so_far": -0.0064347474835813046}
+{"call": 19426, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4190651476383209, "best_so_far": -0.0064347474835813046}
+{"call": 19427, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4275282919406891, "best_so_far": -0.0064347474835813046}
+{"call": 19428, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4243115484714508, "best_so_far": -0.0064347474835813046}
+{"call": 19429, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4202086925506592, "best_so_far": -0.0064347474835813046}
+{"call": 19430, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5411946177482605, "best_so_far": -0.0064347474835813046}
+{"call": 19431, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41900935769081116, "best_so_far": -0.0064347474835813046}
+{"call": 19432, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.4801439344882965, "best_so_far": -0.0064347474835813046}
+{"call": 19433, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584638774394989, "best_so_far": -0.0064347474835813046}
+{"call": 19434, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.5724850296974182, "best_so_far": -0.0064347474835813046}
+{"call": 19435, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.42123764753341675, "best_so_far": -0.0064347474835813046}
+{"call": 19436, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.5041578412055969, "best_so_far": -0.0064347474835813046}
+{"call": 19437, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1Cl", "score": -0.41800785064697266, "best_so_far": -0.0064347474835813046}
+{"call": 19438, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4169507920742035, "best_so_far": -0.0064347474835813046}
+{"call": 19439, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5085422396659851, "best_so_far": -0.0064347474835813046}
+{"call": 19440, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5458477735519409, "best_so_far": -0.0064347474835813046}
+{"call": 19441, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1O", "score": -0.5391029119491577, "best_so_far": -0.0064347474835813046}
+{"call": 19442, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1O", "score": -0.5992834568023682, "best_so_far": -0.0064347474835813046}
+{"call": 19443, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.343941330909729, "best_so_far": -0.0064347474835813046}
+{"call": 19444, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3547792434692383, "best_so_far": -0.0064347474835813046}
+{"call": 19445, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3495258688926697, "best_so_far": -0.0064347474835813046}
+{"call": 19446, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5407001376152039, "best_so_far": -0.0064347474835813046}
+{"call": 19447, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.5921317338943481, "best_so_far": -0.0064347474835813046}
+{"call": 19448, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8892979025840759, "best_so_far": -0.0064347474835813046}
+{"call": 19449, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8919259905815125, "best_so_far": -0.0064347474835813046}
+{"call": 19450, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.5724935531616211, "best_so_far": -0.0064347474835813046}
+{"call": 19451, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1", "score": -0.5847353935241699, "best_so_far": -0.0064347474835813046}
+{"call": 19452, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)cc1", "score": -1.013461709022522, "best_so_far": -0.0064347474835813046}
+{"call": 19453, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "score": -1.1407551765441895, "best_so_far": -0.0064347474835813046}
+{"call": 19454, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.038071870803833, "best_so_far": -0.0064347474835813046}
+{"call": 19455, "smiles": "Cc1cc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)no1", "score": -1.048350214958191, "best_so_far": -0.0064347474835813046}
+{"call": 19456, "smiles": "O=C1C[C@H]([NH2+]Cc2ccccc2)CN1c1ccc(Cl)cc1", "score": -1.3314586877822876, "best_so_far": -0.0064347474835813046}
+{"call": 19457, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(O)cc1", "score": -0.904614269733429, "best_so_far": -0.0064347474835813046}
+{"call": 19458, "smiles": "Cc1cc(N)c(C(=O)N2CCCCC2)cc1Oc1ccccc1", "score": -1.1905250549316406, "best_so_far": -0.0064347474835813046}
+{"call": 19459, "smiles": "Cc1ccc(-c2ccccc2)c(NCc2ccc(Cl)cc2)c1", "score": -1.1714975833892822, "best_so_far": -0.0064347474835813046}
+{"call": 19460, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1122580766677856, "best_so_far": -0.0064347474835813046}
+{"call": 19461, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1cccc(Cl)c1)c1ccccc1F", "score": -0.9360413551330566, "best_so_far": -0.0064347474835813046}
+{"call": 19462, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CC3CCOCC3)CC2)c(Cl)c1", "score": -0.9976161122322083, "best_so_far": -0.0064347474835813046}
+{"call": 19463, "smiles": "Fc1ccc(CNc2ccccc2-c2ccc(Cl)cc2)cc1", "score": -1.0931341648101807, "best_so_far": -0.0064347474835813046}
+{"call": 19464, "smiles": "COc1ccc(COCCc2ccc(F)cc2)cc1", "score": -1.6284229755401611, "best_so_far": -0.0064347474835813046}
+{"call": 19465, "smiles": "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8455325961112976, "best_so_far": -0.0064347474835813046}
+{"call": 19466, "smiles": "CCn1c(Sc2ccc(Cl)cc2)nnc1-c1ccc(C)cc1", "score": -0.6991159319877625, "best_so_far": -0.0064347474835813046}
+{"call": 19467, "smiles": "O=C(Nc1ccc(F)c(Cl)c1)c1ccc(-c2ccccc2)cc1", "score": -1.0855942964553833, "best_so_far": -0.0064347474835813046}
+{"call": 19468, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCCC1)N1CCC(c2ccccc2)CC1", "score": -1.1384395360946655, "best_so_far": -0.0064347474835813046}
+{"call": 19469, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)OCCO2", "score": -1.3567545413970947, "best_so_far": -0.0064347474835813046}
+{"call": 19470, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.185197114944458, "best_so_far": -0.0064347474835813046}
+{"call": 19471, "smiles": "CN1CCN(c2ccc(C(=O)NCC(F)(F)F)cc2)CC1", "score": -1.0538965463638306, "best_so_far": -0.0064347474835813046}
+{"call": 19472, "smiles": "C[C@H]1CCCN(C(=O)[C@H]2CCCCN2C(=O)c2cccs2)C1", "score": -1.1222599744796753, "best_so_far": -0.0064347474835813046}
+{"call": 19473, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4410916566848755, "best_so_far": -0.0064347474835813046}
+{"call": 19474, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -1.0276689529418945, "best_so_far": -0.0064347474835813046}
+{"call": 19475, "smiles": "Cc1cccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)c1", "score": -1.1140172481536865, "best_so_far": -0.0064347474835813046}
+{"call": 19476, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCCC[C@@]2(CC[NH2+]C2)C1", "score": -0.9902569055557251, "best_so_far": -0.0064347474835813046}
+{"call": 19477, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1378061771392822, "best_so_far": -0.0064347474835813046}
+{"call": 19478, "smiles": "O=C(O)c1ccccc1N1CCN(C(=O)c2ccco2)CC1", "score": -1.2437645196914673, "best_so_far": -0.0064347474835813046}
+{"call": 19479, "smiles": "O=C(Nc1ccc(Br)cc1F)[C@H]1CCCC[C@@H]1c1ccccc1", "score": -0.9136658310890198, "best_so_far": -0.0064347474835813046}
+{"call": 19480, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8894097208976746, "best_so_far": -0.0064347474835813046}
+{"call": 19481, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCCC(c2nc3ccccc3[nH]2)C1", "score": -0.6377215385437012, "best_so_far": -0.0064347474835813046}
+{"call": 19482, "smiles": "O=C(NCc1ccc(F)cc1)N1CCC2(CC1)OCCO2", "score": -1.552608609199524, "best_so_far": -0.0064347474835813046}
+{"call": 19483, "smiles": "C[C@@H]1CCCCN(C(=O)NC2CCN(c3ccccc3)CC2)C1", "score": -1.2664945125579834, "best_so_far": -0.0064347474835813046}
+{"call": 19484, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0054360628128052, "best_so_far": -0.0064347474835813046}
+{"call": 19485, "smiles": "O=C(Nc1cc(-c2ccccc2)ccc1Br)c1cccc(Cl)c1", "score": -0.8859105110168457, "best_so_far": -0.0064347474835813046}
+{"call": 19486, "smiles": "Cc1ccc(C(=O)N2CCCN(Cc3ccccc3)CC2)cc1", "score": -1.433286190032959, "best_so_far": -0.0064347474835813046}
+{"call": 19487, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.1015994548797607, "best_so_far": -0.0064347474835813046}
+{"call": 19488, "smiles": "Cc1ccc(-c2nnc(S)n2CCOc2ccccc2)cc1", "score": -1.2966305017471313, "best_so_far": -0.0064347474835813046}
+{"call": 19489, "smiles": "CCOc1ccc(N(C)Cc2ccc(F)cc2)cc1", "score": -1.6197350025177002, "best_so_far": -0.0064347474835813046}
+{"call": 19490, "smiles": "CCOc1ccc(CNc2ccc(C)cc2Br)cc1", "score": -1.415820598602295, "best_so_far": -0.0064347474835813046}
+{"call": 19491, "smiles": "CC(C)COCC(=O)N1CC[C@]([NH3+])(c2ccc(Cl)cc2)C1", "score": -1.473030686378479, "best_so_far": -0.0064347474835813046}
+{"call": 19492, "smiles": "Cc1ccc(NC(=O)N2CCCN(c3ccccc3)CC2)cn1", "score": -1.2603503465652466, "best_so_far": -0.0064347474835813046}
+{"call": 19493, "smiles": "O=C(NC1CC(=O)N(c2ccccc2)C1)c1ccccc1O", "score": -1.2772351503372192, "best_so_far": -0.0064347474835813046}
+{"call": 19494, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccccc1)N1CC2(CCC2)C1", "score": -1.46669340133667, "best_so_far": -0.0064347474835813046}
+{"call": 19495, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.6732643842697144, "best_so_far": -0.0064347474835813046}
+{"call": 19496, "smiles": "CCCCC(=O)N1CCC(C(=O)Nc2ccc(Br)cc2)CC1", "score": -1.2623250484466553, "best_so_far": -0.0064347474835813046}
+{"call": 19497, "smiles": "CCc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9268196821212769, "best_so_far": -0.0064347474835813046}
+{"call": 19498, "smiles": "Cc1ccccc1C(=O)N[C@@H]1[C@H](c2ccccc2)CCC[NH+]1C", "score": -1.0491136312484741, "best_so_far": -0.0064347474835813046}
+{"call": 19499, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -0.9195803999900818, "best_so_far": -0.0064347474835813046}
+{"call": 19500, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -1.029511570930481, "best_so_far": -0.0064347474835813046}
+{"call": 19501, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0861557722091675, "best_so_far": -0.0064347474835813046}
+{"call": 19502, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1C[C@H](c2ccc(F)cc2)C1", "score": -1.113694190979004, "best_so_far": -0.0064347474835813046}
+{"call": 19503, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(Br)cc1", "score": -0.7061229944229126, "best_so_far": -0.0064347474835813046}
+{"call": 19504, "smiles": "O=C(NCc1ccc(Br)cc1)N1CC[C@@H](C2CCCC2)C1", "score": -1.2968195676803589, "best_so_far": -0.0064347474835813046}
+{"call": 19505, "smiles": "Nc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -0.983874499797821, "best_so_far": -0.0064347474835813046}
+{"call": 19506, "smiles": "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.0520312786102295, "best_so_far": -0.0064347474835813046}
+{"call": 19507, "smiles": "C[C@@]1(NC(=O)Nc2ccc3c(c2)CCCC3)CCCOC1", "score": -1.5192480087280273, "best_so_far": -0.0064347474835813046}
+{"call": 19508, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9508096575737, "best_so_far": -0.0064347474835813046}
+{"call": 19509, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1131216287612915, "best_so_far": -0.0064347474835813046}
+{"call": 19510, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.5153286457061768, "best_so_far": -0.0064347474835813046}
+{"call": 19511, "smiles": "Cn1cc(-c2ccc(NC(=O)c3ccc(F)cc3)s2)cn1", "score": -1.0245494842529297, "best_so_far": -0.0064347474835813046}
+{"call": 19512, "smiles": "O=C(O)c1ccc(CN2CCC(c3ccccc3)C2=O)cc1", "score": -1.2621301412582397, "best_so_far": -0.0064347474835813046}
+{"call": 19513, "smiles": "C[C@H]1CC(=O)N(c2ccc(NC(=O)c3ccccc3)cc2)C1", "score": -1.3101317882537842, "best_so_far": -0.0064347474835813046}
+{"call": 19514, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.1383230686187744, "best_so_far": -0.0064347474835813046}
+{"call": 19515, "smiles": "CC(C)N1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.149518370628357, "best_so_far": -0.0064347474835813046}
+{"call": 19516, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(Br)cc1", "score": -0.7061196565628052, "best_so_far": -0.0064347474835813046}
+{"call": 19517, "smiles": "Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1", "score": -0.965593695640564, "best_so_far": -0.0064347474835813046}
+{"call": 19518, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(F)cc1", "score": -0.7446131706237793, "best_so_far": -0.0064347474835813046}
+{"call": 19519, "smiles": "O=S(=O)(Nc1ccn(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1", "score": -0.9777078032493591, "best_so_far": -0.0064347474835813046}
+{"call": 19520, "smiles": "O=C(Nc1ccc(-c2ccccc2)nc1)c1ccc(F)cc1O", "score": -1.035106897354126, "best_so_far": -0.0064347474835813046}
+{"call": 19521, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cccc(F)c1O", "score": -1.0385817289352417, "best_so_far": -0.0064347474835813046}
+{"call": 19522, "smiles": "O=C(NCc1ccccc1)Nc1ccc(O)cc1", "score": -1.6908036470413208, "best_so_far": -0.0064347474835813046}
+{"call": 19523, "smiles": "Cc1ccc(NC(=O)N2CC(C)(c3ccccc3)C2)cc1", "score": -1.5013244152069092, "best_so_far": -0.0064347474835813046}
+{"call": 19524, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9447070360183716, "best_so_far": -0.0064347474835813046}
+{"call": 19525, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.0103808641433716, "best_so_far": -0.0064347474835813046}
+{"call": 19526, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3596993684768677, "best_so_far": -0.0064347474835813046}
+{"call": 19527, "smiles": "Nc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "score": -1.0582431554794312, "best_so_far": -0.0064347474835813046}
+{"call": 19528, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "score": -0.9418579339981079, "best_so_far": -0.0064347474835813046}
+{"call": 19529, "smiles": "CCc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.932995617389679, "best_so_far": -0.0064347474835813046}
+{"call": 19530, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(C)cc3)CC2)CC1", "score": -1.0910265445709229, "best_so_far": -0.0064347474835813046}
+{"call": 19531, "smiles": "CC[NH+]1CCCC[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9413092136383057, "best_so_far": -0.0064347474835813046}
+{"call": 19532, "smiles": "CC(C)(O)CNC(=O)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.516274333000183, "best_so_far": -0.0064347474835813046}
+{"call": 19533, "smiles": "Cn1nccc1NC(=O)[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -1.0816468000411987, "best_so_far": -0.0064347474835813046}
+{"call": 19534, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.907360315322876, "best_so_far": -0.0064347474835813046}
+{"call": 19535, "smiles": "O=C(N[C@@H]1CC[C@H](F)C1)N1CC[C@@H](c2ccc(F)cc2)C1", "score": -0.9841514229774475, "best_so_far": -0.0064347474835813046}
+{"call": 19536, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "score": -1.0584664344787598, "best_so_far": -0.0064347474835813046}
+{"call": 19537, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.2126518487930298, "best_so_far": -0.0064347474835813046}
+{"call": 19538, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -1.0138030052185059, "best_so_far": -0.0064347474835813046}
+{"call": 19539, "smiles": "Cc1cc(NC(=O)c2ccns2)n(-c2ccc(Cl)cc2)n1", "score": -0.8544615507125854, "best_so_far": -0.0064347474835813046}
+{"call": 19540, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0606361627578735, "best_so_far": -0.0064347474835813046}
+{"call": 19541, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.1057405471801758, "best_so_far": -0.0064347474835813046}
+{"call": 19542, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2411667108535767, "best_so_far": -0.0064347474835813046}
+{"call": 19543, "smiles": "Cc1ncc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -0.8706701397895813, "best_so_far": -0.0064347474835813046}
+{"call": 19544, "smiles": "Cc1ccc(-c2nc(C)c(C(=O)Nc3ccccc3F)s2)cc1", "score": -0.655159592628479, "best_so_far": -0.0064347474835813046}
+{"call": 19545, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.056562066078186, "best_so_far": -0.0064347474835813046}
+{"call": 19546, "smiles": "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ccccc2Cl)CC1", "score": -0.8272322416305542, "best_so_far": -0.0064347474835813046}
+{"call": 19547, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)cc1", "score": -1.0033081769943237, "best_so_far": -0.0064347474835813046}
+{"call": 19548, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0171451568603516, "best_so_far": -0.0064347474835813046}
+{"call": 19549, "smiles": "Cc1ccc(-c2ccc(C(=O)Nc3ccccc3F)nn2)cc1", "score": -0.8823134303092957, "best_so_far": -0.0064347474835813046}
+{"call": 19550, "smiles": "Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccccc1F", "score": -0.5876413583755493, "best_so_far": -0.0064347474835813046}
+{"call": 19551, "smiles": "Cn1c(C(=O)Nc2ccccc2F)ccc1-c1ccc(F)cc1", "score": -0.8146593570709229, "best_so_far": -0.0064347474835813046}
+{"call": 19552, "smiles": "O=S(=O)(Nc1nc(-c2ccc(O)cc2)cs1)c1ccc(F)cc1", "score": -0.9906381368637085, "best_so_far": -0.0064347474835813046}
+{"call": 19553, "smiles": "Cc1ccc(-c2nnc(NS(=O)(=O)c3ccc(C)cc3)s2)cc1", "score": -0.926999032497406, "best_so_far": -0.0064347474835813046}
+{"call": 19554, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(O)cc2)s1)c1ccc(Br)cc1", "score": -0.822111964225769, "best_so_far": -0.0064347474835813046}
+{"call": 19555, "smiles": "Cc1ccc(-c2nnc(NS(=O)(=O)c3ccc(Br)cc3)s2)cc1", "score": -0.7737129926681519, "best_so_far": -0.0064347474835813046}
+{"call": 19556, "smiles": "Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1", "score": -0.9636991620063782, "best_so_far": -0.0064347474835813046}
+{"call": 19557, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1", "score": -0.6681473255157471, "best_so_far": -0.0064347474835813046}
+{"call": 19558, "smiles": "O=S(=O)(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(Cl)cc1", "score": -0.8289029002189636, "best_so_far": -0.0064347474835813046}
+{"call": 19559, "smiles": "Cc1ccc(-c2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1", "score": -0.8972246050834656, "best_so_far": -0.0064347474835813046}
+{"call": 19560, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Nc2ccccc2Cl)CC1", "score": -0.9050676822662354, "best_so_far": -0.0064347474835813046}
+{"call": 19561, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9846178293228149, "best_so_far": -0.0064347474835813046}
+{"call": 19562, "smiles": "O=C(c1ccc(O)cc1)N1CCC(Nc2ccccc2F)CC1", "score": -1.0790904760360718, "best_so_far": -0.0064347474835813046}
+{"call": 19563, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9259856343269348, "best_so_far": -0.0064347474835813046}
+{"call": 19564, "smiles": "Cc1cc(NC(=O)c2ccco2)n(-c2ccc(F)cc2)n1", "score": -1.1400814056396484, "best_so_far": -0.0064347474835813046}
+{"call": 19565, "smiles": "Cc1cc(NC(=O)c2ccco2)n(-c2ccc(F)cc2)n1", "score": -1.257357120513916, "best_so_far": -0.0064347474835813046}
+{"call": 19566, "smiles": "Cc1cc(NC(=O)c2ccco2)n(-c2ccc(F)cc2)n1", "score": -1.2567214965820312, "best_so_far": -0.0064347474835813046}
+{"call": 19567, "smiles": "Cc1cc(NC(=O)c2ccco2)n(-c2ccc(F)cc2)n1", "score": -1.1389364004135132, "best_so_far": -0.0064347474835813046}
+{"call": 19568, "smiles": "Cn1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)cn1", "score": -0.9337793588638306, "best_so_far": -0.0064347474835813046}
+{"call": 19569, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)c1", "score": -1.2034729719161987, "best_so_far": -0.0064347474835813046}
+{"call": 19570, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)on1", "score": -1.2304044961929321, "best_so_far": -0.0064347474835813046}
+{"call": 19571, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0520424842834473, "best_so_far": -0.0064347474835813046}
+{"call": 19572, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ncccc3O)CC2)cc1", "score": -1.0224268436431885, "best_so_far": -0.0064347474835813046}
+{"call": 19573, "smiles": "O=C(Nc1ncccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.7882947325706482, "best_so_far": -0.0064347474835813046}
+{"call": 19574, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.277506947517395, "best_so_far": -0.0064347474835813046}
+{"call": 19575, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9721189141273499, "best_so_far": -0.0064347474835813046}
+{"call": 19576, "smiles": "CCc1ccccc1N1CCN(C(=O)c2ccc(I)cc2)CC1", "score": -0.9478833675384521, "best_so_far": -0.0064347474835813046}
+{"call": 19577, "smiles": "CCc1ccccc1N1CCN(C(=O)c2ccc(C)cc2)CC1", "score": -1.0738886594772339, "best_so_far": -0.0064347474835813046}
+{"call": 19578, "smiles": "CCc1ccccc1N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.1070908308029175, "best_so_far": -0.0064347474835813046}
+{"call": 19579, "smiles": "CCc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0250895023345947, "best_so_far": -0.0064347474835813046}
+{"call": 19580, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2582883834838867, "best_so_far": -0.0064347474835813046}
+{"call": 19581, "smiles": "Cc1ccc2c(c1)C[C@H](C(=O)NCc1cccc(F)c1)C2", "score": -1.0815069675445557, "best_so_far": -0.0064347474835813046}
+{"call": 19582, "smiles": "C[C@@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "score": -1.3370391130447388, "best_so_far": -0.0064347474835813046}
+{"call": 19583, "smiles": "CC(C)C(=O)N1CC[NH+](CCOc2ccc(F)cc2)CC1", "score": -1.376641035079956, "best_so_far": -0.0064347474835813046}
+{"call": 19584, "smiles": "O=C(C[NH+]1CCOCC2(CCOCC2)C1)NCC1CCCCC1", "score": -1.5797607898712158, "best_so_far": -0.0064347474835813046}
+{"call": 19585, "smiles": "Nc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1", "score": -1.3310296535491943, "best_so_far": -0.0064347474835813046}
+{"call": 19586, "smiles": "O=C([O-])C1CCN(C(=O)COc2cccc(F)c2)CC1", "score": -1.5507569313049316, "best_so_far": -0.0064347474835813046}
+{"call": 19587, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.9908415079116821, "best_so_far": -0.0064347474835813046}
+{"call": 19588, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC[C@H]1C[NH+]1CCCC1", "score": -0.9737205505371094, "best_so_far": -0.0064347474835813046}
+{"call": 19589, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC[C@H](Oc2ccccc2)C1", "score": -1.0258272886276245, "best_so_far": -0.0064347474835813046}
+{"call": 19590, "smiles": "C[C@H](CC(=O)NCc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.416768193244934, "best_so_far": -0.0064347474835813046}
+{"call": 19591, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.7842711806297302, "best_so_far": -0.0064347474835813046}
+{"call": 19592, "smiles": "O=C(NCc1cccc(Br)c1)C(=O)N1CCC[C@@H](F)C1", "score": -1.1296625137329102, "best_so_far": -0.0064347474835813046}
+{"call": 19593, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.0227710008621216, "best_so_far": -0.0064347474835813046}
+{"call": 19594, "smiles": "CCOc1ccc(C(=O)N2CCCO[C@H](C3CCCC3)C2)cc1", "score": -1.4453357458114624, "best_so_far": -0.0064347474835813046}
+{"call": 19595, "smiles": "COc1ccc(C[NH+]2CCN(C(=O)C(C)(C)C)CC2)cc1", "score": -1.3828247785568237, "best_so_far": -0.0064347474835813046}
+{"call": 19596, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1530956029891968, "best_so_far": -0.0064347474835813046}
+{"call": 19597, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.190264344215393, "best_so_far": -0.0064347474835813046}
+{"call": 19598, "smiles": "C[NH+]1CCN(C(=S)CC2CCN(C(=O)CC3CCOCC3)CC2)CC1", "score": -1.0405707359313965, "best_so_far": -0.0064347474835813046}
+{"call": 19599, "smiles": "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.2514069080352783, "best_so_far": -0.0064347474835813046}
+{"call": 19600, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1956678628921509, "best_so_far": -0.0064347474835813046}
+{"call": 19601, "smiles": "CC(C)c1ccc(NC(=O)C(=O)N2CC[C@@H](O)C2)cc1", "score": -1.3573824167251587, "best_so_far": -0.0064347474835813046}
+{"call": 19602, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)no1", "score": -0.7579663395881653, "best_so_far": -0.0064347474835813046}
+{"call": 19603, "smiles": "Clc1cc(CN2CC[NH+](Cc3ccccc3)CC2)ccc1Br", "score": -1.104533076286316, "best_so_far": -0.0064347474835813046}
+{"call": 19604, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "score": -0.9101987481117249, "best_so_far": -0.0064347474835813046}
+{"call": 19605, "smiles": "Clc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1Cl", "score": -1.0549153089523315, "best_so_far": -0.0064347474835813046}
+{"call": 19606, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1053546667099, "best_so_far": -0.0064347474835813046}
+{"call": 19607, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Br)cc1", "score": -0.9459086656570435, "best_so_far": -0.0064347474835813046}
+{"call": 19608, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9846224784851074, "best_so_far": -0.0064347474835813046}
+{"call": 19609, "smiles": "CCOc1ccc(C(=O)N2CCOC3(CCCCCC3)C2)cc1", "score": -1.5184686183929443, "best_so_far": -0.0064347474835813046}
+{"call": 19610, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5188160538673401, "best_so_far": -0.0064347474835813046}
+{"call": 19611, "smiles": "O=C(N[C@H]1CCC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1", "score": -1.0539515018463135, "best_so_far": -0.0064347474835813046}
+{"call": 19612, "smiles": "CC(C)c1ccc(CNC(=O)c2cc[nH]n2)cc1", "score": -1.545177936553955, "best_so_far": -0.0064347474835813046}
+{"call": 19613, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9447505474090576, "best_so_far": -0.0064347474835813046}
+{"call": 19614, "smiles": "C[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0836989879608154, "best_so_far": -0.0064347474835813046}
+{"call": 19615, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1929420232772827, "best_so_far": -0.0064347474835813046}
+{"call": 19616, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.3027912378311157, "best_so_far": -0.0064347474835813046}
+{"call": 19617, "smiles": "C[NH+]1CCC(NC(=O)[C@@H]2CCCN(c3ccccc3Cl)C2)CC1", "score": -0.974145233631134, "best_so_far": -0.0064347474835813046}
+{"call": 19618, "smiles": "CN1CCC(NC(=O)c2ccc(-c3ccccc3Cl)cc2)CC1", "score": -1.0476704835891724, "best_so_far": -0.0064347474835813046}
+{"call": 19619, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1cccc(Cl)c1", "score": -1.35987389087677, "best_so_far": -0.0064347474835813046}
+{"call": 19620, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.2125153541564941, "best_so_far": -0.0064347474835813046}
+{"call": 19621, "smiles": "Nc1ccc(C(=O)NC2(c3ccc(F)cc3)COC2)cc1", "score": -1.3577059507369995, "best_so_far": -0.0064347474835813046}
+{"call": 19622, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.3323026895523071, "best_so_far": -0.0064347474835813046}
+{"call": 19623, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0717295408248901, "best_so_far": -0.0064347474835813046}
+{"call": 19624, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.072139024734497, "best_so_far": -0.0064347474835813046}
+{"call": 19625, "smiles": "Cc1ccc(OCc2noc(-c3ccc(F)cc3F)n2)cc1", "score": -0.9541513919830322, "best_so_far": -0.0064347474835813046}
+{"call": 19626, "smiles": "Cc1nc(-c2ccc(NC(=O)c3cnc(C)s3)cc2)no1", "score": -0.9213929176330566, "best_so_far": -0.0064347474835813046}
+{"call": 19627, "smiles": "Cc1ccc(Cc2nc(-c3cccc(S(C)(=O)=O)c3)no2)cc1", "score": -1.220983624458313, "best_so_far": -0.0064347474835813046}
+{"call": 19628, "smiles": "C[C@H]1CCCN(C(=O)N[C@@H]2CC[NH+](CCC(C)(C)O)C2)C1", "score": -1.5207254886627197, "best_so_far": -0.0064347474835813046}
+{"call": 19629, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9390117526054382, "best_so_far": -0.0064347474835813046}
+{"call": 19630, "smiles": "Cc1cc(F)ccc1N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.0302740335464478, "best_so_far": -0.0064347474835813046}
+{"call": 19631, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1cccc(F)c1", "score": -1.2738717794418335, "best_so_far": -0.0064347474835813046}
+{"call": 19632, "smiles": "O=C(C1CCC1)N1CC[NH+](Cc2ccc(F)c(F)c2)CC1", "score": -0.9843748211860657, "best_so_far": -0.0064347474835813046}
+{"call": 19633, "smiles": "Oc1cc(CN2CC[NH+](Cc3ccccc3)CC2)ccc1F", "score": -1.3915592432022095, "best_so_far": -0.0064347474835813046}
+{"call": 19634, "smiles": "Cc1ccccc1C[NH+]1CC[C@H](Oc2ccc(F)c(F)c2)C1", "score": -1.103232502937317, "best_so_far": -0.0064347474835813046}
+{"call": 19635, "smiles": "Oc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.2916980981826782, "best_so_far": -0.0064347474835813046}
+{"call": 19636, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9387189149856567, "best_so_far": -0.0064347474835813046}
+{"call": 19637, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1930155754089355, "best_so_far": -0.0064347474835813046}
+{"call": 19638, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5224767327308655, "best_so_far": -0.0064347474835813046}
+{"call": 19639, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0939733982086182, "best_so_far": -0.0064347474835813046}
+{"call": 19640, "smiles": "Cn1cc(CC(=O)N[C@H]2CC[C@@H](c3ccccc3)C2)cn1", "score": -1.442955732345581, "best_so_far": -0.0064347474835813046}
+{"call": 19641, "smiles": "Cc1nc(OCc2ccccc2)cc(-c2ccc(N)cc2)n1", "score": -1.101691722869873, "best_so_far": -0.0064347474835813046}
+{"call": 19642, "smiles": "c1ccc(N2CCN(Cc3ccc(-c4cccs4)cc3)CC2)cc1", "score": -1.4141442775726318, "best_so_far": -0.0064347474835813046}
+{"call": 19643, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)s2)CC1", "score": -0.9720994830131531, "best_so_far": -0.0064347474835813046}
+{"call": 19644, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.42218586802482605, "best_so_far": -0.0064347474835813046}
+{"call": 19645, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c1", "score": -0.8052418828010559, "best_so_far": -0.0064347474835813046}
+{"call": 19646, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(I)cc2)CC1", "score": -1.0711863040924072, "best_so_far": -0.0064347474835813046}
+{"call": 19647, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.184614658355713, "best_so_far": -0.0064347474835813046}
+{"call": 19648, "smiles": "Cc1csc(NC(=O)c2ccc(-c3n[nH]c(C)n3)cc2)n1", "score": -0.7742770910263062, "best_so_far": -0.0064347474835813046}
+{"call": 19649, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)[nH]1", "score": -1.0966880321502686, "best_so_far": -0.0064347474835813046}
+{"call": 19650, "smiles": "Cc1noc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)n1", "score": -1.0899581909179688, "best_so_far": -0.0064347474835813046}
+{"call": 19651, "smiles": "Cc1csc(C(=O)Nc2ccc(-c3ncc(C)s3)cc2)n1", "score": -0.8681991100311279, "best_so_far": -0.0064347474835813046}
+{"call": 19652, "smiles": "Nc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.02242112159729, "best_so_far": -0.0064347474835813046}
+{"call": 19653, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -0.9978277087211609, "best_so_far": -0.0064347474835813046}
+{"call": 19654, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)nc1", "score": -1.1324653625488281, "best_so_far": -0.0064347474835813046}
+{"call": 19655, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.020323395729065, "best_so_far": -0.0064347474835813046}
+{"call": 19656, "smiles": "C[C@H]1CCCCCN1C(=O)N[C@@H]1CCO[C@H]1c1ccc(Br)cc1", "score": -1.052065372467041, "best_so_far": -0.0064347474835813046}
+{"call": 19657, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1088920831680298, "best_so_far": -0.0064347474835813046}
+{"call": 19658, "smiles": "Cc1ccc([C@H]2CCCN(C(=O)N[C@H]3C[C@H](O)C3)C2)cc1", "score": -1.2884591817855835, "best_so_far": -0.0064347474835813046}
+{"call": 19659, "smiles": "O=C(N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1)[C@H]1CCCCC[C@H]1O", "score": -1.077412486076355, "best_so_far": -0.0064347474835813046}
+{"call": 19660, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6634310483932495, "best_so_far": -0.0064347474835813046}
+{"call": 19661, "smiles": "Nc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9662641882896423, "best_so_far": -0.0064347474835813046}
+{"call": 19662, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9377887845039368, "best_so_far": -0.0064347474835813046}
+{"call": 19663, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46531736850738525, "best_so_far": -0.0064347474835813046}
+{"call": 19664, "smiles": "Cc1cc(F)ccc1-c1noc(COc2ccc(Br)cc2)n1", "score": -0.9660307765007019, "best_so_far": -0.0064347474835813046}
+{"call": 19665, "smiles": "CCc1nc(C[NH+]2CCC(O)(c3ccc(F)cc3)CC2)no1", "score": -1.2603099346160889, "best_so_far": -0.0064347474835813046}
+{"call": 19666, "smiles": "Cc1ccc(-c2nc(COc3ccc(C)cc3Cl)no2)cc1", "score": -0.9513657689094543, "best_so_far": -0.0064347474835813046}
+{"call": 19667, "smiles": "C[C@@H]1CCC[C@]2(CCC[NH+](Cc3nc(-c4ccc(F)cc4)no3)C2)C1", "score": -0.8540679216384888, "best_so_far": -0.0064347474835813046}
+{"call": 19668, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2421133518218994, "best_so_far": -0.0064347474835813046}
+{"call": 19669, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.9853528141975403, "best_so_far": -0.0064347474835813046}
+{"call": 19670, "smiles": "Cc1ccc(C(=O)N2CC[NH+]([C@H](C)c3ccccc3)CC2)cn1", "score": -1.0574634075164795, "best_so_far": -0.0064347474835813046}
+{"call": 19671, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CCc3ccccc3)CC2)cc1", "score": -1.4346741437911987, "best_so_far": -0.0064347474835813046}
+{"call": 19672, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)C1", "score": -1.0001633167266846, "best_so_far": -0.0064347474835813046}
+{"call": 19673, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.8160367012023926, "best_so_far": -0.0064347474835813046}
+{"call": 19674, "smiles": "C[NH+]1CCC(NC(=O)[C@@H]2CCCN(c3ccccc3Cl)C2)CC1", "score": -0.8992451429367065, "best_so_far": -0.0064347474835813046}
+{"call": 19675, "smiles": "Cc1ccccc1N1CCC[C@@H](NC(=O)N2CC[NH+](C)CC2)C1", "score": -1.082674264907837, "best_so_far": -0.0064347474835813046}
+{"call": 19676, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7650071382522583, "best_so_far": -0.0064347474835813046}
+{"call": 19677, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45804786682128906, "best_so_far": -0.0064347474835813046}
+{"call": 19678, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5887642502784729, "best_so_far": -0.0064347474835813046}
+{"call": 19679, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.9869177937507629, "best_so_far": -0.0064347474835813046}
+{"call": 19680, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45767679810523987, "best_so_far": -0.0064347474835813046}
+{"call": 19681, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5767727494239807, "best_so_far": -0.0064347474835813046}
+{"call": 19682, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.48324182629585266, "best_so_far": -0.0064347474835813046}
+{"call": 19683, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8944970369338989, "best_so_far": -0.0064347474835813046}
+{"call": 19684, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6090004444122314, "best_so_far": -0.0064347474835813046}
+{"call": 19685, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6944192051887512, "best_so_far": -0.0064347474835813046}
+{"call": 19686, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.32708433270454407, "best_so_far": -0.0064347474835813046}
+{"call": 19687, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4091077148914337, "best_so_far": -0.0064347474835813046}
+{"call": 19688, "smiles": "Cc1csc(NC(=O)c2ccc(-c3n[nH]c(C)n3)cc2)n1", "score": -0.775704562664032, "best_so_far": -0.0064347474835813046}
+{"call": 19689, "smiles": "Cc1csc(NC(=O)c2ccc(-c3nc(C)no3)cc2)n1", "score": -0.9199019074440002, "best_so_far": -0.0064347474835813046}
+{"call": 19690, "smiles": "Cc1csc(NC(=O)c2ccc(-c3nnc(C)o3)cc2)n1", "score": -0.961287260055542, "best_so_far": -0.0064347474835813046}
+{"call": 19691, "smiles": "Cc1csc(NC(=O)c2ccc(-c3nc(C)cs3)cc2)n1", "score": -0.9498523473739624, "best_so_far": -0.0064347474835813046}
+{"call": 19692, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(O)nc4c3)CC2)cc1", "score": -0.6376287341117859, "best_so_far": -0.0064347474835813046}
+{"call": 19693, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3966047763824463, "best_so_far": -0.0064347474835813046}
+{"call": 19694, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8864765763282776, "best_so_far": -0.0064347474835813046}
+{"call": 19695, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4138839840888977, "best_so_far": -0.0064347474835813046}
+{"call": 19696, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.8265165686607361, "best_so_far": -0.0064347474835813046}
+{"call": 19697, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]([NH+]3CCCCC3)C2)c(F)c1", "score": -0.9678779244422913, "best_so_far": -0.0064347474835813046}
+{"call": 19698, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.9633291959762573, "best_so_far": -0.0064347474835813046}
+{"call": 19699, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.9721566438674927, "best_so_far": -0.0064347474835813046}
+{"call": 19700, "smiles": "CN1CCC[C@]2(CCC[NH+](Cc3nc(-c4ccc(F)cc4)no3)C2)C1", "score": -0.8851642608642578, "best_so_far": -0.0064347474835813046}
+{"call": 19701, "smiles": "C[C@@H]1CCC[C@@]2(CCC[NH+](Cc3nc(-c4ccc(F)cc4)no3)C2)C1", "score": -0.8539791703224182, "best_so_far": -0.0064347474835813046}
+{"call": 19702, "smiles": "CS(=O)(=O)C1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1", "score": -1.1406888961791992, "best_so_far": -0.0064347474835813046}
+{"call": 19703, "smiles": "C[NH+]1CC[C@]2(CCCC[NH+](Cc3nc(-c4ccc(F)cc4)no3)C2)C1", "score": -0.9141055345535278, "best_so_far": -0.0064347474835813046}
+{"call": 19704, "smiles": "Cc1csc(C(=O)Nc2ccc(-c3nc(C)no3)cc2)n1", "score": -0.9506714940071106, "best_so_far": -0.0064347474835813046}
+{"call": 19705, "smiles": "Cc1csc(C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)n1", "score": -0.805644690990448, "best_so_far": -0.0064347474835813046}
+{"call": 19706, "smiles": "Cc1noc(C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)n1", "score": -0.8780936598777771, "best_so_far": -0.0064347474835813046}
+{"call": 19707, "smiles": "Cc1csc(C(=O)Nc2ccc(-c3noc(C)n3)cc2)n1", "score": -0.9738336801528931, "best_so_far": -0.0064347474835813046}
+{"call": 19708, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.901583194732666, "best_so_far": -0.0064347474835813046}
+{"call": 19709, "smiles": "O=C(Nc1cccc(Cl)c1)C(O)=NC1CCN(c2ccccc2)CC1", "score": -1.0184111595153809, "best_so_far": -0.0064347474835813046}
+{"call": 19710, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(Cl)c1", "score": -0.9354137182235718, "best_so_far": -0.0064347474835813046}
+{"call": 19711, "smiles": "C[NH+]1CCC(CNC(=O)c2cc3ccc(F)cc3[nH]2)CC1", "score": -1.1189688444137573, "best_so_far": -0.0064347474835813046}
+{"call": 19712, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1165525913238525, "best_so_far": -0.0064347474835813046}
+{"call": 19713, "smiles": "NS(=O)(=O)C1CCC(NC(=O)Cc2ccc(F)c(F)c2)CC1", "score": -0.9720888137817383, "best_so_far": -0.0064347474835813046}
+{"call": 19714, "smiles": "Fc1ccc(C[NH+]2CCC(Oc3ccc(I)cc3)CC2)cc1", "score": -1.2342708110809326, "best_so_far": -0.0064347474835813046}
+{"call": 19715, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0675277709960938, "best_so_far": -0.0064347474835813046}
+{"call": 19716, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8913604021072388, "best_so_far": -0.0064347474835813046}
+{"call": 19717, "smiles": "Cc1ccc(CNC(=O)C(=O)N2CCC(O)CC2)cc1", "score": -1.535773754119873, "best_so_far": -0.0064347474835813046}
+{"call": 19718, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(Br)cc2o1", "score": -1.1247243881225586, "best_so_far": -0.0064347474835813046}
+{"call": 19719, "smiles": "O=C(COc1ccc(F)cc1)N1CC[NH+](C2CCOCC2)CC1", "score": -1.3993843793869019, "best_so_far": -0.0064347474835813046}
+{"call": 19720, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F", "score": -0.8863775134086609, "best_so_far": -0.0064347474835813046}
+{"call": 19721, "smiles": "O=C(c1ccccc1)N1CCCC(C(O)=NCc2ccc(F)cc2)C1", "score": -1.0842400789260864, "best_so_far": -0.0064347474835813046}
+{"call": 19722, "smiles": "Fc1cc(COc2ccc(N3CCCCC3)cc2)ccc1Cl", "score": -1.0363587141036987, "best_so_far": -0.0064347474835813046}
+{"call": 19723, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cn2)cc1", "score": -1.2375786304473877, "best_so_far": -0.0064347474835813046}
+{"call": 19724, "smiles": "C[C@@H]1CC(C[NH2+][C@H]2CCO[C@H](c3ccccc3)C2)C[C@H](C)O1", "score": -1.506688117980957, "best_so_far": -0.0064347474835813046}
+{"call": 19725, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8077110052108765, "best_so_far": -0.0064347474835813046}
+{"call": 19726, "smiles": "CCc1nn(C)cc1C(=O)NCc1ccccc1", "score": -1.4977985620498657, "best_so_far": -0.0064347474835813046}
+{"call": 19727, "smiles": "O=C(N[C@@H]1CC12CCOCC2)N1CCN(c2ccccc2)CC1", "score": -1.4471648931503296, "best_so_far": -0.0064347474835813046}
+{"call": 19728, "smiles": "O=C(C[NH+]1CCC[C@@H](C(F)(F)F)C1)Nc1ccc(S)cc1", "score": -1.0899574756622314, "best_so_far": -0.0064347474835813046}
+{"call": 19729, "smiles": "C[NH+]1CCC[C@H](C(=O)NC2CC(c3cccc(Br)c3)C2)C1", "score": -1.026395320892334, "best_so_far": -0.0064347474835813046}
+{"call": 19730, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.0957441329956055, "best_so_far": -0.0064347474835813046}
+{"call": 19731, "smiles": "Cc1cc(Br)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.939868688583374, "best_so_far": -0.0064347474835813046}
+{"call": 19732, "smiles": "O=C(NC1CCN(c2ncccc2Br)CC1)c1ccc(O)cc1", "score": -0.8889922499656677, "best_so_far": -0.0064347474835813046}
+{"call": 19733, "smiles": "O=S(=O)(CCc1ccccc1)NCc1ccc(F)cc1", "score": -1.6084116697311401, "best_so_far": -0.0064347474835813046}
+{"call": 19734, "smiles": "CO[C@H]1CCCN(C(=O)NCc2ccc(Br)s2)C1", "score": -1.3118091821670532, "best_so_far": -0.0064347474835813046}
+{"call": 19735, "smiles": "Cc1nc(Cl)ccc1C(=O)NCCc1ccc(F)c(F)c1", "score": -0.7395966053009033, "best_so_far": -0.0064347474835813046}
+{"call": 19736, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1043366193771362, "best_so_far": -0.0064347474835813046}
+{"call": 19737, "smiles": "CCc1cc(C(=O)NCc2ccc(I)nc2)no1", "score": -1.2801202535629272, "best_so_far": -0.0064347474835813046}
+{"call": 19738, "smiles": "O=C(C[NH+]1CCCCC1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.5373533964157104, "best_so_far": -0.0064347474835813046}
+{"call": 19739, "smiles": "Cc1ccc(OCC(O)=NCC(O)Cc2ccc(F)cc2)cc1C", "score": -1.2062324285507202, "best_so_far": -0.0064347474835813046}
+{"call": 19740, "smiles": "Cc1ccc(-c2ccc(NC(=O)[C@@H]3CC[NH2+]C[C@H]3F)cc2)cc1", "score": -1.0223054885864258, "best_so_far": -0.0064347474835813046}
+{"call": 19741, "smiles": "O=CNCc1ccccc1", "score": -2.014539957046509, "best_so_far": -0.0064347474835813046}
+{"call": 19742, "smiles": "Cc1cccnc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0320523977279663, "best_so_far": -0.0064347474835813046}
+{"call": 19743, "smiles": "O=C(NCC(=O)N1CCCCC1)c1ccc(F)c(O)c1", "score": -1.2184455394744873, "best_so_far": -0.0064347474835813046}
+{"call": 19744, "smiles": "Nc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.834230899810791, "best_so_far": -0.0064347474835813046}
+{"call": 19745, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1(C)CC[NH+](C2CCCCC2)CC1", "score": -1.187880516052246, "best_so_far": -0.0064347474835813046}
+{"call": 19746, "smiles": "CC(=O)N1CCCC[C@H]1NC(=O)c1ccc(C)c(C)c1", "score": -1.2093651294708252, "best_so_far": -0.0064347474835813046}
+{"call": 19747, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCCCC1", "score": -1.042668104171753, "best_so_far": -0.0064347474835813046}
+{"call": 19748, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -0.9756416082382202, "best_so_far": -0.0064347474835813046}
+{"call": 19749, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7545418739318848, "best_so_far": -0.0064347474835813046}
+{"call": 19750, "smiles": "O=C(CCC1CCOCC1)Nc1ccc(-c2ccccc2)nc1", "score": -1.4929224252700806, "best_so_far": -0.0064347474835813046}
+{"call": 19751, "smiles": "Fc1cc(CNc2ccc(N3CCOCC3)cc2)ccc1Cl", "score": -1.1244165897369385, "best_so_far": -0.0064347474835813046}
+{"call": 19752, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.3045740127563477, "best_so_far": -0.0064347474835813046}
+{"call": 19753, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -0.8908665180206299, "best_so_far": -0.0064347474835813046}
+{"call": 19754, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2)C1", "score": -1.2089653015136719, "best_so_far": -0.0064347474835813046}
+{"call": 19755, "smiles": "C[C@H]1CCCCN(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)C1", "score": -1.421184778213501, "best_so_far": -0.0064347474835813046}
+{"call": 19756, "smiles": "COc1ccc(C(=O)NCc2cc(Br)cs2)cn1", "score": -1.478338360786438, "best_so_far": -0.0064347474835813046}
+{"call": 19757, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)n1", "score": -0.941379964351654, "best_so_far": -0.0064347474835813046}
+{"call": 19758, "smiles": "Cc1ccc(F)c(NC(=O)C2CCN(c3ccccc3)CC2)c1", "score": -1.0344151258468628, "best_so_far": -0.0064347474835813046}
+{"call": 19759, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.1443036794662476, "best_so_far": -0.0064347474835813046}
+{"call": 19760, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210131168365479, "best_so_far": -0.0064347474835813046}
+{"call": 19761, "smiles": "Cc1cc(C(=O)N[C@@H]2CC[C@H](c3ccc(Cl)cc3)C2)no1", "score": -1.052435278892517, "best_so_far": -0.0064347474835813046}
+{"call": 19762, "smiles": "O=C(c1cccc(O)c1)N1CCCN(Cc2ccccc2)CC1", "score": -1.4645774364471436, "best_so_far": -0.0064347474835813046}
+{"call": 19763, "smiles": "N#CC[C@@H]1CCCN(C(=O)c2ccccc2F)[C@@H]1c1ccccc1", "score": -0.8596102595329285, "best_so_far": -0.0064347474835813046}
+{"call": 19764, "smiles": "O=C(Nc1ccc(F)cc1I)c1ccc(N2CCOCC2)cc1", "score": -0.9771156907081604, "best_so_far": -0.0064347474835813046}
+{"call": 19765, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "score": -0.9416006207466125, "best_so_far": -0.0064347474835813046}
+{"call": 19766, "smiles": "O=C(CCN1CCOCC1)Nc1ccc(-c2ccc(Cl)cc2)s1", "score": -1.205700397491455, "best_so_far": -0.0064347474835813046}
+{"call": 19767, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2C)cc1", "score": -1.1673166751861572, "best_so_far": -0.0064347474835813046}
+{"call": 19768, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)C2)c(F)c1", "score": -1.0521577596664429, "best_so_far": -0.0064347474835813046}
+{"call": 19769, "smiles": "O=C(NCc1ccccc1)Nc1ccc(Cl)cc1", "score": -1.672196388244629, "best_so_far": -0.0064347474835813046}
+{"call": 19770, "smiles": "O=C(COc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.3000648021697998, "best_so_far": -0.0064347474835813046}
+{"call": 19771, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9362884163856506, "best_so_far": -0.0064347474835813046}
+{"call": 19772, "smiles": "Cc1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)c(F)c1", "score": -1.0127673149108887, "best_so_far": -0.0064347474835813046}
+{"call": 19773, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1O", "score": -0.9429522752761841, "best_so_far": -0.0064347474835813046}
+{"call": 19774, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1cc(F)ccc1Cl", "score": -0.8104190826416016, "best_so_far": -0.0064347474835813046}
+{"call": 19775, "smiles": "O=C(Nc1ccc(O)cc1O)c1ccc(C2CCCCC2)cc1", "score": -1.1462643146514893, "best_so_far": -0.0064347474835813046}
+{"call": 19776, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.9458289742469788, "best_so_far": -0.0064347474835813046}
+{"call": 19777, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)C1CCCCC1", "score": -1.040000319480896, "best_so_far": -0.0064347474835813046}
+{"call": 19778, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(O)ccc1F", "score": -1.0111271142959595, "best_so_far": -0.0064347474835813046}
+{"call": 19779, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.7411623001098633, "best_so_far": -0.0064347474835813046}
+{"call": 19780, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.874478816986084, "best_so_far": -0.0064347474835813046}
+{"call": 19781, "smiles": "[NH3+]c1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.1090806722640991, "best_so_far": -0.0064347474835813046}
+{"call": 19782, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC[C@@H](Cc2ccccc2)C1", "score": -1.0640639066696167, "best_so_far": -0.0064347474835813046}
+{"call": 19783, "smiles": "O=C(c1ccc(I)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.942698061466217, "best_so_far": -0.0064347474835813046}
+{"call": 19784, "smiles": "O=C(c1ccccc1Br)N1CCC(Nc2ccc(F)cc2)CC1", "score": -0.8813611268997192, "best_so_far": -0.0064347474835813046}
+{"call": 19785, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ncccc3Cl)C2)cc1", "score": -0.9547189474105835, "best_so_far": -0.0064347474835813046}
+{"call": 19786, "smiles": "C[C@@H]1CCCN(c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C)cc2)C1", "score": -1.0242114067077637, "best_so_far": -0.0064347474835813046}
+{"call": 19787, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9373843669891357, "best_so_far": -0.0064347474835813046}
+{"call": 19788, "smiles": "O=C(NC1CC[NH2+]CC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8501193523406982, "best_so_far": -0.0064347474835813046}
+{"call": 19789, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.2751983404159546, "best_so_far": -0.0064347474835813046}
+{"call": 19790, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1368584632873535, "best_so_far": -0.0064347474835813046}
+{"call": 19791, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9168300032615662, "best_so_far": -0.0064347474835813046}
+{"call": 19792, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2004177570343018, "best_so_far": -0.0064347474835813046}
+{"call": 19793, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.070001482963562, "best_so_far": -0.0064347474835813046}
+{"call": 19794, "smiles": "Nc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1555440425872803, "best_so_far": -0.0064347474835813046}
+{"call": 19795, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(C)n1", "score": -0.9368019104003906, "best_so_far": -0.0064347474835813046}
+{"call": 19796, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1036405563354492, "best_so_far": -0.0064347474835813046}
+{"call": 19797, "smiles": "Cc1cc(N)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.061129093170166, "best_so_far": -0.0064347474835813046}
+{"call": 19798, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125284671783447, "best_so_far": -0.0064347474835813046}
+{"call": 19799, "smiles": "O=C(N[C@H]1CC(=O)N(c2ccccc2)C1)c1cccc(Br)c1", "score": -1.1194803714752197, "best_so_far": -0.0064347474835813046}
+{"call": 19800, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)n1", "score": -0.9787082672119141, "best_so_far": -0.0064347474835813046}
+{"call": 19801, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(Br)c1", "score": -1.0074812173843384, "best_so_far": -0.0064347474835813046}
+{"call": 19802, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(N3CCOCC3)cc2)c1", "score": -1.1018551588058472, "best_so_far": -0.0064347474835813046}
+{"call": 19803, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)c(Br)c1", "score": -0.9198194742202759, "best_so_far": -0.0064347474835813046}
+{"call": 19804, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.7400593161582947, "best_so_far": -0.0064347474835813046}
+{"call": 19805, "smiles": "O=C(N[C@H]1CCO[C@@H](C2CCCCC2)C1)c1ccc(F)cc1F", "score": -0.9905974864959717, "best_so_far": -0.0064347474835813046}
+{"call": 19806, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCO[C@@H](C2CCCCC2)C1", "score": -0.9862487316131592, "best_so_far": -0.0064347474835813046}
+{"call": 19807, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(O)c1", "score": -1.1730870008468628, "best_so_far": -0.0064347474835813046}
+{"call": 19808, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1ccc(Br)cc1O", "score": -0.9016936421394348, "best_so_far": -0.0064347474835813046}
+{"call": 19809, "smiles": "Cc1ccc(O)c(C(=O)Nc2ccc(C3CCCCC3)cc2)c1", "score": -1.2482596635818481, "best_so_far": -0.0064347474835813046}
+{"call": 19810, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccc(C3CCCCC3)cc2)c1", "score": -1.023353099822998, "best_so_far": -0.0064347474835813046}
+{"call": 19811, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(C2CCCCC2)cc1", "score": -0.9028300046920776, "best_so_far": -0.0064347474835813046}
+{"call": 19812, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9144169688224792, "best_so_far": -0.0064347474835813046}
+{"call": 19813, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.853291928768158, "best_so_far": -0.0064347474835813046}
+{"call": 19814, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0376965999603271, "best_so_far": -0.0064347474835813046}
+{"call": 19815, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9259681701660156, "best_so_far": -0.0064347474835813046}
+{"call": 19816, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.1890171766281128, "best_so_far": -0.0064347474835813046}
+{"call": 19817, "smiles": "O=C(c1ccc(O)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -1.0693678855895996, "best_so_far": -0.0064347474835813046}
+{"call": 19818, "smiles": "O=C(c1ccc(Br)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.036409854888916, "best_so_far": -0.0064347474835813046}
+{"call": 19819, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(Cl)n1", "score": -0.8917775750160217, "best_so_far": -0.0064347474835813046}
+{"call": 19820, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9019805788993835, "best_so_far": -0.0064347474835813046}
+{"call": 19821, "smiles": "O=C(c1ccccc1F)N1CCC(Nc2ccc(F)cc2)CC1", "score": -0.9889430403709412, "best_so_far": -0.0064347474835813046}
+{"call": 19822, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1[O-]", "score": -1.055553913116455, "best_so_far": -0.0064347474835813046}
+{"call": 19823, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3I)CC2)cc1", "score": -0.910587728023529, "best_so_far": -0.0064347474835813046}
+{"call": 19824, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9873855710029602, "best_so_far": -0.0064347474835813046}
+{"call": 19825, "smiles": "C[C@H]1CCC[C@@H](NC(=O)C2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.9939019083976746, "best_so_far": -0.0064347474835813046}
+{"call": 19826, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0299532413482666, "best_so_far": -0.0064347474835813046}
+{"call": 19827, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ncccc3F)CC2)cc1", "score": -0.9967150688171387, "best_so_far": -0.0064347474835813046}
+{"call": 19828, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCOCC2)cc1", "score": -0.9545965790748596, "best_so_far": -0.0064347474835813046}
+{"call": 19829, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCOCC2)nc1", "score": -0.8682875037193298, "best_so_far": -0.0064347474835813046}
+{"call": 19830, "smiles": "O=C(Nc1ccc(F)cc1O)c1ccc(N2CCOCC2)cc1", "score": -1.1399190425872803, "best_so_far": -0.0064347474835813046}
+{"call": 19831, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(F)c1", "score": -1.0056805610656738, "best_so_far": -0.0064347474835813046}
+{"call": 19832, "smiles": "O=C(N[C@H]1CCC[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.9731330871582031, "best_so_far": -0.0064347474835813046}
+{"call": 19833, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.023632526397705, "best_so_far": -0.0064347474835813046}
+{"call": 19834, "smiles": "O=C(N[C@H]1CCC[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9457289576530457, "best_so_far": -0.0064347474835813046}
+{"call": 19835, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@@H](c3ccccc3)C2)c([NH3+])c1", "score": -1.2008001804351807, "best_so_far": -0.0064347474835813046}
+{"call": 19836, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)[C@@H](C)C2)cc1", "score": -1.4637980461120605, "best_so_far": -0.0064347474835813046}
+{"call": 19837, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1299992799758911, "best_so_far": -0.0064347474835813046}
+{"call": 19838, "smiles": "Cc1cc(CNC(=O)c2ccc3ncsc3c2)ccc1F", "score": -0.8661433458328247, "best_so_far": -0.0064347474835813046}
+{"call": 19839, "smiles": "Cc1cc(C)cc(CNC(=O)Cc2ccc(Br)cc2C)c1", "score": -1.1169110536575317, "best_so_far": -0.0064347474835813046}
+{"call": 19840, "smiles": "CCCC(=O)N1CCN(C(=O)N[C@@H]2CCCCC2(C)C)CC1", "score": -1.176332712173462, "best_so_far": -0.0064347474835813046}
+{"call": 19841, "smiles": "O=C(CCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.5334628820419312, "best_so_far": -0.0064347474835813046}
+{"call": 19842, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.6977117657661438, "best_so_far": -0.0064347474835813046}
+{"call": 19843, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8953955769538879, "best_so_far": -0.0064347474835813046}
+{"call": 19844, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.1035544872283936, "best_so_far": -0.0064347474835813046}
+{"call": 19845, "smiles": "O=C(CS(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(Cl)cc1", "score": -1.387061595916748, "best_so_far": -0.0064347474835813046}
+{"call": 19846, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)[nH]n3)n2)cc1", "score": -1.188213586807251, "best_so_far": -0.0064347474835813046}
+{"call": 19847, "smiles": "O=C(Cc1ccn[nH]1)N[C@H]1CCC[C@H]1c1ccc(Br)cc1", "score": -1.2723934650421143, "best_so_far": -0.0064347474835813046}
+{"call": 19848, "smiles": "O=C(Nc1ccc(Cl)cc1O)N1CCN(c2ccccc2)CC1", "score": -1.141507625579834, "best_so_far": -0.0064347474835813046}
+{"call": 19849, "smiles": "Cc1cc(N)ccc1CC(=O)Nc1ccn(C2CCCCC2)n1", "score": -1.109341025352478, "best_so_far": -0.0064347474835813046}
+{"call": 19850, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.8939070105552673, "best_so_far": -0.0064347474835813046}
+{"call": 19851, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9381611347198486, "best_so_far": -0.0064347474835813046}
+{"call": 19852, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC[C@@H](c2ccccc2)C1", "score": -0.9797703623771667, "best_so_far": -0.0064347474835813046}
+{"call": 19853, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccncc1F", "score": -0.8825969099998474, "best_so_far": -0.0064347474835813046}
+{"call": 19854, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.1458524465560913, "best_so_far": -0.0064347474835813046}
+{"call": 19855, "smiles": "O=C(Nc1nc2ccccc2[nH]1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7957094311714172, "best_so_far": -0.0064347474835813046}
+{"call": 19856, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.1145119667053223, "best_so_far": -0.0064347474835813046}
+{"call": 19857, "smiles": "O=C1CCC(Cc2cccc(O)c2)N1Cc1ccccc1", "score": -1.523930311203003, "best_so_far": -0.0064347474835813046}
+{"call": 19858, "smiles": "c1ccc(-c2ccccc2C[NH+]2CCC(c3nn[n-]n3)CC2)cc1", "score": -1.0174793004989624, "best_so_far": -0.0064347474835813046}
+{"call": 19859, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)N1CC[C@H](c2ccccc2)C1", "score": -1.2460954189300537, "best_so_far": -0.0064347474835813046}
+{"call": 19860, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2874513864517212, "best_so_far": -0.0064347474835813046}
+{"call": 19861, "smiles": "CC(C)(C)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1", "score": -0.9618756771087646, "best_so_far": -0.0064347474835813046}
+{"call": 19862, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(S)cc3)cc2)cc1", "score": -1.2100101709365845, "best_so_far": -0.0064347474835813046}
+{"call": 19863, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.1543267965316772, "best_so_far": -0.0064347474835813046}
+{"call": 19864, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3285613059997559, "best_so_far": -0.0064347474835813046}
+{"call": 19865, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Br)cc2Br)cc1", "score": -0.7763246893882751, "best_so_far": -0.0064347474835813046}
+{"call": 19866, "smiles": "Cc1ccc(Br)c(NC2CCN(C(=O)c3ccccc3)CC2)n1", "score": -0.8120085597038269, "best_so_far": -0.0064347474835813046}
+{"call": 19867, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2100645303726196, "best_so_far": -0.0064347474835813046}
+{"call": 19868, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.094842791557312, "best_so_far": -0.0064347474835813046}
+{"call": 19869, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)o1", "score": -0.8892497420310974, "best_so_far": -0.0064347474835813046}
+{"call": 19870, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0405158996582031, "best_so_far": -0.0064347474835813046}
+{"call": 19871, "smiles": "O=C(NCc1ccc(I)cc1)c1ccc2nc(O)[nH]c2c1", "score": -0.9330910444259644, "best_so_far": -0.0064347474835813046}
+{"call": 19872, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(Br)cc2Br)cc1", "score": -0.7050198316574097, "best_so_far": -0.0064347474835813046}
+{"call": 19873, "smiles": "CCCCc1ccc(CNC(=O)[C@H]2CCC[NH2+]C2)cc1", "score": -1.5905214548110962, "best_so_far": -0.0064347474835813046}
+{"call": 19874, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC(C(C)(C)C)CC1", "score": -0.8235596418380737, "best_so_far": -0.0064347474835813046}
+{"call": 19875, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2ccco2)CC1", "score": -1.4228005409240723, "best_so_far": -0.0064347474835813046}
+{"call": 19876, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0763109922409058, "best_so_far": -0.0064347474835813046}
+{"call": 19877, "smiles": "Fc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1I", "score": -1.1106081008911133, "best_so_far": -0.0064347474835813046}
+{"call": 19878, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(I)cc3)CC2)cc1", "score": -1.1343185901641846, "best_so_far": -0.0064347474835813046}
+{"call": 19879, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.18568754196167, "best_so_far": -0.0064347474835813046}
+{"call": 19880, "smiles": "CC[NH+]1CCC(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)CC1", "score": -1.214081048965454, "best_so_far": -0.0064347474835813046}
+{"call": 19881, "smiles": "O=C(NC1CCN(c2ncccc2F)CC1)c1cccc(Cl)c1", "score": -0.8978015780448914, "best_so_far": -0.0064347474835813046}
+{"call": 19882, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(Oc2ccccc2)CC1", "score": -1.1286134719848633, "best_so_far": -0.0064347474835813046}
+{"call": 19883, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCOCC3)CC2)c(F)c1", "score": -1.0584008693695068, "best_so_far": -0.0064347474835813046}
+{"call": 19884, "smiles": "CC(C)(O)CC(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.5887203216552734, "best_so_far": -0.0064347474835813046}
+{"call": 19885, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.213624358177185, "best_so_far": -0.0064347474835813046}
+{"call": 19886, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1253886222839355, "best_so_far": -0.0064347474835813046}
+{"call": 19887, "smiles": "CC(C)(C)C(=O)NC1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2577837705612183, "best_so_far": -0.0064347474835813046}
+{"call": 19888, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)n1", "score": -1.0157508850097656, "best_so_far": -0.0064347474835813046}
+{"call": 19889, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.2770938873291016, "best_so_far": -0.0064347474835813046}
+{"call": 19890, "smiles": "Cc1cc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)n[nH]1", "score": -0.9331278800964355, "best_so_far": -0.0064347474835813046}
+{"call": 19891, "smiles": "O=C(Nc1ccc(N2CCCCC2=O)cc1)c1ccccc1", "score": -1.5049934387207031, "best_so_far": -0.0064347474835813046}
+{"call": 19892, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.7598167061805725, "best_so_far": -0.0064347474835813046}
+{"call": 19893, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(-c2ccccc2Cl)cc1", "score": -0.9743800163269043, "best_so_far": -0.0064347474835813046}
+{"call": 19894, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9319611191749573, "best_so_far": -0.0064347474835813046}
+{"call": 19895, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1O)c1ccc(F)cc1", "score": -1.1222796440124512, "best_so_far": -0.0064347474835813046}
+{"call": 19896, "smiles": "O=C(c1ccccc1)N1CCN(Cc2cc(F)ccc2Cl)CC1", "score": -0.9446605443954468, "best_so_far": -0.0064347474835813046}
+{"call": 19897, "smiles": "CC(=O)N1CCN(C(=O)[C@@H]2CCN(c3ccccc3)C2)CC1", "score": -1.1720529794692993, "best_so_far": -0.0064347474835813046}
+{"call": 19898, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.1745063066482544, "best_so_far": -0.0064347474835813046}
+{"call": 19899, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9076510071754456, "best_so_far": -0.0064347474835813046}
+{"call": 19900, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2cc(F)ccc2Br)cc1", "score": -0.7814497947692871, "best_so_far": -0.0064347474835813046}
+{"call": 19901, "smiles": "CC(C)(C)[C@H]1COCCN1C(=O)Nc1ccc(F)cc1F", "score": -0.9544815421104431, "best_so_far": -0.0064347474835813046}
+{"call": 19902, "smiles": "CC(C)(C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1", "score": -0.9274716377258301, "best_so_far": -0.0064347474835813046}
+{"call": 19903, "smiles": "CC(C)(C)[C@H]1OCCC[C@@H]1NC(=O)c1ccc(F)cc1F", "score": -0.9675596952438354, "best_so_far": -0.0064347474835813046}
+{"call": 19904, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)s1", "score": -1.2266206741333008, "best_so_far": -0.0064347474835813046}
+{"call": 19905, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.1442831754684448, "best_so_far": -0.0064347474835813046}
+{"call": 19906, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.236280083656311, "best_so_far": -0.0064347474835813046}
+{"call": 19907, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)no1", "score": -1.2662030458450317, "best_so_far": -0.0064347474835813046}
+{"call": 19908, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Br)cc2I)cc1", "score": -0.694579005241394, "best_so_far": -0.0064347474835813046}
+{"call": 19909, "smiles": "CC(C)(C)[C@@H]1C[C@H](NC(=O)c2cc(O)ccc2F)CCO1", "score": -1.1246050596237183, "best_so_far": -0.0064347474835813046}
+{"call": 19910, "smiles": "CC(C)(C)[C@H]1C[C@@H](NC(=O)c2ccc(Br)cc2O)CCO1", "score": -1.0312037467956543, "best_so_far": -0.0064347474835813046}
+{"call": 19911, "smiles": "CC(C)(C)[C@@H]1C[C@@H](NC(=O)c2ccc(Br)cc2O)CCO1", "score": -1.0449252128601074, "best_so_far": -0.0064347474835813046}
+{"call": 19912, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1CCCC[C@H]1O", "score": -1.1129556894302368, "best_so_far": -0.0064347474835813046}
+{"call": 19913, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "score": -0.7929369807243347, "best_so_far": -0.0064347474835813046}
+{"call": 19914, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)nc1", "score": -1.157341718673706, "best_so_far": -0.0064347474835813046}
+{"call": 19915, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0840802192687988, "best_so_far": -0.0064347474835813046}
+{"call": 19916, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N1CCC(Oc2cccc(F)c2)CC1", "score": -1.0937782526016235, "best_so_far": -0.0064347474835813046}
+{"call": 19917, "smiles": "O=C(c1ccccc1F)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -0.9152694344520569, "best_so_far": -0.0064347474835813046}
+{"call": 19918, "smiles": "CC(C)(CC(=O)[O-])C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.2128773927688599, "best_so_far": -0.0064347474835813046}
+{"call": 19919, "smiles": "Cc1ccccc1NC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9600592851638794, "best_so_far": -0.0064347474835813046}
+{"call": 19920, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@H]1CCC[NH2+]C1", "score": -0.9032464623451233, "best_so_far": -0.0064347474835813046}
+{"call": 19921, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0399811267852783, "best_so_far": -0.0064347474835813046}
+{"call": 19922, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(O)cc1Cl", "score": -1.0788133144378662, "best_so_far": -0.0064347474835813046}
+{"call": 19923, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(I)c1", "score": -0.8997754454612732, "best_so_far": -0.0064347474835813046}
+{"call": 19924, "smiles": "Cc1cc(NC(=O)[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.148998498916626, "best_so_far": -0.0064347474835813046}
+{"call": 19925, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885409235954285, "best_so_far": -0.0064347474835813046}
+{"call": 19926, "smiles": "Nc1ccc(C(=O)NC2(c3ccc(F)cc3)CCC2)cc1", "score": -1.2511754035949707, "best_so_far": -0.0064347474835813046}
+{"call": 19927, "smiles": "Nc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.177453637123108, "best_so_far": -0.0064347474835813046}
+{"call": 19928, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "score": -1.0209141969680786, "best_so_far": -0.0064347474835813046}
+{"call": 19929, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2s1", "score": -0.977632999420166, "best_so_far": -0.0064347474835813046}
+{"call": 19930, "smiles": "O=C(NCc1ccc2c(c1)CCCO2)c1ccc(Br)cc1", "score": -1.1287721395492554, "best_so_far": -0.0064347474835813046}
+{"call": 19931, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(O)cc1", "score": -1.4255753755569458, "best_so_far": -0.0064347474835813046}
+{"call": 19932, "smiles": "Cc1ccc(C(=O)NC2CCC(C(C)(C)C)CC2)c(O)c1", "score": -1.0582239627838135, "best_so_far": -0.0064347474835813046}
+{"call": 19933, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(C(C)(C)C)cc1", "score": -1.2421784400939941, "best_so_far": -0.0064347474835813046}
+{"call": 19934, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(C(C)(C)C)cc1", "score": -0.9516701698303223, "best_so_far": -0.0064347474835813046}
+{"call": 19935, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(C(C)(C)C)cc1", "score": -1.2791615724563599, "best_so_far": -0.0064347474835813046}
+{"call": 19936, "smiles": "CC(C)(C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1", "score": -0.9245638251304626, "best_so_far": -0.0064347474835813046}
+{"call": 19937, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1", "score": -1.1004887819290161, "best_so_far": -0.0064347474835813046}
+{"call": 19938, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(C(C)(C)C)cc1", "score": -0.9317792057991028, "best_so_far": -0.0064347474835813046}
+{"call": 19939, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(O)cc2O)cc1", "score": -1.1938916444778442, "best_so_far": -0.0064347474835813046}
+{"call": 19940, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9453417062759399, "best_so_far": -0.0064347474835813046}
+{"call": 19941, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)c1ccc(-c2ccc(Cl)cc2)nn1", "score": -0.6734232306480408, "best_so_far": -0.0064347474835813046}
+{"call": 19942, "smiles": "Nc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cn1", "score": -1.0286332368850708, "best_so_far": -0.0064347474835813046}
+{"call": 19943, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "score": -0.7296134233474731, "best_so_far": -0.0064347474835813046}
+{"call": 19944, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(O)cc2)CC1", "score": -1.136291742324829, "best_so_far": -0.0064347474835813046}
+{"call": 19945, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(Cl)cc1)c1ccccc1Cl", "score": -1.0076937675476074, "best_so_far": -0.0064347474835813046}
+{"call": 19946, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Br)cc2)CC1", "score": -0.9543363451957703, "best_so_far": -0.0064347474835813046}
+{"call": 19947, "smiles": "Cc1cnccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9498977661132812, "best_so_far": -0.0064347474835813046}
+{"call": 19948, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Br", "score": -0.6990187168121338, "best_so_far": -0.0064347474835813046}
+{"call": 19949, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "score": -0.8187679648399353, "best_so_far": -0.0064347474835813046}
+{"call": 19950, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(O)cc1F", "score": -0.9732995629310608, "best_so_far": -0.0064347474835813046}
+{"call": 19951, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1F", "score": -0.9456794261932373, "best_so_far": -0.0064347474835813046}
+{"call": 19952, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@@H]1CCC[NH2+]C1", "score": -0.8384934663772583, "best_so_far": -0.0064347474835813046}
+{"call": 19953, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@H]1CCCOC1", "score": -0.9550249576568604, "best_so_far": -0.0064347474835813046}
+{"call": 19954, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@@H]1CCCOC1", "score": -0.9527296423912048, "best_so_far": -0.0064347474835813046}
+{"call": 19955, "smiles": "Cc1ccc(N2CCC(NC(=O)[C@H]3CCCOC3)CC2)c(F)c1", "score": -1.0278395414352417, "best_so_far": -0.0064347474835813046}
+{"call": 19956, "smiles": "Nc1cccnc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -0.9956629276275635, "best_so_far": -0.0064347474835813046}
+{"call": 19957, "smiles": "Cc1ccccc1OC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.145200490951538, "best_so_far": -0.0064347474835813046}
+{"call": 19958, "smiles": "Cc1cccnc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -0.9319744110107422, "best_so_far": -0.0064347474835813046}
+{"call": 19959, "smiles": "O=C(c1ncccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "score": -0.9803849458694458, "best_so_far": -0.0064347474835813046}
+{"call": 19960, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)c(O)c1", "score": -1.1643558740615845, "best_so_far": -0.0064347474835813046}
+{"call": 19961, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(F)cc2Cl)cc1", "score": -0.8080462217330933, "best_so_far": -0.0064347474835813046}
+{"call": 19962, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2I)cc1", "score": -0.7117948532104492, "best_so_far": -0.0064347474835813046}
+{"call": 19963, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)nc2Cl)cc1", "score": -0.6354479789733887, "best_so_far": -0.0064347474835813046}
+{"call": 19964, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.303558349609375, "best_so_far": -0.0064347474835813046}
+{"call": 19965, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2[nH]1", "score": -1.0641857385635376, "best_so_far": -0.0064347474835813046}
+{"call": 19966, "smiles": "O=C(NCc1ccc2ccccc2c1)c1ccc2ncsc2c1", "score": -0.925208330154419, "best_so_far": -0.0064347474835813046}
+{"call": 19967, "smiles": "O=C(c1cc2ccccc2o1)N1CC[NH+](Cc2ccco2)CC1", "score": -1.3125927448272705, "best_so_far": -0.0064347474835813046}
+{"call": 19968, "smiles": "CC(C)(O)CC(=O)Nc1ccc(OC2CCCCC2)cc1", "score": -1.5987492799758911, "best_so_far": -0.0064347474835813046}
+{"call": 19969, "smiles": "Cc1cc(C(=O)NCC(=O)N2CCC[C@H](C)C2)c(C)s1", "score": -1.052769422531128, "best_so_far": -0.0064347474835813046}
+{"call": 19970, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.39250120520591736, "best_so_far": -0.0064347474835813046}
+{"call": 19971, "smiles": "O=C(COc1ccccc1)OCc1ccccc1", "score": -1.7576861381530762, "best_so_far": -0.0064347474835813046}
+{"call": 19972, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)n[nH]1", "score": -1.0213193893432617, "best_so_far": -0.0064347474835813046}
+{"call": 19973, "smiles": "CC1(C)CN(C(=O)c2cccc(Cl)c2)CC[C@@H]1c1ccc(Cl)cc1", "score": -0.599570095539093, "best_so_far": -0.0064347474835813046}
+{"call": 19974, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617063403129578, "best_so_far": -0.0064347474835813046}
+{"call": 19975, "smiles": "CC1(O)CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1", "score": -1.4722377061843872, "best_so_far": -0.0064347474835813046}
+{"call": 19976, "smiles": "CS(=O)(=O)CCNC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.5427451133728027, "best_so_far": -0.0064347474835813046}
+{"call": 19977, "smiles": "O=C1CCC[C@@H](C(=O)Nc2ccccc2N2CCCCC2)N1", "score": -1.2413300275802612, "best_so_far": -0.0064347474835813046}
+{"call": 19978, "smiles": "C[C@H]1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCCO1", "score": -1.4781550168991089, "best_so_far": -0.0064347474835813046}
+{"call": 19979, "smiles": "Cc1ccc(CNC(=O)N2CCC[C@H]2CO)cc1", "score": -1.6057626008987427, "best_so_far": -0.0064347474835813046}
+{"call": 19980, "smiles": "c1ccc(Cc2nc(-c3ccc(N4CCCCC4)cc3)no2)cc1", "score": -1.2048431634902954, "best_so_far": -0.0064347474835813046}
+{"call": 19981, "smiles": "CC(C)C1CCN(C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1", "score": -0.9457115530967712, "best_so_far": -0.0064347474835813046}
+{"call": 19982, "smiles": "CC(C)CNC(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1", "score": -0.879922091960907, "best_so_far": -0.0064347474835813046}
+{"call": 19983, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.9564858675003052, "best_so_far": -0.0064347474835813046}
+{"call": 19984, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.5052345991134644, "best_so_far": -0.0064347474835813046}
+{"call": 19985, "smiles": "CC1CN(c2ccc(CNC(C)(C)C)cc2)CC(C)O1", "score": -1.411767840385437, "best_so_far": -0.0064347474835813046}
+{"call": 19986, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3F)C2)cn1", "score": -1.0373690128326416, "best_so_far": -0.0064347474835813046}
+{"call": 19987, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.1643403768539429, "best_so_far": -0.0064347474835813046}
+{"call": 19988, "smiles": "CCC(CC)C(=O)N1CCC[C@@H](NC(=O)C2CCOCC2)C1", "score": -1.3011542558670044, "best_so_far": -0.0064347474835813046}
+{"call": 19989, "smiles": "Nc1ccc(CCCC(=O)NCc2ccc(O)cc2)cc1", "score": -1.5505261421203613, "best_so_far": -0.0064347474835813046}
+{"call": 19990, "smiles": "CC(C)(C)CC(=O)NCC1CCOCC1", "score": -1.7836161851882935, "best_so_far": -0.0064347474835813046}
+{"call": 19991, "smiles": "Cc1cccc(C(=O)N2CCN(C(C)c3ccccc3)CC2)c1", "score": -1.1567151546478271, "best_so_far": -0.0064347474835813046}
+{"call": 19992, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -1.0390887260437012, "best_so_far": -0.0064347474835813046}
+{"call": 19993, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.1685261726379395, "best_so_far": -0.0064347474835813046}
+{"call": 19994, "smiles": "O=C([C@H]1CC12CC[NH2+]CC2)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.40727961063385, "best_so_far": -0.0064347474835813046}
+{"call": 19995, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9307621717453003, "best_so_far": -0.0064347474835813046}
+{"call": 19996, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1385880708694458, "best_so_far": -0.0064347474835813046}
+{"call": 19997, "smiles": "O=C(C1CCCc2ccccc21)N1CCN(Cc2cccc(O)c2)CC1", "score": -0.8529996275901794, "best_so_far": -0.0064347474835813046}
+{"call": 19998, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4645784795284271, "best_so_far": -0.0064347474835813046}
+{"call": 19999, "smiles": "CCN1CCN(C(=O)[C@@H]2CCCN(c3cccc(F)c3)C2)CC1", "score": -1.0437970161437988, "best_so_far": -0.0064347474835813046}
+{"call": 20000, "smiles": "Cc1cc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)no1", "score": -1.1327911615371704, "best_so_far": -0.0064347474835813046}
+{"call": 20001, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0012800693511963, "best_so_far": -0.0064347474835813046}
+{"call": 20002, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.1797820329666138, "best_so_far": -0.0064347474835813046}
+{"call": 20003, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1cccc(O)c1", "score": -1.4240295886993408, "best_so_far": -0.0064347474835813046}
+{"call": 20004, "smiles": "CC(C)(C)NC(=O)C1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.6809709072113037, "best_so_far": -0.0064347474835813046}
+{"call": 20005, "smiles": "O=C(NCc1cccc(F)c1)c1cc2ccc(Cl)cc2o1", "score": -1.0408304929733276, "best_so_far": -0.0064347474835813046}
+{"call": 20006, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cn3)ccc2[nH]1", "score": -0.7464404702186584, "best_so_far": -0.0064347474835813046}
+{"call": 20007, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)CCCN2", "score": -1.1281801462173462, "best_so_far": -0.0064347474835813046}
+{"call": 20008, "smiles": "O=C(NC[C@H]1COc2ccccc2C1)c1cc2ccccc2[nH]1", "score": -1.1197304725646973, "best_so_far": -0.0064347474835813046}
+{"call": 20009, "smiles": "O=C(NCCC[NH+]1Cc2ccccc2C1)c1ccc(F)cc1Br", "score": -0.8801855444908142, "best_so_far": -0.0064347474835813046}
+{"call": 20010, "smiles": "O=C(Nc1nnc(-c2cc3ccccc3o2)s1)c1ccccc1", "score": -0.9474697113037109, "best_so_far": -0.0064347474835813046}
+{"call": 20011, "smiles": "O=C(NC[C@H]1COc2ccccc2C1)c1cc2ccccc2s1", "score": -1.009493350982666, "best_so_far": -0.0064347474835813046}
+{"call": 20012, "smiles": "CCC[NH+]1CC[C@H](CNC(=O)C2CCOCC2)C1", "score": -1.6706652641296387, "best_so_far": -0.0064347474835813046}
+{"call": 20013, "smiles": "Cc1ccc(C(=O)N[C@H]2CC[NH2+]C[C@@H]2c2ccccc2)c(F)c1", "score": -0.9690371751785278, "best_so_far": -0.0064347474835813046}
+{"call": 20014, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354390382766724, "best_so_far": -0.0064347474835813046}
+{"call": 20015, "smiles": "Cc1ccc(N2CCC(C(=O)NC3CCCCCC3)CC2)cc1", "score": -1.2307826280593872, "best_so_far": -0.0064347474835813046}
+{"call": 20016, "smiles": "CC1(O)CN(C(=O)N[C@H]2CCCO[C@H]2C2CCCCC2)C1", "score": -1.5334017276763916, "best_so_far": -0.0064347474835813046}
+{"call": 20017, "smiles": "CC(C)N1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.0415711402893066, "best_so_far": -0.0064347474835813046}
+{"call": 20018, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1ccc(Cl)cc1F", "score": -0.814708411693573, "best_so_far": -0.0064347474835813046}
+{"call": 20019, "smiles": "Nc1ccc(F)cc1NC(=O)c1ccc(C2CCCCC2)cc1", "score": -0.9526530504226685, "best_so_far": -0.0064347474835813046}
+{"call": 20020, "smiles": "Cc1cccc(CN2CCN(C(=O)c3ccccc3C)CC2)c1", "score": -1.157314419746399, "best_so_far": -0.0064347474835813046}
+{"call": 20021, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1", "score": -0.9605075120925903, "best_so_far": -0.0064347474835813046}
+{"call": 20022, "smiles": "C[C@@H]1COCCN1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.1578500270843506, "best_so_far": -0.0064347474835813046}
+{"call": 20023, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(C)sc3c2)c1", "score": -0.9331193566322327, "best_so_far": -0.0064347474835813046}
+{"call": 20024, "smiles": "CC(C)([NH3+])C(=O)N[C@@H]1CCC[NH+](Cc2cccc(Cl)c2)C1", "score": -1.1449168920516968, "best_so_far": -0.0064347474835813046}
+{"call": 20025, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1cccc(F)c1", "score": -1.102471113204956, "best_so_far": -0.0064347474835813046}
+{"call": 20026, "smiles": "C[C@H]1COCCN1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.166428804397583, "best_so_far": -0.0064347474835813046}
+{"call": 20027, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.9714581966400146, "best_so_far": -0.0064347474835813046}
+{"call": 20028, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.138985514640808, "best_so_far": -0.0064347474835813046}
+{"call": 20029, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1", "score": -0.9936900734901428, "best_so_far": -0.0064347474835813046}
+{"call": 20030, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.0440106391906738, "best_so_far": -0.0064347474835813046}
+{"call": 20031, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.122090220451355, "best_so_far": -0.0064347474835813046}
+{"call": 20032, "smiles": "CC(C)(C)NC(=O)N1CCCN(C(=O)C(C)(C)Cl)CC1", "score": -1.1254738569259644, "best_so_far": -0.0064347474835813046}
+{"call": 20033, "smiles": "CC(C)(C)NC(=O)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.7832052111625671, "best_so_far": -0.0064347474835813046}
+{"call": 20034, "smiles": "CC(C)C(O)CN1CCN(C(=O)NC(C)(C)C)CC1", "score": -1.3893930912017822, "best_so_far": -0.0064347474835813046}
+{"call": 20035, "smiles": "CC(C)(C)NC(=O)N1CCCN(C(=O)C(C)(C)[NH3+])CC1", "score": -1.1837208271026611, "best_so_far": -0.0064347474835813046}
+{"call": 20036, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)CCCO2", "score": -1.3103152513504028, "best_so_far": -0.0064347474835813046}
+{"call": 20037, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2o1", "score": -1.0135899782180786, "best_so_far": -0.0064347474835813046}
+{"call": 20038, "smiles": "O=C(NCc1cccc(Br)c1)N1CCOC2(CCCC2)C1", "score": -1.470798134803772, "best_so_far": -0.0064347474835813046}
+{"call": 20039, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(C)cc3[nH]2)cc1", "score": -1.1870920658111572, "best_so_far": -0.0064347474835813046}
+{"call": 20040, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8248029947280884, "best_so_far": -0.0064347474835813046}
+{"call": 20041, "smiles": "O=C(N[C@@H]1CCN(c2cccc(F)c2)C1=O)C1CCCCC1", "score": -1.1004718542099, "best_so_far": -0.0064347474835813046}
+{"call": 20042, "smiles": "CN1CC[C@H](NC(=O)c2ccc(C3CCCCC3)cc2)C1=O", "score": -1.2343641519546509, "best_so_far": -0.0064347474835813046}
+{"call": 20043, "smiles": "CN1CC[C@H](NC(=O)c2ccc(C3CCCCC3)cc2)C1=O", "score": -1.1138540506362915, "best_so_far": -0.0064347474835813046}
+{"call": 20044, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.0782204866409302, "best_so_far": -0.0064347474835813046}
+{"call": 20045, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2cccc(O)c2)CC1", "score": -1.1555863618850708, "best_so_far": -0.0064347474835813046}
+{"call": 20046, "smiles": "O=C(N1CCC[NH2+]CC1)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.362376093864441, "best_so_far": -0.0064347474835813046}
+{"call": 20047, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.8636308908462524, "best_so_far": -0.0064347474835813046}
+{"call": 20048, "smiles": "O=C(NC[C@H]1Cc2ccccc2O1)c1ccc([O-])c(Cl)c1", "score": -1.0856691598892212, "best_so_far": -0.0064347474835813046}
+{"call": 20049, "smiles": "Cc1ccc(C(=O)NCCC[NH+]2Cc3ccccc3C2)c(O)c1", "score": -1.169112205505371, "best_so_far": -0.0064347474835813046}
+{"call": 20050, "smiles": "O=C(NC[C@H]1Cc2ccccc2O1)c1ccc(Cl)c(O)c1", "score": -1.1191085577011108, "best_so_far": -0.0064347474835813046}
+{"call": 20051, "smiles": "Nc1cc(C(=O)NC[C@H]2Cc3ccccc3O2)ccc1F", "score": -1.105195164680481, "best_so_far": -0.0064347474835813046}
+{"call": 20052, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.0211681127548218, "best_so_far": -0.0064347474835813046}
+{"call": 20053, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.0680984258651733, "best_so_far": -0.0064347474835813046}
+{"call": 20054, "smiles": "Cc1cccc(CC2CCN(C(=O)[C@H]3CCC[NH2+]CC3)CC2)c1", "score": -1.2826557159423828, "best_so_far": -0.0064347474835813046}
+{"call": 20055, "smiles": "Cc1cccc(C[NH+]2CCN(C(=O)[C@@H]3CCCC[C@H]3O)CC2)c1", "score": -1.2034801244735718, "best_so_far": -0.0064347474835813046}
+{"call": 20056, "smiles": "O=C(Nc1nc(-c2ccccc2)ns1)c1cc2ccccc2o1", "score": -0.9456454515457153, "best_so_far": -0.0064347474835813046}
+{"call": 20057, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2s1", "score": -1.050058364868164, "best_so_far": -0.0064347474835813046}
+{"call": 20058, "smiles": "CC1(NC(=O)c2cc3ccccc3o2)CC[NH+](CCF)C1", "score": -1.3820499181747437, "best_so_far": -0.0064347474835813046}
+{"call": 20059, "smiles": "O=C(Nc1nnnn1-c1ccccc1)c1cc2ccccc2o1", "score": -1.104007363319397, "best_so_far": -0.0064347474835813046}
+{"call": 20060, "smiles": "CC(C)(C)NC(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.7781732082366943, "best_so_far": -0.0064347474835813046}
+{"call": 20061, "smiles": "CC(C)(C)NC(=O)N1CCN(c2ccc(Cl)cc2F)CC1", "score": -0.7924321293830872, "best_so_far": -0.0064347474835813046}
+{"call": 20062, "smiles": "CC(C)(C)NC(=O)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8547123670578003, "best_so_far": -0.0064347474835813046}
+{"call": 20063, "smiles": "CC(C)(C)NC(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.7115154266357422, "best_so_far": -0.0064347474835813046}
+{"call": 20064, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2F)CC1", "score": -0.8000422716140747, "best_so_far": -0.0064347474835813046}
+{"call": 20065, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7410070896148682, "best_so_far": -0.0064347474835813046}
+{"call": 20066, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9019659757614136, "best_so_far": -0.0064347474835813046}
+{"call": 20067, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.1657044887542725, "best_so_far": -0.0064347474835813046}
+{"call": 20068, "smiles": "Cc1cccc(C(=O)N2CC[NH+](Cc3ccccc3O)CC2)c1", "score": -1.2159539461135864, "best_so_far": -0.0064347474835813046}
+{"call": 20069, "smiles": "Cc1cccc(C[NH+]2CCN(C(=O)c3ccccc3N)CC2)c1", "score": -1.1308467388153076, "best_so_far": -0.0064347474835813046}
+{"call": 20070, "smiles": "Cc1cccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c1", "score": -1.0624613761901855, "best_so_far": -0.0064347474835813046}
+{"call": 20071, "smiles": "O=C(c1cccc(F)c1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9399449229240417, "best_so_far": -0.0064347474835813046}
+{"call": 20072, "smiles": "O=C(Nc1cnn(-c2ccccc2)n1)c1cc2ccccc2o1", "score": -1.1173598766326904, "best_so_far": -0.0064347474835813046}
+{"call": 20073, "smiles": "O=C(Nc1nc(-c2ccccc2)ns1)c1cc2ccccc2o1", "score": -0.9445708394050598, "best_so_far": -0.0064347474835813046}
+{"call": 20074, "smiles": "O=C(Nc1noc(-c2ccccc2)n1)c1cc2ccccc2o1", "score": -1.1412938833236694, "best_so_far": -0.0064347474835813046}
+{"call": 20075, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1cc2ccccc2o1", "score": -1.3914281129837036, "best_so_far": -0.0064347474835813046}
+{"call": 20076, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(CN)cc3)CC2)nn1", "score": -0.8522472381591797, "best_so_far": -0.0064347474835813046}
+{"call": 20077, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C[NH3+])cc3)CC2)nc1", "score": -1.0014320611953735, "best_so_far": -0.0064347474835813046}
+{"call": 20078, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.0719492435455322, "best_so_far": -0.0064347474835813046}
+{"call": 20079, "smiles": "[NH3+]Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1", "score": -0.8622840642929077, "best_so_far": -0.0064347474835813046}
+{"call": 20080, "smiles": "Cc1ccc(CNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1", "score": -1.0375910997390747, "best_so_far": -0.0064347474835813046}
+{"call": 20081, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Br)cc3s2)cn1", "score": -0.8015218377113342, "best_so_far": -0.0064347474835813046}
+{"call": 20082, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Cl)cc3o2)cn1", "score": -1.1113107204437256, "best_so_far": -0.0064347474835813046}
+{"call": 20083, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(F)cc2s1", "score": -1.0401217937469482, "best_so_far": -0.0064347474835813046}
+{"call": 20084, "smiles": "O=C(c1ncccc1Cl)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.8572801351547241, "best_so_far": -0.0064347474835813046}
+{"call": 20085, "smiles": "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.0141716003417969, "best_so_far": -0.0064347474835813046}
+{"call": 20086, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.0316247940063477, "best_so_far": -0.0064347474835813046}
+{"call": 20087, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.030062198638916, "best_so_far": -0.0064347474835813046}
+{"call": 20088, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1905670166015625, "best_so_far": -0.0064347474835813046}
+{"call": 20089, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.0605984926223755, "best_so_far": -0.0064347474835813046}
+{"call": 20090, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccoc2)CC1", "score": -1.1803903579711914, "best_so_far": -0.0064347474835813046}
+{"call": 20091, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.0316572189331055, "best_so_far": -0.0064347474835813046}
+{"call": 20092, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9650641083717346, "best_so_far": -0.0064347474835813046}
+{"call": 20093, "smiles": "C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)C1CCOCC1", "score": -1.35596764087677, "best_so_far": -0.0064347474835813046}
+{"call": 20094, "smiles": "Nc1ccc(CC(=O)N2CCc3nc(-c4ccccc4)ncc3C2)cc1", "score": -0.6319839358329773, "best_so_far": -0.0064347474835813046}
+{"call": 20095, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3888190984725952, "best_so_far": -0.0064347474835813046}
+{"call": 20096, "smiles": "CC(=O)Nc1cccc(C(=O)N2CCOC(C)(C)C2)c1", "score": -1.5618793964385986, "best_so_far": -0.0064347474835813046}
+{"call": 20097, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(Cl)cc3)nc2)cc1", "score": -1.1185743808746338, "best_so_far": -0.0064347474835813046}
+{"call": 20098, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.9380561113357544, "best_so_far": -0.0064347474835813046}
+{"call": 20099, "smiles": "CC(C)CCCNC(=O)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8780301809310913, "best_so_far": -0.0064347474835813046}
+{"call": 20100, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.1116966009140015, "best_so_far": -0.0064347474835813046}
+{"call": 20101, "smiles": "CC(=O)N1CCC(NC(=O)Cc2ccc(C)cc2)CC1", "score": -1.5739871263504028, "best_so_far": -0.0064347474835813046}
+{"call": 20102, "smiles": "Cc1ccc(NC(=O)CCNc2ccc(Br)c(Cl)c2)cc1", "score": -1.163525938987732, "best_so_far": -0.0064347474835813046}
+{"call": 20103, "smiles": "O=C(Nc1cccc2[nH]ccc12)N1CCC[C@H]([NH+]2CCCC2)C1", "score": -1.070062279701233, "best_so_far": -0.0064347474835813046}
+{"call": 20104, "smiles": "O=C(NCc1ccccc1O)N[C@H]1CC12CCC2", "score": -1.6187045574188232, "best_so_far": -0.0064347474835813046}
+{"call": 20105, "smiles": "O=C(NC[C@@H](O)Cc1cccc(F)c1)c1ccc(Cl)cc1", "score": -1.3004523515701294, "best_so_far": -0.0064347474835813046}
+{"call": 20106, "smiles": "Cc1cc(N[C@H]2CCC[NH+](Cc3ccccc3)C2)nc(C)n1", "score": -1.0845574140548706, "best_so_far": -0.0064347474835813046}
+{"call": 20107, "smiles": "Cc1ccccc1-c1ccc(C(=O)Nc2ccc(Br)cc2)cc1", "score": -1.00733482837677, "best_so_far": -0.0064347474835813046}
+{"call": 20108, "smiles": "CC(C)(O)C(=O)N[C@H]1CCC[NH+](Cc2ccc(Br)cc2)C1", "score": -1.3868249654769897, "best_so_far": -0.0064347474835813046}
+{"call": 20109, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1017372608184814, "best_so_far": -0.0064347474835813046}
+{"call": 20110, "smiles": "CCOCCN1CCCC1", "score": -2.0072250366210938, "best_so_far": -0.0064347474835813046}
+{"call": 20111, "smiles": "O=C(C1CCCCCC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.1656920909881592, "best_so_far": -0.0064347474835813046}
+{"call": 20112, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "score": -1.1514081954956055, "best_so_far": -0.0064347474835813046}
+{"call": 20113, "smiles": "O=C(c1cccc(Br)c1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9172856211662292, "best_so_far": -0.0064347474835813046}
+{"call": 20114, "smiles": "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.456644058227539, "best_so_far": -0.0064347474835813046}
+{"call": 20115, "smiles": "CCN1CC[NH+](C2CCN(C(=O)c3cccc(I)c3)CC2)CC1", "score": -0.8667594790458679, "best_so_far": -0.0064347474835813046}
+{"call": 20116, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1607412099838257, "best_so_far": -0.0064347474835813046}
+{"call": 20117, "smiles": "O=C(c1ccc(F)cc1)N1CCOC2(CCN(c3ccccc3)CC2)C1", "score": -1.1526092290878296, "best_so_far": -0.0064347474835813046}
+{"call": 20118, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9758610129356384, "best_so_far": -0.0064347474835813046}
+{"call": 20119, "smiles": "O=C(Cc1ccc(O)cc1)NC[C@@H](O)c1ccc(Br)cc1", "score": -1.4114563465118408, "best_so_far": -0.0064347474835813046}
+{"call": 20120, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2272900342941284, "best_so_far": -0.0064347474835813046}
+{"call": 20121, "smiles": "Cc1ccc(C(=O)NCc2ccc3nc(C)sc3c2)cn1", "score": -0.8246045112609863, "best_so_far": -0.0064347474835813046}
+{"call": 20122, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.1662925481796265, "best_so_far": -0.0064347474835813046}
+{"call": 20123, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "score": -1.183560848236084, "best_so_far": -0.0064347474835813046}
+{"call": 20124, "smiles": "O=C(Cc1ccc(F)cc1)N1CC[C@]2(CCN2c2ccccc2)C1", "score": -1.1457345485687256, "best_so_far": -0.0064347474835813046}
+{"call": 20125, "smiles": "CC1(C)CN(C(=O)C(=O)NCc2ccccc2)CCS1", "score": -1.4352318048477173, "best_so_far": -0.0064347474835813046}
+{"call": 20126, "smiles": "C[NH+]1CCN(CC(C)(C)C(=O)NCc2ccccc2)CC1", "score": -1.5515140295028687, "best_so_far": -0.0064347474835813046}
+{"call": 20127, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.1557824611663818, "best_so_far": -0.0064347474835813046}
+{"call": 20128, "smiles": "Cc1nc2ccc(C(=O)NCC3CC[NH+](C)CC3)cc2s1", "score": -0.8794431090354919, "best_so_far": -0.0064347474835813046}
+{"call": 20129, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2s1", "score": -0.7962409257888794, "best_so_far": -0.0064347474835813046}
+{"call": 20130, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2nc(O)[nH]c2c1", "score": -1.1706560850143433, "best_so_far": -0.0064347474835813046}
+{"call": 20131, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9437015056610107, "best_so_far": -0.0064347474835813046}
+{"call": 20132, "smiles": "CCC1CC[NH+](C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1", "score": -0.9787393808364868, "best_so_far": -0.0064347474835813046}
+{"call": 20133, "smiles": "CCC1CCN(C(=O)[C@@H]2C[NH2+]CCN2c2ccc(Cl)cc2)CC1", "score": -0.829212486743927, "best_so_far": -0.0064347474835813046}
+{"call": 20134, "smiles": "CC[NH+]1CCN(C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1", "score": -0.9015610218048096, "best_so_far": -0.0064347474835813046}
+{"call": 20135, "smiles": "CCOCC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1", "score": -1.5261203050613403, "best_so_far": -0.0064347474835813046}
+{"call": 20136, "smiles": "O=CN1CCN(c2ccccc2)CC1", "score": -1.8044732809066772, "best_so_far": -0.0064347474835813046}
+{"call": 20137, "smiles": "C[NH+]1CCC(NC(=O)N2CCOC[C@@H]2CC(C)(C)C)CC1", "score": -1.3960882425308228, "best_so_far": -0.0064347474835813046}
+{"call": 20138, "smiles": "O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1", "score": -1.529742956161499, "best_so_far": -0.0064347474835813046}
+{"call": 20139, "smiles": "CCc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)cc1", "score": -1.215767741203308, "best_so_far": -0.0064347474835813046}
+{"call": 20140, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6258105635643005, "best_so_far": -0.0064347474835813046}
+{"call": 20141, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.1214419603347778, "best_so_far": -0.0064347474835813046}
+{"call": 20142, "smiles": "COc1cccc(CNC(=O)c2csc(Br)n2)c1", "score": -1.311629056930542, "best_so_far": -0.0064347474835813046}
+{"call": 20143, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cc1", "score": -1.2989013195037842, "best_so_far": -0.0064347474835813046}
+{"call": 20144, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2028363943099976, "best_so_far": -0.0064347474835813046}
+{"call": 20145, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.1848434209823608, "best_so_far": -0.0064347474835813046}
+{"call": 20146, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1O", "score": -1.067948579788208, "best_so_far": -0.0064347474835813046}
+{"call": 20147, "smiles": "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(O)cc1", "score": -0.9143122434616089, "best_so_far": -0.0064347474835813046}
+{"call": 20148, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0435967445373535, "best_so_far": -0.0064347474835813046}
+{"call": 20149, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125287055969238, "best_so_far": -0.0064347474835813046}
+{"call": 20150, "smiles": "O=C(Nc1ccc(-c2ccc(O)cc2)cc1)[C@H]1CCCC[C@H]1O", "score": -1.2093111276626587, "best_so_far": -0.0064347474835813046}
+{"call": 20151, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(F)c1", "score": -1.1054788827896118, "best_so_far": -0.0064347474835813046}
+{"call": 20152, "smiles": "CC(=O)Nc1ccc(C(=O)N2CCOC(C)(C)C2)cc1", "score": -1.5618869066238403, "best_so_far": -0.0064347474835813046}
+{"call": 20153, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8930587768554688, "best_so_far": -0.0064347474835813046}
+{"call": 20154, "smiles": "CC(=O)Nc1ccc(C(=O)N2CC(C)CC(C)C2)cc1", "score": -1.2295722961425781, "best_so_far": -0.0064347474835813046}
+{"call": 20155, "smiles": "O=C(c1ccccc1Br)N1CCC(Oc2ccc(Br)cc2)CC1", "score": -0.9079853296279907, "best_so_far": -0.0064347474835813046}
+{"call": 20156, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.2689337730407715, "best_so_far": -0.0064347474835813046}
+{"call": 20157, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4n3)CC2)cc1", "score": -0.598345160484314, "best_so_far": -0.0064347474835813046}
+{"call": 20158, "smiles": "CC(C)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.0223060846328735, "best_so_far": -0.0064347474835813046}
+{"call": 20159, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5540953874588013, "best_so_far": -0.0064347474835813046}
+{"call": 20160, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2[nH]1", "score": -0.9675527215003967, "best_so_far": -0.0064347474835813046}
+{"call": 20161, "smiles": "O=C(NCc1ccc(O)cc1)N1CCOC2(CCCC2)C1", "score": -1.5825190544128418, "best_so_far": -0.0064347474835813046}
+{"call": 20162, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(C)sc3c2)c1", "score": -0.927803099155426, "best_so_far": -0.0064347474835813046}
+{"call": 20163, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)OCCO2", "score": -1.216349482536316, "best_so_far": -0.0064347474835813046}
+{"call": 20164, "smiles": "CCc1ccccc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9461687803268433, "best_so_far": -0.0064347474835813046}
+{"call": 20165, "smiles": "CC[NH+]1CCN(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1", "score": -0.8567885756492615, "best_so_far": -0.0064347474835813046}
+{"call": 20166, "smiles": "CCc1ncccc1C(=O)N1CCC(c2ccc(C)cc2)CC1", "score": -1.021340250968933, "best_so_far": -0.0064347474835813046}
+{"call": 20167, "smiles": "CC[NH+]1CCN(C(=O)N2CCC(c3ccc(C)cc3)CC2)CC1", "score": -1.0730867385864258, "best_so_far": -0.0064347474835813046}
+{"call": 20168, "smiles": "C[NH+]1CCC(CNC(=O)c2cc3cc(Cl)ccc3o2)CC1", "score": -1.041469693183899, "best_so_far": -0.0064347474835813046}
+{"call": 20169, "smiles": "Cc1nc2c(C(=O)NCC3CC[NH+](C)CC3)cccc2[nH]1", "score": -0.943257212638855, "best_so_far": -0.0064347474835813046}
+{"call": 20170, "smiles": "Cc1ccc2cc(C(=O)NCC3CC[NH+](C)CC3)oc2c1", "score": -1.20806086063385, "best_so_far": -0.0064347474835813046}
+{"call": 20171, "smiles": "C[NH+]1CCC(CNC(=O)c2ccc3c(c2)OCCO3)CC1", "score": -1.3532321453094482, "best_so_far": -0.0064347474835813046}
+{"call": 20172, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.9293306469917297, "best_so_far": -0.0064347474835813046}
+{"call": 20173, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0693341493606567, "best_so_far": -0.0064347474835813046}
+{"call": 20174, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.017037272453308, "best_so_far": -0.0064347474835813046}
+{"call": 20175, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.8572516441345215, "best_so_far": -0.0064347474835813046}
+{"call": 20176, "smiles": "CC[NH+]1CCN(C2CCN(C(=O)c3ccc(O)cc3)CC2)CC1", "score": -1.1225216388702393, "best_so_far": -0.0064347474835813046}
+{"call": 20177, "smiles": "CC[NH+]1CCN(C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1", "score": -0.8366382122039795, "best_so_far": -0.0064347474835813046}
+{"call": 20178, "smiles": "CC[NH+]1CCC(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9126313328742981, "best_so_far": -0.0064347474835813046}
+{"call": 20179, "smiles": "CCC1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.032950758934021, "best_so_far": -0.0064347474835813046}
+{"call": 20180, "smiles": "O=C(Nc1ccccc1)N1CCC(c2ccc(F)cc2F)CC1", "score": -0.9862235188484192, "best_so_far": -0.0064347474835813046}
+{"call": 20181, "smiles": "Cc1cc(O)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.1323038339614868, "best_so_far": -0.0064347474835813046}
+{"call": 20182, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cn2)CC1", "score": -0.8547313809394836, "best_so_far": -0.0064347474835813046}
+{"call": 20183, "smiles": "Cc1ccc(C(=O)N2CCC(Nc3ncccc3Cl)CC2)cc1", "score": -0.8350313305854797, "best_so_far": -0.0064347474835813046}
+{"call": 20184, "smiles": "O=C([O-])C[NH+]1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -1.3649065494537354, "best_so_far": -0.0064347474835813046}
+{"call": 20185, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(F)cc1", "score": -1.250541090965271, "best_so_far": -0.0064347474835813046}
+{"call": 20186, "smiles": "C[C@@H](NC(=O)c1ccc(O)cc1)[C@H](O)c1ccc(F)cc1", "score": -1.3693283796310425, "best_so_far": -0.0064347474835813046}
+{"call": 20187, "smiles": "C[C@@H]1C[NH+](CCNC(=O)c2ccc(F)cc2F)C[C@H](C)O1", "score": -1.0863025188446045, "best_so_far": -0.0064347474835813046}
+{"call": 20188, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(Cl)nc4c3)CC2)cc1", "score": -0.3822346329689026, "best_so_far": -0.0064347474835813046}
+{"call": 20189, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36111968755722046, "best_so_far": -0.0064347474835813046}
+{"call": 20190, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.690645694732666, "best_so_far": -0.0064347474835813046}
+{"call": 20191, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.531659722328186, "best_so_far": -0.0064347474835813046}
+{"call": 20192, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3504071831703186, "best_so_far": -0.0064347474835813046}
+{"call": 20193, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6488012075424194, "best_so_far": -0.0064347474835813046}
+{"call": 20194, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4449938237667084, "best_so_far": -0.0064347474835813046}
+{"call": 20195, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44743677973747253, "best_so_far": -0.0064347474835813046}
+{"call": 20196, "smiles": "Nc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cc1", "score": -0.9816966652870178, "best_so_far": -0.0064347474835813046}
+{"call": 20197, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9597954750061035, "best_so_far": -0.0064347474835813046}
+{"call": 20198, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "score": -1.0731561183929443, "best_so_far": -0.0064347474835813046}
+{"call": 20199, "smiles": "Cc1cccnc1N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -0.8679297566413879, "best_so_far": -0.0064347474835813046}
+{"call": 20200, "smiles": "CCN1CC[NH+](C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1", "score": -0.941006600856781, "best_so_far": -0.0064347474835813046}
+{"call": 20201, "smiles": "CCC1CCN(C(=O)C2CCN(c3ccc([O-])cc3)CC2)CC1", "score": -1.0273135900497437, "best_so_far": -0.0064347474835813046}
+{"call": 20202, "smiles": "CCN1CC[NH+](C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1", "score": -0.9241081476211548, "best_so_far": -0.0064347474835813046}
+{"call": 20203, "smiles": "CCN1CC[NH+](C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1", "score": -0.9208317995071411, "best_so_far": -0.0064347474835813046}
+{"call": 20204, "smiles": "O=C(Nc1ccccc1Br)C1CCN(c2ccc(F)cn2)CC1", "score": -0.7579725384712219, "best_so_far": -0.0064347474835813046}
+{"call": 20205, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Br)cc2)CC1", "score": -0.9425785541534424, "best_so_far": -0.0064347474835813046}
+{"call": 20206, "smiles": "O=C(NC1CCN(c2ccc(O)cc2)CC1)c1ccccc1O", "score": -1.1731044054031372, "best_so_far": -0.0064347474835813046}
+{"call": 20207, "smiles": "O=C(NC1CCN(c2ccc(F)cn2)CC1)c1ccccc1F", "score": -0.8756234049797058, "best_so_far": -0.0064347474835813046}
+{"call": 20208, "smiles": "CC[NH+]1CCN(C(=O)C2CCN(c3ccc(C)cc3)CC2)CC1", "score": -1.0696022510528564, "best_so_far": -0.0064347474835813046}
+{"call": 20209, "smiles": "CC[NH+]1CCN(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1", "score": -0.9164215922355652, "best_so_far": -0.0064347474835813046}
+{"call": 20210, "smiles": "CC[NH+]1CCN(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1", "score": -0.992994487285614, "best_so_far": -0.0064347474835813046}
+{"call": 20211, "smiles": "CC[NH+]1CCN(C2CCN(C(=O)c3ccc(O)cc3)CC2)CC1", "score": -1.138572335243225, "best_so_far": -0.0064347474835813046}
+{"call": 20212, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9919418096542358, "best_so_far": -0.0064347474835813046}
+{"call": 20213, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8991538882255554, "best_so_far": -0.0064347474835813046}
+{"call": 20214, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -0.989179253578186, "best_so_far": -0.0064347474835813046}
+{"call": 20215, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0621328353881836, "best_so_far": -0.0064347474835813046}
+{"call": 20216, "smiles": "CCc1cccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)c1", "score": -1.1177386045455933, "best_so_far": -0.0064347474835813046}
+{"call": 20217, "smiles": "CCc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0497533082962036, "best_so_far": -0.0064347474835813046}
+{"call": 20218, "smiles": "CCc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0536625385284424, "best_so_far": -0.0064347474835813046}
+{"call": 20219, "smiles": "CC[NH+]1CCC(C(=O)N2CCC(c3ccc(F)cc3)CC2)CC1", "score": -1.0355737209320068, "best_so_far": -0.0064347474835813046}
+{"call": 20220, "smiles": "CN(C)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1", "score": -1.2303773164749146, "best_so_far": -0.0064347474835813046}
+{"call": 20221, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "score": -1.442146897315979, "best_so_far": -0.0064347474835813046}
+{"call": 20222, "smiles": "O=C(Nc1cccc(N2CCCC2)c1)c1ccc2ncsc2c1", "score": -0.9892973303794861, "best_so_far": -0.0064347474835813046}
+{"call": 20223, "smiles": "O=C(CCc1ccccc1)N1CCC(Cc2ccccc2)CC1", "score": -1.51728093624115, "best_so_far": -0.0064347474835813046}
+{"call": 20224, "smiles": "CC[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.1428495645523071, "best_so_far": -0.0064347474835813046}
+{"call": 20225, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -1.036717176437378, "best_so_far": -0.0064347474835813046}
+{"call": 20226, "smiles": "Cc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cc1N", "score": -1.1349267959594727, "best_so_far": -0.0064347474835813046}
+{"call": 20227, "smiles": "O=C(C(O)=Nc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1", "score": -1.1422442197799683, "best_so_far": -0.0064347474835813046}
+{"call": 20228, "smiles": "O=C(Cc1ccc(O)cc1)N[C@H]1C[C@H](c2ccccc2)C1", "score": -1.5292373895645142, "best_so_far": -0.0064347474835813046}
+{"call": 20229, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9730281829833984, "best_so_far": -0.0064347474835813046}
+{"call": 20230, "smiles": "c1ccc(CN2CCC3(C2)CN(Cc2ccccc2)C3)cc1", "score": -1.584104061126709, "best_so_far": -0.0064347474835813046}
+{"call": 20231, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1075094938278198, "best_so_far": -0.0064347474835813046}
+{"call": 20232, "smiles": "O=C(NCc1cccc(Cl)c1)c1cc2cc(Br)ccc2[nH]1", "score": -0.8764631152153015, "best_so_far": -0.0064347474835813046}
+{"call": 20233, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.0384527444839478, "best_so_far": -0.0064347474835813046}
+{"call": 20234, "smiles": "O=C(NC1CCCCC1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O", "score": -0.9611371755599976, "best_so_far": -0.0064347474835813046}
+{"call": 20235, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1156491041183472, "best_so_far": -0.0064347474835813046}
+{"call": 20236, "smiles": "Cc1nc2cc(C(=O)NC[C@@H]3CCC[NH+](C)C3)ccc2o1", "score": -1.1061155796051025, "best_so_far": -0.0064347474835813046}
+{"call": 20237, "smiles": "O=C(NCc1cccc(F)c1)c1ccc2nc(O)oc2c1", "score": -1.1425918340682983, "best_so_far": -0.0064347474835813046}
+{"call": 20238, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0982632637023926, "best_so_far": -0.0064347474835813046}
+{"call": 20239, "smiles": "Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)c1ccccc1N", "score": -0.6883428692817688, "best_so_far": -0.0064347474835813046}
+{"call": 20240, "smiles": "C[C@@H](CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccccc1", "score": -1.108147382736206, "best_so_far": -0.0064347474835813046}
+{"call": 20241, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.4444732666015625, "best_so_far": -0.0064347474835813046}
+{"call": 20242, "smiles": "Nc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -0.9147000312805176, "best_so_far": -0.0064347474835813046}
+{"call": 20243, "smiles": "O=C(NC[C@@H]1CC2(CCOCC2)CO1)c1cccc(F)c1", "score": -1.5618305206298828, "best_so_far": -0.0064347474835813046}
+{"call": 20244, "smiles": "O=C(CCc1ccc(Oc2ccccc2)cc1)N1CCOCC1", "score": -1.5443882942199707, "best_so_far": -0.0064347474835813046}
+{"call": 20245, "smiles": "Cc1cc(C[NH+]2CCN(C(=O)c3ccc(C)o3)CC2)no1", "score": -1.3425830602645874, "best_so_far": -0.0064347474835813046}
+{"call": 20246, "smiles": "Nc1ccc(N2CCC([NH2+]Cc3ccc(Br)cc3)CC2)nc1", "score": -1.1154125928878784, "best_so_far": -0.0064347474835813046}
+{"call": 20247, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.514927625656128, "best_so_far": -0.0064347474835813046}
+{"call": 20248, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.1657297611236572, "best_so_far": -0.0064347474835813046}
+{"call": 20249, "smiles": "C[C@@H]1C[C@@H](NC(=O)c2ccc(Br)cc2)CCN1c1ccccc1", "score": -0.9559654593467712, "best_so_far": -0.0064347474835813046}
+{"call": 20250, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.35448771715164185, "best_so_far": -0.0064347474835813046}
+{"call": 20251, "smiles": "O=C(Nc1nc2ccccc2s1)C1CCN(c2nccs2)CC1", "score": -0.7291960120201111, "best_so_far": -0.0064347474835813046}
+{"call": 20252, "smiles": "Cc1ccc(F)c(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c1", "score": -0.9663234353065491, "best_so_far": -0.0064347474835813046}
+{"call": 20253, "smiles": "CS(=O)(=O)c1cnc(-c2ccc(C(=O)N3CCCCC3)cc2)nc1", "score": -0.9641721844673157, "best_so_far": -0.0064347474835813046}
+{"call": 20254, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1", "score": -1.208853006362915, "best_so_far": -0.0064347474835813046}
+{"call": 20255, "smiles": "CC(c1ccc(C(=O)N2CCOCC2)cc1)[S+]([O-])c1ccc(Cl)cc1", "score": -0.9675891995429993, "best_so_far": -0.0064347474835813046}
+{"call": 20256, "smiles": "COc1ccc(CNC(=O)c2ccc(Cl)s2)cc1", "score": -1.4482784271240234, "best_so_far": -0.0064347474835813046}
+{"call": 20257, "smiles": "Cc1ccc(F)c(-c2ccc(C(=O)Nc3nccn3C)cc2)c1", "score": -0.9348573088645935, "best_so_far": -0.0064347474835813046}
+{"call": 20258, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.023358941078186, "best_so_far": -0.0064347474835813046}
+{"call": 20259, "smiles": "COc1ccc(NC(=O)N2CCO[C@@H](C3CCOCC3)C2)cc1", "score": -1.489569067955017, "best_so_far": -0.0064347474835813046}
+{"call": 20260, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0129539966583252, "best_so_far": -0.0064347474835813046}
+{"call": 20261, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0559117794036865, "best_so_far": -0.0064347474835813046}
+{"call": 20262, "smiles": "Cc1ccccc1C(=O)N1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.172127366065979, "best_so_far": -0.0064347474835813046}
+{"call": 20263, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.1147305965423584, "best_so_far": -0.0064347474835813046}
+{"call": 20264, "smiles": "O=C(CC(F)(F)F)NCc1cccc(-c2ccccc2)c1", "score": -1.5371618270874023, "best_so_far": -0.0064347474835813046}
+{"call": 20265, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(O)c3)cc2[nH]1", "score": -1.0682148933410645, "best_so_far": -0.0064347474835813046}
+{"call": 20266, "smiles": "O=C(NCc1cccc(Cl)c1)c1cc2ccc(Cl)cc2o1", "score": -0.97935950756073, "best_so_far": -0.0064347474835813046}
+{"call": 20267, "smiles": "O=C(NCc1cccc(Br)c1)N1CCO[C@]2(CCSC2)C1", "score": -1.435031771659851, "best_so_far": -0.0064347474835813046}
+{"call": 20268, "smiles": "Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1309707164764404, "best_so_far": -0.0064347474835813046}
+{"call": 20269, "smiles": "C[NH+]1CCN(c2cccc(NC(=O)[C@@H]3CCCC[NH+]3C)c2)CC1", "score": -1.1087791919708252, "best_so_far": -0.0064347474835813046}
+{"call": 20270, "smiles": "O=C(Nc1ccnn1-c1ccccc1)N1CC2CCCCC2C1", "score": -1.0607073307037354, "best_so_far": -0.0064347474835813046}
+{"call": 20271, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9405523538589478, "best_so_far": -0.0064347474835813046}
+{"call": 20272, "smiles": "C[NH+]1CCC(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)CC1", "score": -1.1689438819885254, "best_so_far": -0.0064347474835813046}
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+{"call": 20274, "smiles": "C[C@@H]1CN(c2ccccn2)CCN1C(=O)Nc1cccc(Cl)c1", "score": -0.906862735748291, "best_so_far": -0.0064347474835813046}
+{"call": 20275, "smiles": "CC(C)(O)CC(=O)N[C@@H]1CCC[NH+](Cc2ccccc2)C1", "score": -1.5824867486953735, "best_so_far": -0.0064347474835813046}
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+{"call": 20277, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(Cl)cc1)c1ccccc1O", "score": -1.1877367496490479, "best_so_far": -0.0064347474835813046}
+{"call": 20278, "smiles": "O=C(c1ccc(Cl)cc1)N1CCO[C@@]2(CCCN(c3ccccc3)C2)C1", "score": -1.1000752449035645, "best_so_far": -0.0064347474835813046}
+{"call": 20279, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.053618311882019, "best_so_far": -0.0064347474835813046}
+{"call": 20280, "smiles": "O=C(N[C@@H]1CC=CCC1)N1CCN(c2cncc(Cl)c2)CC1", "score": -1.0872142314910889, "best_so_far": -0.0064347474835813046}
+{"call": 20281, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.023711085319519, "best_so_far": -0.0064347474835813046}
+{"call": 20282, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH2+][C@H](C)C2)cc1", "score": -1.0991580486297607, "best_so_far": -0.0064347474835813046}
+{"call": 20283, "smiles": "CC1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)cc1", "score": -1.017601490020752, "best_so_far": -0.0064347474835813046}
+{"call": 20284, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)[C@@H]1CC12CCOCC2", "score": -1.302146077156067, "best_so_far": -0.0064347474835813046}
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+{"call": 20297, "smiles": "Cn1cc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)cn1", "score": -0.9797428250312805, "best_so_far": -0.0064347474835813046}
+{"call": 20298, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9506121873855591, "best_so_far": -0.0064347474835813046}
+{"call": 20299, "smiles": "C[C@@H]1CCCN(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)C1", "score": -1.4210617542266846, "best_so_far": -0.0064347474835813046}
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+{"call": 20305, "smiles": "O=C(Nc1ccc(Br)cc1Cl)N1CCC([NH+]2CCOCC2)CC1", "score": -0.8058986067771912, "best_so_far": -0.0064347474835813046}
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+{"call": 20325, "smiles": "O=C(Nc1ncccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8339217305183411, "best_so_far": -0.0064347474835813046}
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+{"call": 20329, "smiles": "Cc1cccc(CNC(=O)c2ccc3[nH]c(C)nc3c2)c1", "score": -1.0245051383972168, "best_so_far": -0.0064347474835813046}
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+{"call": 20332, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(F)c3)cc2[nH]1", "score": -0.9495391249656677, "best_so_far": -0.0064347474835813046}
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+{"call": 20335, "smiles": "Cc1nc2cc(C(=O)NCc3cccc(O)c3)ccc2o1", "score": -1.1924552917480469, "best_so_far": -0.0064347474835813046}
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+{"call": 20338, "smiles": "Cn1nccc1C(=O)NC1CCN(c2cc(F)ccc2F)CC1", "score": -0.6788515448570251, "best_so_far": -0.0064347474835813046}
+{"call": 20339, "smiles": "Cc1nocc1NC(=O)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.715622067451477, "best_so_far": -0.0064347474835813046}
+{"call": 20340, "smiles": "O=C(Nc1ccc(O)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -1.0205867290496826, "best_so_far": -0.0064347474835813046}
+{"call": 20341, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCC([NH+]2CCOCC2)CC1", "score": -0.8170258402824402, "best_so_far": -0.0064347474835813046}
+{"call": 20342, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCOCC2)CC1", "score": -0.9099531769752502, "best_so_far": -0.0064347474835813046}
+{"call": 20343, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCOCC3)CC2)c(F)c1", "score": -1.0365879535675049, "best_so_far": -0.0064347474835813046}
+{"call": 20344, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccn3)CC2)c(F)c1", "score": -0.9257421493530273, "best_so_far": -0.0064347474835813046}
+{"call": 20345, "smiles": "Cc1cc(NC2CCN(C(=O)c3ccccn3)CC2)nc(C)n1", "score": -0.7732181549072266, "best_so_far": -0.0064347474835813046}
+{"call": 20346, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccn3)CC2)c(O)c1", "score": -1.046198844909668, "best_so_far": -0.0064347474835813046}
+{"call": 20347, "smiles": "Cc1cc(C(=O)NC2CCN(c3ccccn3)CC2)cc(C)n1", "score": -0.9048274755477905, "best_so_far": -0.0064347474835813046}
+{"call": 20348, "smiles": "Fc1ccc(CN2CCC(Oc3ccccc3)CC2)cc1Cl", "score": -1.2381465435028076, "best_so_far": -0.0064347474835813046}
+{"call": 20349, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.1373562812805176, "best_so_far": -0.0064347474835813046}
+{"call": 20350, "smiles": "Cc1cc(Br)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9363018274307251, "best_so_far": -0.0064347474835813046}
+{"call": 20351, "smiles": "COc1ccc(NC(=O)N2CCOC3(CCCCCC3)C2)cc1", "score": -1.5314583778381348, "best_so_far": -0.0064347474835813046}
+{"call": 20352, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2Cc2cccc(Br)c2)on1", "score": -1.1570844650268555, "best_so_far": -0.0064347474835813046}
+{"call": 20353, "smiles": "O=C(C[C@@H]1CCOc2ccccc21)Nc1nc(-c2ccc(O)cc2)ns1", "score": -0.7159598469734192, "best_so_far": -0.0064347474835813046}
+{"call": 20354, "smiles": "COc1cccc(CNC(=O)c2ccc(Br)o2)c1", "score": -1.5313763618469238, "best_so_far": -0.0064347474835813046}
+{"call": 20355, "smiles": "O=C(CC1CCOCC1)N[C@H]1CCCN(c2cccc(F)c2)C1", "score": -1.3078001737594604, "best_so_far": -0.0064347474835813046}
+{"call": 20356, "smiles": "CC1CC[NH+](C2CCN(C(=O)N[C@H]3CCCC[C@H]3C)CC2)CC1", "score": -1.0502469539642334, "best_so_far": -0.0064347474835813046}
+{"call": 20357, "smiles": "Cc1ccc([C@@H](C)NC(=O)Cc2cccc(Br)c2Cl)cc1", "score": -0.9031820893287659, "best_so_far": -0.0064347474835813046}
+{"call": 20358, "smiles": "Cc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.8985700607299805, "best_so_far": -0.0064347474835813046}
+{"call": 20359, "smiles": "Cc1cccc(Cl)c1C(=O)NCc1cc2ccccc2o1", "score": -1.0305298566818237, "best_so_far": -0.0064347474835813046}
+{"call": 20360, "smiles": "Cc1nnc(NC(=O)N2CC[C@@H](c3ccc(Cl)cc3)C2)s1", "score": -0.7217921018600464, "best_so_far": -0.0064347474835813046}
+{"call": 20361, "smiles": "CCC[C@H](O)C(=O)N1CCN(C(=O)Nc2ccccc2)CC1", "score": -1.5436227321624756, "best_so_far": -0.0064347474835813046}
+{"call": 20362, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)C1", "score": -0.996846079826355, "best_so_far": -0.0064347474835813046}
+{"call": 20363, "smiles": "Cc1ncc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)s1", "score": -0.9494506120681763, "best_so_far": -0.0064347474835813046}
+{"call": 20364, "smiles": "CC1CN(c2ccc(CNc3ccccc3)cc2)CC(C)O1", "score": -1.4885568618774414, "best_so_far": -0.0064347474835813046}
+{"call": 20365, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1953054666519165, "best_so_far": -0.0064347474835813046}
+{"call": 20366, "smiles": "CN(C(=O)c1ccc(F)cc1)[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.305616021156311, "best_so_far": -0.0064347474835813046}
+{"call": 20367, "smiles": "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.3510643243789673, "best_so_far": -0.0064347474835813046}
+{"call": 20368, "smiles": "O=C1Cc2cc(NC(=O)N3CCC4(CCCO4)CC3)ccc2N1", "score": -1.2382360696792603, "best_so_far": -0.0064347474835813046}
+{"call": 20369, "smiles": "O=C(Nc1ccc(Cl)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -0.8951585292816162, "best_so_far": -0.0064347474835813046}
+{"call": 20370, "smiles": "CC1CCN(C(=O)NCCC[NH+]2C[C@@H](C)O[C@H](C)C2)CC1", "score": -1.480529546737671, "best_so_far": -0.0064347474835813046}
+{"call": 20371, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1ccc(-n2cncn2)cc1", "score": -1.1291383504867554, "best_so_far": -0.0064347474835813046}
+{"call": 20372, "smiles": "Cn1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)cn1", "score": -1.2878950834274292, "best_so_far": -0.0064347474835813046}
+{"call": 20373, "smiles": "CC(C)(C(=O)Nc1ccccc1)C(O)=NCc1ccc(O)cc1", "score": -1.4612971544265747, "best_so_far": -0.0064347474835813046}
+{"call": 20374, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.029228687286377, "best_so_far": -0.0064347474835813046}
+{"call": 20375, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.3959118127822876, "best_so_far": -0.0064347474835813046}
+{"call": 20376, "smiles": "CC1CN(Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2784136533737183, "best_so_far": -0.0064347474835813046}
+{"call": 20377, "smiles": "O=C(Cc1ccc(Cl)cc1)NC[C@H](O)Cc1ccccc1", "score": -1.5330308675765991, "best_so_far": -0.0064347474835813046}
+{"call": 20378, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(C)cc3)CC2)cc1", "score": -1.4675347805023193, "best_so_far": -0.0064347474835813046}
+{"call": 20379, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2cccc(Cl)c2)n[nH]1", "score": -0.9047232866287231, "best_so_far": -0.0064347474835813046}
+{"call": 20380, "smiles": "Cc1cc(CCCC(=O)N2CC[C@]3(C2)C[NH+]3C2CCCCC2)no1", "score": -1.156495213508606, "best_so_far": -0.0064347474835813046}
+{"call": 20381, "smiles": "Cc1nc(C[C@H]2CCCN2C(=O)Cc2ccccc2)no1", "score": -1.4854316711425781, "best_so_far": -0.0064347474835813046}
+{"call": 20382, "smiles": "Cc1cc(CC(=O)NC[C@H](O)Cc2ccccc2Br)no1", "score": -1.371757984161377, "best_so_far": -0.0064347474835813046}
+{"call": 20383, "smiles": "Cc1nc(CC(=O)N2CCC(C[NH+]3CCCC3)CC2)cs1", "score": -1.131722331047058, "best_so_far": -0.0064347474835813046}
+{"call": 20384, "smiles": "Cc1nc(-c2ccc(NC(=O)Cc3ccco3)cc2)no1", "score": -1.4571261405944824, "best_so_far": -0.0064347474835813046}
+{"call": 20385, "smiles": "CC(C)CC(=O)Nc1ccc(CN2CC[NH+](C)CC2)cc1", "score": -1.5182907581329346, "best_so_far": -0.0064347474835813046}
+{"call": 20386, "smiles": "Cc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1370561122894287, "best_so_far": -0.0064347474835813046}
+{"call": 20387, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.2717682123184204, "best_so_far": -0.0064347474835813046}
+{"call": 20388, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.186581015586853, "best_so_far": -0.0064347474835813046}
+{"call": 20389, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1cc2ccccc2[nH]1", "score": -1.1777859926223755, "best_so_far": -0.0064347474835813046}
+{"call": 20390, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2457263469696045, "best_so_far": -0.0064347474835813046}
+{"call": 20391, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2003960609436035, "best_so_far": -0.0064347474835813046}
+{"call": 20392, "smiles": "C[C@@H](CC(=O)NCc1ccc(Br)c(Br)c1)c1ccccc1", "score": -1.0051900148391724, "best_so_far": -0.0064347474835813046}
+{"call": 20393, "smiles": "c1ccc([C@H]2CCC[C@@H](c3nc(CC4CCCCC4)no3)C2)cc1", "score": -1.098558783531189, "best_so_far": -0.0064347474835813046}
+{"call": 20394, "smiles": "Cc1cc(NCc2ccccc2-c2ccccc2)ccc1N", "score": -1.2082806825637817, "best_so_far": -0.0064347474835813046}
+{"call": 20395, "smiles": "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(F)cc1", "score": -1.081715703010559, "best_so_far": -0.0064347474835813046}
+{"call": 20396, "smiles": "O=C(Nc1cccc(N2CCOCC2)c1)N1CC12CCC2", "score": -1.5241751670837402, "best_so_far": -0.0064347474835813046}
+{"call": 20397, "smiles": "O=C(CCNc1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.5005747079849243, "best_so_far": -0.0064347474835813046}
+{"call": 20398, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC(c2ccccc2)CC1", "score": -0.877836287021637, "best_so_far": -0.0064347474835813046}
+{"call": 20399, "smiles": "CC(C)c1cccc(NC(=O)c2c(F)cc(N)cc2F)c1", "score": -0.6858607530593872, "best_so_far": -0.0064347474835813046}
+{"call": 20400, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.1434208154678345, "best_so_far": -0.0064347474835813046}
+{"call": 20401, "smiles": "COc1cccc(C(=O)N2CCOC(N)(c3ccccc3)C2)c1", "score": -1.465054988861084, "best_so_far": -0.0064347474835813046}
+{"call": 20402, "smiles": "Cc1ccc(C(=O)N2CCC(OCC(=O)O)CC2)cc1", "score": -1.5514904260635376, "best_so_far": -0.0064347474835813046}
+{"call": 20403, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1563273668289185, "best_so_far": -0.0064347474835813046}
+{"call": 20404, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.0348387956619263, "best_so_far": -0.0064347474835813046}
+{"call": 20405, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.205486536026001, "best_so_far": -0.0064347474835813046}
+{"call": 20406, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(O)cc3)C2)no1", "score": -1.2685024738311768, "best_so_far": -0.0064347474835813046}
+{"call": 20407, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2[nH]1", "score": -0.9495258331298828, "best_so_far": -0.0064347474835813046}
+{"call": 20408, "smiles": "Cc1cc(F)ccc1NC(=O)c1cccc(C(F)(F)F)c1", "score": -0.8810831308364868, "best_so_far": -0.0064347474835813046}
+{"call": 20409, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4619851112365723, "best_so_far": -0.0064347474835813046}
+{"call": 20410, "smiles": "CC(=O)N1CCN(C(=O)c2scnc2-c2ccccc2)CC1", "score": -1.0804996490478516, "best_so_far": -0.0064347474835813046}
+{"call": 20411, "smiles": "O=C(N[C@H]1CCCN(C(=O)CCCF)C1)c1ccc(Cl)cc1", "score": -1.0514596700668335, "best_so_far": -0.0064347474835813046}
+{"call": 20412, "smiles": "CN(C)c1cccc(C(=O)NC2Cc3ccccc3C2)c1", "score": -1.1519734859466553, "best_so_far": -0.0064347474835813046}
+{"call": 20413, "smiles": "CN(C)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1", "score": -1.3251047134399414, "best_so_far": -0.0064347474835813046}
+{"call": 20414, "smiles": "CN(C)c1cccc(C(=O)NCc2cccs2)c1", "score": -1.5694125890731812, "best_so_far": -0.0064347474835813046}
+{"call": 20415, "smiles": "CN(C)c1cccc(NC(=O)C(O)Cc2ccccc2)c1", "score": -1.5279179811477661, "best_so_far": -0.0064347474835813046}
+{"call": 20416, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8313292860984802, "best_so_far": -0.0064347474835813046}
+{"call": 20417, "smiles": "O=C(Nc1ccc(F)cc1Cl)C1CCN(c2ccccc2)CC1", "score": -0.9804922342300415, "best_so_far": -0.0064347474835813046}
+{"call": 20418, "smiles": "Cc1ccc(C)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.117638349533081, "best_so_far": -0.0064347474835813046}
+{"call": 20419, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1I", "score": -0.8473535180091858, "best_so_far": -0.0064347474835813046}
+{"call": 20420, "smiles": "CC(=O)c1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1", "score": -1.015795111656189, "best_so_far": -0.0064347474835813046}
+{"call": 20421, "smiles": "Cc1ccc(C)c(NC(=O)c2cccc(C(F)(F)F)c2)c1", "score": -0.9707289934158325, "best_so_far": -0.0064347474835813046}
+{"call": 20422, "smiles": "CCCc1cccc(NC(=O)c2cc(C)c(F)cc2Cl)c1", "score": -0.8958080410957336, "best_so_far": -0.0064347474835813046}
+{"call": 20423, "smiles": "CCOc1cccc(NC(=O)c2cc(C)no2)c1", "score": -1.6269735097885132, "best_so_far": -0.0064347474835813046}
+{"call": 20424, "smiles": "Cc1nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2s1", "score": -0.9174105525016785, "best_so_far": -0.0064347474835813046}
+{"call": 20425, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2[nH]1", "score": -1.0639231204986572, "best_so_far": -0.0064347474835813046}
+{"call": 20426, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "score": -0.8485400080680847, "best_so_far": -0.0064347474835813046}
+{"call": 20427, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)oc2c1", "score": -1.112491250038147, "best_so_far": -0.0064347474835813046}
+{"call": 20428, "smiles": "O=C(Cc1ccccc1)NCC1Cc2ccc(Br)cc2C1", "score": -1.3914499282836914, "best_so_far": -0.0064347474835813046}
+{"call": 20429, "smiles": "O=C(Cc1ccccc1)NCc1cc2ccc(Br)cc2o1", "score": -1.4685091972351074, "best_so_far": -0.0064347474835813046}
+{"call": 20430, "smiles": "[NH3+][C@@H](CC(=O)NCc1ccc(F)c(O)c1)c1ccccc1", "score": -1.3817923069000244, "best_so_far": -0.0064347474835813046}
+{"call": 20431, "smiles": "C[C@@H](CCc1ccccc1)C(=O)NC[C@@H]1CCC[NH+](C)C1", "score": -1.5448487997055054, "best_so_far": -0.0064347474835813046}
+{"call": 20432, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)N1CC=CCC1", "score": -1.274152398109436, "best_so_far": -0.0064347474835813046}
+{"call": 20433, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.2215451002120972, "best_so_far": -0.0064347474835813046}
+{"call": 20434, "smiles": "Cc1ccc([C@@H]2OCC[C@@H]2NC(=O)c2cc(C)[nH]n2)cc1", "score": -1.1797704696655273, "best_so_far": -0.0064347474835813046}
+{"call": 20435, "smiles": "Cc1nnc(NC(=O)c2cn[nH]c2-c2ccc(F)cc2)s1", "score": -0.68209308385849, "best_so_far": -0.0064347474835813046}
+{"call": 20436, "smiles": "Nc1ccc(C(=O)NCC(=O)N2CCc3ccccc32)cc1", "score": -1.102839708328247, "best_so_far": -0.0064347474835813046}
+{"call": 20437, "smiles": "O=C(Nc1ccc(Cl)nn1)c1ccc(CC(F)(F)F)cc1", "score": -0.8240953683853149, "best_so_far": -0.0064347474835813046}
+{"call": 20438, "smiles": "Nc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1", "score": -1.3310295343399048, "best_so_far": -0.0064347474835813046}
+{"call": 20439, "smiles": "Cc1nc2ccc(CNC(=O)c3cccc(N)c3)cc2o1", "score": -1.1084450483322144, "best_so_far": -0.0064347474835813046}
+{"call": 20440, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1", "score": -1.1779471635818481, "best_so_far": -0.0064347474835813046}
+{"call": 20441, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1953036785125732, "best_so_far": -0.0064347474835813046}
+{"call": 20442, "smiles": "O=C(c1ccc(Cl)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.0817655324935913, "best_so_far": -0.0064347474835813046}
+{"call": 20443, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9201062917709351, "best_so_far": -0.0064347474835813046}
+{"call": 20444, "smiles": "Cn1ccc(NC(=O)c2cn[nH]c2-c2ccc(Br)cc2)n1", "score": -0.973925769329071, "best_so_far": -0.0064347474835813046}
+{"call": 20445, "smiles": "Cn1cc(NC(=O)c2cn[nH]c2-c2ccc(Br)cc2)cn1", "score": -0.898063600063324, "best_so_far": -0.0064347474835813046}
+{"call": 20446, "smiles": "Cn1cc(NC(=O)c2csnc2-c2ccc(O)cc2)cn1", "score": -1.0298941135406494, "best_so_far": -0.0064347474835813046}
+{"call": 20447, "smiles": "Cc1cc(NC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)no1", "score": -0.9653815627098083, "best_so_far": -0.0064347474835813046}
+{"call": 20448, "smiles": "O=C(Nc1cccc(Cl)c1)c1ccc(CC(F)(F)F)cc1", "score": -1.0866888761520386, "best_so_far": -0.0064347474835813046}
+{"call": 20449, "smiles": "O=C(Nc1ccc(Cl)cn1)c1ccc(CC(F)(F)F)cc1", "score": -0.9759543538093567, "best_so_far": -0.0064347474835813046}
+{"call": 20450, "smiles": "Cc1ccc(NC(=O)c2ccc(CC(F)(F)F)cc2)cc1", "score": -1.3791437149047852, "best_so_far": -0.0064347474835813046}
+{"call": 20451, "smiles": "Cc1cccc(NC(=O)c2ccc(CC(F)(F)F)cc2)n1", "score": -1.087802767753601, "best_so_far": -0.0064347474835813046}
+{"call": 20452, "smiles": "O=C(Nc1ccc(Br)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.8461678624153137, "best_so_far": -0.0064347474835813046}
+{"call": 20453, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(Cl)c1", "score": -0.9698938727378845, "best_so_far": -0.0064347474835813046}
+{"call": 20454, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.03919517993927, "best_so_far": -0.0064347474835813046}
+{"call": 20455, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.989203929901123, "best_so_far": -0.0064347474835813046}
+{"call": 20456, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1040325164794922, "best_so_far": -0.0064347474835813046}
+{"call": 20457, "smiles": "Cc1cc(N)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.051001787185669, "best_so_far": -0.0064347474835813046}
+{"call": 20458, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "score": -1.0700173377990723, "best_so_far": -0.0064347474835813046}
+{"call": 20459, "smiles": "Cc1ccc(F)cc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0428954362869263, "best_so_far": -0.0064347474835813046}
+{"call": 20460, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(Br)cc2[nH]1", "score": -1.1763206720352173, "best_so_far": -0.0064347474835813046}
+{"call": 20461, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]c(C)cc3c2)cc1", "score": -1.184123158454895, "best_so_far": -0.0064347474835813046}
+{"call": 20462, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(Br)cc3)[nH]c2c1", "score": -1.0147705078125, "best_so_far": -0.0064347474835813046}
+{"call": 20463, "smiles": "O=C(NCc1ccc(Cl)cc1)N1Cc2ccc([O-])cc2C1", "score": -1.0451502799987793, "best_so_far": -0.0064347474835813046}
+{"call": 20464, "smiles": "Cc1cccc(C(=O)Nc2cccc(CCCC(N)=O)c2)c1", "score": -1.459609031677246, "best_so_far": -0.0064347474835813046}
+{"call": 20465, "smiles": "O=C([O-])CCCc1cccc(NC(=O)c2cccc(O)c2)c1", "score": -1.5102018117904663, "best_so_far": -0.0064347474835813046}
+{"call": 20466, "smiles": "CCCc1cccc(NC(=O)c2cc(F)c(F)cc2O)c1", "score": -0.8995286226272583, "best_so_far": -0.0064347474835813046}
+{"call": 20467, "smiles": "CCCc1cccc(NC(=O)c2nc3ccccc3nc2S)c1", "score": -0.7913123965263367, "best_so_far": -0.0064347474835813046}
+{"call": 20468, "smiles": "Cc1ccc(NC(=O)Nc2nc3ccc(F)cc3s2)cc1", "score": -0.9218989610671997, "best_so_far": -0.0064347474835813046}
+{"call": 20469, "smiles": "Cc1nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2s1", "score": -0.9174060821533203, "best_so_far": -0.0064347474835813046}
+{"call": 20470, "smiles": "Cc1ccc(NC(=O)Nc2ccc3c(c2)OCCO3)cc1", "score": -1.4649999141693115, "best_so_far": -0.0064347474835813046}
+{"call": 20471, "smiles": "O=C(Nc1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2", "score": -1.2849068641662598, "best_so_far": -0.0064347474835813046}
+{"call": 20472, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.1490577459335327, "best_so_far": -0.0064347474835813046}
+{"call": 20473, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.1559282541275024, "best_so_far": -0.0064347474835813046}
+{"call": 20474, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0488194227218628, "best_so_far": -0.0064347474835813046}
+{"call": 20475, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.10005521774292, "best_so_far": -0.0064347474835813046}
+{"call": 20476, "smiles": "CCc1ccc(NC(=O)Cc2ccc(Br)cc2Cl)c(Cl)c1", "score": -0.767799437046051, "best_so_far": -0.0064347474835813046}
+{"call": 20477, "smiles": "C[C@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.2727127075195312, "best_so_far": -0.0064347474835813046}
+{"call": 20478, "smiles": "O=C(CC1CCOCC1)N[C@@H]1CCCN(c2ccccc2)CC1", "score": -1.5034393072128296, "best_so_far": -0.0064347474835813046}
+{"call": 20479, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)on1", "score": -0.8783770799636841, "best_so_far": -0.0064347474835813046}
+{"call": 20480, "smiles": "Cc1ccc(C[NH+]2CCN(c3ncc(S(N)(=O)=O)s3)CC2)cc1", "score": -0.9953412413597107, "best_so_far": -0.0064347474835813046}
+{"call": 20481, "smiles": "CS(=O)(=O)CNC(=O)CCOc1ccc(F)c(Cl)c1", "score": -1.517452597618103, "best_so_far": -0.0064347474835813046}
+{"call": 20482, "smiles": "C[NH+]1CCN(C2CC(NC(=O)c3ccc(Br)cc3)C2)CC1", "score": -0.954838752746582, "best_so_far": -0.0064347474835813046}
+{"call": 20483, "smiles": "CC[NH+]1CCC[C@@H](C(=O)NCc2ccc(C)s2)C1", "score": -1.4921108484268188, "best_so_far": -0.0064347474835813046}
+{"call": 20484, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CCC3CCOCC3)CC2)cc1", "score": -1.4296462535858154, "best_so_far": -0.0064347474835813046}
+{"call": 20485, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0965254306793213, "best_so_far": -0.0064347474835813046}
+{"call": 20486, "smiles": "O=C(c1ccccc1)N1CCCC(C(O)=NCc2ccc(Br)cc2)C1", "score": -1.0016785860061646, "best_so_far": -0.0064347474835813046}
+{"call": 20487, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(O)c(C)c3)CC2)cc1", "score": -0.8041439652442932, "best_so_far": -0.0064347474835813046}
+{"call": 20488, "smiles": "C[C@@H]1CCCCN1C(=O)Nc1ccc(N2CCCC2=O)cc1", "score": -1.1405616998672485, "best_so_far": -0.0064347474835813046}
+{"call": 20489, "smiles": "O=C(Cc1ccccc1O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -1.3219404220581055, "best_so_far": -0.0064347474835813046}
+{"call": 20490, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0203858613967896, "best_so_far": -0.0064347474835813046}
+{"call": 20491, "smiles": "CS(=O)(=O)[C@@H]1CCC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)C1", "score": -0.9881702065467834, "best_so_far": -0.0064347474835813046}
+{"call": 20492, "smiles": "O=C(Cc1ccc(Cl)cc1)NC[C@@H](O)Cc1ccccc1", "score": -1.5299479961395264, "best_so_far": -0.0064347474835813046}
+{"call": 20493, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(O)cc2)C1", "score": -1.5722596645355225, "best_so_far": -0.0064347474835813046}
+{"call": 20494, "smiles": "O=C(N[C@@H]1C[NH2+]CC[C@@H]1c1ccc(Cl)cc1)c1ccccc1Cl", "score": -0.8532865643501282, "best_so_far": -0.0064347474835813046}
+{"call": 20495, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3446598052978516, "best_so_far": -0.0064347474835813046}
+{"call": 20496, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(I)cc1", "score": -0.9709179997444153, "best_so_far": -0.0064347474835813046}
+{"call": 20497, "smiles": "O=C(c1ncoc1-c1cccs1)N1CCC[C@H]1c1ccccc1", "score": -1.0532009601593018, "best_so_far": -0.0064347474835813046}
+{"call": 20498, "smiles": "Fc1ccc(C[NH+]2CCC(Nc3ccc(Br)cc3)CC2)cc1", "score": -1.177579402923584, "best_so_far": -0.0064347474835813046}
+{"call": 20499, "smiles": "Fc1ccc(CNc2cc(F)ccc2-c2ccccc2)cc1", "score": -1.1655722856521606, "best_so_far": -0.0064347474835813046}
+{"call": 20500, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0596253871917725, "best_so_far": -0.0064347474835813046}
+{"call": 20501, "smiles": "Cc1ccc(CCOCCOc2ccccc2)cc1", "score": -1.7094309329986572, "best_so_far": -0.0064347474835813046}
+{"call": 20502, "smiles": "c1ccc(CN2CCC(c3ncc(-c4ccccc4)o3)CC2)cc1", "score": -1.3720697164535522, "best_so_far": -0.0064347474835813046}
+{"call": 20503, "smiles": "Oc1cc(-c2ccccc2)nc(NCc2ccc(Br)cc2)n1", "score": -0.9777037501335144, "best_so_far": -0.0064347474835813046}
+{"call": 20504, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6372448205947876, "best_so_far": -0.0064347474835813046}
+{"call": 20505, "smiles": "O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1", "score": -0.9855498671531677, "best_so_far": -0.0064347474835813046}
+{"call": 20506, "smiles": "Cc1ccc(N)c(NC(=O)c2cccc(C(C)(C)C)c2)c1", "score": -1.067505121231079, "best_so_far": -0.0064347474835813046}
+{"call": 20507, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(-c2ccccc2)cc1", "score": -0.9423561692237854, "best_so_far": -0.0064347474835813046}
+{"call": 20508, "smiles": "O=C(Cc1ccccc1)NC[C@H](O)Cc1ccc(I)cc1", "score": -1.4433467388153076, "best_so_far": -0.0064347474835813046}
+{"call": 20509, "smiles": "O=C(Cc1ccccc1)NC[C@H](O)Cc1ccc(Br)cc1", "score": -1.489700198173523, "best_so_far": -0.0064347474835813046}
+{"call": 20510, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8044992685317993, "best_so_far": -0.0064347474835813046}
+{"call": 20511, "smiles": "O=C(CC1CCCCC1)NC[C@@H](O)Cc1ccc(Br)cc1", "score": -1.4703774452209473, "best_so_far": -0.0064347474835813046}
+{"call": 20512, "smiles": "CCOCC(=O)N[C@@H]1CCO[C@H]1c1ccccc1", "score": -1.6893688440322876, "best_so_far": -0.0064347474835813046}
+{"call": 20513, "smiles": "CCc1ccc(CC(=O)N[C@H]2CCn3nncc3C2)cc1", "score": -1.214933156967163, "best_so_far": -0.0064347474835813046}
+{"call": 20514, "smiles": "CCOCC(=O)N[C@@H]1CCC[C@@H]1c1ccccc1", "score": -1.7047265768051147, "best_so_far": -0.0064347474835813046}
+{"call": 20515, "smiles": "CCOCC(=O)N[C@@H]1CCC[C@H]1c1ccccc1", "score": -1.7057973146438599, "best_so_far": -0.0064347474835813046}
+{"call": 20516, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45264551043510437, "best_so_far": -0.0064347474835813046}
+{"call": 20517, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.10844886302948, "best_so_far": -0.0064347474835813046}
+{"call": 20518, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1456453800201416, "best_so_far": -0.0064347474835813046}
+{"call": 20519, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1", "score": -1.1448948383331299, "best_so_far": -0.0064347474835813046}
+{"call": 20520, "smiles": "O=C(NC[C@H](O)Cc1ccc([O-])cc1)c1ccc(F)cc1", "score": -1.5512276887893677, "best_so_far": -0.0064347474835813046}
+{"call": 20521, "smiles": "CC(C)(C)c1ccc(NC(=O)N2CCNC(=O)C2)cc1", "score": -1.3245216608047485, "best_so_far": -0.0064347474835813046}
+{"call": 20522, "smiles": "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(F)cc1", "score": -1.5547358989715576, "best_so_far": -0.0064347474835813046}
+{"call": 20523, "smiles": "C[C@H]1CCC[C@@H]1NC(=O)N1CCC[C@H]1c1ccc(Br)cc1", "score": -0.9360963106155396, "best_so_far": -0.0064347474835813046}
+{"call": 20524, "smiles": "CCOc1ccc(NC(=O)c2cc(C)on2)cc1", "score": -1.626825213432312, "best_so_far": -0.0064347474835813046}
+{"call": 20525, "smiles": "Cc1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)no1", "score": -1.06495201587677, "best_so_far": -0.0064347474835813046}
+{"call": 20526, "smiles": "CS(=O)(=O)CCNC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.5471850633621216, "best_so_far": -0.0064347474835813046}
+{"call": 20527, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.797660231590271, "best_so_far": -0.0064347474835813046}
+{"call": 20528, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700135231018066, "best_so_far": -0.0064347474835813046}
+{"call": 20529, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(I)cc1", "score": -0.9784466028213501, "best_so_far": -0.0064347474835813046}
+{"call": 20530, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.1181042194366455, "best_so_far": -0.0064347474835813046}
+{"call": 20531, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2O)CC1", "score": -1.2188801765441895, "best_so_far": -0.0064347474835813046}
+{"call": 20532, "smiles": "Cc1ccc(C(=O)NC2CC(N3CC[NH+](C)CC3)C2)cc1", "score": -1.2235853672027588, "best_so_far": -0.0064347474835813046}
+{"call": 20533, "smiles": "O=C(N[C@H]1CC=CCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.2630351781845093, "best_so_far": -0.0064347474835813046}
+{"call": 20534, "smiles": "Cc1ccc(C(=O)NC2CC([NH+]3CCOCC3)C2)cc1F", "score": -1.1648958921432495, "best_so_far": -0.0064347474835813046}
+{"call": 20535, "smiles": "O=C(NCc1cc2c([nH]c1=O)CCCC2)[C@@H]1CC=CCC1", "score": -1.1441065073013306, "best_so_far": -0.0064347474835813046}
+{"call": 20536, "smiles": "O=C(Cc1c[nH]c2ccccc12)NCc1ccc(Br)cc1", "score": -1.1947184801101685, "best_so_far": -0.0064347474835813046}
+{"call": 20537, "smiles": "Fc1ccc(OC2CC[NH+](Cc3ccc(I)cc3)CC2)cc1", "score": -1.379205346107483, "best_so_far": -0.0064347474835813046}
+{"call": 20538, "smiles": "Cc1cnccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9673585295677185, "best_so_far": -0.0064347474835813046}
+{"call": 20539, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9604514241218567, "best_so_far": -0.0064347474835813046}
+{"call": 20540, "smiles": "O=C(c1ccc2c(F)cccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6319760680198669, "best_so_far": -0.0064347474835813046}
+{"call": 20541, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8172011971473694, "best_so_far": -0.0064347474835813046}
+{"call": 20542, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40146416425704956, "best_so_far": -0.0064347474835813046}
+{"call": 20543, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.6064462661743164, "best_so_far": -0.0064347474835813046}
+{"call": 20544, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0222183465957642, "best_so_far": -0.0064347474835813046}
+{"call": 20545, "smiles": "Cc1ccc(C(=O)Nc2cccc(N3CCNC3=O)c2)cc1", "score": -1.2080798149108887, "best_so_far": -0.0064347474835813046}
+{"call": 20546, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210219383239746, "best_so_far": -0.0064347474835813046}
+{"call": 20547, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1Br", "score": -0.8007392287254333, "best_so_far": -0.0064347474835813046}
+{"call": 20548, "smiles": "Cc1ccc(CC(=O)N2CC[NH+](C)C[C@@H]2c2ccc(F)cc2)cc1", "score": -0.9236395359039307, "best_so_far": -0.0064347474835813046}
+{"call": 20549, "smiles": "C[C@H]1CN(C(=O)Cc2ccc(F)cc2)C[C@@H](c2ccc(F)cc2)O1", "score": -0.9905847311019897, "best_so_far": -0.0064347474835813046}
+{"call": 20550, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(O)cc2)CCN1c1ccc(F)cc1", "score": -0.919403612613678, "best_so_far": -0.0064347474835813046}
+{"call": 20551, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1", "score": -0.6874621510505676, "best_so_far": -0.0064347474835813046}
+{"call": 20552, "smiles": "O=C(Nc1cccnc1)[C@H]1CCN(c2ccc(F)cc2)C1=O", "score": -1.0625585317611694, "best_so_far": -0.0064347474835813046}
+{"call": 20553, "smiles": "C[C@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0990760326385498, "best_so_far": -0.0064347474835813046}
+{"call": 20554, "smiles": "Cn1cc(NC(=O)[C@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.2059605121612549, "best_so_far": -0.0064347474835813046}
+{"call": 20555, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCCC[C@@H]1O", "score": -1.1115268468856812, "best_so_far": -0.0064347474835813046}
+{"call": 20556, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2963916063308716, "best_so_far": -0.0064347474835813046}
+{"call": 20557, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0061290264129639, "best_so_far": -0.0064347474835813046}
+{"call": 20558, "smiles": "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2028875350952148, "best_so_far": -0.0064347474835813046}
+{"call": 20559, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.1331863403320312, "best_so_far": -0.0064347474835813046}
+{"call": 20560, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.9004228711128235, "best_so_far": -0.0064347474835813046}
+{"call": 20561, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)[nH]n2)no1", "score": -1.0660367012023926, "best_so_far": -0.0064347474835813046}
+{"call": 20562, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9451665878295898, "best_so_far": -0.0064347474835813046}
+{"call": 20563, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.9003978371620178, "best_so_far": -0.0064347474835813046}
+{"call": 20564, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2F)C1)c1ccc(F)cc1", "score": -1.067514181137085, "best_so_far": -0.0064347474835813046}
+{"call": 20565, "smiles": "O=C(NC1(c2ccc(Br)cc2)CCC1)c1ccc(Cl)nc1", "score": -1.0514837503433228, "best_so_far": -0.0064347474835813046}
+{"call": 20566, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.1044039726257324, "best_so_far": -0.0064347474835813046}
+{"call": 20567, "smiles": "O=C(Nc1ccc(-c2ccccc2O)cc1)c1ccc(Cl)cc1", "score": -1.0672825574874878, "best_so_far": -0.0064347474835813046}
+{"call": 20568, "smiles": "CC(C)([NH3+])CNC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1008288860321045, "best_so_far": -0.0064347474835813046}
+{"call": 20569, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.0034756660461426, "best_so_far": -0.0064347474835813046}
+{"call": 20570, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0921403169631958, "best_so_far": -0.0064347474835813046}
+{"call": 20571, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.1854852437973022, "best_so_far": -0.0064347474835813046}
+{"call": 20572, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5442010164260864, "best_so_far": -0.0064347474835813046}
+{"call": 20573, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6529906988143921, "best_so_far": -0.0064347474835813046}
+{"call": 20574, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.5218344330787659, "best_so_far": -0.0064347474835813046}
+{"call": 20575, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5829334259033203, "best_so_far": -0.0064347474835813046}
+{"call": 20576, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45461946725845337, "best_so_far": -0.0064347474835813046}
+{"call": 20577, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.48470214009284973, "best_so_far": -0.0064347474835813046}
+{"call": 20578, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4000810384750366, "best_so_far": -0.0064347474835813046}
+{"call": 20579, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39608222246170044, "best_so_far": -0.0064347474835813046}
+{"call": 20580, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc2n1", "score": -0.4509832262992859, "best_so_far": -0.0064347474835813046}
+{"call": 20581, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.6780663132667542, "best_so_far": -0.0064347474835813046}
+{"call": 20582, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6062501072883606, "best_so_far": -0.0064347474835813046}
+{"call": 20583, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46457281708717346, "best_so_far": -0.0064347474835813046}
+{"call": 20584, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8403617739677429, "best_so_far": -0.0064347474835813046}
+{"call": 20585, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c(C)c1", "score": -0.8719229102134705, "best_so_far": -0.0064347474835813046}
+{"call": 20586, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.9275166988372803, "best_so_far": -0.0064347474835813046}
+{"call": 20587, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.9486052989959717, "best_so_far": -0.0064347474835813046}
+{"call": 20588, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3N)CC2)cc1", "score": -1.1723908185958862, "best_so_far": -0.0064347474835813046}
+{"call": 20589, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8821571469306946, "best_so_far": -0.0064347474835813046}
+{"call": 20590, "smiles": "O=C(N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccccc1Br", "score": -1.0547536611557007, "best_so_far": -0.0064347474835813046}
+{"call": 20591, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1[O-]", "score": -0.9783521294593811, "best_so_far": -0.0064347474835813046}
+{"call": 20592, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5326505899429321, "best_so_far": -0.0064347474835813046}
+{"call": 20593, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5902070999145508, "best_so_far": -0.0064347474835813046}
+{"call": 20594, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5295653939247131, "best_so_far": -0.0064347474835813046}
+{"call": 20595, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2950286567211151, "best_so_far": -0.0064347474835813046}
+{"call": 20596, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -1.0040384531021118, "best_so_far": -0.0064347474835813046}
+{"call": 20597, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.9053609371185303, "best_so_far": -0.0064347474835813046}
+{"call": 20598, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.071540117263794, "best_so_far": -0.0064347474835813046}
+{"call": 20599, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -1.0390909910202026, "best_so_far": -0.0064347474835813046}
+{"call": 20600, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.020320177078247, "best_so_far": -0.0064347474835813046}
+{"call": 20601, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2265478372573853, "best_so_far": -0.0064347474835813046}
+{"call": 20602, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023271083831787, "best_so_far": -0.0064347474835813046}
+{"call": 20603, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -0.929617702960968, "best_so_far": -0.0064347474835813046}
+{"call": 20604, "smiles": "CC(C)CC(=O)Nc1ccc(C[NH+]2CCC[C@@H](C)C2)cc1", "score": -1.5114307403564453, "best_so_far": -0.0064347474835813046}
+{"call": 20605, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.077806830406189, "best_so_far": -0.0064347474835813046}
+{"call": 20606, "smiles": "Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "score": -0.9268185496330261, "best_so_far": -0.0064347474835813046}
+{"call": 20607, "smiles": "O=C([C@H]1CCCC2(CCOC2)CC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0020989179611206, "best_so_far": -0.0064347474835813046}
+{"call": 20608, "smiles": "Cc1cccc(C)c1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.0971436500549316, "best_so_far": -0.0064347474835813046}
+{"call": 20609, "smiles": "O=C(NCc1ccc(Br)cn1)NC1CCCCC1", "score": -1.5374233722686768, "best_so_far": -0.0064347474835813046}
+{"call": 20610, "smiles": "Cc1ccc(C(=O)NCc2cc3ccccc3o2)cc1Cl", "score": -1.0584837198257446, "best_so_far": -0.0064347474835813046}
+{"call": 20611, "smiles": "Cc1ccc(CSCC(O)=NCc2ccc(Cl)cc2)cc1", "score": -1.4114786386489868, "best_so_far": -0.0064347474835813046}
+{"call": 20612, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(C2CCOCC2)cc1", "score": -1.0098978281021118, "best_so_far": -0.0064347474835813046}
+{"call": 20613, "smiles": "Cc1ccc(NCc2ccc(F)cc2)c(-c2ccccc2)c1", "score": -1.2371183633804321, "best_so_far": -0.0064347474835813046}
+{"call": 20614, "smiles": "C[C@H](CC(=O)NC[C@@H]1CCC[NH+](C)C1)c1ccc(Br)cc1", "score": -1.2192118167877197, "best_so_far": -0.0064347474835813046}
+{"call": 20615, "smiles": "CC(C)(C(=O)NCC[NH+]1CCCCC1)c1ccc(Br)cc1", "score": -1.3154093027114868, "best_so_far": -0.0064347474835813046}
+{"call": 20616, "smiles": "Clc1ccc(-c2noc(COc3cc(Cl)ccc3Cl)n2)cc1", "score": -0.8123520016670227, "best_so_far": -0.0064347474835813046}
+{"call": 20617, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9298097491264343, "best_so_far": -0.0064347474835813046}
+{"call": 20618, "smiles": "Cc1ccc(C(=O)CNC(=O)c2ccc(Cl)cc2)cc1", "score": -1.3108006715774536, "best_so_far": -0.0064347474835813046}
+{"call": 20619, "smiles": "O=C(Nc1cc(-c2ccccc2)ccc1F)c1ccc(F)cc1", "score": -1.1446276903152466, "best_so_far": -0.0064347474835813046}
+{"call": 20620, "smiles": "O=C([C@H]1CC=CCC1)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.4772217273712158, "best_so_far": -0.0064347474835813046}
+{"call": 20621, "smiles": "CC(C)C(=O)N1CCC(NC(=O)CCc2ccccc2)CC1", "score": -1.5280286073684692, "best_so_far": -0.0064347474835813046}
+{"call": 20622, "smiles": "O=C([C@@H]1CCC(F)(F)C1)N1CCC(C[NH+]2CCCC2)CC1", "score": -1.207165002822876, "best_so_far": -0.0064347474835813046}
+{"call": 20623, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)[C@@H](C)C2)cc1", "score": -1.1489150524139404, "best_so_far": -0.0064347474835813046}
+{"call": 20624, "smiles": "[NH3+]c1ccc(CN2CCN(C(=O)c3ccccc3)CC2)c(F)c1", "score": -1.0991243124008179, "best_so_far": -0.0064347474835813046}
+{"call": 20625, "smiles": "O=C(NCC1CCCCC1)N[C@H]1CCC[C@H](O)C1", "score": -1.6551352739334106, "best_so_far": -0.0064347474835813046}
+{"call": 20626, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)on1", "score": -0.8866759538650513, "best_so_far": -0.0064347474835813046}
+{"call": 20627, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(O)CC1", "score": -1.566282033920288, "best_so_far": -0.0064347474835813046}
+{"call": 20628, "smiles": "c1ccc(CN2CCN(c3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0683519840240479, "best_so_far": -0.0064347474835813046}
+{"call": 20629, "smiles": "O=C(Cc1ccccc1)N[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.4833629131317139, "best_so_far": -0.0064347474835813046}
+{"call": 20630, "smiles": "Cc1ccc(C(=O)Nc2cn(C)nc2-c2cccs2)cc1", "score": -1.0710649490356445, "best_so_far": -0.0064347474835813046}
+{"call": 20631, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.092899203300476, "best_so_far": -0.0064347474835813046}
+{"call": 20632, "smiles": "CCC[NH+]1CCC(NC(=O)N2CCC3(CCC3)CC2)CC1", "score": -1.5236108303070068, "best_so_far": -0.0064347474835813046}
+{"call": 20633, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.1940351724624634, "best_so_far": -0.0064347474835813046}
+{"call": 20634, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccn3)CC2)c(Cl)c1", "score": -0.8504491448402405, "best_so_far": -0.0064347474835813046}
+{"call": 20635, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)C2)c(F)c1", "score": -1.04795241355896, "best_so_far": -0.0064347474835813046}
+{"call": 20636, "smiles": "Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)c(Cl)c1", "score": -0.8989129066467285, "best_so_far": -0.0064347474835813046}
+{"call": 20637, "smiles": "Cc1ncc(C[NH+]2CCC(O)(Cc3ccccc3F)CC2)s1", "score": -1.1509584188461304, "best_so_far": -0.0064347474835813046}
+{"call": 20638, "smiles": "Fc1cc(Br)ccc1OCc1nc(-c2ccc(Br)cc2)no1", "score": -0.8423333764076233, "best_so_far": -0.0064347474835813046}
+{"call": 20639, "smiles": "Fc1ccc(-c2nc(CNc3ccc(Cl)cc3Cl)cs2)cc1", "score": -0.5835758447647095, "best_so_far": -0.0064347474835813046}
+{"call": 20640, "smiles": "O=C(c1ccccc1Cl)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.9158207178115845, "best_so_far": -0.0064347474835813046}
+{"call": 20641, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cc1", "score": -1.0296564102172852, "best_so_far": -0.0064347474835813046}
+{"call": 20642, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898346066474915, "best_so_far": -0.0064347474835813046}
+{"call": 20643, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2Cl)CC1", "score": -0.957707941532135, "best_so_far": -0.0064347474835813046}
+{"call": 20644, "smiles": "Cc1ccc(CNc2ccc(N3CC[NH+](C)CC3)cc2)cc1", "score": -1.3670473098754883, "best_so_far": -0.0064347474835813046}
+{"call": 20645, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.917241632938385, "best_so_far": -0.0064347474835813046}
+{"call": 20646, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9316208362579346, "best_so_far": -0.0064347474835813046}
+{"call": 20647, "smiles": "C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Br)cc2)C1", "score": -1.1869291067123413, "best_so_far": -0.0064347474835813046}
+{"call": 20648, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.2332549095153809, "best_so_far": -0.0064347474835813046}
+{"call": 20649, "smiles": "Fc1ccc(CNC2CCN(c3cccc(F)c3)CC2)cc1", "score": -1.140350341796875, "best_so_far": -0.0064347474835813046}
+{"call": 20650, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(C)cc3)cc2)cc1", "score": -1.3796415328979492, "best_so_far": -0.0064347474835813046}
+{"call": 20651, "smiles": "CC1(C)CCC[C@@H]1NC(=O)NCc1ccccc1", "score": -1.654739499092102, "best_so_far": -0.0064347474835813046}
+{"call": 20652, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.999866783618927, "best_so_far": -0.0064347474835813046}
+{"call": 20653, "smiles": "O=C(O)CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -1.393576741218567, "best_so_far": -0.0064347474835813046}
+{"call": 20654, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)C1", "score": -1.0429037809371948, "best_so_far": -0.0064347474835813046}
+{"call": 20655, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.973020613193512, "best_so_far": -0.0064347474835813046}
+{"call": 20656, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.139546275138855, "best_so_far": -0.0064347474835813046}
+{"call": 20657, "smiles": "O=C(C1CCC2(CCCCC2)C[NH2+]1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8876246213912964, "best_so_far": -0.0064347474835813046}
+{"call": 20658, "smiles": "O=C([C@@H]1CCOC2(CC[NH2+]CC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.027988314628601, "best_so_far": -0.0064347474835813046}
+{"call": 20659, "smiles": "O=C([C@@H]1CCC[C@]2(CCCCO2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0212535858154297, "best_so_far": -0.0064347474835813046}
+{"call": 20660, "smiles": "Cc1cc(O)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.1637458801269531, "best_so_far": -0.0064347474835813046}
+{"call": 20661, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCOCC1", "score": -1.0640426874160767, "best_so_far": -0.0064347474835813046}
+{"call": 20662, "smiles": "Cc1ccc(C(=O)Nc2ccc(C3CCOCC3)cc2)c(O)c1", "score": -1.1996344327926636, "best_so_far": -0.0064347474835813046}
+{"call": 20663, "smiles": "CC1(C)CC(NC(=O)C2CCOCC2)C1c1ccccc1", "score": -1.408911108970642, "best_so_far": -0.0064347474835813046}
+{"call": 20664, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8631533980369568, "best_so_far": -0.0064347474835813046}
+{"call": 20665, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.7038676142692566, "best_so_far": -0.0064347474835813046}
+{"call": 20666, "smiles": "C[NH+]1CCN(C(=O)NC2CCN(c3ccccc3Cl)CC2)CC1", "score": -0.9925978183746338, "best_so_far": -0.0064347474835813046}
+{"call": 20667, "smiles": "C[C@H]1CCC[C@@H](C(=O)NC[C@H](O)Cc2ccc(Br)cc2)C1", "score": -1.2336020469665527, "best_so_far": -0.0064347474835813046}
+{"call": 20668, "smiles": "Cc1ccc(NCc2coc(-c3ccc(F)cc3)n2)c(F)c1", "score": -1.0458403825759888, "best_so_far": -0.0064347474835813046}
+{"call": 20669, "smiles": "Cc1ccc(Br)cc1NCc1csc(-c2ccc(I)cc2)n1", "score": -0.5636210441589355, "best_so_far": -0.0064347474835813046}
+{"call": 20670, "smiles": "Clc1ccc(-c2nc(CNc3ccc(Cl)cc3Cl)cs2)cc1", "score": -0.4712288975715637, "best_so_far": -0.0064347474835813046}
+{"call": 20671, "smiles": "Cc1ccc(C)c(NCc2csc(-c3ccc(F)cc3)n2)c1", "score": -0.8488714694976807, "best_so_far": -0.0064347474835813046}
+{"call": 20672, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.855347216129303, "best_so_far": -0.0064347474835813046}
+{"call": 20673, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(F)c1", "score": -0.9300447106361389, "best_so_far": -0.0064347474835813046}
+{"call": 20674, "smiles": "Cc1ccc(F)c(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c1", "score": -1.036428689956665, "best_so_far": -0.0064347474835813046}
+{"call": 20675, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.7998497486114502, "best_so_far": -0.0064347474835813046}
+{"call": 20676, "smiles": "Cc1ccc(-c2nc(COc3ccc(Br)cc3C)no2)cc1", "score": -0.9245437383651733, "best_so_far": -0.0064347474835813046}
+{"call": 20677, "smiles": "Fc1ccc(Br)cc1OCc1nc(-c2ccc(Cl)cc2)no1", "score": -0.7535907626152039, "best_so_far": -0.0064347474835813046}
+{"call": 20678, "smiles": "Fc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)cs2)cc1", "score": -0.6784307360649109, "best_so_far": -0.0064347474835813046}
+{"call": 20679, "smiles": "Cc1ccc(-c2nc(COc3cc(C)ccc3C)no2)cc1", "score": -1.0890998840332031, "best_so_far": -0.0064347474835813046}
+{"call": 20680, "smiles": "O=C(Nc1ncccc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8446976542472839, "best_so_far": -0.0064347474835813046}
+{"call": 20681, "smiles": "C[C@H]1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9642581343650818, "best_so_far": -0.0064347474835813046}
+{"call": 20682, "smiles": "CC(C)(C)CNC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.1719714403152466, "best_so_far": -0.0064347474835813046}
+{"call": 20683, "smiles": "O=C(Nc1ccnn1-c1ccc(F)cc1)N1CCC(O)C1", "score": -1.3028497695922852, "best_so_far": -0.0064347474835813046}
+{"call": 20684, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.1318026781082153, "best_so_far": -0.0064347474835813046}
+{"call": 20685, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", "score": -1.254435658454895, "best_so_far": -0.0064347474835813046}
+{"call": 20686, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1631078720092773, "best_so_far": -0.0064347474835813046}
+{"call": 20687, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0125302076339722, "best_so_far": -0.0064347474835813046}
+{"call": 20688, "smiles": "Fc1ccc(Cl)cc1OCc1nc(-c2ccc(Cl)cc2)no1", "score": -0.7790583372116089, "best_so_far": -0.0064347474835813046}
+{"call": 20689, "smiles": "Cc1cc(Br)ccc1OCc1noc(-c2ccc(N)cc2)n1", "score": -0.893173098564148, "best_so_far": -0.0064347474835813046}
+{"call": 20690, "smiles": "Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)c(C)c1", "score": -1.0114989280700684, "best_so_far": -0.0064347474835813046}
+{"call": 20691, "smiles": "Cc1ccc(-c2nc(COc3ccc(F)cc3F)cs2)cc1", "score": -0.9605745077133179, "best_so_far": -0.0064347474835813046}
+{"call": 20692, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3cccnc3)CC2)c(F)c1", "score": -1.140160083770752, "best_so_far": -0.0064347474835813046}
+{"call": 20693, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1051084995269775, "best_so_far": -0.0064347474835813046}
+{"call": 20694, "smiles": "Cc1cc(Br)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.140350103378296, "best_so_far": -0.0064347474835813046}
+{"call": 20695, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(N)cc2)CC1", "score": -1.1207525730133057, "best_so_far": -0.0064347474835813046}
+{"call": 20696, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0267804861068726, "best_so_far": -0.0064347474835813046}
+{"call": 20697, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2420355081558228, "best_so_far": -0.0064347474835813046}
+{"call": 20698, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0468319654464722, "best_so_far": -0.0064347474835813046}
+{"call": 20699, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.375641107559204, "best_so_far": -0.0064347474835813046}
+{"call": 20700, "smiles": "Nc1ccc(-c2nc(CNc3ccc(Cl)cc3F)cs2)cc1", "score": -0.631784975528717, "best_so_far": -0.0064347474835813046}
+{"call": 20701, "smiles": "Fc1cc(Cl)ccc1NCc1csc(-c2ccc(Cl)cc2)n1", "score": -0.5896106958389282, "best_so_far": -0.0064347474835813046}
+{"call": 20702, "smiles": "Cc1ccc(NCc2csc(-c3ccc(F)cc3)n2)c(C)c1", "score": -0.8543839454650879, "best_so_far": -0.0064347474835813046}
+{"call": 20703, "smiles": "Cc1ccc(-c2nc(CNc3ccc(N)cc3C)cs2)cc1", "score": -0.8460651636123657, "best_so_far": -0.0064347474835813046}
+{"call": 20704, "smiles": "Fc1ccc(-c2nc(CNc3ccc(F)cc3F)cs2)cc1", "score": -0.7213630676269531, "best_so_far": -0.0064347474835813046}
+{"call": 20705, "smiles": "Cc1cc(Cl)ccc1NCc1csc(-c2ccc(F)cc2)n1", "score": -0.7180730700492859, "best_so_far": -0.0064347474835813046}
+{"call": 20706, "smiles": "Fc1ccc(-c2nc(CNc3cc(I)ccc3Cl)cs2)cc1", "score": -0.5160113573074341, "best_so_far": -0.0064347474835813046}
+{"call": 20707, "smiles": "Nc1ccc(-c2nc(CNc3ccc(F)cc3F)cs2)cc1", "score": -0.7458713054656982, "best_so_far": -0.0064347474835813046}
+{"call": 20708, "smiles": "Cc1ccc(OCc2csc(-c3ccc(F)cc3)n2)c(C)c1", "score": -0.9391822814941406, "best_so_far": -0.0064347474835813046}
+{"call": 20709, "smiles": "Cc1cc(Cl)ccc1NCc1csc(-c2ccc(F)cc2)n1", "score": -0.718086302280426, "best_so_far": -0.0064347474835813046}
+{"call": 20710, "smiles": "Cc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)c(C)c1", "score": -0.8914572596549988, "best_so_far": -0.0064347474835813046}
+{"call": 20711, "smiles": "Cc1cc(Cl)ccc1OCc1coc(-c2ccc(Br)cc2)n1", "score": -0.8746265172958374, "best_so_far": -0.0064347474835813046}
+{"call": 20712, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(C)c1", "score": -0.9740867614746094, "best_so_far": -0.0064347474835813046}
+{"call": 20713, "smiles": "Cc1ccc(C)c(OCc2nc(-c3ccc(Br)cc3)no2)c1", "score": -0.947658896446228, "best_so_far": -0.0064347474835813046}
+{"call": 20714, "smiles": "Cc1cc(Br)ccc1OCc1nc(-c2ccc(Cl)cc2)no1", "score": -0.9230315685272217, "best_so_far": -0.0064347474835813046}
+{"call": 20715, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Br)cc3)no2)c(F)c1", "score": -0.8798149824142456, "best_so_far": -0.0064347474835813046}
+{"call": 20716, "smiles": "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "score": -0.7221299409866333, "best_so_far": -0.0064347474835813046}
+{"call": 20717, "smiles": "Fc1ccc(-c2noc(COc3ccc(Cl)cc3F)n2)cc1", "score": -0.851515531539917, "best_so_far": -0.0064347474835813046}
+{"call": 20718, "smiles": "Fc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "score": -0.7762726545333862, "best_so_far": -0.0064347474835813046}
+{"call": 20719, "smiles": "Fc1ccc(-c2noc(COc3ccc(F)cc3Cl)n2)cc1", "score": -0.838640034198761, "best_so_far": -0.0064347474835813046}
+{"call": 20720, "smiles": "Cc1ccc(Cl)c(NC(=O)c2ccc(N3CCCCC3)nc2)c1", "score": -0.8563624620437622, "best_so_far": -0.0064347474835813046}
+{"call": 20721, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.8594993352890015, "best_so_far": -0.0064347474835813046}
+{"call": 20722, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(N2CCCCC2)cc1", "score": -0.790574312210083, "best_so_far": -0.0064347474835813046}
+{"call": 20723, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.7790651321411133, "best_so_far": -0.0064347474835813046}
+{"call": 20724, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.084064245223999, "best_so_far": -0.0064347474835813046}
+{"call": 20725, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0378913879394531, "best_so_far": -0.0064347474835813046}
+{"call": 20726, "smiles": "Cc1ccc(C2CCN(C(=O)NC3CC[NH+](C)CC3)CC2)cc1", "score": -1.085557460784912, "best_so_far": -0.0064347474835813046}
+{"call": 20727, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ncccc3F)CC2)cc1", "score": -0.9819913506507874, "best_so_far": -0.0064347474835813046}
+{"call": 20728, "smiles": "Fc1ccc(-c2nc(CNc3ccc(F)cc3F)cs2)cc1", "score": -0.7051474452018738, "best_so_far": -0.0064347474835813046}
+{"call": 20729, "smiles": "Cc1ccc(-c2nc(CNc3ccc(Br)cc3Cl)cs2)cc1", "score": -0.6307297945022583, "best_so_far": -0.0064347474835813046}
+{"call": 20730, "smiles": "Cc1cc(Cl)ccc1NCc1csc(-c2ccc(F)cc2)n1", "score": -0.7180917859077454, "best_so_far": -0.0064347474835813046}
+{"call": 20731, "smiles": "Cc1ccc(Cl)cc1NCc1csc(-c2ccc(F)cc2)n1", "score": -0.6732038855552673, "best_so_far": -0.0064347474835813046}
+{"call": 20732, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3679307699203491, "best_so_far": -0.0064347474835813046}
+{"call": 20733, "smiles": "O=C(N[C@H]1CC12CCC2)N1CCC(c2ccccc2)CC1", "score": -1.4001247882843018, "best_so_far": -0.0064347474835813046}
+{"call": 20734, "smiles": "Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3)on2)no1", "score": -1.2969712018966675, "best_so_far": -0.0064347474835813046}
+{"call": 20735, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC(C2CCOCC2)CC1", "score": -0.9462631344795227, "best_so_far": -0.0064347474835813046}
+{"call": 20736, "smiles": "Cc1ccc(NCc2cc(-c3ccc(F)cc3)on2)c(Cl)c1", "score": -0.9018435478210449, "best_so_far": -0.0064347474835813046}
+{"call": 20737, "smiles": "O=C1NCCC[C@H]1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.304531216621399, "best_so_far": -0.0064347474835813046}
+{"call": 20738, "smiles": "CCOc1ccc(C(=O)Nc2cnn(C)c2)cc1", "score": -1.6678025722503662, "best_so_far": -0.0064347474835813046}
+{"call": 20739, "smiles": "Cc1cccc(NC(=O)Nc2ccc3c(c2)CCCO3)c1", "score": -1.4042164087295532, "best_so_far": -0.0064347474835813046}
+{"call": 20740, "smiles": "CC(C)[NH+]1CCC[C@H](C(=O)N2CCC(c3ccccc3)CC2)C1", "score": -1.0420626401901245, "best_so_far": -0.0064347474835813046}
+{"call": 20741, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1579960584640503, "best_so_far": -0.0064347474835813046}
+{"call": 20742, "smiles": "C[C@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.081260323524475, "best_so_far": -0.0064347474835813046}
+{"call": 20743, "smiles": "C[C@@H]1CN(c2ccc(COc3ccccc3)cc2)CCN1C", "score": -1.383436918258667, "best_so_far": -0.0064347474835813046}
+{"call": 20744, "smiles": "Cc1ccccc1CC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1706507205963135, "best_so_far": -0.0064347474835813046}
+{"call": 20745, "smiles": "O=C(c1ccccc1O)N1CCC[C@@H](Oc2ccc(F)cc2)C1", "score": -1.310396432876587, "best_so_far": -0.0064347474835813046}
+{"call": 20746, "smiles": "O=C(c1ccc(O)cc1)N1CCN(c2nc(O)c3ccccc3n2)CC1", "score": -0.569820761680603, "best_so_far": -0.0064347474835813046}
+{"call": 20747, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8060915470123291, "best_so_far": -0.0064347474835813046}
+{"call": 20748, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(Cl)ccc1Cl", "score": -1.0088502168655396, "best_so_far": -0.0064347474835813046}
+{"call": 20749, "smiles": "O=C(NCc1ccccc1)Nc1ccc(Br)cc1", "score": -1.5749881267547607, "best_so_far": -0.0064347474835813046}
+{"call": 20750, "smiles": "Nc1cc(Cl)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.0202802419662476, "best_so_far": -0.0064347474835813046}
+{"call": 20751, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(O)cc3)C2)s1", "score": -1.1787532567977905, "best_so_far": -0.0064347474835813046}
+{"call": 20752, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -1.0521376132965088, "best_so_far": -0.0064347474835813046}
+{"call": 20753, "smiles": "Fc1ccc(N2CCC(NC[C@@H]3CCCCO3)CC2)cc1Cl", "score": -1.0840556621551514, "best_so_far": -0.0064347474835813046}
+{"call": 20754, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -1.1079133749008179, "best_so_far": -0.0064347474835813046}
+{"call": 20755, "smiles": "CN(CCC1CCCCC1)C(=O)N1CCCC2(CCOCC2)C1", "score": -1.4899622201919556, "best_so_far": -0.0064347474835813046}
+{"call": 20756, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(I)c1", "score": -1.0239193439483643, "best_so_far": -0.0064347474835813046}
+{"call": 20757, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(I)cc1", "score": -1.1772122383117676, "best_so_far": -0.0064347474835813046}
+{"call": 20758, "smiles": "O=C(c1ccc(F)cc1)N1CCOC2(CCCCC2)[C@@H]1c1ccccc1", "score": -1.0736671686172485, "best_so_far": -0.0064347474835813046}
+{"call": 20759, "smiles": "C[C@@H]1C[NH+](CC(=O)NCc2ccc(Br)cc2F)C[C@H](C)O1", "score": -1.0613720417022705, "best_so_far": -0.0064347474835813046}
+{"call": 20760, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2cccc(Br)c2)CC1", "score": -1.2735626697540283, "best_so_far": -0.0064347474835813046}
+{"call": 20761, "smiles": "Nc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.082013726234436, "best_so_far": -0.0064347474835813046}
+{"call": 20762, "smiles": "O=C(C[NH+]1CCC(c2ccccc2)CC1)Nc1ccccc1Cl", "score": -1.2174952030181885, "best_so_far": -0.0064347474835813046}
+{"call": 20763, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -1.0961271524429321, "best_so_far": -0.0064347474835813046}
+{"call": 20764, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c1", "score": -1.1916651725769043, "best_so_far": -0.0064347474835813046}
+{"call": 20765, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0080621242523193, "best_so_far": -0.0064347474835813046}
+{"call": 20766, "smiles": "NS(=O)(=O)C1CCN(C(=O)C2CCN(c3ccccc3)CC2)CC1", "score": -1.0437138080596924, "best_so_far": -0.0064347474835813046}
+{"call": 20767, "smiles": "Cc1cc(C2CCOCC2)ccc1NC(=O)c1ccc(Cl)cc1", "score": -0.9902751445770264, "best_so_far": -0.0064347474835813046}
+{"call": 20768, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.87772136926651, "best_so_far": -0.0064347474835813046}
+{"call": 20769, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.5280969142913818, "best_so_far": -0.0064347474835813046}
+{"call": 20770, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9147498607635498, "best_so_far": -0.0064347474835813046}
+{"call": 20771, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.7998849153518677, "best_so_far": -0.0064347474835813046}
+{"call": 20772, "smiles": "NS(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1", "score": -1.586541771888733, "best_so_far": -0.0064347474835813046}
+{"call": 20773, "smiles": "Fc1ccc(OCc2nc(-c3ccc(F)cc3Cl)cs2)cc1", "score": -0.7181991338729858, "best_so_far": -0.0064347474835813046}
+{"call": 20774, "smiles": "O=C(CC1=CCSCC1)N[C@@H]1CC[NH+](Cc2ccccc2)C1", "score": -1.518589735031128, "best_so_far": -0.0064347474835813046}
+{"call": 20775, "smiles": "CCC(=O)N1CCC(NCc2ccc3c(c2)OCO3)CC1", "score": -1.414123773574829, "best_so_far": -0.0064347474835813046}
+{"call": 20776, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.3321329355239868, "best_so_far": -0.0064347474835813046}
+{"call": 20777, "smiles": "Cc1nn(C)c(C)c1C(=O)NCCCc1ccc(F)cc1", "score": -0.8595514297485352, "best_so_far": -0.0064347474835813046}
+{"call": 20778, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)N1CCc2sccc2C1", "score": -1.0012991428375244, "best_so_far": -0.0064347474835813046}
+{"call": 20779, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354413032531738, "best_so_far": -0.0064347474835813046}
+{"call": 20780, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.181408166885376, "best_so_far": -0.0064347474835813046}
+{"call": 20781, "smiles": "CC(C(=O)Nc1ccc(Cl)cc1)S(=O)(=O)Cc1ccccc1", "score": -1.3819165229797363, "best_so_far": -0.0064347474835813046}
+{"call": 20782, "smiles": "Nc1cc(C(=O)NCc2ccccc2)ccc1[N+](=O)[O-]", "score": -1.566462516784668, "best_so_far": -0.0064347474835813046}
+{"call": 20783, "smiles": "C[NH+]1CC[C@]2(CCCN(C(=O)NCc3ccccc3)C2)C1", "score": -1.5596486330032349, "best_so_far": -0.0064347474835813046}
+{"call": 20784, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.2797409296035767, "best_so_far": -0.0064347474835813046}
+{"call": 20785, "smiles": "CC(C)(O)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1", "score": -1.5947750806808472, "best_so_far": -0.0064347474835813046}
+{"call": 20786, "smiles": "C[C@H]1CN(Cc2cccc(F)c2)C[C@@H](Cc2ccccc2)O1", "score": -1.4773757457733154, "best_so_far": -0.0064347474835813046}
+{"call": 20787, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1138004064559937, "best_so_far": -0.0064347474835813046}
+{"call": 20788, "smiles": "O=C(CNC(=O)c1cccc(F)c1)c1ccc(F)cc1", "score": -1.302528738975525, "best_so_far": -0.0064347474835813046}
+{"call": 20789, "smiles": "Cc1cccnc1NC(=O)c1ccc(-c2ccc(O)cc2)cc1", "score": -1.0623804330825806, "best_so_far": -0.0064347474835813046}
+{"call": 20790, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1", "score": -1.183245062828064, "best_so_far": -0.0064347474835813046}
+{"call": 20791, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)c1", "score": -0.8630530834197998, "best_so_far": -0.0064347474835813046}
+{"call": 20792, "smiles": "Cc1ccc(C(=O)N2CCCCC2)s1", "score": -1.6855157613754272, "best_so_far": -0.0064347474835813046}
+{"call": 20793, "smiles": "Cc1ccc(C(=O)N2CCC(OC3CCCCC3)CC2)c(F)c1", "score": -1.0513725280761719, "best_so_far": -0.0064347474835813046}
+{"call": 20794, "smiles": "CC(C)(C)CC(=O)N1CCN(C2CCN(CC(=O)O)CC2)CC1", "score": -1.151063084602356, "best_so_far": -0.0064347474835813046}
+{"call": 20795, "smiles": "Cc1cc(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)c(C)o1", "score": -1.238505244255066, "best_so_far": -0.0064347474835813046}
+{"call": 20796, "smiles": "Cc1cc(C[NH+]2CCN(Cc3ccc(Br)cc3F)CC2)no1", "score": -0.9172225594520569, "best_so_far": -0.0064347474835813046}
+{"call": 20797, "smiles": "Cc1nc(-c2ccc(OCc3ccc(N)cc3Cl)cc2)cs1", "score": -0.7862846255302429, "best_so_far": -0.0064347474835813046}
+{"call": 20798, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3csc(C)n3)C[C@@H]2C)cc1", "score": -0.9801687002182007, "best_so_far": -0.0064347474835813046}
+{"call": 20799, "smiles": "COC(=O)c1ccc(NCc2cnc(C)s2)cc1", "score": -1.4637113809585571, "best_so_far": -0.0064347474835813046}
+{"call": 20800, "smiles": "Cc1nn(C)c(C)c1CC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44083812832832336, "best_so_far": -0.0064347474835813046}
+{"call": 20801, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(C)c3)CC2)cc1", "score": -0.9254106283187866, "best_so_far": -0.0064347474835813046}
+{"call": 20802, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339490652084351, "best_so_far": -0.0064347474835813046}
+{"call": 20803, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.9491216540336609, "best_so_far": -0.0064347474835813046}
+{"call": 20804, "smiles": "CC(C)C(NC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "score": -1.034571886062622, "best_so_far": -0.0064347474835813046}
+{"call": 20805, "smiles": "CC(C)[C@@H](NC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1", "score": -0.9679522514343262, "best_so_far": -0.0064347474835813046}
+{"call": 20806, "smiles": "CC(C)[C@H](NC(=O)c1ccc(F)cn1)c1cccc(Br)c1", "score": -0.8402162194252014, "best_so_far": -0.0064347474835813046}
+{"call": 20807, "smiles": "Cc1cc(C(=O)NC2(c3cccc(Cl)c3)CCCC2)on1", "score": -1.2117325067520142, "best_so_far": -0.0064347474835813046}
+{"call": 20808, "smiles": "Cc1ccc(C(=O)Nc2ccc(Br)cc2)c(S(C)(=O)=O)c1C", "score": -0.7610926628112793, "best_so_far": -0.0064347474835813046}
+{"call": 20809, "smiles": "Cc1ccccc1C(=O)N1CCC[C@@H](Oc2ccc(F)cc2)C1", "score": -1.1041128635406494, "best_so_far": -0.0064347474835813046}
+{"call": 20810, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8786389231681824, "best_so_far": -0.0064347474835813046}
+{"call": 20811, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6590323448181152, "best_so_far": -0.0064347474835813046}
+{"call": 20812, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1143852472305298, "best_so_far": -0.0064347474835813046}
+{"call": 20813, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0156692266464233, "best_so_far": -0.0064347474835813046}
+{"call": 20814, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846672058105469, "best_so_far": -0.0064347474835813046}
+{"call": 20815, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0238091945648193, "best_so_far": -0.0064347474835813046}
+{"call": 20816, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.107674479484558, "best_so_far": -0.0064347474835813046}
+{"call": 20817, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0065890550613403, "best_so_far": -0.0064347474835813046}
+{"call": 20818, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.129762053489685, "best_so_far": -0.0064347474835813046}
+{"call": 20819, "smiles": "OC(=NCCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)cc1", "score": -1.064216136932373, "best_so_far": -0.0064347474835813046}
+{"call": 20820, "smiles": "Cc1ccc(C(=O)NCc2ccc3oc(C)nc3c2)cc1", "score": -1.1583120822906494, "best_so_far": -0.0064347474835813046}
+{"call": 20821, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1", "score": -1.1151630878448486, "best_so_far": -0.0064347474835813046}
+{"call": 20822, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.2651276588439941, "best_so_far": -0.0064347474835813046}
+{"call": 20823, "smiles": "Nc1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)cc1", "score": -0.8215745091438293, "best_so_far": -0.0064347474835813046}
+{"call": 20824, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0627409219741821, "best_so_far": -0.0064347474835813046}
+{"call": 20825, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(C)c1", "score": -1.3459975719451904, "best_so_far": -0.0064347474835813046}
+{"call": 20826, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1cc2cnccc2s1", "score": -1.0947859287261963, "best_so_far": -0.0064347474835813046}
+{"call": 20827, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.2732850313186646, "best_so_far": -0.0064347474835813046}
+{"call": 20828, "smiles": "Cc1nn(C)c(C)c1CC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5740584135055542, "best_so_far": -0.0064347474835813046}
+{"call": 20829, "smiles": "Cc1nn(C)c(C)c1CC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4339553415775299, "best_so_far": -0.0064347474835813046}
+{"call": 20830, "smiles": "Cc1nn(C)c(C)c1CC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5284390449523926, "best_so_far": -0.0064347474835813046}
+{"call": 20831, "smiles": "Cc1nn(C)c(C)c1CC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.444503515958786, "best_so_far": -0.0064347474835813046}
+{"call": 20832, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4040308892726898, "best_so_far": -0.0064347474835813046}
+{"call": 20833, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.326861709356308, "best_so_far": -0.0064347474835813046}
+{"call": 20834, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c4cccnc34)CC2)cc1", "score": -0.488472580909729, "best_so_far": -0.0064347474835813046}
+{"call": 20835, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6007350087165833, "best_so_far": -0.0064347474835813046}
+{"call": 20836, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1O", "score": -0.9030474424362183, "best_so_far": -0.0064347474835813046}
+{"call": 20837, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.7175046801567078, "best_so_far": -0.0064347474835813046}
+{"call": 20838, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289202809333801, "best_so_far": -0.0064347474835813046}
+{"call": 20839, "smiles": "O=C(Cc1ccc(O)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8477922677993774, "best_so_far": -0.0064347474835813046}
+{"call": 20840, "smiles": "CN=S(C)(=O)c1cc(C(=O)Nc2ccc(F)cc2)ccc1C", "score": -1.0309947729110718, "best_so_far": -0.0064347474835813046}
+{"call": 20841, "smiles": "Cc1ccc(C(=O)Nc2ccc(F)cc2)c(S(N)(=O)=O)c1C", "score": -0.8023403286933899, "best_so_far": -0.0064347474835813046}
+{"call": 20842, "smiles": "Cc1ccc(C(=O)Nc2ccc(F)cc2)c(S(N)(=O)=O)c1C", "score": -0.8200243711471558, "best_so_far": -0.0064347474835813046}
+{"call": 20843, "smiles": "Cc1ccc(C(=O)Nc2ccc(Cl)cc2)c(S(C)(=O)=O)c1C", "score": -0.7837595343589783, "best_so_far": -0.0064347474835813046}
+{"call": 20844, "smiles": "Cc1nc(-c2ccc(NCc3ccc(Cl)cc3C)cc2)co1", "score": -0.9506120085716248, "best_so_far": -0.0064347474835813046}
+{"call": 20845, "smiles": "Cc1nc(-c2ccc(OCc3ccc(F)cc3N)cc2)cs1", "score": -0.8575034141540527, "best_so_far": -0.0064347474835813046}
+{"call": 20846, "smiles": "Cc1nc(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cs1", "score": -0.7147271633148193, "best_so_far": -0.0064347474835813046}
+{"call": 20847, "smiles": "Cc1nc(-c2ccc(NCc3ccc(Cl)cc3Cl)cc2)cs1", "score": -0.6183416247367859, "best_so_far": -0.0064347474835813046}
+{"call": 20848, "smiles": "Cc1nc2cc(CNC(=O)c3ccc(O)cc3)ccc2s1", "score": -0.9732572436332703, "best_so_far": -0.0064347474835813046}
+{"call": 20849, "smiles": "O=C(NCc1nc2ccc(Br)cc2[nH]1)c1ccc(F)cc1", "score": -0.7693079113960266, "best_so_far": -0.0064347474835813046}
+{"call": 20850, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)cc1", "score": -1.4566420316696167, "best_so_far": -0.0064347474835813046}
+{"call": 20851, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(O)cc3)cc2o1", "score": -1.196785807609558, "best_so_far": -0.0064347474835813046}
+{"call": 20852, "smiles": "Cc1ccc(C(=O)N[C@@H](c2cccc(F)c2)C(C)C)cc1", "score": -1.117585301399231, "best_so_far": -0.0064347474835813046}
+{"call": 20853, "smiles": "CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)c1cccc(Cl)c1", "score": -0.8794143199920654, "best_so_far": -0.0064347474835813046}
+{"call": 20854, "smiles": "CC[C@@H](NC(=O)c1ccc(C)cc1F)c1cccc(F)c1", "score": -0.9606838226318359, "best_so_far": -0.0064347474835813046}
+{"call": 20855, "smiles": "CC(C)[C@@H](NC(=O)c1ccc(N)cn1)c1cccc(F)c1", "score": -0.953997790813446, "best_so_far": -0.0064347474835813046}
+{"call": 20856, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8949515223503113, "best_so_far": -0.0064347474835813046}
+{"call": 20857, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.850212812423706, "best_so_far": -0.0064347474835813046}
+{"call": 20858, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8869675397872925, "best_so_far": -0.0064347474835813046}
+{"call": 20859, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8922033905982971, "best_so_far": -0.0064347474835813046}
+{"call": 20860, "smiles": "O=C(COc1ccccc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.3717656135559082, "best_so_far": -0.0064347474835813046}
+{"call": 20861, "smiles": "CC1(C)CC2(CCN(C(=O)c3ccc(N4CCOCC4)cc3)C2)C1", "score": -1.2308869361877441, "best_so_far": -0.0064347474835813046}
+{"call": 20862, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.9737450480461121, "best_so_far": -0.0064347474835813046}
+{"call": 20863, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)C1CCCc2ccccc21", "score": -0.7055732607841492, "best_so_far": -0.0064347474835813046}
+{"call": 20864, "smiles": "CC(C)(O)[C@H]1CCCN(C(=O)Nc2cc(Cl)ccc2Cl)C1", "score": -0.9077330231666565, "best_so_far": -0.0064347474835813046}
+{"call": 20865, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8445332050323486, "best_so_far": -0.0064347474835813046}
+{"call": 20866, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCC(Oc2ccccc2)CC1", "score": -1.1068899631500244, "best_so_far": -0.0064347474835813046}
+{"call": 20867, "smiles": "O=C(NC1CCC(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8706040382385254, "best_so_far": -0.0064347474835813046}
+{"call": 20868, "smiles": "Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)NCC(C)(C)O", "score": -0.9271676540374756, "best_so_far": -0.0064347474835813046}
+{"call": 20869, "smiles": "O=C(c1ccc(O)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.2484121322631836, "best_so_far": -0.0064347474835813046}
+{"call": 20870, "smiles": "NS(=O)(=O)c1ccc(CNCCc2ccccc2)cc1", "score": -1.593752384185791, "best_so_far": -0.0064347474835813046}
+{"call": 20871, "smiles": "O=C(NCc1ccc(O)cc1)N1CCCC2(CCCC2)C1", "score": -1.5453031063079834, "best_so_far": -0.0064347474835813046}
+{"call": 20872, "smiles": "CN1CCN(c2ccc(OCc3ccc(O)cc3)cc2)CC1", "score": -1.469313383102417, "best_so_far": -0.0064347474835813046}
+{"call": 20873, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(O)cc2)o1", "score": -1.4190099239349365, "best_so_far": -0.0064347474835813046}
+{"call": 20874, "smiles": "O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN(c2ccccc2F)C1", "score": -0.8833132982254028, "best_so_far": -0.0064347474835813046}
+{"call": 20875, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(F)cc2)cc1", "score": -1.3882708549499512, "best_so_far": -0.0064347474835813046}
+{"call": 20876, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0515692234039307, "best_so_far": -0.0064347474835813046}
+{"call": 20877, "smiles": "Cn1cc(CNC(=O)c2ccc(Br)cc2)c2ccccc21", "score": -0.9712769389152527, "best_so_far": -0.0064347474835813046}
+{"call": 20878, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(I)cc1F", "score": -0.937980592250824, "best_so_far": -0.0064347474835813046}
+{"call": 20879, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2479503154754639, "best_so_far": -0.0064347474835813046}
+{"call": 20880, "smiles": "Nc1nc(Br)ccc1C(=O)Nc1ccc(-c2cccnc2)cc1", "score": -0.7536974549293518, "best_so_far": -0.0064347474835813046}
+{"call": 20881, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -1.0386178493499756, "best_so_far": -0.0064347474835813046}
+{"call": 20882, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2661616802215576, "best_so_far": -0.0064347474835813046}
+{"call": 20883, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1", "score": -1.004526972770691, "best_so_far": -0.0064347474835813046}
+{"call": 20884, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9521287083625793, "best_so_far": -0.0064347474835813046}
+{"call": 20885, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(Br)cc3)CC2)s1", "score": -0.9638820290565491, "best_so_far": -0.0064347474835813046}
+{"call": 20886, "smiles": "O=C1CN(C(=O)c2ccc(Oc3ccccc3)cc2)CCN1", "score": -1.480065107345581, "best_so_far": -0.0064347474835813046}
+{"call": 20887, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2C(C)(C)O)c(C)n1", "score": -0.9983201026916504, "best_so_far": -0.0064347474835813046}
+{"call": 20888, "smiles": "CC(=O)c1ccc(NC(=O)CN2CCC(C)CC2)cc1", "score": -1.5033750534057617, "best_so_far": -0.0064347474835813046}
+{"call": 20889, "smiles": "C[C@@H]1CN(c2ccc(CSc3ccccc3)cc2)C[C@H](C)O1", "score": -1.4238672256469727, "best_so_far": -0.0064347474835813046}
+{"call": 20890, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccc2F)CC1", "score": -1.007609248161316, "best_so_far": -0.0064347474835813046}
+{"call": 20891, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.1331636905670166, "best_so_far": -0.0064347474835813046}
+{"call": 20892, "smiles": "CC(C)(C)C(=O)Nc1ccc(N2CCOC3(CCCCC3)C2)cc1", "score": -1.3565151691436768, "best_so_far": -0.0064347474835813046}
+{"call": 20893, "smiles": "CC[NH+]1CCN(c2ccc(NC(=O)C(C)(C)C)cc2)CC1", "score": -1.4550906419754028, "best_so_far": -0.0064347474835813046}
+{"call": 20894, "smiles": "NC(=O)C[C@@H](NC(=O)Cc1ccccc1)c1cccs1", "score": -1.557468295097351, "best_so_far": -0.0064347474835813046}
+{"call": 20895, "smiles": "Cc1ccc(CCC(=O)Nc2ccc3c(c2)OCCCO3)cc1Br", "score": -0.9786232709884644, "best_so_far": -0.0064347474835813046}
+{"call": 20896, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccn2)cc1", "score": -1.4958332777023315, "best_so_far": -0.0064347474835813046}
+{"call": 20897, "smiles": "c1ccc(-c2ccc(CN3CCC(c4nn[n-]n4)CC3)cc2)cc1", "score": -1.164868712425232, "best_so_far": -0.0064347474835813046}
+{"call": 20898, "smiles": "CC1CCC(NCc2ccc(-c3ccc(Cl)cc3)cc2)CC1", "score": -1.216718077659607, "best_so_far": -0.0064347474835813046}
+{"call": 20899, "smiles": "CC(C)(C)c1ccc(NC(=O)N2CCCC[C@H](O)C2)cc1", "score": -1.5243278741836548, "best_so_far": -0.0064347474835813046}
+{"call": 20900, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCO[C@@H](c2ccccc2F)C1", "score": -1.0415862798690796, "best_so_far": -0.0064347474835813046}
+{"call": 20901, "smiles": "Cc1cccc(-n2ccc(NC(=O)c3cc(C)no3)n2)c1", "score": -1.1832857131958008, "best_so_far": -0.0064347474835813046}
+{"call": 20902, "smiles": "C[NH+]1CCN(c2ccccc2NC(=O)[C@H]2CCCC[NH+]2C)CC1", "score": -1.0543811321258545, "best_so_far": -0.0064347474835813046}
+{"call": 20903, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ncncc1F", "score": -0.7888294458389282, "best_so_far": -0.0064347474835813046}
+{"call": 20904, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9628275036811829, "best_so_far": -0.0064347474835813046}
+{"call": 20905, "smiles": "Cc1cccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.340951681137085, "best_so_far": -0.0064347474835813046}
+{"call": 20906, "smiles": "C[C@H]1C[NH+](Cc2cccc(Br)c2)CCN1Cc1ccccc1", "score": -1.2666895389556885, "best_so_far": -0.0064347474835813046}
+{"call": 20907, "smiles": "C[C@H]1CN(C(=O)C2CC[NH+](CCc3ccccc3)CC2)CCO1", "score": -1.4734504222869873, "best_so_far": -0.0064347474835813046}
+{"call": 20908, "smiles": "Cc1ccccc1N1CCC[C@H](C(=O)Nc2ccc(O)cc2)C1", "score": -1.1508293151855469, "best_so_far": -0.0064347474835813046}
+{"call": 20909, "smiles": "O=C(Nc1ccc(C2CCCC2)cc1)c1cc2ccccc2o1", "score": -1.291939616203308, "best_so_far": -0.0064347474835813046}
+{"call": 20910, "smiles": "NC(c1ccc(NC(=O)N2CCCCC2)cc1)C(F)(F)F", "score": -1.0740514993667603, "best_so_far": -0.0064347474835813046}
+{"call": 20911, "smiles": "O=C(NC1CCCC1)N1CCC[C@H]1c1ccc(Cl)c(Br)c1", "score": -0.8652033805847168, "best_so_far": -0.0064347474835813046}
+{"call": 20912, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9386497735977173, "best_so_far": -0.0064347474835813046}
+{"call": 20913, "smiles": "[NH3+][C@H]1CCCCN(C(=O)C2CC[NH+](Cc3ccccc3)CC2)C1", "score": -1.347108244895935, "best_so_far": -0.0064347474835813046}
+{"call": 20914, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CCC([NH+]2CCOCC2)CC1", "score": -0.9035947322845459, "best_so_far": -0.0064347474835813046}
+{"call": 20915, "smiles": "O=C(N[C@@H]1CC12CCOCC2)N1CCC([NH+]2CCCCC2)CC1", "score": -1.3110060691833496, "best_so_far": -0.0064347474835813046}
+{"call": 20916, "smiles": "O=C(Nc1cccc(Br)c1)N1CCN(c2ccccc2F)CC1", "score": -0.892242431640625, "best_so_far": -0.0064347474835813046}
+{"call": 20917, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9006922245025635, "best_so_far": -0.0064347474835813046}
+{"call": 20918, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccccc3Cl)CC2)CC1", "score": -0.9966440200805664, "best_so_far": -0.0064347474835813046}
+{"call": 20919, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9846152067184448, "best_so_far": -0.0064347474835813046}
+{"call": 20920, "smiles": "O=C(Nc1cc(F)ccc1Cl)N1CCOC[C@H]1c1ccccc1", "score": -1.1102699041366577, "best_so_far": -0.0064347474835813046}
+{"call": 20921, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC([NH+]2CCOCC2)CC1", "score": -0.9674740433692932, "best_so_far": -0.0064347474835813046}
+{"call": 20922, "smiles": "Cc1ccc(O)c(C(=O)N[C@H]2CCCO[C@@H]2c2ccccc2)c1", "score": -1.2055414915084839, "best_so_far": -0.0064347474835813046}
+{"call": 20923, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1cc(O)ccc1F", "score": -1.0198125839233398, "best_so_far": -0.0064347474835813046}
+{"call": 20924, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.2629141807556152, "best_so_far": -0.0064347474835813046}
+{"call": 20925, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1Br", "score": -0.977106511592865, "best_so_far": -0.0064347474835813046}
+{"call": 20926, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -1.0798903703689575, "best_so_far": -0.0064347474835813046}
+{"call": 20927, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9394146800041199, "best_so_far": -0.0064347474835813046}
+{"call": 20928, "smiles": "O=C(Nc1ccc(C2CCCC2)cc1)N1Cc2ccccc2C1", "score": -1.15474271774292, "best_so_far": -0.0064347474835813046}
+{"call": 20929, "smiles": "O=C(N[C@H]1CCC[NH+]1C1CCCC1)c1ccc(F)c(F)c1", "score": -0.9523440003395081, "best_so_far": -0.0064347474835813046}
+{"call": 20930, "smiles": "O=C(NC1CC[NH+](C2CCCC2)CC1)c1ccc2cc[nH]c2c1", "score": -1.1762369871139526, "best_so_far": -0.0064347474835813046}
+{"call": 20931, "smiles": "O=C(N[C@@H]1CCC[C@@H]1C1CCCC1)c1ccc(F)c(Br)c1", "score": -0.7771771550178528, "best_so_far": -0.0064347474835813046}
+{"call": 20932, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2cccc(F)c2)CC1", "score": -1.1030827760696411, "best_so_far": -0.0064347474835813046}
+{"call": 20933, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9833124279975891, "best_so_far": -0.0064347474835813046}
+{"call": 20934, "smiles": "O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2F)CC1", "score": -0.9954416155815125, "best_so_far": -0.0064347474835813046}
+{"call": 20935, "smiles": "C[C@@H]1CN(C(=O)NCCCc2cccc(Br)c2)C[C@@H](C)O1", "score": -1.3756792545318604, "best_so_far": -0.0064347474835813046}
+{"call": 20936, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9046667814254761, "best_so_far": -0.0064347474835813046}
+{"call": 20937, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9568974375724792, "best_so_far": -0.0064347474835813046}
+{"call": 20938, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9224507808685303, "best_so_far": -0.0064347474835813046}
+{"call": 20939, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0187197923660278, "best_so_far": -0.0064347474835813046}
+{"call": 20940, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.7916519045829773, "best_so_far": -0.0064347474835813046}
+{"call": 20941, "smiles": "O=C(c1ccc(F)cc1Br)N1CCC(C[NH+]2CCOCC2)CC1", "score": -0.8964191675186157, "best_so_far": -0.0064347474835813046}
+{"call": 20942, "smiles": "O=C(Nc1cc(Cl)ccc1O)N1CCC([NH+]2CCOCC2)CC1", "score": -1.03239905834198, "best_so_far": -0.0064347474835813046}
+{"call": 20943, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)c(F)c1", "score": -1.0538816452026367, "best_so_far": -0.0064347474835813046}
+{"call": 20944, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.156558871269226, "best_so_far": -0.0064347474835813046}
+{"call": 20945, "smiles": "Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCC[NH+]3C)cc2)n1", "score": -0.8829721212387085, "best_so_far": -0.0064347474835813046}
+{"call": 20946, "smiles": "Nc1cc(Br)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -0.9726977944374084, "best_so_far": -0.0064347474835813046}
+{"call": 20947, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.0840970277786255, "best_so_far": -0.0064347474835813046}
+{"call": 20948, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382989883422852, "best_so_far": -0.0064347474835813046}
+{"call": 20949, "smiles": "Cc1ccc(NC(=O)[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.228723168373108, "best_so_far": -0.0064347474835813046}
+{"call": 20950, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(Br)cc1", "score": -0.9491782188415527, "best_so_far": -0.0064347474835813046}
+{"call": 20951, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1609294414520264, "best_so_far": -0.0064347474835813046}
+{"call": 20952, "smiles": "Cc1cc(N)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.1595584154129028, "best_so_far": -0.0064347474835813046}
+{"call": 20953, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.8986850380897522, "best_so_far": -0.0064347474835813046}
+{"call": 20954, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.9640334248542786, "best_so_far": -0.0064347474835813046}
+{"call": 20955, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.9412245154380798, "best_so_far": -0.0064347474835813046}
+{"call": 20956, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C2CCCC2)cc1F", "score": -0.9681624174118042, "best_so_far": -0.0064347474835813046}
+{"call": 20957, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C2CCCC2)cc1Cl", "score": -0.9846211671829224, "best_so_far": -0.0064347474835813046}
+{"call": 20958, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C2CCCC2)ccc1O", "score": -1.1165812015533447, "best_so_far": -0.0064347474835813046}
+{"call": 20959, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C2CCCC2)cc1O", "score": -1.1144301891326904, "best_so_far": -0.0064347474835813046}
+{"call": 20960, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)c(O)c1", "score": -1.148119568824768, "best_so_far": -0.0064347474835813046}
+{"call": 20961, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)c(F)c1", "score": -0.9696471095085144, "best_so_far": -0.0064347474835813046}
+{"call": 20962, "smiles": "O=C(c1ccc(O)cc1O)N1CCC(C[NH+]2CCCCC2)CC1", "score": -1.2682857513427734, "best_so_far": -0.0064347474835813046}
+{"call": 20963, "smiles": "O=C(c1ccc(Cl)cc1O)N1CCC(OC2CCCCC2)CC1", "score": -1.0371453762054443, "best_so_far": -0.0064347474835813046}
+{"call": 20964, "smiles": "Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCC[NH+]3C)cc2)n1", "score": -0.8723722100257874, "best_so_far": -0.0064347474835813046}
+{"call": 20965, "smiles": "Cc1nc(C)n(-c2ccc(NC(=O)[C@@H]3CCCC[C@H]3F)cc2)n1", "score": -0.6313520073890686, "best_so_far": -0.0064347474835813046}
+{"call": 20966, "smiles": "Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCC[C@H]3[NH3+])cc2)n1", "score": -0.8463102579116821, "best_so_far": -0.0064347474835813046}
+{"call": 20967, "smiles": "Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C)cc2)n1", "score": -0.8443899154663086, "best_so_far": -0.0064347474835813046}
+{"call": 20968, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCC(C[NH+]2CCOCC2)CC1", "score": -0.9117746353149414, "best_so_far": -0.0064347474835813046}
+{"call": 20969, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(C[NH+]2CCOCC2)CC1", "score": -0.9831048846244812, "best_so_far": -0.0064347474835813046}
+{"call": 20970, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)c(F)c1", "score": -1.0693110227584839, "best_so_far": -0.0064347474835813046}
+{"call": 20971, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC(C[NH+]2CCOCC2)CC1", "score": -1.1569842100143433, "best_so_far": -0.0064347474835813046}
+{"call": 20972, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1Cl", "score": -1.0001083612442017, "best_so_far": -0.0064347474835813046}
+{"call": 20973, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.9843626618385315, "best_so_far": -0.0064347474835813046}
+{"call": 20974, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9713126420974731, "best_so_far": -0.0064347474835813046}
+{"call": 20975, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0775960683822632, "best_so_far": -0.0064347474835813046}
+{"call": 20976, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9934231042861938, "best_so_far": -0.0064347474835813046}
+{"call": 20977, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0476073026657104, "best_so_far": -0.0064347474835813046}
+{"call": 20978, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.970247209072113, "best_so_far": -0.0064347474835813046}
+{"call": 20979, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.251717448234558, "best_so_far": -0.0064347474835813046}
+{"call": 20980, "smiles": "O=C(Nc1ccccc1Cl)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8959148526191711, "best_so_far": -0.0064347474835813046}
+{"call": 20981, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9180470705032349, "best_so_far": -0.0064347474835813046}
+{"call": 20982, "smiles": "O=C(Nc1ccc(O)cc1)N1CCC(c2ccccc2F)CC1", "score": -1.202610969543457, "best_so_far": -0.0064347474835813046}
+{"call": 20983, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1681127548217773, "best_so_far": -0.0064347474835813046}
+{"call": 20984, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)nc1", "score": -0.976775050163269, "best_so_far": -0.0064347474835813046}
+{"call": 20985, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.998045802116394, "best_so_far": -0.0064347474835813046}
+{"call": 20986, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.9053727984428406, "best_so_far": -0.0064347474835813046}
+{"call": 20987, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -0.9296227693557739, "best_so_far": -0.0064347474835813046}
+{"call": 20988, "smiles": "Cc1ccc(COc2ccc(-c3ccc(N)cc3)cc2)cc1", "score": -1.3714604377746582, "best_so_far": -0.0064347474835813046}
+{"call": 20989, "smiles": "Cc1cc(NC(=O)CN2CC[NH+](C(C)C)CC2)ccc1Cl", "score": -1.0014034509658813, "best_so_far": -0.0064347474835813046}
+{"call": 20990, "smiles": "CC(O)=Nc1ccc(C(=O)N2CCC(c3ccccc3)CC2)c(F)c1", "score": -0.8378141522407532, "best_so_far": -0.0064347474835813046}
+{"call": 20991, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0924235582351685, "best_so_far": -0.0064347474835813046}
+{"call": 20992, "smiles": "c1ccc(C[NH+]2CCN(c3nnc(-c4ccccc4)o3)CC2)cc1", "score": -1.305789828300476, "best_so_far": -0.0064347474835813046}
+{"call": 20993, "smiles": "Cc1ccc(OC2CC[NH+](Cc3ccc(I)cc3)CC2)cc1", "score": -1.3231045007705688, "best_so_far": -0.0064347474835813046}
+{"call": 20994, "smiles": "COc1ccc(CNC(=O)C2(O)CCCC2)cc1", "score": -1.6842087507247925, "best_so_far": -0.0064347474835813046}
+{"call": 20995, "smiles": "CCCCC(=O)N1CCN(C(=O)Nc2ccc(C)cc2)CC1", "score": -1.3808430433273315, "best_so_far": -0.0064347474835813046}
+{"call": 20996, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1192141771316528, "best_so_far": -0.0064347474835813046}
+{"call": 20997, "smiles": "Cc1ccc(F)c(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c1", "score": -1.1511520147323608, "best_so_far": -0.0064347474835813046}
+{"call": 20998, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1", "score": -0.9912295341491699, "best_so_far": -0.0064347474835813046}
+{"call": 20999, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)nc2)cc1", "score": -1.2622557878494263, "best_so_far": -0.0064347474835813046}
+{"call": 21000, "smiles": "C[C@H]1C[NH+](Cc2ccc(I)cc2)CCN1Cc1ccccc1", "score": -1.2444814443588257, "best_so_far": -0.0064347474835813046}
+{"call": 21001, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@H]1[NH+]1CCOCC1", "score": -0.9726073145866394, "best_so_far": -0.0064347474835813046}
+{"call": 21002, "smiles": "C[C@@H]1C[C@@H](C)CN(C(=O)CNC(=O)c2ccccc2)C1", "score": -1.4396209716796875, "best_so_far": -0.0064347474835813046}
+{"call": 21003, "smiles": "COc1ccc(C(=O)N2CCOC[C@@H]2c2ccc(Cl)cc2)cc1", "score": -1.2146296501159668, "best_so_far": -0.0064347474835813046}
+{"call": 21004, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9814558625221252, "best_so_far": -0.0064347474835813046}
+{"call": 21005, "smiles": "O=C(c1ccco1)N1[C@H]2CC[C@H]1CN(c1ccc(F)c(F)c1)CC2", "score": -0.5404137969017029, "best_so_far": -0.0064347474835813046}
+{"call": 21006, "smiles": "C[NH+]1CCC(C(=O)Nc2ccc(-c3ccccc3O)cc2)CC1", "score": -1.1540054082870483, "best_so_far": -0.0064347474835813046}
+{"call": 21007, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382932662963867, "best_so_far": -0.0064347474835813046}
+{"call": 21008, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(O)cc1", "score": -1.4768922328948975, "best_so_far": -0.0064347474835813046}
+{"call": 21009, "smiles": "C[C@]1(NC(=O)c2ccccc2)CCN(c2ccccc2)C1=O", "score": -1.3900066614151, "best_so_far": -0.0064347474835813046}
+{"call": 21010, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(O)cc2)cc1", "score": -1.5168079137802124, "best_so_far": -0.0064347474835813046}
+{"call": 21011, "smiles": "Cc1ccc(CC2CCN(C(=O)c3ncccc3O)CC2)cc1", "score": -1.1833559274673462, "best_so_far": -0.0064347474835813046}
+{"call": 21012, "smiles": "CC(C)[C@@H]1CCCC[NH+]1CC(=O)Nc1ccc(Cl)c(Br)c1", "score": -0.7226200103759766, "best_so_far": -0.0064347474835813046}
+{"call": 21013, "smiles": "CC1(C)CCC(NC(=O)N2CCC(C(=O)[O-])CC2)CC1", "score": -1.296247124671936, "best_so_far": -0.0064347474835813046}
+{"call": 21014, "smiles": "CCC[C@H]1CCCCN1C(=O)Nc1ccc(OC)cc1", "score": -1.549902081489563, "best_so_far": -0.0064347474835813046}
+{"call": 21015, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2Br)CC1", "score": -1.0434788465499878, "best_so_far": -0.0064347474835813046}
+{"call": 21016, "smiles": "CN1CCN(c2ccc(OCc3ccc(Cl)cc3)cc2)CC1", "score": -1.2665222883224487, "best_so_far": -0.0064347474835813046}
+{"call": 21017, "smiles": "Cc1cc(Br)ccc1OCc1nc(-c2ccc(F)cc2)no1", "score": -0.8837180733680725, "best_so_far": -0.0064347474835813046}
+{"call": 21018, "smiles": "Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1Cl", "score": -1.3701086044311523, "best_so_far": -0.0064347474835813046}
+{"call": 21019, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.926188588142395, "best_so_far": -0.0064347474835813046}
+{"call": 21020, "smiles": "CCC(=O)[C@@H]1CCCN1C(=O)c1ccc(-n2cccn2)cc1", "score": -1.1161497831344604, "best_so_far": -0.0064347474835813046}
+{"call": 21021, "smiles": "CN(C(=O)c1ccc2[nH]ccc2c1)[C@@H]1CCC[C@H]1c1cccs1", "score": -0.8635537028312683, "best_so_far": -0.0064347474835813046}
+{"call": 21022, "smiles": "C[C@@H]1CCCCN1C(=O)[C@H]1CCCN1C(=O)Cc1cccs1", "score": -1.0467578172683716, "best_so_far": -0.0064347474835813046}
+{"call": 21023, "smiles": "CCOc1ccc(C(=O)NN=C(O)CC2CCCCC2)cc1", "score": -1.5284826755523682, "best_so_far": -0.0064347474835813046}
+{"call": 21024, "smiles": "Cc1cccc(NC(=O)CCc2ccc(-c3nn[n-]n3)cc2)c1", "score": -1.236953854560852, "best_so_far": -0.0064347474835813046}
+{"call": 21025, "smiles": "CCc1ccccc1OCC(O)=NNC(=O)c1ccccc1", "score": -1.5297151803970337, "best_so_far": -0.0064347474835813046}
+{"call": 21026, "smiles": "CCOc1ccccc1C(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -1.4149221181869507, "best_so_far": -0.0064347474835813046}
+{"call": 21027, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6177266240119934, "best_so_far": -0.0064347474835813046}
+{"call": 21028, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccn3)CC2)c(C)c1", "score": -0.9885427355766296, "best_so_far": -0.0064347474835813046}
+{"call": 21029, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.42832696437835693, "best_so_far": -0.0064347474835813046}
+{"call": 21030, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5240270495414734, "best_so_far": -0.0064347474835813046}
+{"call": 21031, "smiles": "C[NH+]1CCC[C@@H]([NH2+]Cc2nc(-c3ccc(Br)cc3)no2)CC1", "score": -0.9755592942237854, "best_so_far": -0.0064347474835813046}
+{"call": 21032, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2540465593338013, "best_so_far": -0.0064347474835813046}
+{"call": 21033, "smiles": "CN(Cc1nc(-c2ccc(F)cc2)no1)c1ccc(Cl)cc1", "score": -0.8971900343894958, "best_so_far": -0.0064347474835813046}
+{"call": 21034, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)on1", "score": -1.10940682888031, "best_so_far": -0.0064347474835813046}
+{"call": 21035, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(Cl)c1", "score": -0.9694172739982605, "best_so_far": -0.0064347474835813046}
+{"call": 21036, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(F)c2)no1", "score": -1.355932354927063, "best_so_far": -0.0064347474835813046}
+{"call": 21037, "smiles": "Cc1ccc(C(=O)N[C@H]2CCOC[C@H]2c2ccccc2)c(C)n1", "score": -1.0032223463058472, "best_so_far": -0.0064347474835813046}
+{"call": 21038, "smiles": "O=C(NC[C@@H](O)Cc1cccc(Cl)c1)c1ccc(Br)cc1", "score": -1.2008627653121948, "best_so_far": -0.0064347474835813046}
+{"call": 21039, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.2098760604858398, "best_so_far": -0.0064347474835813046}
+{"call": 21040, "smiles": "O=C(N[C@@H]1CCN(C2CCCCC2)C1=O)c1ccc(Cl)cc1", "score": -0.956636905670166, "best_so_far": -0.0064347474835813046}
+{"call": 21041, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2C)cc1", "score": -1.2031078338623047, "best_so_far": -0.0064347474835813046}
+{"call": 21042, "smiles": "Cc1ccccc1C(=O)N1CCCC[C@@H]1Cc1ccc(Br)cc1", "score": -0.939175546169281, "best_so_far": -0.0064347474835813046}
+{"call": 21043, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.2588204145431519, "best_so_far": -0.0064347474835813046}
+{"call": 21044, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.8353019952774048, "best_so_far": -0.0064347474835813046}
+{"call": 21045, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -0.9598374962806702, "best_so_far": -0.0064347474835813046}
+{"call": 21046, "smiles": "O=C(Nc1cc(Cl)ccc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.8623278141021729, "best_so_far": -0.0064347474835813046}
+{"call": 21047, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9713679552078247, "best_so_far": -0.0064347474835813046}
+{"call": 21048, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(Cl)cc1", "score": -0.948597252368927, "best_so_far": -0.0064347474835813046}
+{"call": 21049, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9553177356719971, "best_so_far": -0.0064347474835813046}
+{"call": 21050, "smiles": "Cc1ccc([C@@H]2OCC[C@@H]2NC(=O)c2ccc(C)o2)cc1", "score": -1.3770090341567993, "best_so_far": -0.0064347474835813046}
+{"call": 21051, "smiles": "Cc1c(F)cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1F", "score": -0.3600922226905823, "best_so_far": -0.0064347474835813046}
+{"call": 21052, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.38076746463775635, "best_so_far": -0.0064347474835813046}
+{"call": 21053, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8080205321311951, "best_so_far": -0.0064347474835813046}
+{"call": 21054, "smiles": "O=C([C@@H]1CCc2cc(O)ccc2C1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5928558707237244, "best_so_far": -0.0064347474835813046}
+{"call": 21055, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5000497102737427, "best_so_far": -0.0064347474835813046}
+{"call": 21056, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1O", "score": -0.5838539600372314, "best_so_far": -0.0064347474835813046}
+{"call": 21057, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2n1", "score": -0.6383220553398132, "best_so_far": -0.0064347474835813046}
+{"call": 21058, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4418870210647583, "best_so_far": -0.0064347474835813046}
+{"call": 21059, "smiles": "O=C(c1ccc2cc([O-])ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5348151326179504, "best_so_far": -0.0064347474835813046}
+{"call": 21060, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.45103684067726135, "best_so_far": -0.0064347474835813046}
+{"call": 21061, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3982728123664856, "best_so_far": -0.0064347474835813046}
+{"call": 21062, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4165525436401367, "best_so_far": -0.0064347474835813046}
+{"call": 21063, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.8293458223342896, "best_so_far": -0.0064347474835813046}
+{"call": 21064, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9597936272621155, "best_so_far": -0.0064347474835813046}
+{"call": 21065, "smiles": "CC(C)(CNC(=O)c1ccc(N)cc1)c1ccc(Cl)cc1", "score": -1.1402395963668823, "best_so_far": -0.0064347474835813046}
+{"call": 21066, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc([O-])cc1", "score": -1.3968852758407593, "best_so_far": -0.0064347474835813046}
+{"call": 21067, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.1486066579818726, "best_so_far": -0.0064347474835813046}
+{"call": 21068, "smiles": "C[NH+]1CCC(NC(=O)N2CCC[C@H](c3ccc(F)cc3)C2)CC1", "score": -1.0897157192230225, "best_so_far": -0.0064347474835813046}
+{"call": 21069, "smiles": "O=C(N[C@@H]1CCC[C@H](F)C1)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.8899903893470764, "best_so_far": -0.0064347474835813046}
+{"call": 21070, "smiles": "O=C(Nc1cc(F)ccc1Br)[C@H]1CCCN(c2ccccc2)C1", "score": -0.958591878414154, "best_so_far": -0.0064347474835813046}
+{"call": 21071, "smiles": "CN(C(=O)c1ccc2[nH]ccc2c1)[C@@H]1CCC[C@@H]1c1cccs1", "score": -0.8318638205528259, "best_so_far": -0.0064347474835813046}
+{"call": 21072, "smiles": "C[C@H](c1cccs1)[C@@H]1CCCN1C(=O)c1cc2ccccc2o1", "score": -0.9162551164627075, "best_so_far": -0.0064347474835813046}
+{"call": 21073, "smiles": "CCC(=O)c1ccc(C(=O)N2CCC[C@H]2c2cccs2)cc1", "score": -1.0952259302139282, "best_so_far": -0.0064347474835813046}
+{"call": 21074, "smiles": "CCc1nc2cc(C(=O)N3CCC[C@H]3c3cccs3)ccc2o1", "score": -0.9340406060218811, "best_so_far": -0.0064347474835813046}
+{"call": 21075, "smiles": "Fc1ccc(OCc2nc(-c3ccc(Cl)cc3F)no2)cc1", "score": -0.8437083959579468, "best_so_far": -0.0064347474835813046}
+{"call": 21076, "smiles": "Cc1cc(Cl)ccc1-c1noc(COc2ccc(Cl)cc2)n1", "score": -0.8370169997215271, "best_so_far": -0.0064347474835813046}
+{"call": 21077, "smiles": "Fc1ccc(OCc2nc(-c3ccc(F)cc3F)no2)cc1", "score": -0.9061954021453857, "best_so_far": -0.0064347474835813046}
+{"call": 21078, "smiles": "NS(=O)(=O)c1ccc(-c2noc(Cc3ccc(F)cc3)n2)cc1", "score": -1.0277398824691772, "best_so_far": -0.0064347474835813046}
+{"call": 21079, "smiles": "Nc1cccnc1C(=O)N1CCCC[C@H]1Cc1ccc(F)cc1", "score": -0.8836230039596558, "best_so_far": -0.0064347474835813046}
+{"call": 21080, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCCC[C@H]1Cc1ccccc1", "score": -0.9040582180023193, "best_so_far": -0.0064347474835813046}
+{"call": 21081, "smiles": "Nc1ccc(C(=O)N2CCCCC2Cc2ccccc2Cl)cc1", "score": -0.9941770434379578, "best_so_far": -0.0064347474835813046}
+{"call": 21082, "smiles": "O=C(c1ccccc1F)N1CCCC[C@@H]1Cc1ccc(F)cc1", "score": -1.0550028085708618, "best_so_far": -0.0064347474835813046}
+{"call": 21083, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4833862781524658, "best_so_far": -0.0064347474835813046}
+{"call": 21084, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.41325002908706665, "best_so_far": -0.0064347474835813046}
+{"call": 21085, "smiles": "Cc1c(F)cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1F", "score": -0.35320788621902466, "best_so_far": -0.0064347474835813046}
+{"call": 21086, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3242395520210266, "best_so_far": -0.0064347474835813046}
+{"call": 21087, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.5304677486419678, "best_so_far": -0.0064347474835813046}
+{"call": 21088, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5126708745956421, "best_so_far": -0.0064347474835813046}
+{"call": 21089, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.37567517161369324, "best_so_far": -0.0064347474835813046}
+{"call": 21090, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.806568443775177, "best_so_far": -0.0064347474835813046}
+{"call": 21091, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4741264879703522, "best_so_far": -0.0064347474835813046}
+{"call": 21092, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5285139679908752, "best_so_far": -0.0064347474835813046}
+{"call": 21093, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40651366114616394, "best_so_far": -0.0064347474835813046}
+{"call": 21094, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5417410731315613, "best_so_far": -0.0064347474835813046}
+{"call": 21095, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.7156501412391663, "best_so_far": -0.0064347474835813046}
+{"call": 21096, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)nc2c1", "score": -0.4351031184196472, "best_so_far": -0.0064347474835813046}
+{"call": 21097, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2n1", "score": -0.4326644837856293, "best_so_far": -0.0064347474835813046}
+{"call": 21098, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5195758938789368, "best_so_far": -0.0064347474835813046}
+{"call": 21099, "smiles": "O=C(c1cnc2cc(F)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5013830661773682, "best_so_far": -0.0064347474835813046}
+{"call": 21100, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2n1", "score": -0.5075505971908569, "best_so_far": -0.0064347474835813046}
+{"call": 21101, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5316093564033508, "best_so_far": -0.0064347474835813046}
+{"call": 21102, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.589961588382721, "best_so_far": -0.0064347474835813046}
+{"call": 21103, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547364950180054, "best_so_far": -0.0064347474835813046}
+{"call": 21104, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4154607355594635, "best_so_far": -0.0064347474835813046}
+{"call": 21105, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7681843042373657, "best_so_far": -0.0064347474835813046}
+{"call": 21106, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39826133847236633, "best_so_far": -0.0064347474835813046}
+{"call": 21107, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc2c1", "score": -0.46071872115135193, "best_so_far": -0.0064347474835813046}
+{"call": 21108, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5354562401771545, "best_so_far": -0.0064347474835813046}
+{"call": 21109, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8600738048553467, "best_so_far": -0.0064347474835813046}
+{"call": 21110, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.41507774591445923, "best_so_far": -0.0064347474835813046}
+{"call": 21111, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5138807892799377, "best_so_far": -0.0064347474835813046}
+{"call": 21112, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8301530480384827, "best_so_far": -0.0064347474835813046}
+{"call": 21113, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCCC4)CC2)cc1", "score": -0.7517253160476685, "best_so_far": -0.0064347474835813046}
+{"call": 21114, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.5958936810493469, "best_so_far": -0.0064347474835813046}
+{"call": 21115, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589155912399292, "best_so_far": -0.0064347474835813046}
+{"call": 21116, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(F)cc2)C1", "score": -1.422853708267212, "best_so_far": -0.0064347474835813046}
+{"call": 21117, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0739445686340332, "best_so_far": -0.0064347474835813046}
+{"call": 21118, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.185243010520935, "best_so_far": -0.0064347474835813046}
+{"call": 21119, "smiles": "Cc1cc(C)cc(CNC(=O)[C@@H](O)Cc2ccccc2)c1", "score": -1.5751667022705078, "best_so_far": -0.0064347474835813046}
+{"call": 21120, "smiles": "O=S1(=O)CC[C@H]([NH2+]Cc2nnc(-c3ccccc3)o2)C1", "score": -1.5439060926437378, "best_so_far": -0.0064347474835813046}
+{"call": 21121, "smiles": "Cc1nc(C)c(C(=O)NC2CC(c3cccc(F)c3)C2)o1", "score": -1.0177719593048096, "best_so_far": -0.0064347474835813046}
+{"call": 21122, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Cl)c2)cc1", "score": -1.517642617225647, "best_so_far": -0.0064347474835813046}
+{"call": 21123, "smiles": "Cc1cccnc1C(=O)Nc1cccc(N2CC[NH+](C)CC2)c1", "score": -1.113782286643982, "best_so_far": -0.0064347474835813046}
+{"call": 21124, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0734158754348755, "best_so_far": -0.0064347474835813046}
+{"call": 21125, "smiles": "Cn1cc(SCC(=O)NCC2CCCCC2)cn1", "score": -1.592381477355957, "best_so_far": -0.0064347474835813046}
+{"call": 21126, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)n1", "score": -0.9603720903396606, "best_so_far": -0.0064347474835813046}
+{"call": 21127, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8111584186553955, "best_so_far": -0.0064347474835813046}
+{"call": 21128, "smiles": "C[NH+]1CCC[C@H](CNC(=O)Cc2ccc3c(c2)OCO3)C1", "score": -1.45905601978302, "best_so_far": -0.0064347474835813046}
+{"call": 21129, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(C(=O)[O-])cc2)C[C@H](C)O1", "score": -1.4507555961608887, "best_so_far": -0.0064347474835813046}
+{"call": 21130, "smiles": "O=C(Cc1ccccc1Cl)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.3090107440948486, "best_so_far": -0.0064347474835813046}
+{"call": 21131, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(O)c3)CC2)cc1", "score": -1.1929168701171875, "best_so_far": -0.0064347474835813046}
+{"call": 21132, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)cc1", "score": -1.3588982820510864, "best_so_far": -0.0064347474835813046}
+{"call": 21133, "smiles": "COc1ccc(C(=O)NCc2ccc(Br)s2)cc1", "score": -1.515030026435852, "best_so_far": -0.0064347474835813046}
+{"call": 21134, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Br)CC2)cc1", "score": -1.0513969659805298, "best_so_far": -0.0064347474835813046}
+{"call": 21135, "smiles": "O=C(NC[C@@H]1CC12CCC2)c1ccc2cc(Cl)ccc2n1", "score": -0.8518475890159607, "best_so_far": -0.0064347474835813046}
+{"call": 21136, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9446414113044739, "best_so_far": -0.0064347474835813046}
+{"call": 21137, "smiles": "C[C@@H](Oc1cccc(Br)c1)C(=O)N[C@@H]1CCC12CCCC2", "score": -1.3397883176803589, "best_so_far": -0.0064347474835813046}
+{"call": 21138, "smiles": "CC(C)C[C@H](C(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1", "score": -0.8591374754905701, "best_so_far": -0.0064347474835813046}
+{"call": 21139, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8281423449516296, "best_so_far": -0.0064347474835813046}
+{"call": 21140, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.10673189163208, "best_so_far": -0.0064347474835813046}
+{"call": 21141, "smiles": "C[C@H]1CN(Cc2ccc(C[NH+]3CCCCC3)cc2)CC[NH+]1C", "score": -1.3583970069885254, "best_so_far": -0.0064347474835813046}
+{"call": 21142, "smiles": "O=C(c1ccccc1)N1CC[S+]([O-])[C@H](Cc2ccccc2)C1", "score": -1.4219034910202026, "best_so_far": -0.0064347474835813046}
+{"call": 21143, "smiles": "O=C(Cc1cccc(Br)c1)NC[C@@H](O)c1ccc(F)cc1", "score": -1.433746576309204, "best_so_far": -0.0064347474835813046}
+{"call": 21144, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC[C@@H](N2CCCC2=O)C1", "score": -0.9874434471130371, "best_so_far": -0.0064347474835813046}
+{"call": 21145, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CC1)c1conc1-c1ccc(Cl)cc1", "score": -0.8617470860481262, "best_so_far": -0.0064347474835813046}
+{"call": 21146, "smiles": "O=C(Cc1ccccc1F)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.3918508291244507, "best_so_far": -0.0064347474835813046}
+{"call": 21147, "smiles": "Clc1ccc(CNc2ccc(N3CCOCC3)nc2)cc1Cl", "score": -1.0096445083618164, "best_so_far": -0.0064347474835813046}
+{"call": 21148, "smiles": "O=C1Cc2cc(C(=O)NCC3CCOCC3)ccc2N1", "score": -1.4234378337860107, "best_so_far": -0.0064347474835813046}
+{"call": 21149, "smiles": "Cc1ncc(NCC2CCCCC2)c(-c2ccc(Br)cc2)n1", "score": -0.8568565249443054, "best_so_far": -0.0064347474835813046}
+{"call": 21150, "smiles": "Cc1ccc(CNC2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.2515513896942139, "best_so_far": -0.0064347474835813046}
+{"call": 21151, "smiles": "Cc1ncccc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9230678677558899, "best_so_far": -0.0064347474835813046}
+{"call": 21152, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "score": -1.0741214752197266, "best_so_far": -0.0064347474835813046}
+{"call": 21153, "smiles": "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(F)cc1", "score": -0.6618826389312744, "best_so_far": -0.0064347474835813046}
+{"call": 21154, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.11662757396698, "best_so_far": -0.0064347474835813046}
+{"call": 21155, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.9812985062599182, "best_so_far": -0.0064347474835813046}
+{"call": 21156, "smiles": "Nc1cc(F)ccc1C(=O)N[C@H]1CCCN(c2ccccc2)C1", "score": -0.9410129189491272, "best_so_far": -0.0064347474835813046}
+{"call": 21157, "smiles": "C[NH+]1CCC(NC(=O)[C@H]2CCCN(c3ccccc3Cl)C2)CC1", "score": -0.9039682149887085, "best_so_far": -0.0064347474835813046}
+{"call": 21158, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(Br)cc2)cn1", "score": -1.0890491008758545, "best_so_far": -0.0064347474835813046}
+{"call": 21159, "smiles": "O=C(c1ccccc1)N1CCN(C[C@@H](O)c2ccccc2)CC1", "score": -1.4822050333023071, "best_so_far": -0.0064347474835813046}
+{"call": 21160, "smiles": "CC(C)(N)c1nc(-c2ccc(Oc3ccccc3)cc2)no1", "score": -1.2531524896621704, "best_so_far": -0.0064347474835813046}
+{"call": 21161, "smiles": "c1ccc(CN2CCC(c3nc(-c4ccccc4)no3)CC2)cc1", "score": -1.2591686248779297, "best_so_far": -0.0064347474835813046}
+{"call": 21162, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1", "score": -1.2823833227157593, "best_so_far": -0.0064347474835813046}
+{"call": 21163, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)nc1", "score": -0.9792497158050537, "best_so_far": -0.0064347474835813046}
+{"call": 21164, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2s1", "score": -0.8621577620506287, "best_so_far": -0.0064347474835813046}
+{"call": 21165, "smiles": "C[NH+](C)[C@H]1CCCN(C(=O)c2ccc(C3CCOCC3)cc2)C1", "score": -1.132481575012207, "best_so_far": -0.0064347474835813046}
+{"call": 21166, "smiles": "[NH3+][C@@H]1CCC[C@H](NC(=O)c2ccc(CC(F)(F)F)cc2)C1", "score": -1.0360426902770996, "best_so_far": -0.0064347474835813046}
+{"call": 21167, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3cccc(F)c3)s2)on1", "score": -0.8541905283927917, "best_so_far": -0.0064347474835813046}
+{"call": 21168, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565173625946045, "best_so_far": -0.0064347474835813046}
+{"call": 21169, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)C1", "score": -1.087251901626587, "best_so_far": -0.0064347474835813046}
+{"call": 21170, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1I", "score": -0.774015486240387, "best_so_far": -0.0064347474835813046}
+{"call": 21171, "smiles": "O=C(CCc1ccccc1)NS(=O)(=O)[C@@H]1CCOc2ccccc21", "score": -1.4328186511993408, "best_so_far": -0.0064347474835813046}
+{"call": 21172, "smiles": "C[NH+]1CC[C@@H](NC(=O)NCCc2ccccc2)C1", "score": -1.6814037561416626, "best_so_far": -0.0064347474835813046}
+{"call": 21173, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.032651662826538, "best_so_far": -0.0064347474835813046}
+{"call": 21174, "smiles": "CC1(C)CN(C(=O)NC2CC(c3ccccc3)C2)CCO1", "score": -1.5355626344680786, "best_so_far": -0.0064347474835813046}
+{"call": 21175, "smiles": "CC(C)[C@H](Cc1ccc(Br)cc1)NC(=O)c1cccn1C", "score": -1.1346321105957031, "best_so_far": -0.0064347474835813046}
+{"call": 21176, "smiles": "COc1cccc(CNC(=O)c2cc(Cl)cs2)c1", "score": -1.4858614206314087, "best_so_far": -0.0064347474835813046}
+{"call": 21177, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)no2)n[nH]1", "score": -0.9786750674247742, "best_so_far": -0.0064347474835813046}
+{"call": 21178, "smiles": "Cc1noc(-c2ccc(NC(=O)[C@@H]3CC[C@@H](C)C3)cc2)n1", "score": -1.1042174100875854, "best_so_far": -0.0064347474835813046}
+{"call": 21179, "smiles": "Fc1ccc(-c2ccc(NCc3cccc(Br)c3)cn2)cc1", "score": -1.033130407333374, "best_so_far": -0.0064347474835813046}
+{"call": 21180, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)cn2)cc1", "score": -1.309228777885437, "best_so_far": -0.0064347474835813046}
+{"call": 21181, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0798335075378418, "best_so_far": -0.0064347474835813046}
+{"call": 21182, "smiles": "Brc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.0583453178405762, "best_so_far": -0.0064347474835813046}
+{"call": 21183, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8690575957298279, "best_so_far": -0.0064347474835813046}
+{"call": 21184, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.1048505306243896, "best_so_far": -0.0064347474835813046}
+{"call": 21185, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0307711362838745, "best_so_far": -0.0064347474835813046}
+{"call": 21186, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)no1", "score": -1.2201191186904907, "best_so_far": -0.0064347474835813046}
+{"call": 21187, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2cccc(F)c2)no1", "score": -1.2169396877288818, "best_so_far": -0.0064347474835813046}
+{"call": 21188, "smiles": "O=C(N[C@H]1CCCC[C@@H]1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8264093995094299, "best_so_far": -0.0064347474835813046}
+{"call": 21189, "smiles": "O=C(NC[C@@H](O)Cc1cccc(Br)c1)c1ccc(Br)cc1", "score": -1.190807819366455, "best_so_far": -0.0064347474835813046}
+{"call": 21190, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1cccc(Br)c1)CC2", "score": -0.7266445755958557, "best_so_far": -0.0064347474835813046}
+{"call": 21191, "smiles": "Cc1ncc(-c2ccc(Cl)cc2)c(NCC2CCOCC2)n1", "score": -0.8244908452033997, "best_so_far": -0.0064347474835813046}
+{"call": 21192, "smiles": "Nc1ccc(NC(=O)NCC2CCOCC2)cn1", "score": -1.6798441410064697, "best_so_far": -0.0064347474835813046}
+{"call": 21193, "smiles": "C[C@@H]1C[NH+](CC2CCOCC2)[C@@H](Cc2ccc(Cl)cc2)CO1", "score": -1.39966881275177, "best_so_far": -0.0064347474835813046}
+{"call": 21194, "smiles": "O=C(COc1ccccc1)NCC1CCCCC1", "score": -1.7251710891723633, "best_so_far": -0.0064347474835813046}
+{"call": 21195, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2s1", "score": -0.8860649466514587, "best_so_far": -0.0064347474835813046}
+{"call": 21196, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2nc(O)[nH]c2c1", "score": -1.2928434610366821, "best_so_far": -0.0064347474835813046}
+{"call": 21197, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "score": -0.9591068625450134, "best_so_far": -0.0064347474835813046}
+{"call": 21198, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]c(C)nc3c2)cc1", "score": -1.0258169174194336, "best_so_far": -0.0064347474835813046}
+{"call": 21199, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)cn1", "score": -0.9536717534065247, "best_so_far": -0.0064347474835813046}
+{"call": 21200, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9184201955795288, "best_so_far": -0.0064347474835813046}
+{"call": 21201, "smiles": "O=C(Nc1ncccc1O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9303679466247559, "best_so_far": -0.0064347474835813046}
+{"call": 21202, "smiles": "Cc1cnccc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.055108904838562, "best_so_far": -0.0064347474835813046}
+{"call": 21203, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.1491568088531494, "best_so_far": -0.0064347474835813046}
+{"call": 21204, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3750782012939453, "best_so_far": -0.0064347474835813046}
+{"call": 21205, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)nc1", "score": -0.802381157875061, "best_so_far": -0.0064347474835813046}
+{"call": 21206, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0804105997085571, "best_so_far": -0.0064347474835813046}
+{"call": 21207, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.1507169008255005, "best_so_far": -0.0064347474835813046}
+{"call": 21208, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.0877412557601929, "best_so_far": -0.0064347474835813046}
+{"call": 21209, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9638587236404419, "best_so_far": -0.0064347474835813046}
+{"call": 21210, "smiles": "Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCCC[C@H]1c1ccccc1", "score": -0.9009361267089844, "best_so_far": -0.0064347474835813046}
+{"call": 21211, "smiles": "Cc1cccc(CNC(=O)N2CCc3nc(C)sc3C2)c1", "score": -0.8005070090293884, "best_so_far": -0.0064347474835813046}
+{"call": 21212, "smiles": "O=C(NCc1cccc(Cl)c1)N1CCOC2(CCCC2)C1", "score": -1.5144091844558716, "best_so_far": -0.0064347474835813046}
+{"call": 21213, "smiles": "O=C(NCc1cccc(F)c1)N1CCC2(CCOCC2)C1", "score": -1.5420540571212769, "best_so_far": -0.0064347474835813046}
+{"call": 21214, "smiles": "Cc1cccc(CNC(=O)N2CCOC3(CCCC3)C2)c1", "score": -1.5753004550933838, "best_so_far": -0.0064347474835813046}
+{"call": 21215, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cc1", "score": -1.2308769226074219, "best_so_far": -0.0064347474835813046}
+{"call": 21216, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.0019844770431519, "best_so_far": -0.0064347474835813046}
+{"call": 21217, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8325690031051636, "best_so_far": -0.0064347474835813046}
+{"call": 21218, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1753981113433838, "best_so_far": -0.0064347474835813046}
+{"call": 21219, "smiles": "Fc1ccc(-c2ccc(Cl)cc2)c(NCC2CCOCC2)c1", "score": -1.060081958770752, "best_so_far": -0.0064347474835813046}
+{"call": 21220, "smiles": "Cc1cnc(NCC2CCOCC2)c(-c2ccc(Br)cc2)n1", "score": -0.9535840749740601, "best_so_far": -0.0064347474835813046}
+{"call": 21221, "smiles": "Cc1cnc(NCC2CCOCC2)c(-c2ccc(F)cc2)n1", "score": -1.0517927408218384, "best_so_far": -0.0064347474835813046}
+{"call": 21222, "smiles": "Cc1ccc(-c2ccc(F)cc2)c(NCC2CCOCC2)n1", "score": -1.125319480895996, "best_so_far": -0.0064347474835813046}
+{"call": 21223, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.859130859375, "best_so_far": -0.0064347474835813046}
+{"call": 21224, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2cccc(F)c2)CC1", "score": -0.8922239542007446, "best_so_far": -0.0064347474835813046}
+{"call": 21225, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2cccc(F)c2)CC1", "score": -1.0983909368515015, "best_so_far": -0.0064347474835813046}
+{"call": 21226, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.8571541905403137, "best_so_far": -0.0064347474835813046}
+{"call": 21227, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.02181875705719, "best_so_far": -0.0064347474835813046}
+{"call": 21228, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)[nH]1", "score": -1.156639814376831, "best_so_far": -0.0064347474835813046}
+{"call": 21229, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9595019817352295, "best_so_far": -0.0064347474835813046}
+{"call": 21230, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)[nH]1", "score": -1.017840027809143, "best_so_far": -0.0064347474835813046}
+{"call": 21231, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2o1", "score": -1.1093116998672485, "best_so_far": -0.0064347474835813046}
+{"call": 21232, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2nc(O)[nH]c2c1", "score": -1.0626637935638428, "best_so_far": -0.0064347474835813046}
+{"call": 21233, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9439619779586792, "best_so_far": -0.0064347474835813046}
+{"call": 21234, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2oc(O)nc2c1", "score": -1.2409913539886475, "best_so_far": -0.0064347474835813046}
+{"call": 21235, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCCC[C@H]1c1ccccc1", "score": -1.062577247619629, "best_so_far": -0.0064347474835813046}
+{"call": 21236, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCCC[C@@H]1c1ccccc1", "score": -0.9178517460823059, "best_so_far": -0.0064347474835813046}
+{"call": 21237, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@@H]1c1ccccc1", "score": -0.9380753636360168, "best_so_far": -0.0064347474835813046}
+{"call": 21238, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCCC[C@@H]1c1ccccc1", "score": -0.9513699412345886, "best_so_far": -0.0064347474835813046}
+{"call": 21239, "smiles": "Cc1cccnc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0107455253601074, "best_so_far": -0.0064347474835813046}
+{"call": 21240, "smiles": "O=C(Nc1ncccc1O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0590088367462158, "best_so_far": -0.0064347474835813046}
+{"call": 21241, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9519883394241333, "best_so_far": -0.0064347474835813046}
+{"call": 21242, "smiles": "O=C(Nc1ncccc1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8322726488113403, "best_so_far": -0.0064347474835813046}
+{"call": 21243, "smiles": "NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.710335612297058, "best_so_far": -0.0064347474835813046}
+{"call": 21244, "smiles": "NC(=O)C(=O)N1CC1c1ccccc1", "score": -1.7220442295074463, "best_so_far": -0.0064347474835813046}
+{"call": 21245, "smiles": "NCc1cccc(N2CCOCC2)c1", "score": -1.7871490716934204, "best_so_far": -0.0064347474835813046}
+{"call": 21246, "smiles": "Cc1ccc(NC(=O)N2CCC2c2ccc(Cl)cc2)cc1", "score": -1.2168670892715454, "best_so_far": -0.0064347474835813046}
+{"call": 21247, "smiles": "CC1(c2ccccc2)CN1C(=O)NC1CCC(=O)CC1", "score": -1.4565602540969849, "best_so_far": -0.0064347474835813046}
+{"call": 21248, "smiles": "Nc1ccc(-c2ccccc2)cc1", "score": -1.8166134357452393, "best_so_far": -0.0064347474835813046}
+{"call": 21249, "smiles": "C", "score": -2.5206708908081055, "best_so_far": -0.0064347474835813046}
+{"call": 21250, "smiles": "NC(=O)N1CCNCC1", "score": -1.9521697759628296, "best_so_far": -0.0064347474835813046}
+{"call": 21251, "smiles": "NC(=O)CC1CCNCC1", "score": -1.932813048362732, "best_so_far": -0.0064347474835813046}
+{"call": 21252, "smiles": "Clc1ccccc1", "score": -2.043943405151367, "best_so_far": -0.0064347474835813046}
+{"call": 21253, "smiles": "O=CNCC1CC1", "score": -2.1188125610351562, "best_so_far": -0.0064347474835813046}
+{"call": 21254, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": -0.0064347474835813046}
+{"call": 21255, "smiles": "NC(=O)c1ccn(-c2ccccc2)n1", "score": -1.7355085611343384, "best_so_far": -0.0064347474835813046}
+{"call": 21256, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": -0.0064347474835813046}
+{"call": 21257, "smiles": "NC(=O)N1CCNCC1", "score": -1.9503329992294312, "best_so_far": -0.0064347474835813046}
+{"call": 21258, "smiles": "CC1CC[C@@H](C(=O)N2CC[NH+](C)CC2)C1", "score": -1.6513632535934448, "best_so_far": -0.0064347474835813046}
+{"call": 21259, "smiles": "CCCC1CN(C(=O)C(=O)NC)C1", "score": -1.7762131690979004, "best_so_far": -0.0064347474835813046}
+{"call": 21260, "smiles": "C1CCNCC1", "score": -2.1726465225219727, "best_so_far": -0.0064347474835813046}
+{"call": 21261, "smiles": "Clc1ccccc1", "score": -2.043943166732788, "best_so_far": -0.0064347474835813046}
+{"call": 21262, "smiles": "O=CNc1ccccc1", "score": -2.0478336811065674, "best_so_far": -0.0064347474835813046}
+{"call": 21263, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2c(c1)C2", "score": -1.2438911199569702, "best_so_far": -0.0064347474835813046}
+{"call": 21264, "smiles": "CNC(N)=O", "score": -2.1665661334991455, "best_so_far": -0.0064347474835813046}
+{"call": 21265, "smiles": "O=CNc1ccccc1", "score": -2.047835111618042, "best_so_far": -0.0064347474835813046}
+{"call": 21266, "smiles": "O=CN[C@@H]1CCN(c2ccc(F)cc2)C1", "score": -1.6984126567840576, "best_so_far": -0.0064347474835813046}
+{"call": 21267, "smiles": "C1C[C@H]2CNCC[NH+]2C1", "score": -1.9546109437942505, "best_so_far": -0.0064347474835813046}
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+{"call": 21269, "smiles": "O=CN1CCCCC1", "score": -2.070289134979248, "best_so_far": -0.0064347474835813046}
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+{"call": 21391, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4645749628543854, "best_so_far": -0.0064347474835813046}
+{"call": 21392, "smiles": "Cc1ccc(NC(=O)N2CCCN(c3ccccc3)CC2)cn1", "score": -1.2479941844940186, "best_so_far": -0.0064347474835813046}
+{"call": 21393, "smiles": "C[C@H]1COCCN1C(=O)CNc1ccc(C(C)(C)C)cc1", "score": -1.3793919086456299, "best_so_far": -0.0064347474835813046}
+{"call": 21394, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.1130253076553345, "best_so_far": -0.0064347474835813046}
+{"call": 21395, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8997148871421814, "best_so_far": -0.0064347474835813046}
+{"call": 21396, "smiles": "COc1ccc(NC(=O)c2ccc3c(c2)CCCC3=O)cc1", "score": -1.0904505252838135, "best_so_far": -0.0064347474835813046}
+{"call": 21397, "smiles": "CC1(C)OCC[C@H]1NC(=O)Nc1nc2cc(Cl)ccc2s1", "score": -0.949215292930603, "best_so_far": -0.0064347474835813046}
+{"call": 21398, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@@H]2C(C)(C)O)c(Cl)c1", "score": -1.0154101848602295, "best_so_far": -0.0064347474835813046}
+{"call": 21399, "smiles": "Cc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1C", "score": -1.4176214933395386, "best_so_far": -0.0064347474835813046}
+{"call": 21400, "smiles": "Cn1cc(C(=O)NCC2CC[NH+](C)CC2)c2ccccc21", "score": -1.1939880847930908, "best_so_far": -0.0064347474835813046}
+{"call": 21401, "smiles": "Cc1csc(N2CC[C@@H](NC(=O)c3ccc(Br)cc3)C2)n1", "score": -0.9548507332801819, "best_so_far": -0.0064347474835813046}
+{"call": 21402, "smiles": "CN1CCC(S(=O)(=O)N2CCN(C(=O)c3ccccc3Br)CC2)C1", "score": -0.8217729330062866, "best_so_far": -0.0064347474835813046}
+{"call": 21403, "smiles": "Nc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.080989956855774, "best_so_far": -0.0064347474835813046}
+{"call": 21404, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.988254725933075, "best_so_far": -0.0064347474835813046}
+{"call": 21405, "smiles": "Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1422518491744995, "best_so_far": -0.0064347474835813046}
+{"call": 21406, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cn1", "score": -1.1113911867141724, "best_so_far": -0.0064347474835813046}
+{"call": 21407, "smiles": "Cc1ccc(C[C@@H]2CCCCN2C(=O)c2ncccc2F)cc1", "score": -0.9403602480888367, "best_so_far": -0.0064347474835813046}
+{"call": 21408, "smiles": "Cc1ccc(C(=O)N2CCCC[C@@H]2Cc2ccccc2C)cn1", "score": -1.0863553285598755, "best_so_far": -0.0064347474835813046}
+{"call": 21409, "smiles": "CC(C)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.2094488143920898, "best_so_far": -0.0064347474835813046}
+{"call": 21410, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0901068449020386, "best_so_far": -0.0064347474835813046}
+{"call": 21411, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0238100290298462, "best_so_far": -0.0064347474835813046}
+{"call": 21412, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.2010433673858643, "best_so_far": -0.0064347474835813046}
+{"call": 21413, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.918868362903595, "best_so_far": -0.0064347474835813046}
+{"call": 21414, "smiles": "Cc1cc(OCc2ccc(-c3ccccc3)cc2)ccc1N", "score": -1.3181697130203247, "best_so_far": -0.0064347474835813046}
+{"call": 21415, "smiles": "Cc1ccc(Cl)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -0.9591676592826843, "best_so_far": -0.0064347474835813046}
+{"call": 21416, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0735992193222046, "best_so_far": -0.0064347474835813046}
+{"call": 21417, "smiles": "Oc1cc(OCc2ccccc2)ccc1-c1ccc(Br)cc1", "score": -1.2452176809310913, "best_so_far": -0.0064347474835813046}
+{"call": 21418, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Cl)cc2)cc1", "score": -1.3863030672073364, "best_so_far": -0.0064347474835813046}
+{"call": 21419, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.0384433269500732, "best_so_far": -0.0064347474835813046}
+{"call": 21420, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(O)nc1I", "score": -0.8211554884910583, "best_so_far": -0.0064347474835813046}
+{"call": 21421, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0715411901474, "best_so_far": -0.0064347474835813046}
+{"call": 21422, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)c1ccc2c(c1)CC(=O)N2", "score": -0.7578964233398438, "best_so_far": -0.0064347474835813046}
+{"call": 21423, "smiles": "O=C(N[C@@H]1CC12CCC2)N1CC[NH+](CCC(F)(F)F)CC1", "score": -1.0581519603729248, "best_so_far": -0.0064347474835813046}
+{"call": 21424, "smiles": "O=C([O-])[C@H]1CCN(C(=O)Nc2cc(Cl)c(F)cc2F)C1", "score": -0.6642764210700989, "best_so_far": -0.0064347474835813046}
+{"call": 21425, "smiles": "Cc1ncc(C(=O)N2CC[C@H](Cc3ccc(Br)cc3)C2)s1", "score": -0.8462995290756226, "best_so_far": -0.0064347474835813046}
+{"call": 21426, "smiles": "C[C@H]1CCCCN(C(=O)[C@@H](C)NC(=O)c2ccccc2Br)C1", "score": -0.9199339747428894, "best_so_far": -0.0064347474835813046}
+{"call": 21427, "smiles": "Cc1ccccc1C(=O)Nc1ccc(C(=O)C(=O)[O-])cc1", "score": -1.289913535118103, "best_so_far": -0.0064347474835813046}
+{"call": 21428, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "score": -0.9635010957717896, "best_so_far": -0.0064347474835813046}
+{"call": 21429, "smiles": "CCC[S+]([O-])c1ccc(C(=O)NCc2ccccc2O)cc1", "score": -1.3164682388305664, "best_so_far": -0.0064347474835813046}
+{"call": 21430, "smiles": "Cc1cc(NC(=O)N2CCC[C@H]2c2cccc(Br)c2)no1", "score": -1.1429541110992432, "best_so_far": -0.0064347474835813046}
+{"call": 21431, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3cccc(F)c3)n2)n1", "score": -1.1573679447174072, "best_so_far": -0.0064347474835813046}
+{"call": 21432, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)on1", "score": -1.1141499280929565, "best_so_far": -0.0064347474835813046}
+{"call": 21433, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1cccc(F)c1", "score": -1.035084843635559, "best_so_far": -0.0064347474835813046}
+{"call": 21434, "smiles": "O=C([O-])[C@H]1CCN(C(=O)Nc2ccc3c(c2)CCC3)C1", "score": -1.1740608215332031, "best_so_far": -0.0064347474835813046}
+{"call": 21435, "smiles": "O=C([O-])[C@H]1CCN(C(=O)Nc2c(F)cc(F)cc2Cl)C1", "score": -0.615857720375061, "best_so_far": -0.0064347474835813046}
+{"call": 21436, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[C@H](C2CCOCC2)C1", "score": -0.9506076574325562, "best_so_far": -0.0064347474835813046}
+{"call": 21437, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[C@H](C(F)(F)F)C1", "score": -0.8298460841178894, "best_so_far": -0.0064347474835813046}
+{"call": 21438, "smiles": "C[C@H]1CN(c2ccccc2)CCN1C(=O)c1ccc2c(c1)CC(=O)N2", "score": -0.8605426549911499, "best_so_far": -0.0064347474835813046}
+{"call": 21439, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@H]2C)c2nc[nH]c2c1", "score": -0.3309493362903595, "best_so_far": -0.0064347474835813046}
+{"call": 21440, "smiles": "C[C@H]1CN(c2ccccc2)CCN1C(=O)c1ccc2c(c1)CC(=O)N2", "score": -0.754402220249176, "best_so_far": -0.0064347474835813046}
+{"call": 21441, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)c1ccc2c(c1)CC(=O)N2", "score": -0.8517420291900635, "best_so_far": -0.0064347474835813046}
+{"call": 21442, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F", "score": -0.8863744735717773, "best_so_far": -0.0064347474835813046}
+{"call": 21443, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(Cl)c1", "score": -1.062055230140686, "best_so_far": -0.0064347474835813046}
+{"call": 21444, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.8326086401939392, "best_so_far": -0.0064347474835813046}
+{"call": 21445, "smiles": "Nc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.8149552941322327, "best_so_far": -0.0064347474835813046}
+{"call": 21446, "smiles": "C[C@@H]1CC[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)C1", "score": -1.1833124160766602, "best_so_far": -0.0064347474835813046}
+{"call": 21447, "smiles": "Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1", "score": -0.953351616859436, "best_so_far": -0.0064347474835813046}
+{"call": 21448, "smiles": "C[C@@H]1CCC[NH+](CC2CCN(C(=O)c3ccccc3Cl)CC2)C1", "score": -0.9300022125244141, "best_so_far": -0.0064347474835813046}
+{"call": 21449, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)C2CC23CCC3)CC1", "score": -1.2239435911178589, "best_so_far": -0.0064347474835813046}
+{"call": 21450, "smiles": "O=C([C@H]1CCC[NH+](C2CCOCC2)C1)N1CC[C@H](c2ccc(F)cc2)C1", "score": -0.8691626191139221, "best_so_far": -0.0064347474835813046}
+{"call": 21451, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1)[C@@H]1CC12CCC2", "score": -1.1487520933151245, "best_so_far": -0.0064347474835813046}
+{"call": 21452, "smiles": "CN1CCC(NC(=O)N2CCC(c3ccc(Cl)cc3)C2)C1", "score": -1.032739520072937, "best_so_far": -0.0064347474835813046}
+{"call": 21453, "smiles": "Cc1cc(C(=O)N2CC[C@H](Cc3ccc(F)cc3)C2)on1", "score": -1.1906975507736206, "best_so_far": -0.0064347474835813046}
+{"call": 21454, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6187957525253296, "best_so_far": -0.0064347474835813046}
+{"call": 21455, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.017559289932251, "best_so_far": -0.0064347474835813046}
+{"call": 21456, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.7890092730522156, "best_so_far": -0.0064347474835813046}
+{"call": 21457, "smiles": "CCc1nccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1", "score": -0.7956467866897583, "best_so_far": -0.0064347474835813046}
+{"call": 21458, "smiles": "CC1(C)CC([NH+]2CCC(NC(=O)c3ccccc3)CC2)C1", "score": -1.4307711124420166, "best_so_far": -0.0064347474835813046}
+{"call": 21459, "smiles": "Cc1ncc(C(=O)NC2C[NH+](C3CC(C)(C)C3)C2)s1", "score": -1.0222867727279663, "best_so_far": -0.0064347474835813046}
+{"call": 21460, "smiles": "CC1(C)CC([NH+]2CC(NC(=O)[C@@H]3CC34CCC4)C2)C1", "score": -1.290743112564087, "best_so_far": -0.0064347474835813046}
+{"call": 21461, "smiles": "Cc1[nH]ccc1C(=O)NC1CC[NH+](C2CC(C)(C)C2)CC1", "score": -1.097489595413208, "best_so_far": -0.0064347474835813046}
+{"call": 21462, "smiles": "Cc1ccc(C[C@@H]2CCCCN2C(=O)c2ncccc2C)cc1", "score": -1.009962558746338, "best_so_far": -0.0064347474835813046}
+{"call": 21463, "smiles": "O=C(c1ccccc1I)N1CCCC[C@@H]1Cc1ccc(F)cc1", "score": -0.8046087026596069, "best_so_far": -0.0064347474835813046}
+{"call": 21464, "smiles": "Cc1ccc(C(=O)N2CCCC[C@H]2Cc2ccccc2O)cc1", "score": -1.1309927701950073, "best_so_far": -0.0064347474835813046}
+{"call": 21465, "smiles": "O=C(c1ccccc1Br)N1CCCC[C@@H]1Cc1ccc(F)cc1", "score": -0.96607506275177, "best_so_far": -0.0064347474835813046}
+{"call": 21466, "smiles": "Cc1oc(C(=O)N2CCN(c3ccc(F)cc3)C[C@H]2C)c2ccccc12", "score": -0.4889012575149536, "best_so_far": -0.0064347474835813046}
+{"call": 21467, "smiles": "C[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)c1cc(F)cc2[nH]ccc12", "score": -0.3250123858451843, "best_so_far": -0.0064347474835813046}
+{"call": 21468, "smiles": "Cc1cc2cccc(C(=O)N3CCN(c4ccc(F)cc4)C[C@H]3C)c2o1", "score": -0.5193803310394287, "best_so_far": -0.0064347474835813046}
+{"call": 21469, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@H]2C)c2cccn2c1", "score": -0.45752882957458496, "best_so_far": -0.0064347474835813046}
+{"call": 21470, "smiles": "O=C([O-])[C@H]1CCN(C(=O)Nc2cc(F)c(F)cc2Cl)C1", "score": -0.6667823195457458, "best_so_far": -0.0064347474835813046}
+{"call": 21471, "smiles": "Cc1ccc(NC(=O)N2CC[C@H](C(=O)[O-])C2)c(C)c1F", "score": -0.8183703422546387, "best_so_far": -0.0064347474835813046}
+{"call": 21472, "smiles": "Cc1cc(F)c(NC(=O)N2CC[C@H](C(=O)[O-])C2)cc1C", "score": -0.878375232219696, "best_so_far": -0.0064347474835813046}
+{"call": 21473, "smiles": "Cc1cc(NC(=O)N2CC[C@H](C(=O)[O-])C2)c(F)cc1F", "score": -0.8007522225379944, "best_so_far": -0.0064347474835813046}
+{"call": 21474, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(O)cc2)CC1", "score": -0.7454881072044373, "best_so_far": -0.0064347474835813046}
+{"call": 21475, "smiles": "O=C(c1ccc(Br)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40421828627586365, "best_so_far": -0.0064347474835813046}
+{"call": 21476, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.4731834828853607, "best_so_far": -0.0064347474835813046}
+{"call": 21477, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28428202867507935, "best_so_far": -0.0064347474835813046}
+{"call": 21478, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)c1ccc([N+](=O)[O-])c(F)c1", "score": -0.690558135509491, "best_so_far": -0.0064347474835813046}
+{"call": 21479, "smiles": "C[C@H]1CN(c2ccccc2)CCN1C=O", "score": -1.7584213018417358, "best_so_far": -0.0064347474835813046}
+{"call": 21480, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)c1ccc2c(c1)CC(=O)N2", "score": -0.8320798873901367, "best_so_far": -0.0064347474835813046}
+{"call": 21481, "smiles": "C[C@H]1CN(c2ccccc2)CCN1C(=O)c1ccc(S(C)(=O)=O)o1", "score": -1.0530004501342773, "best_so_far": -0.0064347474835813046}
+{"call": 21482, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8265889286994934, "best_so_far": -0.0064347474835813046}
+{"call": 21483, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5333633422851562, "best_so_far": -0.0064347474835813046}
+{"call": 21484, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39608514308929443, "best_so_far": -0.0064347474835813046}
+{"call": 21485, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.6840602159500122, "best_so_far": -0.0064347474835813046}
+{"call": 21486, "smiles": "CCc1cccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)n1", "score": -0.9766344428062439, "best_so_far": -0.0064347474835813046}
+{"call": 21487, "smiles": "CCc1cccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)n1", "score": -0.978395938873291, "best_so_far": -0.0064347474835813046}
+{"call": 21488, "smiles": "CCc1cccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c1", "score": -1.0584979057312012, "best_so_far": -0.0064347474835813046}
+{"call": 21489, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(CN)c3)CC2)cc1", "score": -1.082934856414795, "best_so_far": -0.0064347474835813046}
+{"call": 21490, "smiles": "Cc1ccc(C[C@@H]2CCCCN2C(=O)c2ccncc2N)cc1", "score": -0.9774371385574341, "best_so_far": -0.0064347474835813046}
+{"call": 21491, "smiles": "O=C(c1ncccc1O)N1CCCC[C@H]1Cc1ccc(F)cc1", "score": -1.0842115879058838, "best_so_far": -0.0064347474835813046}
+{"call": 21492, "smiles": "O=C(c1ccccc1F)N1CCCCC1Cc1ccc(F)cc1", "score": -1.0533852577209473, "best_so_far": -0.0064347474835813046}
+{"call": 21493, "smiles": "O=C(c1ccc(F)cc1)N1CCCC[C@@H]1Cc1ccc(Cl)cc1", "score": -1.0368530750274658, "best_so_far": -0.0064347474835813046}
+{"call": 21494, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(Cl)c1", "score": -0.9524083137512207, "best_so_far": -0.0064347474835813046}
+{"call": 21495, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)nc1", "score": -0.7843824028968811, "best_so_far": -0.0064347474835813046}
+{"call": 21496, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)nc1", "score": -0.7169933915138245, "best_so_far": -0.0064347474835813046}
+{"call": 21497, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.7790690660476685, "best_so_far": -0.0064347474835813046}
+{"call": 21498, "smiles": "CC(=O)C(=O)Nc1ccc(Sc2cccc(F)c2)cc1", "score": -1.3514080047607422, "best_so_far": -0.0064347474835813046}
+{"call": 21499, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.923068106174469, "best_so_far": -0.0064347474835813046}
+{"call": 21500, "smiles": "C[C@@H]1CN(c2ccc(CNc3ccccc3)cc2)C[C@H](C)O1", "score": -1.549811601638794, "best_so_far": -0.0064347474835813046}
+{"call": 21501, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.06463623046875, "best_so_far": -0.0064347474835813046}
+{"call": 21502, "smiles": "Nc1cccnc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9249563813209534, "best_so_far": -0.0064347474835813046}
+{"call": 21503, "smiles": "O=C(NCc1ccc(Cl)nc1)N1CCOC2(CCCC2)C1", "score": -1.454937219619751, "best_so_far": -0.0064347474835813046}
+{"call": 21504, "smiles": "O=C(Nc1ccc(Cl)nc1)[C@H]1CCN(c2ccccc2)C1=O", "score": -0.98341965675354, "best_so_far": -0.0064347474835813046}
+{"call": 21505, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(O)c1", "score": -1.2187681198120117, "best_so_far": -0.0064347474835813046}
+{"call": 21506, "smiles": "Cn1cc(CC(=O)N[C@H]2CCC[C@@H]2c2ccccc2)cn1", "score": -1.3913488388061523, "best_so_far": -0.0064347474835813046}
+{"call": 21507, "smiles": "CCC(C)(C)C(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.5301270484924316, "best_so_far": -0.0064347474835813046}
+{"call": 21508, "smiles": "O=C(c1cc(Cl)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.21605443954467773, "best_so_far": -0.0064347474835813046}
+{"call": 21509, "smiles": "CN(C(=O)Cc1noc(-c2ccc(F)cc2)n1)c1ccccc1", "score": -1.0387996435165405, "best_so_far": -0.0064347474835813046}
+{"call": 21510, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9446485042572021, "best_so_far": -0.0064347474835813046}
+{"call": 21511, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.1460999250411987, "best_so_far": -0.0064347474835813046}
+{"call": 21512, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CC[NH+]([C@@H]2CCC[C@@H](F)C2)CC1", "score": -0.8764153718948364, "best_so_far": -0.0064347474835813046}
+{"call": 21513, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.0188544988632202, "best_so_far": -0.0064347474835813046}
+{"call": 21514, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2nc[nH]c2c1", "score": -1.0701407194137573, "best_so_far": -0.0064347474835813046}
+{"call": 21515, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(Oc2ccccc2)CC1", "score": -1.0733387470245361, "best_so_far": -0.0064347474835813046}
+{"call": 21516, "smiles": "O=C(Cc1ccccc1)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.320165991783142, "best_so_far": -0.0064347474835813046}
+{"call": 21517, "smiles": "CC(C)(O)CCNC(=O)N1CC[C@](C)(c2ccccc2)C1", "score": -1.5640579462051392, "best_so_far": -0.0064347474835813046}
+{"call": 21518, "smiles": "Cc1c(Cl)cccc1NC(=O)C1CC[NH+](C2CCCCC2)CC1", "score": -0.8060874938964844, "best_so_far": -0.0064347474835813046}
+{"call": 21519, "smiles": "C[C@H]1C[NH+](C)CCN1C(=O)c1ccc(CN2CCCCC2)cc1", "score": -1.1135334968566895, "best_so_far": -0.0064347474835813046}
+{"call": 21520, "smiles": "C[C@@H]1CN(c2ccc(CNc3ccccc3)cc2)C[C@@H](C)O1", "score": -1.504588007926941, "best_so_far": -0.0064347474835813046}
+{"call": 21521, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.487199306488037, "best_so_far": -0.0064347474835813046}
+{"call": 21522, "smiles": "C[C@@H]1[C@H](CNC(=O)Nc2cccs2)CCC[NH+]1C", "score": -1.4767249822616577, "best_so_far": -0.0064347474835813046}
+{"call": 21523, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2[nH]1", "score": -0.8983519673347473, "best_so_far": -0.0064347474835813046}
+{"call": 21524, "smiles": "CCc1cccnc1N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0089157819747925, "best_so_far": -0.0064347474835813046}
+{"call": 21525, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -1.0751056671142578, "best_so_far": -0.0064347474835813046}
+{"call": 21526, "smiles": "O=C(c1ccccc1)N1CCN(CCc2ccc(Cl)cc2)CC1", "score": -1.251672387123108, "best_so_far": -0.0064347474835813046}
+{"call": 21527, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.209097981452942, "best_so_far": -0.0064347474835813046}
+{"call": 21528, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(F)c3)C2)nn1", "score": -1.0385817289352417, "best_so_far": -0.0064347474835813046}
+{"call": 21529, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Br)cc1", "score": -1.160248041152954, "best_so_far": -0.0064347474835813046}
+{"call": 21530, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46292844414711, "best_so_far": -0.0064347474835813046}
+{"call": 21531, "smiles": "Cc1ccc(N2CCC(C(=O)N3CCc4ccc(F)cc4C3)CC2)cc1", "score": -0.6627095937728882, "best_so_far": -0.0064347474835813046}
+{"call": 21532, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc2n1", "score": -0.4410332143306732, "best_so_far": -0.0064347474835813046}
+{"call": 21533, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.35912150144577026, "best_so_far": -0.0064347474835813046}
+{"call": 21534, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.0313870906829834, "best_so_far": -0.0064347474835813046}
+{"call": 21535, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.1430001258850098, "best_so_far": -0.0064347474835813046}
+{"call": 21536, "smiles": "CC(C)(O)CNC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.499221682548523, "best_so_far": -0.0064347474835813046}
+{"call": 21537, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0246641635894775, "best_so_far": -0.0064347474835813046}
+{"call": 21538, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9985682964324951, "best_so_far": -0.0064347474835813046}
+{"call": 21539, "smiles": "C[C@H]1CCCCN1c1ccc(NC(=O)c2ccc(N)nc2)cc1", "score": -0.9781548380851746, "best_so_far": -0.0064347474835813046}
+{"call": 21540, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCC[C@H]3C)CC2)cc1", "score": -1.0440473556518555, "best_so_far": -0.0064347474835813046}
+{"call": 21541, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9297364950180054, "best_so_far": -0.0064347474835813046}
+{"call": 21542, "smiles": "C[C@H]1CCCCCN1C(=O)N[C@H]1CCN(c2ccc(F)cc2)C1", "score": -1.061112642288208, "best_so_far": -0.0064347474835813046}
+{"call": 21543, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.109567642211914, "best_so_far": -0.0064347474835813046}
+{"call": 21544, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0351879596710205, "best_so_far": -0.0064347474835813046}
+{"call": 21545, "smiles": "Cc1ccc(-n2nc(NC(=O)c3cccs3)cc2C)cc1", "score": -1.088363766670227, "best_so_far": -0.0064347474835813046}
+{"call": 21546, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9663674831390381, "best_so_far": -0.0064347474835813046}
+{"call": 21547, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)nn1", "score": -0.8500609993934631, "best_so_far": -0.0064347474835813046}
+{"call": 21548, "smiles": "Nc1cc(F)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.2194327116012573, "best_so_far": -0.0064347474835813046}
+{"call": 21549, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1265203952789307, "best_so_far": -0.0064347474835813046}
+{"call": 21550, "smiles": "Nc1ccc(N2CCCCC2)cc1", "score": -1.797048807144165, "best_so_far": -0.0064347474835813046}
+{"call": 21551, "smiles": "Cc1nc(C2CCN(C(=O)c3ccc(O)cc3)CC2)nc2ccccc12", "score": -0.44827890396118164, "best_so_far": -0.0064347474835813046}
+{"call": 21552, "smiles": "Cc1ccc(C(=O)N2CCC([NH+]3CCc4ccc(C)cc4C3)CC2)cc1", "score": -0.6723889112472534, "best_so_far": -0.0064347474835813046}
+{"call": 21553, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.1223098039627075, "best_so_far": -0.0064347474835813046}
+{"call": 21554, "smiles": "CC1CCN(Cc2noc(CCc3ccc(Br)cc3)n2)CC1", "score": -1.0349940061569214, "best_so_far": -0.0064347474835813046}
+{"call": 21555, "smiles": "Cc1cc(-c2nc(-c3ccc(F)cc3)no2)nn1-c1ccc(Cl)cc1", "score": -0.4205598533153534, "best_so_far": -0.0064347474835813046}
+{"call": 21556, "smiles": "Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)c(Cl)c1", "score": -0.8989120125770569, "best_so_far": -0.0064347474835813046}
+{"call": 21557, "smiles": "Cn1cc(NC(=O)c2csc(-c3ccc(Br)cc3)n2)cn1", "score": -0.8445279598236084, "best_so_far": -0.0064347474835813046}
+{"call": 21558, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8907070159912109, "best_so_far": -0.0064347474835813046}
+{"call": 21559, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -1.0367637872695923, "best_so_far": -0.0064347474835813046}
+{"call": 21560, "smiles": "Nc1cc(F)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.0960350036621094, "best_so_far": -0.0064347474835813046}
+{"call": 21561, "smiles": "Cc1cc(NC(=O)c2ccc(Br)s2)n(-c2ccccc2)n1", "score": -0.9041711091995239, "best_so_far": -0.0064347474835813046}
+{"call": 21562, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.0485458374023438, "best_so_far": -0.0064347474835813046}
+{"call": 21563, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.930807888507843, "best_so_far": -0.0064347474835813046}
+{"call": 21564, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0436687469482422, "best_so_far": -0.0064347474835813046}
+{"call": 21565, "smiles": "O=C(c1ccc2oc(=O)sc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6249921321868896, "best_so_far": -0.0064347474835813046}
+{"call": 21566, "smiles": "N#Cc1ccc(-c2nc(-c3ccc(-c4ccc(Br)cc4)cc3)no2)cc1", "score": -0.6612422466278076, "best_so_far": -0.0064347474835813046}
+{"call": 21567, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1-c1noc(-c2ccc(Br)cc2)n1", "score": -0.3400125205516815, "best_so_far": -0.0064347474835813046}
+{"call": 21568, "smiles": "Cn1cc(-c2nc(-c3ccc(F)cc3)no2)c(-c2ccc(F)cc2)n1", "score": -0.4651486277580261, "best_so_far": -0.0064347474835813046}
+{"call": 21569, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1-c1noc(-c2ccc(F)cc2)n1", "score": -0.4312251806259155, "best_so_far": -0.0064347474835813046}
+{"call": 21570, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.30221858620643616, "best_so_far": -0.0064347474835813046}
+{"call": 21571, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8949334621429443, "best_so_far": -0.0064347474835813046}
+{"call": 21572, "smiles": "O=C([C@H]1CC2(CCCCCC2)CO1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.068724513053894, "best_so_far": -0.0064347474835813046}
+{"call": 21573, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.5753650069236755, "best_so_far": -0.0064347474835813046}
+{"call": 21574, "smiles": "CC[NH+]1CCN(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1", "score": -0.9956616759300232, "best_so_far": -0.0064347474835813046}
+{"call": 21575, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCC(c2cc(F)cc(Cl)c2)CC1", "score": -0.7150365710258484, "best_so_far": -0.0064347474835813046}
+{"call": 21576, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC(N2CCCC2=O)CC1", "score": -0.9715196490287781, "best_so_far": -0.0064347474835813046}
+{"call": 21577, "smiles": "[NH3+]CC1CCN(C(=O)[C@H]2CCCC[C@H]2c2ccc(Cl)cc2)CC1", "score": -0.9203820824623108, "best_so_far": -0.0064347474835813046}
+{"call": 21578, "smiles": "O=C(C1CCC[NH2+]CC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2261396646499634, "best_so_far": -0.0064347474835813046}
+{"call": 21579, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2ccc(F)cc2C1", "score": -0.49500173330307007, "best_so_far": -0.0064347474835813046}
+{"call": 21580, "smiles": "O=C([C@@H]1CCCN(c2ccc(F)cc2)C1)N1CCc2ccc(F)cc2C1", "score": -0.5026472806930542, "best_so_far": -0.0064347474835813046}
+{"call": 21581, "smiles": "O=C(C1CCCCCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2403693199157715, "best_so_far": -0.0064347474835813046}
+{"call": 21582, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5805490016937256, "best_so_far": -0.0064347474835813046}
+{"call": 21583, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9540488123893738, "best_so_far": -0.0064347474835813046}
+{"call": 21584, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCCC4(CCCCC4)C3)cn2)cc1", "score": -0.9494214653968811, "best_so_far": -0.0064347474835813046}
+{"call": 21585, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CC[NH2+]C2(CCCCC2)C1", "score": -0.8883130550384521, "best_so_far": -0.0064347474835813046}
+{"call": 21586, "smiles": "Cc1ccc2ncc(C(=O)N3CCC(c4ccc(F)cc4)CC3)nc2c1", "score": -0.3832971155643463, "best_so_far": -0.0064347474835813046}
+{"call": 21587, "smiles": "O=C(Cc1cc(F)cc(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8410102128982544, "best_so_far": -0.0064347474835813046}
+{"call": 21588, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5511752963066101, "best_so_far": -0.0064347474835813046}
+{"call": 21589, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.2648445665836334, "best_so_far": -0.0064347474835813046}
+{"call": 21590, "smiles": "Cn1cc(C(=O)N[C@H]2CC[C@@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.01194167137146, "best_so_far": -0.0064347474835813046}
+{"call": 21591, "smiles": "Cc1ccc(NC(=O)c2coc(-c3ccc(Cl)cc3)n2)s1", "score": -1.0910149812698364, "best_so_far": -0.0064347474835813046}
+{"call": 21592, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0622698068618774, "best_so_far": -0.0064347474835813046}
+{"call": 21593, "smiles": "Cc1ccc(-c2csc(NC(=O)c3ccc(C)s3)n2)cc1", "score": -0.9237179756164551, "best_so_far": -0.0064347474835813046}
+{"call": 21594, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5796666741371155, "best_so_far": -0.0064347474835813046}
+{"call": 21595, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc(F)c4ccccc34)CC2)cc1", "score": -0.5427026748657227, "best_so_far": -0.0064347474835813046}
+{"call": 21596, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.6091558933258057, "best_so_far": -0.0064347474835813046}
+{"call": 21597, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5370671153068542, "best_so_far": -0.0064347474835813046}
+{"call": 21598, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.6039860248565674, "best_so_far": -0.0064347474835813046}
+{"call": 21599, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.4093746244907379, "best_so_far": -0.0064347474835813046}
+{"call": 21600, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6697771549224854, "best_so_far": -0.0064347474835813046}
+{"call": 21601, "smiles": "Cc1ccc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.5972283482551575, "best_so_far": -0.0064347474835813046}
+{"call": 21602, "smiles": "Cc1ccc(-c2nc(-c3cn(C)nc3-c3ccc(F)cc3)no2)cc1", "score": -0.631759524345398, "best_so_far": -0.0064347474835813046}
+{"call": 21603, "smiles": "Cn1nc(-c2ccc(F)cc2)c(-c2noc(-c3ccc(F)cc3)n2)n1", "score": -0.3621261417865753, "best_so_far": -0.0064347474835813046}
+{"call": 21604, "smiles": "Cc1n[nH]c(-c2ccc(F)cc2)c1-c1noc(-c2ccc(Cl)cc2)n1", "score": -0.2748376429080963, "best_so_far": -0.0064347474835813046}
+{"call": 21605, "smiles": "Cn1cc(-c2noc(-c3ccc(F)cc3)n2)c(-c2ccc(F)cc2)n1", "score": -0.46683770418167114, "best_so_far": -0.0064347474835813046}
+{"call": 21606, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.44329825043678284, "best_so_far": -0.0064347474835813046}
+{"call": 21607, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3777245879173279, "best_so_far": -0.0064347474835813046}
+{"call": 21608, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8357146978378296, "best_so_far": -0.0064347474835813046}
+{"call": 21609, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.510477602481842, "best_so_far": -0.0064347474835813046}
+{"call": 21610, "smiles": "Cc1ccc(-c2nc(-c3cc(C)nn3-c3ccc(F)cc3)no2)cc1", "score": -0.6351239681243896, "best_so_far": -0.0064347474835813046}
+{"call": 21611, "smiles": "Cn1cc(-c2noc(-c3ccc(F)cc3)n2)c(-c2ccc(F)cc2)n1", "score": -0.46682465076446533, "best_so_far": -0.0064347474835813046}
+{"call": 21612, "smiles": "Cn1cc(-c2noc(-c3ccc(F)cc3)n2)c(-c2ccc(F)cc2)n1", "score": -0.46685612201690674, "best_so_far": -0.0064347474835813046}
+{"call": 21613, "smiles": "Cc1ccc(-c2nc(-c3cc(C)nn3-c3ccc(F)cc3)no2)cc1", "score": -0.5420911312103271, "best_so_far": -0.0064347474835813046}
+{"call": 21614, "smiles": "Cc1ccc(-c2noc(-c3cn(C)nc3-c3ccc(F)cc3)n2)cc1", "score": -0.6299276351928711, "best_so_far": -0.0064347474835813046}
+{"call": 21615, "smiles": "Cc1ccc(-c2noc(-c3cn(C)nc3-c3ccc(F)cc3)n2)cc1", "score": -0.53682941198349, "best_so_far": -0.0064347474835813046}
+{"call": 21616, "smiles": "Cn1cc(-c2nc(-c3ccc(F)cc3)no2)c(-c2ccc(F)cc2)n1", "score": -0.4651406407356262, "best_so_far": -0.0064347474835813046}
+{"call": 21617, "smiles": "Cc1ccc(-c2nc(-c3cn(C)nc3-c3ccc(F)cc3)no2)cc1", "score": -0.6048902869224548, "best_so_far": -0.0064347474835813046}
+{"call": 21618, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2cc(Cl)ccc2C1", "score": -0.4114435911178589, "best_so_far": -0.0064347474835813046}
+{"call": 21619, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2cc(Cl)ccc2C1", "score": -0.4246387481689453, "best_so_far": -0.0064347474835813046}
+{"call": 21620, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCCCC2)C1", "score": -1.0393056869506836, "best_so_far": -0.0064347474835813046}
+{"call": 21621, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2ccc(F)cc2C1", "score": -0.4767569303512573, "best_so_far": -0.0064347474835813046}
+{"call": 21622, "smiles": "O=C([C@@H]1CCCN(c2ccc(F)cc2)C1)N1CCc2ccc(Br)cc2C1", "score": -0.5031428933143616, "best_so_far": -0.0064347474835813046}
+{"call": 21623, "smiles": "Cc1ccc2c(c1)CN(C(=O)[C@H]1CCCN(c3ccc(F)cc3)C1)CC2", "score": -0.6662293076515198, "best_so_far": -0.0064347474835813046}
+{"call": 21624, "smiles": "O=C([C@H]1CCCN(c2ccc(F)cc2)C1)N1CCOC2(CCCCC2)C1", "score": -1.0489654541015625, "best_so_far": -0.0064347474835813046}
+{"call": 21625, "smiles": "O=C([C@@H]1CCCN(c2ccc(F)cc2)C1)N1CCc2ccc(F)cc2C1", "score": -0.49639567732810974, "best_so_far": -0.0064347474835813046}
+{"call": 21626, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1O", "score": -1.1158076524734497, "best_so_far": -0.0064347474835813046}
+{"call": 21627, "smiles": "O=C(NCc1ccc(Br)cn1)N[C@H]1CCC[NH2+]C1", "score": -1.5012215375900269, "best_so_far": -0.0064347474835813046}
+{"call": 21628, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccc(Cl)cc1)c1ccccc1Cl", "score": -0.911378800868988, "best_so_far": -0.0064347474835813046}
+{"call": 21629, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2390087842941284, "best_so_far": -0.0064347474835813046}
+{"call": 21630, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1", "score": -1.0166242122650146, "best_so_far": -0.0064347474835813046}
+{"call": 21631, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.1129533052444458, "best_so_far": -0.0064347474835813046}
+{"call": 21632, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.4238133132457733, "best_so_far": -0.0064347474835813046}
+{"call": 21633, "smiles": "O=C(NCc1cccc(O)c1)c1cc2ccc(F)cc2o1", "score": -1.2194862365722656, "best_so_far": -0.0064347474835813046}
+{"call": 21634, "smiles": "CC(=O)Nc1ccc(C(=O)N2CCCC(C)(C)C2)cc1", "score": -1.4121530055999756, "best_so_far": -0.0064347474835813046}
+{"call": 21635, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@H](O)Cc1ccccc1", "score": -1.4863394498825073, "best_so_far": -0.0064347474835813046}
+{"call": 21636, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5928033590316772, "best_so_far": -0.0064347474835813046}
+{"call": 21637, "smiles": "CN1CCN(CC(=O)Nc2ccc(-c3ccccc3)cc2)CC1", "score": -1.4769060611724854, "best_so_far": -0.0064347474835813046}
+{"call": 21638, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc([O-])cc3)CC2)cc1", "score": -1.1691335439682007, "best_so_far": -0.0064347474835813046}
+{"call": 21639, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0495388507843018, "best_so_far": -0.0064347474835813046}
+{"call": 21640, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3cccc(F)c3)C2)no1", "score": -1.128682017326355, "best_so_far": -0.0064347474835813046}
+{"call": 21641, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)C[C@H]2C)cc1", "score": -1.157631516456604, "best_so_far": -0.0064347474835813046}
+{"call": 21642, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1", "score": -1.431004524230957, "best_so_far": -0.0064347474835813046}
+{"call": 21643, "smiles": "CC(=O)c1ccc(NC(=O)Cc2ccc(O)cc2)cc1", "score": -1.5548359155654907, "best_so_far": -0.0064347474835813046}
+{"call": 21644, "smiles": "Cc1ccc(C(=O)N2CCCC2C(O)=NCc2ccc(Cl)cc2)cc1", "score": -0.8633126616477966, "best_so_far": -0.0064347474835813046}
+{"call": 21645, "smiles": "Cc1ccc(F)cc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.1411170959472656, "best_so_far": -0.0064347474835813046}
+{"call": 21646, "smiles": "CCc1ccc(C(=O)N2CCCC[C@H]2c2ccc(Cl)cc2)cc1", "score": -1.0370614528656006, "best_so_far": -0.0064347474835813046}
+{"call": 21647, "smiles": "Fc1ccc(N2CCC[C@H]([NH2+]Cc3ccc(Br)cc3)C2)cc1", "score": -1.0615206956863403, "best_so_far": -0.0064347474835813046}
+{"call": 21648, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC[C@@H](Cc2ccccc2)C1", "score": -0.9406525492668152, "best_so_far": -0.0064347474835813046}
+{"call": 21649, "smiles": "C[C@H]1CCC[C@@H](NC(=O)c2ccc(N3CCCC3=O)cc2)C1", "score": -1.1069355010986328, "best_so_far": -0.0064347474835813046}
+{"call": 21650, "smiles": "CC1(c2ccccc2)CCN(C(=O)c2cc(F)c(F)c(F)c2)CC1", "score": -0.5924645066261292, "best_so_far": -0.0064347474835813046}
+{"call": 21651, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2F)C1)c1ccccc1", "score": -1.119268774986267, "best_so_far": -0.0064347474835813046}
+{"call": 21652, "smiles": "Cc1ccc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.5153061747550964, "best_so_far": -0.0064347474835813046}
+{"call": 21653, "smiles": "C[C@@H]1CCCC[C@H]1CNC(=O)C[NH+]1CCc2cc(Cl)ccc2C1", "score": -0.8613260984420776, "best_so_far": -0.0064347474835813046}
+{"call": 21654, "smiles": "Cc1ccc(F)cc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9711421132087708, "best_so_far": -0.0064347474835813046}
+{"call": 21655, "smiles": "CC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1", "score": -1.5332001447677612, "best_so_far": -0.0064347474835813046}
+{"call": 21656, "smiles": "COc1cccc(CNC(=O)c2cc(Br)co2)c1", "score": -1.562766432762146, "best_so_far": -0.0064347474835813046}
+{"call": 21657, "smiles": "Cc1ccccc1C(=O)N1CCC(Nc2ccc(F)cc2)CC1", "score": -1.045853853225708, "best_so_far": -0.0064347474835813046}
+{"call": 21658, "smiles": "Nc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.2068908214569092, "best_so_far": -0.0064347474835813046}
+{"call": 21659, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1903125047683716, "best_so_far": -0.0064347474835813046}
+{"call": 21660, "smiles": "Cc1ccc([C@@H]2CCC[C@@H]2NC(=O)[C@@H]2CC[NH+](C)C2)cc1", "score": -1.1683341264724731, "best_so_far": -0.0064347474835813046}
+{"call": 21661, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)n1", "score": -1.0499399900436401, "best_so_far": -0.0064347474835813046}
+{"call": 21662, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1", "score": -1.0562536716461182, "best_so_far": -0.0064347474835813046}
+{"call": 21663, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1352938413619995, "best_so_far": -0.0064347474835813046}
+{"call": 21664, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.094201922416687, "best_so_far": -0.0064347474835813046}
+{"call": 21665, "smiles": "Nc1cccnc1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.9553975462913513, "best_so_far": -0.0064347474835813046}
+{"call": 21666, "smiles": "O=C(O)c1csc(-c2cccc(C(=O)N3CCCCC3)c2)n1", "score": -0.9533564448356628, "best_so_far": -0.0064347474835813046}
+{"call": 21667, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39827072620391846, "best_so_far": -0.0064347474835813046}
+{"call": 21668, "smiles": "C[C@H]1Cc2nc(C3CCN(C(=O)c4ccc(F)cc4)CC3)sc2C1", "score": -0.3752211034297943, "best_so_far": -0.0064347474835813046}
+{"call": 21669, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9113181829452515, "best_so_far": -0.0064347474835813046}
+{"call": 21670, "smiles": "Cc1ccc(F)cc1C(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.40103527903556824, "best_so_far": -0.0064347474835813046}
+{"call": 21671, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.4797862470149994, "best_so_far": -0.0064347474835813046}
+{"call": 21672, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.47523361444473267, "best_so_far": -0.0064347474835813046}
+{"call": 21673, "smiles": "C[C@@H]1CN(C(=O)NC2CCCCCC2)CC[C@@H]1[NH+]1CCOCC1", "score": -1.2419233322143555, "best_so_far": -0.0064347474835813046}
+{"call": 21674, "smiles": "CN(CC1CCCCC1)C(=O)C[NH+]1CCOC2(CCCCC2)C1", "score": -1.5268208980560303, "best_so_far": -0.0064347474835813046}
+{"call": 21675, "smiles": "C[C@H]1CCCC[NH+]1CCNC(=O)COc1ccccc1", "score": -1.6276187896728516, "best_so_far": -0.0064347474835813046}
+{"call": 21676, "smiles": "Cc1ccc(CC(=O)NCC(=O)N2CCCCCC2)cc1C", "score": -1.358609676361084, "best_so_far": -0.0064347474835813046}
+{"call": 21677, "smiles": "CC[C@@H]1CCCC[NH+]1CC(=O)NCc1ccccc1Br", "score": -1.3290899991989136, "best_so_far": -0.0064347474835813046}
+{"call": 21678, "smiles": "C[C@@H]1CCCCN(C(=O)NC2CCN(c3ccccc3)CC2)C1", "score": -1.2890599966049194, "best_so_far": -0.0064347474835813046}
+{"call": 21679, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1515508890151978, "best_so_far": -0.0064347474835813046}
+{"call": 21680, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1058310270309448, "best_so_far": -0.0064347474835813046}
+{"call": 21681, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.401902675628662, "best_so_far": -0.0064347474835813046}
+{"call": 21682, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2766896486282349, "best_so_far": -0.0064347474835813046}
+{"call": 21683, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.0926547050476074, "best_so_far": -0.0064347474835813046}
+{"call": 21684, "smiles": "O=C(NC1CCN(c2ccc(F)cc2Cl)CC1)c1ccccc1", "score": -1.0073432922363281, "best_so_far": -0.0064347474835813046}
+{"call": 21685, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Cl)c1", "score": -1.036752700805664, "best_so_far": -0.0064347474835813046}
+{"call": 21686, "smiles": "C[C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2cccc(Br)c2)CC1", "score": -0.9237549304962158, "best_so_far": -0.0064347474835813046}
+{"call": 21687, "smiles": "O=C(c1nc2ccccc2c2ccccc12)N1CCN(c2ccccc2)CC1", "score": -0.5709052085876465, "best_so_far": -0.0064347474835813046}
+{"call": 21688, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0196751356124878, "best_so_far": -0.0064347474835813046}
+{"call": 21689, "smiles": "C[C@H]1CN(C(=O)c2ccccc2Cl)CC[NH+]1Cc1ccccc1", "score": -1.0121495723724365, "best_so_far": -0.0064347474835813046}
+{"call": 21690, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.8746706247329712, "best_so_far": -0.0064347474835813046}
+{"call": 21691, "smiles": "O=C(c1ncccc1Cl)N1CCC(Oc2ccc(F)cc2)CC1", "score": -0.9127057194709778, "best_so_far": -0.0064347474835813046}
+{"call": 21692, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44413208961486816, "best_so_far": -0.0064347474835813046}
+{"call": 21693, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.7409077882766724, "best_so_far": -0.0064347474835813046}
+{"call": 21694, "smiles": "O=C(c1cccc2ccc(O)nc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5593907833099365, "best_so_far": -0.0064347474835813046}
+{"call": 21695, "smiles": "O=C([C@H]1CCOC2(CCCCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0410734415054321, "best_so_far": -0.0064347474835813046}
+{"call": 21696, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccoc2)CC1", "score": -1.167709231376648, "best_so_far": -0.0064347474835813046}
+{"call": 21697, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3I)CC2)cc1", "score": -1.041257381439209, "best_so_far": -0.0064347474835813046}
+{"call": 21698, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42881137132644653, "best_so_far": -0.0064347474835813046}
+{"call": 21699, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4536386728286743, "best_so_far": -0.0064347474835813046}
+{"call": 21700, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1O", "score": -0.6084908843040466, "best_so_far": -0.0064347474835813046}
+{"call": 21701, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(C)c3)CC2)ccc1F", "score": -0.5390823483467102, "best_so_far": -0.0064347474835813046}
+{"call": 21702, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1cccc(F)c1", "score": -0.5072563886642456, "best_so_far": -0.0064347474835813046}
+{"call": 21703, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.48204505443573, "best_so_far": -0.0064347474835813046}
+{"call": 21704, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.48425206542015076, "best_so_far": -0.0064347474835813046}
+{"call": 21705, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c(C)c3)C[C@@H]2C)cc1", "score": -0.7177963256835938, "best_so_far": -0.0064347474835813046}
+{"call": 21706, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5125378370285034, "best_so_far": -0.0064347474835813046}
+{"call": 21707, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(O)c2)CCN1c1ccc(Cl)cc1", "score": -0.5589828491210938, "best_so_far": -0.0064347474835813046}
+{"call": 21708, "smiles": "C[C@H]1CN(C(=O)c2cc(F)cc(F)c2)CCN1c1ccc(F)cc1", "score": -0.630559504032135, "best_so_far": -0.0064347474835813046}
+{"call": 21709, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5025326609611511, "best_so_far": -0.0064347474835813046}
+{"call": 21710, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1930689811706543, "best_so_far": -0.0064347474835813046}
+{"call": 21711, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1874401569366455, "best_so_far": -0.0064347474835813046}
+{"call": 21712, "smiles": "O=C(c1ccc(F)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.1452730894088745, "best_so_far": -0.0064347474835813046}
+{"call": 21713, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1381468772888184, "best_so_far": -0.0064347474835813046}
+{"call": 21714, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273533463478088, "best_so_far": -0.0064347474835813046}
+{"call": 21715, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.022912621498108, "best_so_far": -0.0064347474835813046}
+{"call": 21716, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9158778786659241, "best_so_far": -0.0064347474835813046}
+{"call": 21717, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.173957347869873, "best_so_far": -0.0064347474835813046}
+{"call": 21718, "smiles": "O=C(c1cccc(CO)c1)N1CCCC[C@H]1c1cccc(F)c1", "score": -1.0428019762039185, "best_so_far": -0.0064347474835813046}
+{"call": 21719, "smiles": "CC[C@@H]1CCCC[C@@H]1C(=O)N1CCN(c2cccc(C)c2)CC1", "score": -0.9530152678489685, "best_so_far": -0.0064347474835813046}
+{"call": 21720, "smiles": "CC[NH+]1CCCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8711424469947815, "best_so_far": -0.0064347474835813046}
+{"call": 21721, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -0.9235054850578308, "best_so_far": -0.0064347474835813046}
+{"call": 21722, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1C", "score": -0.4710264503955841, "best_so_far": -0.0064347474835813046}
+{"call": 21723, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4180186688899994, "best_so_far": -0.0064347474835813046}
+{"call": 21724, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.418284147977829, "best_so_far": -0.0064347474835813046}
+{"call": 21725, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.3656235337257385, "best_so_far": -0.0064347474835813046}
+{"call": 21726, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5330677628517151, "best_so_far": -0.0064347474835813046}
+{"call": 21727, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5382401943206787, "best_so_far": -0.0064347474835813046}
+{"call": 21728, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.6839207410812378, "best_so_far": -0.0064347474835813046}
+{"call": 21729, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.37494781613349915, "best_so_far": -0.0064347474835813046}
+{"call": 21730, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4421992301940918, "best_so_far": -0.0064347474835813046}
+{"call": 21731, "smiles": "O=C(c1ccc(I)c(Cl)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.21000155806541443, "best_so_far": -0.0064347474835813046}
+{"call": 21732, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.456061989068985, "best_so_far": -0.0064347474835813046}
+{"call": 21733, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.41464611887931824, "best_so_far": -0.0064347474835813046}
+{"call": 21734, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.573814332485199, "best_so_far": -0.0064347474835813046}
+{"call": 21735, "smiles": "C[C@@H]1CN(C(=O)c2ccc(O)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.5943761467933655, "best_so_far": -0.0064347474835813046}
+{"call": 21736, "smiles": "C[C@H]1CN(C(=O)c2ccc(O)c(O)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.6874890923500061, "best_so_far": -0.0064347474835813046}
+{"call": 21737, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.47064706683158875, "best_so_far": -0.0064347474835813046}
+{"call": 21738, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.4860529899597168, "best_so_far": -0.0064347474835813046}
+{"call": 21739, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.3890373706817627, "best_so_far": -0.0064347474835813046}
+{"call": 21740, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.4948606789112091, "best_so_far": -0.0064347474835813046}
+{"call": 21741, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c([O-])c2)CC[C@H]1c1ccc(F)cc1", "score": -0.5619006752967834, "best_so_far": -0.0064347474835813046}
+{"call": 21742, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)ccc1F", "score": -0.5703110694885254, "best_so_far": -0.0064347474835813046}
+{"call": 21743, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5132506489753723, "best_so_far": -0.0064347474835813046}
+{"call": 21744, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.475261390209198, "best_so_far": -0.0064347474835813046}
+{"call": 21745, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.4380577802658081, "best_so_far": -0.0064347474835813046}
+{"call": 21746, "smiles": "Cc1cc(C(=O)N2CC[C@H](c3cccc(F)c3)[C@@H](C)C2)ccc1F", "score": -0.5536598563194275, "best_so_far": -0.0064347474835813046}
+{"call": 21747, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)[C@@H](C)C2)cc1F", "score": -0.5631189942359924, "best_so_far": -0.0064347474835813046}
+{"call": 21748, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1cccc(F)c1", "score": -0.49948498606681824, "best_so_far": -0.0064347474835813046}
+{"call": 21749, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c([NH3+])c2)CCN1c1cccc(F)c1", "score": -0.5651610493659973, "best_so_far": -0.0064347474835813046}
+{"call": 21750, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.5334026217460632, "best_so_far": -0.0064347474835813046}
+{"call": 21751, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.49529382586479187, "best_so_far": -0.0064347474835813046}
+{"call": 21752, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(O)c2)CCN1c1ccc(F)cc1", "score": -0.6245042085647583, "best_so_far": -0.0064347474835813046}
+{"call": 21753, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)cc1F", "score": -0.5681225061416626, "best_so_far": -0.0064347474835813046}
+{"call": 21754, "smiles": "CC(C(=O)N1CCN(Cc2nccn2C)CC1)c1ccccc1", "score": -1.0950980186462402, "best_so_far": -0.0064347474835813046}
+{"call": 21755, "smiles": "O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.3288956880569458, "best_so_far": -0.0064347474835813046}
+{"call": 21756, "smiles": "Cc1ccc(C(=O)N2CCC[NH+](Cc3ccccc3)CC2)cn1", "score": -1.3275097608566284, "best_so_far": -0.0064347474835813046}
+{"call": 21757, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.1940504312515259, "best_so_far": -0.0064347474835813046}
+{"call": 21758, "smiles": "Clc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1Cl", "score": -1.155765175819397, "best_so_far": -0.0064347474835813046}
+{"call": 21759, "smiles": "O=C(c1ccccc1Br)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0370100736618042, "best_so_far": -0.0064347474835813046}
+{"call": 21760, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.0309745073318481, "best_so_far": -0.0064347474835813046}
+{"call": 21761, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3969722986221313, "best_so_far": -0.0064347474835813046}
+{"call": 21762, "smiles": "O=C(c1cccs1)N1CC[C@@H](c2ccccc2)C1", "score": -1.5766364336013794, "best_so_far": -0.0064347474835813046}
+{"call": 21763, "smiles": "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2o1", "score": -1.2531466484069824, "best_so_far": -0.0064347474835813046}
+{"call": 21764, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1997087001800537, "best_so_far": -0.0064347474835813046}
+{"call": 21765, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.160975694656372, "best_so_far": -0.0064347474835813046}
+{"call": 21766, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1105289459228516, "best_so_far": -0.0064347474835813046}
+{"call": 21767, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5387367010116577, "best_so_far": -0.0064347474835813046}
+{"call": 21768, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.300549030303955, "best_so_far": -0.0064347474835813046}
+{"call": 21769, "smiles": "Cc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1", "score": -1.4736714363098145, "best_so_far": -0.0064347474835813046}
+{"call": 21770, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0275217294692993, "best_so_far": -0.0064347474835813046}
+{"call": 21771, "smiles": "O=C(NC[C@H](O)Cc1cccc(F)c1)c1ccc(F)cc1", "score": -1.3760790824890137, "best_so_far": -0.0064347474835813046}
+{"call": 21772, "smiles": "C[C@@H]1CN(c2ccc(CNC3CCCC3)c(Cl)c2)C[C@H](C)O1", "score": -0.9949196577072144, "best_so_far": -0.0064347474835813046}
+{"call": 21773, "smiles": "CC(C)(CNC(=O)c1ccc([NH3+])cc1)c1ccc(Cl)cc1", "score": -1.181743860244751, "best_so_far": -0.0064347474835813046}
+{"call": 21774, "smiles": "O=C(CC1CCCCC1)NC[C@@H](O)Cc1ccc(Cl)cc1", "score": -1.515591025352478, "best_so_far": -0.0064347474835813046}
+{"call": 21775, "smiles": "Cc1ccc(CC2CCN(C(=O)[C@H]3CC[C@H](F)C3)CC2)o1", "score": -1.1729153394699097, "best_so_far": -0.0064347474835813046}
+{"call": 21776, "smiles": "O=CN1CCN(c2ccc(F)cc2)CC1", "score": -1.6943334341049194, "best_so_far": -0.0064347474835813046}
+{"call": 21777, "smiles": "CC(C)(C)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -1.135607361793518, "best_so_far": -0.0064347474835813046}
+{"call": 21778, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2cccc(F)c2)CC1", "score": -0.9308974742889404, "best_so_far": -0.0064347474835813046}
+{"call": 21779, "smiles": "O=C(Cc1ccc(O)cc1)NCc1nc2ccccc2o1", "score": -1.445512056350708, "best_so_far": -0.0064347474835813046}
+{"call": 21780, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.2683727741241455, "best_so_far": -0.0064347474835813046}
+{"call": 21781, "smiles": "C[NH+]1CCC[C@H](NC(=O)NCc2ccccc2)C1", "score": -1.6680513620376587, "best_so_far": -0.0064347474835813046}
+{"call": 21782, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.442858338356018, "best_so_far": -0.0064347474835813046}
+{"call": 21783, "smiles": "O=C(NCc1ccc(F)cn1)c1ccc2c(c1)CCCC2", "score": -1.0342808961868286, "best_so_far": -0.0064347474835813046}
+{"call": 21784, "smiles": "O=C(C1CCCCC1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "score": -0.7601475715637207, "best_so_far": -0.0064347474835813046}
+{"call": 21785, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0314350128173828, "best_so_far": -0.0064347474835813046}
+{"call": 21786, "smiles": "Cc1nnc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)s1", "score": -0.7898821234703064, "best_so_far": -0.0064347474835813046}
+{"call": 21787, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0723310708999634, "best_so_far": -0.0064347474835813046}
+{"call": 21788, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8288220167160034, "best_so_far": -0.0064347474835813046}
+{"call": 21789, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6252394914627075, "best_so_far": -0.0064347474835813046}
+{"call": 21790, "smiles": "c1ccc(N2CC[NH+](C3CC[NH+](C[C@@H]4CCCO4)CC3)CC2)cc1", "score": -1.3490628004074097, "best_so_far": -0.0064347474835813046}
+{"call": 21791, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(CC2CCCCO2)CC1", "score": -0.9091556072235107, "best_so_far": -0.0064347474835813046}
+{"call": 21792, "smiles": "O=C(c1ccc(F)cc1I)N1CC[NH+](C[C@H]2CCCOC2)CC1", "score": -0.8312565684318542, "best_so_far": -0.0064347474835813046}
+{"call": 21793, "smiles": "c1ccc(N2CCN(Cc3nc(C4CCCCC4)no3)CC2)cc1", "score": -1.1742559671401978, "best_so_far": -0.0064347474835813046}
+{"call": 21794, "smiles": "O=C([C@@H]1CCCC[NH2+]C1)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -1.131770133972168, "best_so_far": -0.0064347474835813046}
+{"call": 21795, "smiles": "O=C(Nc1ccccc1Cl)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9918511509895325, "best_so_far": -0.0064347474835813046}
+{"call": 21796, "smiles": "[NH3+]C1(C(=O)N2CCN(Cc3ccc(O)cc3)CC2)CCC1", "score": -1.453268051147461, "best_so_far": -0.0064347474835813046}
+{"call": 21797, "smiles": "Cc1cccnc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9188612699508667, "best_so_far": -0.0064347474835813046}
+{"call": 21798, "smiles": "Cc1ccc(S(=O)(=O)N2CC[NH+](CC3CCCC3)CC2)cc1C", "score": -1.1512595415115356, "best_so_far": -0.0064347474835813046}
+{"call": 21799, "smiles": "OC(=NCc1ccccc1)Nc1ccc(CN2CCCC2)cc1", "score": -1.5268404483795166, "best_so_far": -0.0064347474835813046}
+{"call": 21800, "smiles": "O=C(C1CCCC1)N1C[C@@H]2C[NH+](CC3CCCCC3)CC[C@H]2C1", "score": -1.0695998668670654, "best_so_far": -0.0064347474835813046}
+{"call": 21801, "smiles": "c1cc(N2CCCC2)ccc1CNCC1CCCC1", "score": -1.6165435314178467, "best_so_far": -0.0064347474835813046}
+{"call": 21802, "smiles": "Cc1ccccc1NC(=O)c1cn(-c2ccc(F)cc2)nc1C", "score": -0.764101505279541, "best_so_far": -0.0064347474835813046}
+{"call": 21803, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(-c3ccccc3[NH3+])cc2)C1", "score": -1.2210195064544678, "best_so_far": -0.0064347474835813046}
+{"call": 21804, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1133452653884888, "best_so_far": -0.0064347474835813046}
+{"call": 21805, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9829965233802795, "best_so_far": -0.0064347474835813046}
+{"call": 21806, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0561347007751465, "best_so_far": -0.0064347474835813046}
+{"call": 21807, "smiles": "O=C1Cc2cc(C(=O)NCC3CCCCC3)ccc2N1", "score": -1.3422788381576538, "best_so_far": -0.0064347474835813046}
+{"call": 21808, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3cc(C)[nH]n3)C2)cc1", "score": -1.071719765663147, "best_so_far": -0.0064347474835813046}
+{"call": 21809, "smiles": "O=C(NC1CC[NH+](C2CCCC2)CC1)c1ccc2[nH]ncc2c1", "score": -0.9486738443374634, "best_so_far": -0.0064347474835813046}
+{"call": 21810, "smiles": "CC1(C)CC[C@H](NC(=O)c2ccc(-n3cccn3)cc2)C1", "score": -1.3512576818466187, "best_so_far": -0.0064347474835813046}
+{"call": 21811, "smiles": "C[C@H]1CN(C(=O)Nc2ncccc2F)CCN1c1ccccc1", "score": -0.9245664477348328, "best_so_far": -0.0064347474835813046}
+{"call": 21812, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOC3=O)cc2)cn1", "score": -1.1766445636749268, "best_so_far": -0.0064347474835813046}
+{"call": 21813, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1756218671798706, "best_so_far": -0.0064347474835813046}
+{"call": 21814, "smiles": "CSc1ccc(C(=O)NCc2csc(C)n2)cc1", "score": -1.2658801078796387, "best_so_far": -0.0064347474835813046}
+{"call": 21815, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)c1ccc(-c2ncccc2O)cc1", "score": -1.1259547472000122, "best_so_far": -0.0064347474835813046}
+{"call": 21816, "smiles": "O=C1C[C@@H]([NH+]2CCC(NC(=O)c3ccccc3)CC2)CCN1", "score": -1.3431390523910522, "best_so_far": -0.0064347474835813046}
+{"call": 21817, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.085828423500061, "best_so_far": -0.0064347474835813046}
+{"call": 21818, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6252453923225403, "best_so_far": -0.0064347474835813046}
+{"call": 21819, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5326479077339172, "best_so_far": -0.0064347474835813046}
+{"call": 21820, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45198896527290344, "best_so_far": -0.0064347474835813046}
+{"call": 21821, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4697871506214142, "best_so_far": -0.0064347474835813046}
+{"call": 21822, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8464093804359436, "best_so_far": -0.0064347474835813046}
+{"call": 21823, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -1.0403586626052856, "best_so_far": -0.0064347474835813046}
+{"call": 21824, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "score": -1.1075339317321777, "best_so_far": -0.0064347474835813046}
+{"call": 21825, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.2835267782211304, "best_so_far": -0.0064347474835813046}
+{"call": 21826, "smiles": "C[NH+]1CCC[C@H](C(=O)NC2CC(c3ccc(Br)cc3)C2)C1", "score": -0.9814041256904602, "best_so_far": -0.0064347474835813046}
+{"call": 21827, "smiles": "O=C(Nc1ccc(-c2ccccc2F)cc1)c1ccc(O)cc1", "score": -1.1268779039382935, "best_so_far": -0.0064347474835813046}
+{"call": 21828, "smiles": "Cc1ccccc1NC(=O)c1cnn(-c2ccc(F)cc2)c1C", "score": -0.7693974375724792, "best_so_far": -0.0064347474835813046}
+{"call": 21829, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.1099152565002441, "best_so_far": -0.0064347474835813046}
+{"call": 21830, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(Br)cc2)C1)c1ccccc1F", "score": -0.9787341952323914, "best_so_far": -0.0064347474835813046}
+{"call": 21831, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1cccc(-c2ccc(F)cc2)c1", "score": -0.9951016902923584, "best_so_far": -0.0064347474835813046}
+{"call": 21832, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.0693731307983398, "best_so_far": -0.0064347474835813046}
+{"call": 21833, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0275211334228516, "best_so_far": -0.0064347474835813046}
+{"call": 21834, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](C[C@H]2CCCOC2)CC1", "score": -0.9818960428237915, "best_so_far": -0.0064347474835813046}
+{"call": 21835, "smiles": "Cc1cc([NH3+])ccc1C(=O)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.0988904237747192, "best_so_far": -0.0064347474835813046}
+{"call": 21836, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](CC2CCOCC2)CC1", "score": -1.0756518840789795, "best_so_far": -0.0064347474835813046}
+{"call": 21837, "smiles": "Cc1cccc(C(=O)N2CC[NH+](CC3CCOCC3)CC2)c1F", "score": -1.0262130498886108, "best_so_far": -0.0064347474835813046}
+{"call": 21838, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(CC2CCCCC2)CC1", "score": -0.7107338309288025, "best_so_far": -0.0064347474835813046}
+{"call": 21839, "smiles": "O=C(c1ccc(Br)cc1Cl)N1CCN(CC2CCCCO2)CC1", "score": -0.7782493233680725, "best_so_far": -0.0064347474835813046}
+{"call": 21840, "smiles": "Cc1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)c(Cl)c1", "score": -0.9054417610168457, "best_so_far": -0.0064347474835813046}
+{"call": 21841, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(CC2CCCCC2)CC1", "score": -0.6857205629348755, "best_so_far": -0.0064347474835813046}
+{"call": 21842, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0032325983047485, "best_so_far": -0.0064347474835813046}
+{"call": 21843, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.120484471321106, "best_so_far": -0.0064347474835813046}
+{"call": 21844, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9613093137741089, "best_so_far": -0.0064347474835813046}
+{"call": 21845, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ncccc3C)CC2)cc1", "score": -1.0414224863052368, "best_so_far": -0.0064347474835813046}
+{"call": 21846, "smiles": "Cc1cc(F)ccc1NC(=O)[C@H]1CCCN(c2ccccc2)C1", "score": -1.139434814453125, "best_so_far": -0.0064347474835813046}
+{"call": 21847, "smiles": "O=C(NCC(O)=NCCc1ccccc1)c1ccc(F)cc1", "score": -1.5547281503677368, "best_so_far": -0.0064347474835813046}
+{"call": 21848, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0687190294265747, "best_so_far": -0.0064347474835813046}
+{"call": 21849, "smiles": "O=C(N[C@@H]1CC12CC[NH2+]CC2)N1CCO[C@@H](c2ccccc2)C1", "score": -1.4499151706695557, "best_so_far": -0.0064347474835813046}
+{"call": 21850, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4539496898651123, "best_so_far": -0.0064347474835813046}
+{"call": 21851, "smiles": "O=C(c1cc2ccccc2nc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.32933512330055237, "best_so_far": -0.0064347474835813046}
+{"call": 21852, "smiles": "O=C(c1cc(F)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36405834555625916, "best_so_far": -0.0064347474835813046}
+{"call": 21853, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46098512411117554, "best_so_far": -0.0064347474835813046}
+{"call": 21854, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5764638781547546, "best_so_far": -0.0064347474835813046}
+{"call": 21855, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4614039957523346, "best_so_far": -0.0064347474835813046}
+{"call": 21856, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5988037586212158, "best_so_far": -0.0064347474835813046}
+{"call": 21857, "smiles": "O=C(c1cnc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4732450842857361, "best_so_far": -0.0064347474835813046}
+{"call": 21858, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3914017081260681, "best_so_far": -0.0064347474835813046}
+{"call": 21859, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4923799932003021, "best_so_far": -0.0064347474835813046}
+{"call": 21860, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.491786390542984, "best_so_far": -0.0064347474835813046}
+{"call": 21861, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6476584672927856, "best_so_far": -0.0064347474835813046}
+{"call": 21862, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584627151489258, "best_so_far": -0.0064347474835813046}
+{"call": 21863, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.38670602440834045, "best_so_far": -0.0064347474835813046}
+{"call": 21864, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.575861394405365, "best_so_far": -0.0064347474835813046}
+{"call": 21865, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.466013103723526, "best_so_far": -0.0064347474835813046}
+{"call": 21866, "smiles": "O=C(c1ccc(Br)cc1Cl)N1CCN(CC2CCCCC2)CC1", "score": -0.724920928478241, "best_so_far": -0.0064347474835813046}
+{"call": 21867, "smiles": "O=C(c1ccc(O)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -1.1249374151229858, "best_so_far": -0.0064347474835813046}
+{"call": 21868, "smiles": "O=C(c1ccc(F)cc1Br)N1CCN(CC2CCCCC2)CC1", "score": -0.7909628748893738, "best_so_far": -0.0064347474835813046}
+{"call": 21869, "smiles": "O=C(c1ccc(F)cc1O)N1CCN(CC2CCCCC2)CC1", "score": -1.012384057044983, "best_so_far": -0.0064347474835813046}
+{"call": 21870, "smiles": "O=C(c1ccc(Cl)cc1Br)N1CCN(CC2CCCCC2)CC1", "score": -0.6784781217575073, "best_so_far": -0.0064347474835813046}
+{"call": 21871, "smiles": "O=C(C1CCCCC1)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -0.8867497444152832, "best_so_far": -0.0064347474835813046}
+{"call": 21872, "smiles": "Cc1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)c(F)c1", "score": -0.9779870510101318, "best_so_far": -0.0064347474835813046}
+{"call": 21873, "smiles": "O=C(c1ccc(I)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -0.7221918702125549, "best_so_far": -0.0064347474835813046}
+{"call": 21874, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)Nc1ccccc1F", "score": -0.6331577897071838, "best_so_far": -0.0064347474835813046}
+{"call": 21875, "smiles": "Cc1nn(-c2ccc(N)cc2)cc1C(=O)Nc1ccccc1F", "score": -0.7218418121337891, "best_so_far": -0.0064347474835813046}
+{"call": 21876, "smiles": "Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)cc2)n1", "score": -0.9068828225135803, "best_so_far": -0.0064347474835813046}
+{"call": 21877, "smiles": "Cc1ccc(-n2cc(C(=O)Nc3ccccc3C)c(C)n2)cc1", "score": -0.8348532915115356, "best_so_far": -0.0064347474835813046}
+{"call": 21878, "smiles": "O=C(c1ccc(Cl)cc1O)N1CCN(CC2CCCCO2)CC1", "score": -1.0677905082702637, "best_so_far": -0.0064347474835813046}
+{"call": 21879, "smiles": "O=C(c1ccc(O)cc1F)N1CCN(CC2CCCCO2)CC1", "score": -1.196380615234375, "best_so_far": -0.0064347474835813046}
+{"call": 21880, "smiles": "Cc1ccc(C(=O)N2CCN(CC3CCCCO3)CC2)c(Cl)c1", "score": -0.9924855828285217, "best_so_far": -0.0064347474835813046}
+{"call": 21881, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(C[C@H]2CCCCO2)CC1", "score": -0.9983718991279602, "best_so_far": -0.0064347474835813046}
+{"call": 21882, "smiles": "Fc1ccc(N2CC[C@H]([NH2+]Cc3cc(F)ccc3F)C2)cc1", "score": -0.8883270621299744, "best_so_far": -0.0064347474835813046}
+{"call": 21883, "smiles": "CC(C)(C)C(=O)NCc1ccc(N2CCNC2=O)cc1", "score": -1.310844898223877, "best_so_far": -0.0064347474835813046}
+{"call": 21884, "smiles": "CC(C)[C@@H](C(=O)NCC1CCCCC1)c1ccc(Cl)cc1", "score": -1.2417274713516235, "best_so_far": -0.0064347474835813046}
+{"call": 21885, "smiles": "O=C(c1cc2ccccc2o1)N1CC[C@@H](C[NH+]2CCCCC2)C1", "score": -1.2465177774429321, "best_so_far": -0.0064347474835813046}
+{"call": 21886, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0801743268966675, "best_so_far": -0.0064347474835813046}
+{"call": 21887, "smiles": "CC[C@H]([NH3+])C(=O)N[C@H]1CCCC[C@H]1Cc1ccc(Br)cc1", "score": -1.1288381814956665, "best_so_far": -0.0064347474835813046}
+{"call": 21888, "smiles": "CC(=O)N1CCCC(C)(C)C1", "score": -1.861009955406189, "best_so_far": -0.0064347474835813046}
+{"call": 21889, "smiles": "N[C@H](CC(=O)Nc1ccc(-c2nn[n-]n2)cc1)c1ccccc1", "score": -1.1077287197113037, "best_so_far": -0.0064347474835813046}
+{"call": 21890, "smiles": "Cn1ccc(CC(=O)Nc2ccn(C3CCCCC3)n2)n1", "score": -1.2537754774093628, "best_so_far": -0.0064347474835813046}
+{"call": 21891, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1756874322891235, "best_so_far": -0.0064347474835813046}
+{"call": 21892, "smiles": "O=C(NC1CCCCC1)NC(CO)[C@@H]1CCCc2ccccc21", "score": -1.2995116710662842, "best_so_far": -0.0064347474835813046}
+{"call": 21893, "smiles": "CN(C)c1ccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1", "score": -1.0919954776763916, "best_so_far": -0.0064347474835813046}
+{"call": 21894, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1160888671875, "best_so_far": -0.0064347474835813046}
+{"call": 21895, "smiles": "[NH3+]c1ccc(C(=O)Nc2cnc(-c3ccccc3)nc2)c(F)c1", "score": -0.9155606627464294, "best_so_far": -0.0064347474835813046}
+{"call": 21896, "smiles": "Cn1cc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)cn1", "score": -1.2258220911026, "best_so_far": -0.0064347474835813046}
+{"call": 21897, "smiles": "O=C(CCCc1ccc(Br)cc1)NCc1ccc(F)cc1", "score": -1.4797085523605347, "best_so_far": -0.0064347474835813046}
+{"call": 21898, "smiles": "C[C@@H]1CN(Cc2ccc(Br)cc2)CC[NH+]1Cc1ccccc1", "score": -1.4302666187286377, "best_so_far": -0.0064347474835813046}
+{"call": 21899, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1933716535568237, "best_so_far": -0.0064347474835813046}
+{"call": 21900, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)N1CCCCCC1", "score": -1.194262981414795, "best_so_far": -0.0064347474835813046}
+{"call": 21901, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1", "score": -1.0051536560058594, "best_so_far": -0.0064347474835813046}
+{"call": 21902, "smiles": "O=C(Cc1ccc(I)cc1)NCc1cc2ccccc2o1", "score": -1.4209383726119995, "best_so_far": -0.0064347474835813046}
+{"call": 21903, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.1814976930618286, "best_so_far": -0.0064347474835813046}
+{"call": 21904, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)C1", "score": -1.2308255434036255, "best_so_far": -0.0064347474835813046}
+{"call": 21905, "smiles": "O=C(Nc1ccc(N2CCOCC2)nc1)[C@@H]1CC12CCCCC2", "score": -1.2907661199569702, "best_so_far": -0.0064347474835813046}
+{"call": 21906, "smiles": "Nc1ccc(C(=O)N2CCC(CCc3ccccc3)CC2)cc1", "score": -1.4777165651321411, "best_so_far": -0.0064347474835813046}
+{"call": 21907, "smiles": "c1ccc(C[NH+]2CCN3CC[NH+](Cc4ccccc4)CC3C2)cc1", "score": -1.4146209955215454, "best_so_far": -0.0064347474835813046}
+{"call": 21908, "smiles": "CC1(C)CCN(C(=O)Nc2ccc(-n3cccn3)cc2)C1", "score": -1.3882313966751099, "best_so_far": -0.0064347474835813046}
+{"call": 21909, "smiles": "CCOc1ccc(N)cc1", "score": -1.9974324703216553, "best_so_far": -0.0064347474835813046}
+{"call": 21910, "smiles": "C[NH+]1CCN(C(=O)Nc2ccc(-c3ccccc3O)cc2)CC1", "score": -1.1881223917007446, "best_so_far": -0.0064347474835813046}
+{"call": 21911, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0307866334915161, "best_so_far": -0.0064347474835813046}
+{"call": 21912, "smiles": "O=C([O-])N1CCN(C(=O)COc2ccc(F)cc2)CC1", "score": -1.4397761821746826, "best_so_far": -0.0064347474835813046}
+{"call": 21913, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Br)cc3)no2)c(C)c1", "score": -0.9469059705734253, "best_so_far": -0.0064347474835813046}
+{"call": 21914, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(Cl)c1", "score": -0.9061058163642883, "best_so_far": -0.0064347474835813046}
+{"call": 21915, "smiles": "Cn1cc(C(=O)NCc2ccc([O-])cc2)c2ccccc21", "score": -1.1416586637496948, "best_so_far": -0.0064347474835813046}
+{"call": 21916, "smiles": "FC1(F)CCC(CNc2ncccc2-c2ccccc2Br)C1", "score": -0.7715346217155457, "best_so_far": -0.0064347474835813046}
+{"call": 21917, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(F)c2)CC1", "score": -0.913098931312561, "best_so_far": -0.0064347474835813046}
+{"call": 21918, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1F", "score": -1.0729628801345825, "best_so_far": -0.0064347474835813046}
+{"call": 21919, "smiles": "O=C(NC1CC(c2ccccc2)C1)c1ccc(F)c(O)c1", "score": -1.1850676536560059, "best_so_far": -0.0064347474835813046}
+{"call": 21920, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccccc1-c1ccccc1", "score": -1.1317007541656494, "best_so_far": -0.0064347474835813046}
+{"call": 21921, "smiles": "O=C(c1ccccc1)N1CCN(CCc2ccc(F)cc2)CC1", "score": -1.3445378541946411, "best_so_far": -0.0064347474835813046}
+{"call": 21922, "smiles": "Cc1coc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1", "score": -1.2972817420959473, "best_so_far": -0.0064347474835813046}
+{"call": 21923, "smiles": "O=C(c1ccc(Cl)cc1)N1CCNCC1", "score": -1.6317644119262695, "best_so_far": -0.0064347474835813046}
+{"call": 21924, "smiles": "Cc1cccnc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -0.9800419807434082, "best_so_far": -0.0064347474835813046}
+{"call": 21925, "smiles": "CC(C)C(C)(O)c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.5248894691467285, "best_so_far": -0.0064347474835813046}
+{"call": 21926, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.9961263537406921, "best_so_far": -0.0064347474835813046}
+{"call": 21927, "smiles": "C[C@@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0999698638916016, "best_so_far": -0.0064347474835813046}
+{"call": 21928, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.5312178134918213, "best_so_far": -0.0064347474835813046}
+{"call": 21929, "smiles": "O=C(Cc1nc2ccc(F)cc2[nH]1)NCc1ccccc1", "score": -1.2002487182617188, "best_so_far": -0.0064347474835813046}
+{"call": 21930, "smiles": "Cc1ccc2[nH]cc(CNC(=O)Cc3ccccc3)c2c1", "score": -1.384692907333374, "best_so_far": -0.0064347474835813046}
+{"call": 21931, "smiles": "CC[C@H](C)C(=O)NC1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.4101101160049438, "best_so_far": -0.0064347474835813046}
+{"call": 21932, "smiles": "O=C(Nc1cc(Cl)ccc1Cl)c1ccc(-c2ccccc2)cc1", "score": -0.9003793001174927, "best_so_far": -0.0064347474835813046}
+{"call": 21933, "smiles": "CC(O)CN(C)C(=O)CCCc1ccc(N2CCOCC2)cc1", "score": -1.496554970741272, "best_so_far": -0.0064347474835813046}
+{"call": 21934, "smiles": "CN(C(=O)C[NH+]1CCSCC1)c1ccc(-c2ccccc2)cc1", "score": -1.2829686403274536, "best_so_far": -0.0064347474835813046}
+{"call": 21935, "smiles": "CN(Cc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1", "score": -1.117649793624878, "best_so_far": -0.0064347474835813046}
+{"call": 21936, "smiles": "CN(C)c1ccc(-c2nn(Cc3ccccc3)cc2N)cc1", "score": -1.1445192098617554, "best_so_far": -0.0064347474835813046}
+{"call": 21937, "smiles": "O=C(O)CN1CCC[C@H](NC(=O)Cc2ccccc2)C1", "score": -1.6580350399017334, "best_so_far": -0.0064347474835813046}
+{"call": 21938, "smiles": "O=C(NCc1ccccc1)Nc1ccc(Br)cc1", "score": -1.5749863386154175, "best_so_far": -0.0064347474835813046}
+{"call": 21939, "smiles": "CC(C)(C)C(NC(=O)c1ccc(N)cc1)c1ccccc1", "score": -1.2933486700057983, "best_so_far": -0.0064347474835813046}
+{"call": 21940, "smiles": "Cc1cccnc1C(=O)N[C@H]1C[C@H](C)C[C@H](c2ccccc2)C1", "score": -0.9899232387542725, "best_so_far": -0.0064347474835813046}
+{"call": 21941, "smiles": "O=C(NCc1ccccc1)Nc1ccc(Br)cc1", "score": -1.5749878883361816, "best_so_far": -0.0064347474835813046}
+{"call": 21942, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.8823841214179993, "best_so_far": -0.0064347474835813046}
+{"call": 21943, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0196677446365356, "best_so_far": -0.0064347474835813046}
+{"call": 21944, "smiles": "O=C(c1ccc(O)cc1F)N1CCC[C@H](Cc2ccccc2)C1", "score": -1.1129108667373657, "best_so_far": -0.0064347474835813046}
+{"call": 21945, "smiles": "Cc1ccccc1-n1c(C)nnc1NCc1ccc(F)cc1", "score": -0.8256239891052246, "best_so_far": -0.0064347474835813046}
+{"call": 21946, "smiles": "Cc1ccc(C[NH2+][C@H]2CC[C@](O)(c3ccccc3C)C2)cc1", "score": -1.4489539861679077, "best_so_far": -0.0064347474835813046}
+{"call": 21947, "smiles": "Cn1cc(NCc2ccc(Cl)cc2)c(-c2ccccc2F)n1", "score": -0.8254689574241638, "best_so_far": -0.0064347474835813046}
+{"call": 21948, "smiles": "Cc1ccc(CSc2nnc(O)n2-c2ccccc2Cl)cc1", "score": -0.8806796073913574, "best_so_far": -0.0064347474835813046}
+{"call": 21949, "smiles": "O=C(c1ccc(Cl)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9771816730499268, "best_so_far": -0.0064347474835813046}
+{"call": 21950, "smiles": "O=C(c1ccc(Br)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.953300952911377, "best_so_far": -0.0064347474835813046}
+{"call": 21951, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.8972474932670593, "best_so_far": -0.0064347474835813046}
+{"call": 21952, "smiles": "Cc1cc(N)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.131677508354187, "best_so_far": -0.0064347474835813046}
+{"call": 21953, "smiles": "O=C(Nc1ccc(I)cc1F)c1ccc(-c2ccccc2)cc1", "score": -0.9052216410636902, "best_so_far": -0.0064347474835813046}
+{"call": 21954, "smiles": "Cc1ccccc1NC(=O)N1C[C@@H](c2ccccc2)O[C@@H](C)C1", "score": -1.2941834926605225, "best_so_far": -0.0064347474835813046}
+{"call": 21955, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Br)c1", "score": -1.0009140968322754, "best_so_far": -0.0064347474835813046}
+{"call": 21956, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCO[C@H](c2ccccc2)C1", "score": -0.9602837562561035, "best_so_far": -0.0064347474835813046}
+{"call": 21957, "smiles": "Cc1ccc(F)cc1-c1nc(COc2ccc(F)cc2)no1", "score": -0.9444456100463867, "best_so_far": -0.0064347474835813046}
+{"call": 21958, "smiles": "Fc1ccc(OCc2noc(-c3ccc(Br)cc3Cl)n2)cc1", "score": -0.7351219654083252, "best_so_far": -0.0064347474835813046}
+{"call": 21959, "smiles": "Cc1ccc(-c2nc(COc3ccc(Br)cc3C)no2)cc1", "score": -1.044994592666626, "best_so_far": -0.0064347474835813046}
+{"call": 21960, "smiles": "Cc1ccc(Cl)c(-c2noc(COc3ccc(Br)cc3)n2)c1", "score": -0.8189336061477661, "best_so_far": -0.0064347474835813046}
+{"call": 21961, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.9926470518112183, "best_so_far": -0.0064347474835813046}
+{"call": 21962, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)o1", "score": -1.2868928909301758, "best_so_far": -0.0064347474835813046}
+{"call": 21963, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)c1", "score": -1.0249931812286377, "best_so_far": -0.0064347474835813046}
+{"call": 21964, "smiles": "Cc1cccc([C@H]2CCC[C@H]2NC(=O)[C@H]2CC[NH+](C)C2)c1", "score": -1.1629045009613037, "best_so_far": -0.0064347474835813046}
+{"call": 21965, "smiles": "Cc1ccc(-c2nc(COc3cc(C)ccc3C)no2)cc1", "score": -1.0881292819976807, "best_so_far": -0.0064347474835813046}
+{"call": 21966, "smiles": "Cc1ccc(-c2nc(COc3ccc(Br)cc3F)no2)cc1", "score": -0.8789381980895996, "best_so_far": -0.0064347474835813046}
+{"call": 21967, "smiles": "Fc1ccc(-c2noc(COc3ccc(Br)cc3Cl)n2)cc1", "score": -0.7503529787063599, "best_so_far": -0.0064347474835813046}
+{"call": 21968, "smiles": "Oc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "score": -0.887974202632904, "best_so_far": -0.0064347474835813046}
+{"call": 21969, "smiles": "Cc1cccnc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0414445400238037, "best_so_far": -0.0064347474835813046}
+{"call": 21970, "smiles": "CC(C)(C)COC1CCN(C(=O)c2cccc(Cl)c2)CC1", "score": -1.3034828901290894, "best_so_far": -0.0064347474835813046}
+{"call": 21971, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(C)c1", "score": -1.1493809223175049, "best_so_far": -0.0064347474835813046}
+{"call": 21972, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(N)cc2)CC1", "score": -1.161382794380188, "best_so_far": -0.0064347474835813046}
+{"call": 21973, "smiles": "Cc1cc(C)cc(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)c1", "score": -1.2564976215362549, "best_so_far": -0.0064347474835813046}
+{"call": 21974, "smiles": "Cc1cc(NC(=O)c2ccncc2F)cc(-c2ccccc2)n1", "score": -0.9175865650177002, "best_so_far": -0.0064347474835813046}
+{"call": 21975, "smiles": "Cc1nccnc1C(=O)N[C@H]1C[C@H](C)C[C@H](c2ccccc2)C1", "score": -0.8858557343482971, "best_so_far": -0.0064347474835813046}
+{"call": 21976, "smiles": "Cc1ncncc1C(=O)N[C@H]1C[C@H](c2ccccc2)C12CCC2", "score": -0.9268993139266968, "best_so_far": -0.0064347474835813046}
+{"call": 21977, "smiles": "Nc1ccc(-c2nc(COc3ccc(F)cc3F)no2)cc1", "score": -0.9104039072990417, "best_so_far": -0.0064347474835813046}
+{"call": 21978, "smiles": "Cc1cc(Cl)ccc1CSc1nnc(-c2ccc(F)cc2)o1", "score": -0.7617067694664001, "best_so_far": -0.0064347474835813046}
+{"call": 21979, "smiles": "Fc1ccc(Cc2nc(Cc3ccc(Br)cc3F)no2)cc1", "score": -0.8568613529205322, "best_so_far": -0.0064347474835813046}
+{"call": 21980, "smiles": "Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)c(C)c1", "score": -0.9365905523300171, "best_so_far": -0.0064347474835813046}
+{"call": 21981, "smiles": "Cc1cc(Br)ccc1OCc1nc(-c2ccc(F)cc2)no1", "score": -0.8837275505065918, "best_so_far": -0.0064347474835813046}
+{"call": 21982, "smiles": "Cc1ccc(-c2nc(COc3ccc(C)cc3Cl)no2)cc1", "score": -0.9629948139190674, "best_so_far": -0.0064347474835813046}
+{"call": 21983, "smiles": "Fc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "score": -0.755699634552002, "best_so_far": -0.0064347474835813046}
+{"call": 21984, "smiles": "Cc1ccc(Cl)c(OCc2noc(-c3ccc(F)cc3)n2)c1", "score": -0.8939107060432434, "best_so_far": -0.0064347474835813046}
+{"call": 21985, "smiles": "Fc1ccc(-c2noc(COc3cc(Cl)ccc3F)n2)cc1", "score": -0.8461951017379761, "best_so_far": -0.0064347474835813046}
+{"call": 21986, "smiles": "Nc1ccc(F)cc1-c1noc(COc2ccc(F)cc2)n1", "score": -0.9148527383804321, "best_so_far": -0.0064347474835813046}
+{"call": 21987, "smiles": "Oc1ccc(I)c(-c2nc(COc3ccc(F)cc3)no2)c1", "score": -0.8651450872421265, "best_so_far": -0.0064347474835813046}
+{"call": 21988, "smiles": "Cc1ccc(C)c(OCc2nnc(-c3ccc(N)cc3)o2)c1", "score": -1.0632789134979248, "best_so_far": -0.0064347474835813046}
+{"call": 21989, "smiles": "Cc1ccccc1-n1c(C)nnc1NCc1ccc(Br)cc1", "score": -0.7193425297737122, "best_so_far": -0.0064347474835813046}
+{"call": 21990, "smiles": "Cc1cnn(-c2ccccc2I)c1NCc1ccc(F)cc1", "score": -0.7378851175308228, "best_so_far": -0.0064347474835813046}
+{"call": 21991, "smiles": "Cc1cc(NCc2ccc(Cl)cc2)n(-c2ccccc2Cl)n1", "score": -0.7832422256469727, "best_so_far": -0.0064347474835813046}
+{"call": 21992, "smiles": "Cc1ccccc1-c1nn(C)cc1NCc1ccc(Br)cc1", "score": -0.8641769289970398, "best_so_far": -0.0064347474835813046}
+{"call": 21993, "smiles": "Cc1ccc(CNc2cc(C)nn2-c2ccccc2F)cc1", "score": -1.0851658582687378, "best_so_far": -0.0064347474835813046}
+{"call": 21994, "smiles": "Cc1cc(NCc2ccc(Br)cc2)n(-c2ccccc2Cl)n1", "score": -0.7515406608581543, "best_so_far": -0.0064347474835813046}
+{"call": 21995, "smiles": "Cc1cc(NCc2ccc(O)cc2)n(-c2ccccc2C)n1", "score": -1.0927921533584595, "best_so_far": -0.0064347474835813046}
+{"call": 21996, "smiles": "Cc1nnc(NCc2ccc(Cl)cc2)n1-c1ccccc1Cl", "score": -0.6214777827262878, "best_so_far": -0.0064347474835813046}
+{"call": 21997, "smiles": "Fc1ccc(-c2noc(CNc3ccc(F)cc3F)n2)cc1", "score": -0.806483268737793, "best_so_far": -0.0064347474835813046}
+{"call": 21998, "smiles": "Fc1ccc(-c2noc(COc3ccc(Br)cc3F)n2)cc1", "score": -0.813989520072937, "best_so_far": -0.0064347474835813046}
+{"call": 21999, "smiles": "Fc1ccc(-c2noc(COc3ccc(Br)cc3Cl)n2)cc1", "score": -0.7581815719604492, "best_so_far": -0.0064347474835813046}
+{"call": 22000, "smiles": "Fc1ccc(-c2nc(COc3ccc(F)cc3Cl)no2)cc1", "score": -0.8328209519386292, "best_so_far": -0.0064347474835813046}
+{"call": 22001, "smiles": "Cc1cc(NCc2ccc(Cl)cc2)n(-c2ccccc2Cl)n1", "score": -0.7705172896385193, "best_so_far": -0.0064347474835813046}
+{"call": 22002, "smiles": "Cc1cc(NCc2ccc(Br)cc2)n(-c2ccccc2F)n1", "score": -0.8158338665962219, "best_so_far": -0.0064347474835813046}
+{"call": 22003, "smiles": "Cc1ccccc1-n1c(C)nnc1SCc1ccc(F)cc1", "score": -0.7618704438209534, "best_so_far": -0.0064347474835813046}
+{"call": 22004, "smiles": "Cc1nnc(NCc2ccc(F)cc2)n1-c1ccccc1F", "score": -0.7636628150939941, "best_so_far": -0.0064347474835813046}
+{"call": 22005, "smiles": "Cc1nccnc1C(=O)N[C@H]1C[C@H](C)C[C@H](c2ccccc2)C1", "score": -0.8772642016410828, "best_so_far": -0.0064347474835813046}
+{"call": 22006, "smiles": "C[C@@H]1C[C@H](NC(=O)c2nccnc2N)C[C@@H](c2ccccc2)C1", "score": -0.845997154712677, "best_so_far": -0.0064347474835813046}
+{"call": 22007, "smiles": "Cc1cncnc1C(=O)N[C@H]1C[C@H](C)C[C@H](c2ccccc2)C1", "score": -0.9255190491676331, "best_so_far": -0.0064347474835813046}
+{"call": 22008, "smiles": "C[C@H]1C[C@@H](NC(=O)c2ccncc2I)C[C@@H](c2ccccc2)C1", "score": -0.8083469867706299, "best_so_far": -0.0064347474835813046}
+{"call": 22009, "smiles": "Cc1cc(C(=O)NCCOc2ccccc2)no1", "score": -1.6820993423461914, "best_so_far": -0.0064347474835813046}
+{"call": 22010, "smiles": "O=C(CCCCc1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9071759581565857, "best_so_far": -0.0064347474835813046}
+{"call": 22011, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -1.1485055685043335, "best_so_far": -0.0064347474835813046}
+{"call": 22012, "smiles": "C[C@H](O)CC(=O)NC1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.476621389389038, "best_so_far": -0.0064347474835813046}
+{"call": 22013, "smiles": "COc1ccc(CC(=O)N[C@H]2CCC3(CCCC3)C2)cc1", "score": -1.5646190643310547, "best_so_far": -0.0064347474835813046}
+{"call": 22014, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2F)C1)c1ccc(F)cn1", "score": -1.0761237144470215, "best_so_far": -0.0064347474835813046}
+{"call": 22015, "smiles": "Fc1cccc(-c2ccc(NCc3ccc(Br)cc3)nn2)c1", "score": -0.9032700061798096, "best_so_far": -0.0064347474835813046}
+{"call": 22016, "smiles": "Cc1ccc(-c2nnc(NC(=O)Cc3ccsc3)s2)cc1", "score": -1.2091859579086304, "best_so_far": -0.0064347474835813046}
+{"call": 22017, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2100452184677124, "best_so_far": -0.0064347474835813046}
+{"call": 22018, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Cl)cc3s2)cc1", "score": -1.0340290069580078, "best_so_far": -0.0064347474835813046}
+{"call": 22019, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0830565690994263, "best_so_far": -0.0064347474835813046}
+{"call": 22020, "smiles": "O=C1CC(NCc2ccc(Br)cc2)CN1c1ccccc1", "score": -1.277134895324707, "best_so_far": -0.0064347474835813046}
+{"call": 22021, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)c3ccc(Cl)cc3)C2)s1", "score": -1.0707077980041504, "best_so_far": -0.0064347474835813046}
+{"call": 22022, "smiles": "O=C(Nc1ccc(Cl)cc1O)C1CCC(c2ccccc2)CC1", "score": -1.0957664251327515, "best_so_far": -0.0064347474835813046}
+{"call": 22023, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)[C@H]3CC[NH+](C)C3)C2)cc1", "score": -1.2316887378692627, "best_so_far": -0.0064347474835813046}
+{"call": 22024, "smiles": "C[C@@H](Cc1cccc(Br)c1)NC(=O)c1ccc(F)cc1F", "score": -0.8501566052436829, "best_so_far": -0.0064347474835813046}
+{"call": 22025, "smiles": "Cc1cccc(C[NH+]2CCCC[C@@H]2CN2CC[NH+](C)CC2)c1", "score": -1.382826328277588, "best_so_far": -0.0064347474835813046}
+{"call": 22026, "smiles": "CCn1cc(NC(=O)Nc2ccc(Br)cc2)cn1", "score": -1.4875065088272095, "best_so_far": -0.0064347474835813046}
+{"call": 22027, "smiles": "Oc1ccc(C[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "score": -1.3704019784927368, "best_so_far": -0.0064347474835813046}
+{"call": 22028, "smiles": "C[S+]([O-])CCCOc1ccc(NC(=O)C(C)(C)C)cc1", "score": -1.5491065979003906, "best_so_far": -0.0064347474835813046}
+{"call": 22029, "smiles": "CC(C)(C)c1ccc(OC(=O)C(O)=Nc2ccc(Cl)cc2)cc1", "score": -1.0012454986572266, "best_so_far": -0.0064347474835813046}
+{"call": 22030, "smiles": "NS(=O)(=O)[C@H]1CCCN(C(=O)c2cccc(-c3ccccc3)n2)C1", "score": -0.998306393623352, "best_so_far": -0.0064347474835813046}
+{"call": 22031, "smiles": "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Br)cc1", "score": -0.9408268332481384, "best_so_far": -0.0064347474835813046}
+{"call": 22032, "smiles": "Cn1nccc1CNC(=O)Nc1ccc(Br)cc1", "score": -1.3833000659942627, "best_so_far": -0.0064347474835813046}
+{"call": 22033, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1285895109176636, "best_so_far": -0.0064347474835813046}
+{"call": 22034, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)[nH]1", "score": -1.224880337715149, "best_so_far": -0.0064347474835813046}
+{"call": 22035, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.8294593691825867, "best_so_far": -0.0064347474835813046}
+{"call": 22036, "smiles": "CC(C)Oc1ccc(NC(=O)N2CCCC2)cc1", "score": -1.651047706604004, "best_so_far": -0.0064347474835813046}
+{"call": 22037, "smiles": "Cc1ccc(CNC(=O)[C@@H](c2ccccc2)C(C)C)cn1", "score": -1.300864338874817, "best_so_far": -0.0064347474835813046}
+{"call": 22038, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8194350600242615, "best_so_far": -0.0064347474835813046}
+{"call": 22039, "smiles": "Cc1ccc(CC(=O)NCc2ccc3c(c2)OCO3)nc1", "score": -1.3579235076904297, "best_so_far": -0.0064347474835813046}
+{"call": 22040, "smiles": "CC(C)[C@H]1CCCC[C@H]1C(=O)N1CCN(c2ccccc2)CC1", "score": -1.0086413621902466, "best_so_far": -0.0064347474835813046}
+{"call": 22041, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)C1", "score": -1.2062897682189941, "best_so_far": -0.0064347474835813046}
+{"call": 22042, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0429911613464355, "best_so_far": -0.0064347474835813046}
+{"call": 22043, "smiles": "[NH3+]c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1", "score": -1.0387998819351196, "best_so_far": -0.0064347474835813046}
+{"call": 22044, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Cl)c1", "score": -0.9623104929924011, "best_so_far": -0.0064347474835813046}
+{"call": 22045, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)C1CCCCCC1", "score": -1.0937089920043945, "best_so_far": -0.0064347474835813046}
+{"call": 22046, "smiles": "Nc1cccnc1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.882023274898529, "best_so_far": -0.0064347474835813046}
+{"call": 22047, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9619801044464111, "best_so_far": -0.0064347474835813046}
+{"call": 22048, "smiles": "Cc1csc(NC(=O)[C@@H]2CCCN(C(=O)C(C)C)C2)n1", "score": -0.9205383062362671, "best_so_far": -0.0064347474835813046}
+{"call": 22049, "smiles": "Cc1ccc(S(N)(=O)=O)c(NC(=O)Cc2cccc(Cl)c2)c1", "score": -1.0820473432540894, "best_so_far": -0.0064347474835813046}
+{"call": 22050, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(I)c1", "score": -1.036132574081421, "best_so_far": -0.0064347474835813046}
+{"call": 22051, "smiles": "Cc1cccc(NC(=O)C(=O)Nc2ccc(Br)cc2)c1", "score": -1.4974483251571655, "best_so_far": -0.0064347474835813046}
+{"call": 22052, "smiles": "O=C(NC1CC(c2cccc(F)c2)C1)c1ccc(Cl)cc1", "score": -1.0280795097351074, "best_so_far": -0.0064347474835813046}
+{"call": 22053, "smiles": "[NH3+]c1ccc(C(=O)NCc2nc3cc(F)ccc3[nH]2)cc1", "score": -0.9345422387123108, "best_so_far": -0.0064347474835813046}
+{"call": 22054, "smiles": "Cc1ccc(-c2ccc(CNc3ccc(Cl)cc3)cc2)cc1", "score": -1.3701426982879639, "best_so_far": -0.0064347474835813046}
+{"call": 22055, "smiles": "Cc1ccc2cc(C(=O)NCc3cccc(F)c3)[nH]c2c1", "score": -1.1055048704147339, "best_so_far": -0.0064347474835813046}
+{"call": 22056, "smiles": "CN1CC[C@@H](CNC(=O)CCc2ccc(F)cc2)C1=O", "score": -1.3284318447113037, "best_so_far": -0.0064347474835813046}
+{"call": 22057, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.0135279893875122, "best_so_far": -0.0064347474835813046}
+{"call": 22058, "smiles": "Cc1ccc(N2CCN(C(=O)CC(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.0005111694335938, "best_so_far": -0.0064347474835813046}
+{"call": 22059, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2cc(Cl)ccc2F)CC1", "score": -0.5997217297554016, "best_so_far": -0.0064347474835813046}
+{"call": 22060, "smiles": "O=C(c1cc(O)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4954693019390106, "best_so_far": -0.0064347474835813046}
+{"call": 22061, "smiles": "CC(C)(O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -1.4139552116394043, "best_so_far": -0.0064347474835813046}
+{"call": 22062, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9948205351829529, "best_so_far": -0.0064347474835813046}
+{"call": 22063, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)nn1)c1ccccc1Cl", "score": -0.7680420875549316, "best_so_far": -0.0064347474835813046}
+{"call": 22064, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0729665756225586, "best_so_far": -0.0064347474835813046}
+{"call": 22065, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0068647861480713, "best_so_far": -0.0064347474835813046}
+{"call": 22066, "smiles": "O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCN(C2CCCCC2)CC1", "score": -1.0885180234909058, "best_so_far": -0.0064347474835813046}
+{"call": 22067, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.528798222541809, "best_so_far": -0.0064347474835813046}
+{"call": 22068, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2cc(Cl)no2)CC1", "score": -1.0643887519836426, "best_so_far": -0.0064347474835813046}
+{"call": 22069, "smiles": "COc1ccc(NC(=O)CCc2ccc(C)c(N)c2)cc1", "score": -1.359830379486084, "best_so_far": -0.0064347474835813046}
+{"call": 22070, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2799209356307983, "best_so_far": -0.0064347474835813046}
+{"call": 22071, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3302654027938843, "best_so_far": -0.0064347474835813046}
+{"call": 22072, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1cccc(F)c1", "score": -1.107946515083313, "best_so_far": -0.0064347474835813046}
+{"call": 22073, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9580577611923218, "best_so_far": -0.0064347474835813046}
+{"call": 22074, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9506122469902039, "best_so_far": -0.0064347474835813046}
+{"call": 22075, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", "score": -1.2743791341781616, "best_so_far": -0.0064347474835813046}
+{"call": 22076, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4086150527000427, "best_so_far": -0.0064347474835813046}
+{"call": 22077, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6112945079803467, "best_so_far": -0.0064347474835813046}
+{"call": 22078, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c4cccnc34)CC2)cc1", "score": -0.5394961833953857, "best_so_far": -0.0064347474835813046}
+{"call": 22079, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6657662391662598, "best_so_far": -0.0064347474835813046}
+{"call": 22080, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(N)ccc4c3)CC2)cc1", "score": -0.6803739070892334, "best_so_far": -0.0064347474835813046}
+{"call": 22081, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9683096408843994, "best_so_far": -0.0064347474835813046}
+{"call": 22082, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0126488208770752, "best_so_far": -0.0064347474835813046}
+{"call": 22083, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Br)cc1", "score": -0.8194639086723328, "best_so_far": -0.0064347474835813046}
+{"call": 22084, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9329491853713989, "best_so_far": -0.0064347474835813046}
+{"call": 22085, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(F)cc1", "score": -0.9589056372642517, "best_so_far": -0.0064347474835813046}
+{"call": 22086, "smiles": "Cc1ccc(N2CCC[C@H](C(=O)Nc3ccccc3F)C2)cc1", "score": -1.01260244846344, "best_so_far": -0.0064347474835813046}
+{"call": 22087, "smiles": "Cc1ccccc1C(=O)N1CCC[C@H](C[NH+]2CCN(C)CC2)C1", "score": -1.1347898244857788, "best_so_far": -0.0064347474835813046}
+{"call": 22088, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1122673749923706, "best_so_far": -0.0064347474835813046}
+{"call": 22089, "smiles": "CC(C)(C)C(=O)N1CCC[C@@H](NC(=O)c2ccc[nH]2)C1", "score": -1.3224736452102661, "best_so_far": -0.0064347474835813046}
+{"call": 22090, "smiles": "CC(C)(C)C(=O)N1CCC[C@@H](NC(=O)c2ccns2)C1", "score": -1.1172462701797485, "best_so_far": -0.0064347474835813046}
+{"call": 22091, "smiles": "CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)C1", "score": -1.0845208168029785, "best_so_far": -0.0064347474835813046}
+{"call": 22092, "smiles": "CC(C)(C)C(=O)N1CCC[C@@H](NC(=O)c2ccsn2)C1", "score": -1.1242786645889282, "best_so_far": -0.0064347474835813046}
+{"call": 22093, "smiles": "O=C(Cc1ccc(O)cc1)NCc1nc2ccccc2[nH]1", "score": -1.288011074066162, "best_so_far": -0.0064347474835813046}
+{"call": 22094, "smiles": "[NH3+][C@@H](Cc1ccc(Br)cc1)C(=O)NCc1ccc(O)cc1", "score": -1.3374391794204712, "best_so_far": -0.0064347474835813046}
+{"call": 22095, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1nc2ccccc2[nH]1", "score": -1.0689023733139038, "best_so_far": -0.0064347474835813046}
+{"call": 22096, "smiles": "Cc1ccc([C@H](C(=O)NCc2ccccc2)C(C)C)cc1", "score": -1.42838716506958, "best_so_far": -0.0064347474835813046}
+{"call": 22097, "smiles": "Cc1ccccc1C(=O)N1CCC[C@@H](Oc2ccc(F)cc2)C1", "score": -1.155096411705017, "best_so_far": -0.0064347474835813046}
+{"call": 22098, "smiles": "Cc1ccc([C@@H]2CCCN(C(=O)Nc3ccccc3F)C2)cc1", "score": -1.0316808223724365, "best_so_far": -0.0064347474835813046}
+{"call": 22099, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9757422208786011, "best_so_far": -0.0064347474835813046}
+{"call": 22100, "smiles": "O=C(c1ccc(F)cc1F)N1CCC[C@H](Cc2ccccc2)C1", "score": -1.0110037326812744, "best_so_far": -0.0064347474835813046}
+{"call": 22101, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.818041980266571, "best_so_far": -0.0064347474835813046}
+{"call": 22102, "smiles": "O=C(Nc1cc(O)ccc1O)c1ccc(N2CCCCC2)cc1", "score": -1.2585887908935547, "best_so_far": -0.0064347474835813046}
+{"call": 22103, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.8979639410972595, "best_so_far": -0.0064347474835813046}
+{"call": 22104, "smiles": "Cc1cc(O)cc(NC(=O)c2ccc(N3CCCCC3)cc2)c1", "score": -1.161242127418518, "best_so_far": -0.0064347474835813046}
+{"call": 22105, "smiles": "Cc1cccc2ccc(C(=O)N3CCN(c4ccc(N)cc4)CC3)cc12", "score": -0.7209774255752563, "best_so_far": -0.0064347474835813046}
+{"call": 22106, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45051565766334534, "best_so_far": -0.0064347474835813046}
+{"call": 22107, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5103610157966614, "best_so_far": -0.0064347474835813046}
+{"call": 22108, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273573398590088, "best_so_far": -0.0064347474835813046}
+{"call": 22109, "smiles": "O=C(c1ccc2ncc(F)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.41240179538726807, "best_so_far": -0.0064347474835813046}
+{"call": 22110, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5785887241363525, "best_so_far": -0.0064347474835813046}
+{"call": 22111, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8388198018074036, "best_so_far": -0.0064347474835813046}
+{"call": 22112, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc2c1", "score": -0.5441781878471375, "best_so_far": -0.0064347474835813046}
+{"call": 22113, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6639971137046814, "best_so_far": -0.0064347474835813046}
+{"call": 22114, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611288070678711, "best_so_far": -0.0064347474835813046}
+{"call": 22115, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.49237582087516785, "best_so_far": -0.0064347474835813046}
+{"call": 22116, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)cc1", "score": -0.5003646016120911, "best_so_far": -0.0064347474835813046}
+{"call": 22117, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274284958839417, "best_so_far": -0.0064347474835813046}
+{"call": 22118, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289009690284729, "best_so_far": -0.0064347474835813046}
+{"call": 22119, "smiles": "C[C@@H]1C[NH+](CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H](C)O1", "score": -0.9462281465530396, "best_so_far": -0.0064347474835813046}
+{"call": 22120, "smiles": "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5910372734069824, "best_so_far": -0.0064347474835813046}
+{"call": 22121, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.2620098292827606, "best_so_far": -0.0064347474835813046}
+{"call": 22122, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6015231609344482, "best_so_far": -0.0064347474835813046}
+{"call": 22123, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5290743112564087, "best_so_far": -0.0064347474835813046}
+{"call": 22124, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1C", "score": -0.48728060722351074, "best_so_far": -0.0064347474835813046}
+{"call": 22125, "smiles": "O=C(Nc1ccc(O)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8768343925476074, "best_so_far": -0.0064347474835813046}
+{"call": 22126, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Cl)c1", "score": -0.9591846466064453, "best_so_far": -0.0064347474835813046}
+{"call": 22127, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7375655174255371, "best_so_far": -0.0064347474835813046}
+{"call": 22128, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.8516904711723328, "best_so_far": -0.0064347474835813046}
+{"call": 22129, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8869568109512329, "best_so_far": -0.0064347474835813046}
+{"call": 22130, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1", "score": -0.8666128516197205, "best_so_far": -0.0064347474835813046}
+{"call": 22131, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.0723087787628174, "best_so_far": -0.0064347474835813046}
+{"call": 22132, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0275217294692993, "best_so_far": -0.0064347474835813046}
+{"call": 22133, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(N3CCCCC3)nc2)c1", "score": -0.904143750667572, "best_so_far": -0.0064347474835813046}
+{"call": 22134, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.9920415878295898, "best_so_far": -0.0064347474835813046}
+{"call": 22135, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.9212459325790405, "best_so_far": -0.0064347474835813046}
+{"call": 22136, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(C)c1", "score": -0.9968000054359436, "best_so_far": -0.0064347474835813046}
+{"call": 22137, "smiles": "CCSc1ccc(C(=O)N[C@H](C)C(=O)O)cc1", "score": -1.6367751359939575, "best_so_far": -0.0064347474835813046}
+{"call": 22138, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700063705444336, "best_so_far": -0.0064347474835813046}
+{"call": 22139, "smiles": "O=C(C[NH+]1CCCC[C@H]1c1ccccc1)Nc1ccc(Cl)cc1", "score": -1.2589268684387207, "best_so_far": -0.0064347474835813046}
+{"call": 22140, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "score": -1.0976648330688477, "best_so_far": -0.0064347474835813046}
+{"call": 22141, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.061564564704895, "best_so_far": -0.0064347474835813046}
+{"call": 22142, "smiles": "Nc1ccc(-c2nc(O)nc(SCc3ccccc3)n2)cc1", "score": -0.9461517930030823, "best_so_far": -0.0064347474835813046}
+{"call": 22143, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.3748842477798462, "best_so_far": -0.0064347474835813046}
+{"call": 22144, "smiles": "CCNc1ccc(NC(=O)c2ccc(Br)o2)cc1", "score": -1.5094908475875854, "best_so_far": -0.0064347474835813046}
+{"call": 22145, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -0.9672921299934387, "best_so_far": -0.0064347474835813046}
+{"call": 22146, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3O)CC2)cc1", "score": -1.1744916439056396, "best_so_far": -0.0064347474835813046}
+{"call": 22147, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3I)cc2)CC1", "score": -0.8879371285438538, "best_so_far": -0.0064347474835813046}
+{"call": 22148, "smiles": "Nc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.0606762170791626, "best_so_far": -0.0064347474835813046}
+{"call": 22149, "smiles": "O=C(Nc1ccccc1I)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8185361623764038, "best_so_far": -0.0064347474835813046}
+{"call": 22150, "smiles": "Cc1ccc(-c2nnc(COc3ccc(F)cc3)n2C)cc1", "score": -0.9384057521820068, "best_so_far": -0.0064347474835813046}
+{"call": 22151, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.1920753717422485, "best_so_far": -0.0064347474835813046}
+{"call": 22152, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9649739861488342, "best_so_far": -0.0064347474835813046}
+{"call": 22153, "smiles": "C[C@H](C(=O)N(C)Cc1ccc(F)cc1)c1ccc(I)cc1", "score": -1.0470693111419678, "best_so_far": -0.0064347474835813046}
+{"call": 22154, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccc(F)cc1", "score": -1.2133013010025024, "best_so_far": -0.0064347474835813046}
+{"call": 22155, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8491018414497375, "best_so_far": -0.0064347474835813046}
+{"call": 22156, "smiles": "O=C(NCc1ccc(I)cc1)c1ccc2c(c1)OCCO2", "score": -1.1793243885040283, "best_so_far": -0.0064347474835813046}
+{"call": 22157, "smiles": "Cc1nc(C(=O)N2CC[C@@H](Oc3cccc(Br)c3)C2)cs1", "score": -1.059203863143921, "best_so_far": -0.0064347474835813046}
+{"call": 22158, "smiles": "CCCCOc1ccc(NC(=O)C2CCOCC2)cc1", "score": -1.634190559387207, "best_so_far": -0.0064347474835813046}
+{"call": 22159, "smiles": "OC(COc1ccc(N2CCCCC2)cc1)=Nc1ccc2c(c1)OCO2", "score": -1.1406837701797485, "best_so_far": -0.0064347474835813046}
+{"call": 22160, "smiles": "O=C(COc1ccc(Cl)cc1)N[C@@H]1CC[NH+]2CCC[C@@H]2C1", "score": -1.2730871438980103, "best_so_far": -0.0064347474835813046}
+{"call": 22161, "smiles": "CC(C)CCC(=O)NC1CCCN(C(=O)c2ccccc2)C1", "score": -1.3782429695129395, "best_so_far": -0.0064347474835813046}
+{"call": 22162, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274075746536255, "best_so_far": -0.0064347474835813046}
+{"call": 22163, "smiles": "O=C1CCCN(C(=O)Nc2ccc(N3CCCC3)cc2)CC1", "score": -1.3854907751083374, "best_so_far": -0.0064347474835813046}
+{"call": 22164, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1365376710891724, "best_so_far": -0.0064347474835813046}
+{"call": 22165, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0818097591400146, "best_so_far": -0.0064347474835813046}
+{"call": 22166, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3cccc(Cl)c3)CC2)cc1", "score": -1.2452795505523682, "best_so_far": -0.0064347474835813046}
+{"call": 22167, "smiles": "CC1(C)CCN(c2ccc(NC(=O)c3ccoc3)cc2)C1", "score": -1.3920150995254517, "best_so_far": -0.0064347474835813046}
+{"call": 22168, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1cccc(O)c1", "score": -1.466310739517212, "best_so_far": -0.0064347474835813046}
+{"call": 22169, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.8447813391685486, "best_so_far": -0.0064347474835813046}
+{"call": 22170, "smiles": "O=C(Cc1ccc(F)c(O)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8465067148208618, "best_so_far": -0.0064347474835813046}
+{"call": 22171, "smiles": "O=C(COc1ccccc1Br)N1CCN(c2ccccc2)CC1", "score": -1.2129220962524414, "best_so_far": -0.0064347474835813046}
+{"call": 22172, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1O", "score": -0.9045451283454895, "best_so_far": -0.0064347474835813046}
+{"call": 22173, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.0659459829330444, "best_so_far": -0.0064347474835813046}
+{"call": 22174, "smiles": "O=C(Nc1ccc(F)cc1Br)c1ccc(C(F)(F)F)cc1", "score": -0.7490397095680237, "best_so_far": -0.0064347474835813046}
+{"call": 22175, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccncc2)cc1", "score": -1.5532326698303223, "best_so_far": -0.0064347474835813046}
+{"call": 22176, "smiles": "O=C([O-])CCCC(=O)Nc1ccc(Sc2ccccc2)cc1", "score": -1.5205063819885254, "best_so_far": -0.0064347474835813046}
+{"call": 22177, "smiles": "O=C(CNC(=O)c1ccc(I)cc1)c1ccc(F)cc1", "score": -1.1655406951904297, "best_so_far": -0.0064347474835813046}
+{"call": 22178, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.3006463050842285, "best_so_far": -0.0064347474835813046}
+{"call": 22179, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.9955764412879944, "best_so_far": -0.0064347474835813046}
+{"call": 22180, "smiles": "Cc1ccc(CNC(=O)Cc2nc3ccccc3s2)cc1", "score": -1.164896011352539, "best_so_far": -0.0064347474835813046}
+{"call": 22181, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -1.0635374784469604, "best_so_far": -0.0064347474835813046}
+{"call": 22182, "smiles": "CC[NH+]1CCN(c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1", "score": -1.07101571559906, "best_so_far": -0.0064347474835813046}
+{"call": 22183, "smiles": "CC(C)CNC(=O)C[NH+]1CCC(c2ccc(Br)cc2)CC1", "score": -1.1892385482788086, "best_so_far": -0.0064347474835813046}
+{"call": 22184, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0122145414352417, "best_so_far": -0.0064347474835813046}
+{"call": 22185, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0273019075393677, "best_so_far": -0.0064347474835813046}
+{"call": 22186, "smiles": "Clc1ccc(C[NH2+][C@@H]2CCO[C@@H](c3ccc(Br)cc3)C2)cc1", "score": -1.2514930963516235, "best_so_far": -0.0064347474835813046}
+{"call": 22187, "smiles": "O=C(NC1CCCCC1O)c1ccc(-c2ccccc2Cl)cc1", "score": -1.0968236923217773, "best_so_far": -0.0064347474835813046}
+{"call": 22188, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2940603494644165, "best_so_far": -0.0064347474835813046}
+{"call": 22189, "smiles": "Cc1cc(NCc2ccc(-c3ccccc3)nc2)ccc1Cl", "score": -1.0822083950042725, "best_so_far": -0.0064347474835813046}
+{"call": 22190, "smiles": "Fc1ccc(-c2ccccc2)c(NCc2ccc(Cl)cc2)c1", "score": -1.0996131896972656, "best_so_far": -0.0064347474835813046}
+{"call": 22191, "smiles": "Cc1ccc(-c2ccc(Br)cc2NCc2ccccc2)cc1", "score": -1.1469119787216187, "best_so_far": -0.0064347474835813046}
+{"call": 22192, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.2071247100830078, "best_so_far": -0.0064347474835813046}
+{"call": 22193, "smiles": "Cc1ccncc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8969877362251282, "best_so_far": -0.0064347474835813046}
+{"call": 22194, "smiles": "C[C@H](Cc1ccccc1)NC(=O)N1CCC2(CC1)OCO2", "score": -1.5926507711410522, "best_so_far": -0.0064347474835813046}
+{"call": 22195, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.989901065826416, "best_so_far": -0.0064347474835813046}
+{"call": 22196, "smiles": "Cc1ccc([C@H]2OCC[C@@H]2NC(=O)[C@H]2CCC[NH+](C)C2)o1", "score": -1.5087031126022339, "best_so_far": -0.0064347474835813046}
+{"call": 22197, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0520386695861816, "best_so_far": -0.0064347474835813046}
+{"call": 22198, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2cccc(F)c2)o1", "score": -1.4473729133605957, "best_so_far": -0.0064347474835813046}
+{"call": 22199, "smiles": "Cc1cnc(-c2ccc(F)cc2)cc1NC(=O)c1ccccc1", "score": -1.1009734869003296, "best_so_far": -0.0064347474835813046}
+{"call": 22200, "smiles": "Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1", "score": -0.9594753384590149, "best_so_far": -0.0064347474835813046}
+{"call": 22201, "smiles": "O=C(NC1CC(F)(F)C1)c1ccc(C(F)(F)F)cc1", "score": -1.143169641494751, "best_so_far": -0.0064347474835813046}
+{"call": 22202, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(C(C)(C)C)cc1", "score": -1.005223274230957, "best_so_far": -0.0064347474835813046}
+{"call": 22203, "smiles": "CC(=O)c1ccc(C(=O)Nc2ccc(F)c(C)c2)cc1", "score": -1.2811754941940308, "best_so_far": -0.0064347474835813046}
+{"call": 22204, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8504390120506287, "best_so_far": -0.0064347474835813046}
+{"call": 22205, "smiles": "Cc1cccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)c1", "score": -0.8585209250450134, "best_so_far": -0.0064347474835813046}
+{"call": 22206, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7516524791717529, "best_so_far": -0.0064347474835813046}
+{"call": 22207, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1O", "score": -1.005205750465393, "best_so_far": -0.0064347474835813046}
+{"call": 22208, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7372481226921082, "best_so_far": -0.0064347474835813046}
+{"call": 22209, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(F)c3)CC2)cc1", "score": -0.8682326674461365, "best_so_far": -0.0064347474835813046}
+{"call": 22210, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7435070276260376, "best_so_far": -0.0064347474835813046}
+{"call": 22211, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(F)c3)CC2)cc1", "score": -0.7309619784355164, "best_so_far": -0.0064347474835813046}
+{"call": 22212, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0177022218704224, "best_so_far": -0.0064347474835813046}
+{"call": 22213, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.1018565893173218, "best_so_far": -0.0064347474835813046}
+{"call": 22214, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCC[C@H]3O)CC2)cc1", "score": -1.1418169736862183, "best_so_far": -0.0064347474835813046}
+{"call": 22215, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0393720865249634, "best_so_far": -0.0064347474835813046}
+{"call": 22216, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6651915907859802, "best_so_far": -0.0064347474835813046}
+{"call": 22217, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3cc(C)cc(C)c3)CC2)cc1", "score": -0.9845501780509949, "best_so_far": -0.0064347474835813046}
+{"call": 22218, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.5957499742507935, "best_so_far": -0.0064347474835813046}
+{"call": 22219, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Br)c2)CC1", "score": -0.6435111165046692, "best_so_far": -0.0064347474835813046}
+{"call": 22220, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9888882040977478, "best_so_far": -0.0064347474835813046}
+{"call": 22221, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9012925624847412, "best_so_far": -0.0064347474835813046}
+{"call": 22222, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)cc1", "score": -1.0382609367370605, "best_so_far": -0.0064347474835813046}
+{"call": 22223, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9910019636154175, "best_so_far": -0.0064347474835813046}
+{"call": 22224, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.178649663925171, "best_so_far": -0.0064347474835813046}
+{"call": 22225, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@H]1F)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0030461549758911, "best_so_far": -0.0064347474835813046}
+{"call": 22226, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "score": -1.3643321990966797, "best_so_far": -0.0064347474835813046}
+{"call": 22227, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0325778722763062, "best_so_far": -0.0064347474835813046}
+{"call": 22228, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -0.9886882305145264, "best_so_far": -0.0064347474835813046}
+{"call": 22229, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccc(F)cc1", "score": -1.1041635274887085, "best_so_far": -0.0064347474835813046}
+{"call": 22230, "smiles": "C[C@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.9960135221481323, "best_so_far": -0.0064347474835813046}
+{"call": 22231, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0978091955184937, "best_so_far": -0.0064347474835813046}
+{"call": 22232, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8607098460197449, "best_so_far": -0.0064347474835813046}
+{"call": 22233, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1Cl", "score": -0.7289575934410095, "best_so_far": -0.0064347474835813046}
+{"call": 22234, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6711291074752808, "best_so_far": -0.0064347474835813046}
+{"call": 22235, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6645044088363647, "best_so_far": -0.0064347474835813046}
+{"call": 22236, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7707765698432922, "best_so_far": -0.0064347474835813046}
+{"call": 22237, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.7795250415802002, "best_so_far": -0.0064347474835813046}
+{"call": 22238, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(N)cc3)CC2)cc1Cl", "score": -0.7461785674095154, "best_so_far": -0.0064347474835813046}
+{"call": 22239, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.899383008480072, "best_so_far": -0.0064347474835813046}
+{"call": 22240, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.9475240111351013, "best_so_far": -0.0064347474835813046}
+{"call": 22241, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.733943521976471, "best_so_far": -0.0064347474835813046}
+{"call": 22242, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)cc1C", "score": -0.9792698621749878, "best_so_far": -0.0064347474835813046}
+{"call": 22243, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352275848388672, "best_so_far": -0.0064347474835813046}
+{"call": 22244, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1C", "score": -0.8806071877479553, "best_so_far": -0.0064347474835813046}
+{"call": 22245, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1Cl", "score": -0.7190154790878296, "best_so_far": -0.0064347474835813046}
+{"call": 22246, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8504478931427002, "best_so_far": -0.0064347474835813046}
+{"call": 22247, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.5803515315055847, "best_so_far": -0.0064347474835813046}
+{"call": 22248, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7574428915977478, "best_so_far": -0.0064347474835813046}
+{"call": 22249, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.717276394367218, "best_so_far": -0.0064347474835813046}
+{"call": 22250, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.7898783087730408, "best_so_far": -0.0064347474835813046}
+{"call": 22251, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289037704467773, "best_so_far": -0.0064347474835813046}
+{"call": 22252, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.6442484855651855, "best_so_far": -0.0064347474835813046}
+{"call": 22253, "smiles": "O=C(Cc1ccc(F)c(O)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8465093970298767, "best_so_far": -0.0064347474835813046}
+{"call": 22254, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8512700796127319, "best_so_far": -0.0064347474835813046}
+{"call": 22255, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6372194886207581, "best_so_far": -0.0064347474835813046}
+{"call": 22256, "smiles": "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5891832113265991, "best_so_far": -0.0064347474835813046}
+{"call": 22257, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7198467254638672, "best_so_far": -0.0064347474835813046}
+{"call": 22258, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1", "score": -0.8019433617591858, "best_so_far": -0.0064347474835813046}
+{"call": 22259, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(Br)c3)CC2)cc1", "score": -0.7806816101074219, "best_so_far": -0.0064347474835813046}
+{"call": 22260, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6992490887641907, "best_so_far": -0.0064347474835813046}
+{"call": 22261, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8492065072059631, "best_so_far": -0.0064347474835813046}
+{"call": 22262, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289097309112549, "best_so_far": -0.0064347474835813046}
+{"call": 22263, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6606310606002808, "best_so_far": -0.0064347474835813046}
+{"call": 22264, "smiles": "[NH3+][C@H](CC(=O)NCc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.4191093444824219, "best_so_far": -0.0064347474835813046}
+{"call": 22265, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.3022956848144531, "best_so_far": -0.0064347474835813046}
+{"call": 22266, "smiles": "Cc1cc(C(=O)NC[C@H]2CC[NH+]3CCC[C@H]3C2)ccc1Cl", "score": -0.9061737060546875, "best_so_far": -0.0064347474835813046}
+{"call": 22267, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.569937527179718, "best_so_far": -0.0064347474835813046}
+{"call": 22268, "smiles": "CC1=C(C(=O)NCc2ccc(C)cc2)c2ccccc2C1=O", "score": -1.0648881196975708, "best_so_far": -0.0064347474835813046}
+{"call": 22269, "smiles": "Cc1cccc(C(=O)NCC(=O)c2ccc(Cl)cc2)c1", "score": -1.3029670715332031, "best_so_far": -0.0064347474835813046}
+{"call": 22270, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2ccsc2)CC1", "score": -1.4288986921310425, "best_so_far": -0.0064347474835813046}
+{"call": 22271, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3ccccc3)C2=O)cc1", "score": -1.2167437076568604, "best_so_far": -0.0064347474835813046}
+{"call": 22272, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.2193446159362793, "best_so_far": -0.0064347474835813046}
+{"call": 22273, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1941875219345093, "best_so_far": -0.0064347474835813046}
+{"call": 22274, "smiles": "CC1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3178156614303589, "best_so_far": -0.0064347474835813046}
+{"call": 22275, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.2058393955230713, "best_so_far": -0.0064347474835813046}
+{"call": 22276, "smiles": "Fc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.3082842826843262, "best_so_far": -0.0064347474835813046}
+{"call": 22277, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccccc1", "score": -1.086820125579834, "best_so_far": -0.0064347474835813046}
+{"call": 22278, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC(N2CCOC2=O)CC1", "score": -1.112939476966858, "best_so_far": -0.0064347474835813046}
+{"call": 22279, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1nc2ccccc2o1", "score": -1.2265430688858032, "best_so_far": -0.0064347474835813046}
+{"call": 22280, "smiles": "O=C(O)c1cccc(COCc2ccccc2)c1", "score": -1.6909397840499878, "best_so_far": -0.0064347474835813046}
+{"call": 22281, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.0464832782745361, "best_so_far": -0.0064347474835813046}
+{"call": 22282, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCCCC3)C2)c(Cl)c1", "score": -0.8917317390441895, "best_so_far": -0.0064347474835813046}
+{"call": 22283, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9873035550117493, "best_so_far": -0.0064347474835813046}
+{"call": 22284, "smiles": "Nc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.469870686531067, "best_so_far": -0.0064347474835813046}
+{"call": 22285, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1", "score": -1.0585956573486328, "best_so_far": -0.0064347474835813046}
+{"call": 22286, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.1657979488372803, "best_so_far": -0.0064347474835813046}
+{"call": 22287, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1cccc(Cl)c1", "score": -0.8849089741706848, "best_so_far": -0.0064347474835813046}
+{"call": 22288, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.2324515581130981, "best_so_far": -0.0064347474835813046}
+{"call": 22289, "smiles": "Cc1ncccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0087562799453735, "best_so_far": -0.0064347474835813046}
+{"call": 22290, "smiles": "Cc1ccc(NCc2ccc(Br)cc2)c(C2CCCCC2)c1", "score": -1.052046775817871, "best_so_far": -0.0064347474835813046}
+{"call": 22291, "smiles": "COc1ccc(C(=O)NCc2ccc(I)s2)cc1", "score": -1.391796350479126, "best_so_far": -0.0064347474835813046}
+{"call": 22292, "smiles": "O=C(Cc1ccc(Br)cc1)N[C@H]1CCO[C@H]1C1CCCC1", "score": -1.346869945526123, "best_so_far": -0.0064347474835813046}
+{"call": 22293, "smiles": "C[NH+]1CCCN(CC(=O)NCCc2ccc(Br)cc2)CC1", "score": -1.4515070915222168, "best_so_far": -0.0064347474835813046}
+{"call": 22294, "smiles": "O=C(NCCc1cc2ccccc2[nH]1)c1n[nH]c2c1CCCC2", "score": -0.8288918733596802, "best_so_far": -0.0064347474835813046}
+{"call": 22295, "smiles": "Cc1ccc2cc(CNC(=O)c3ccc(Br)cc3)oc2c1", "score": -1.086104393005371, "best_so_far": -0.0064347474835813046}
+{"call": 22296, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.3208515644073486, "best_so_far": -0.0064347474835813046}
+{"call": 22297, "smiles": "[NH3+]CC1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)cn2)CC1", "score": -0.8218579292297363, "best_so_far": -0.0064347474835813046}
+{"call": 22298, "smiles": "O=C(c1ccccc1F)N1CCC[C@H](Oc2ccc(Cl)cc2)C1", "score": -1.1242804527282715, "best_so_far": -0.0064347474835813046}
+{"call": 22299, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1823173761367798, "best_so_far": -0.0064347474835813046}
+{"call": 22300, "smiles": "CC(C)C[C@]1(C)CCN(C(=O)N[C@@H]2CC23CCOCC3)C1", "score": -1.523260474205017, "best_so_far": -0.0064347474835813046}
+{"call": 22301, "smiles": "CC(C)(CCNC(=O)c1cc2ccccc2[nH]1)[NH+]1CCOCC1", "score": -1.320230484008789, "best_so_far": -0.0064347474835813046}
+{"call": 22302, "smiles": "CCc1nn(C)cc1C(=O)NCC1CCCCC1", "score": -1.3050929307937622, "best_so_far": -0.0064347474835813046}
+{"call": 22303, "smiles": "O=C(NCCc1cc2ccccc2o1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.2200957536697388, "best_so_far": -0.0064347474835813046}
+{"call": 22304, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc([C@H]2CCCCO2)cc1", "score": -1.031665325164795, "best_so_far": -0.0064347474835813046}
+{"call": 22305, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(Cl)c1", "score": -0.8963223099708557, "best_so_far": -0.0064347474835813046}
+{"call": 22306, "smiles": "O=C(Nc1ncccc1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8326935172080994, "best_so_far": -0.0064347474835813046}
+{"call": 22307, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1O", "score": -1.08349609375, "best_so_far": -0.0064347474835813046}
+{"call": 22308, "smiles": "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.7773857116699219, "best_so_far": -0.0064347474835813046}
+{"call": 22309, "smiles": "Cc1cc(N)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.12758469581604, "best_so_far": -0.0064347474835813046}
+{"call": 22310, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)C1CCOCC1", "score": -0.8873893618583679, "best_so_far": -0.0064347474835813046}
+{"call": 22311, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.211804986000061, "best_so_far": -0.0064347474835813046}
+{"call": 22312, "smiles": "C[C@@H]1CCc2sc(C(=O)NCC[NH+]3CCOCC3)cc2C1", "score": -1.1126954555511475, "best_so_far": -0.0064347474835813046}
+{"call": 22313, "smiles": "O=C(Nc1cccc(Br)c1)N1CCC[C@H](N2CCCC2=O)C1", "score": -0.9814326167106628, "best_so_far": -0.0064347474835813046}
+{"call": 22314, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.1506810188293457, "best_so_far": -0.0064347474835813046}
+{"call": 22315, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1F", "score": -0.9049327373504639, "best_so_far": -0.0064347474835813046}
+{"call": 22316, "smiles": "O=C(NC1CC(c2cccc(Br)c2)C1)c1ccc(O)cc1", "score": -1.1254335641860962, "best_so_far": -0.0064347474835813046}
+{"call": 22317, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.190159797668457, "best_so_far": -0.0064347474835813046}
+{"call": 22318, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0788991451263428, "best_so_far": -0.0064347474835813046}
+{"call": 22319, "smiles": "O=C(Nc1ccccc1Cl)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.8041362762451172, "best_so_far": -0.0064347474835813046}
+{"call": 22320, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cn3)CC2)cc1", "score": -1.173436164855957, "best_so_far": -0.0064347474835813046}
+{"call": 22321, "smiles": "CCCC(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.7246080040931702, "best_so_far": -0.0064347474835813046}
+{"call": 22322, "smiles": "O=C(c1ccncc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9264301061630249, "best_so_far": -0.0064347474835813046}
+{"call": 22323, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.7789035439491272, "best_so_far": -0.0064347474835813046}
+{"call": 22324, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)nc2)CC1", "score": -0.8831764459609985, "best_so_far": -0.0064347474835813046}
+{"call": 22325, "smiles": "C[C@H]1CN(C(=O)NC2CCC(c3ccccc3)CC2)CCCO1", "score": -1.3922430276870728, "best_so_far": -0.0064347474835813046}
+{"call": 22326, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(N)cc2)CC1", "score": -1.0643624067306519, "best_so_far": -0.0064347474835813046}
+{"call": 22327, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2nc(O)oc2c1", "score": -1.1107449531555176, "best_so_far": -0.0064347474835813046}
+{"call": 22328, "smiles": "O=C(O)[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -0.9953023791313171, "best_so_far": -0.0064347474835813046}
+{"call": 22329, "smiles": "CN(C(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1", "score": -1.0789868831634521, "best_so_far": -0.0064347474835813046}
+{"call": 22330, "smiles": "C[NH+]1CCN(c2ccc(F)cc2)CC1", "score": -1.7071459293365479, "best_so_far": -0.0064347474835813046}
+{"call": 22331, "smiles": "Cc1ccc(CCN=C(O)CN2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0186798572540283, "best_so_far": -0.0064347474835813046}
+{"call": 22332, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1562809944152832, "best_so_far": -0.0064347474835813046}
+{"call": 22333, "smiles": "CC(C)C1CCN(C(=O)c2ccc(C3CCCCC3)cc2)CC1", "score": -1.003655195236206, "best_so_far": -0.0064347474835813046}
+{"call": 22334, "smiles": "O=C([C@@H]1CC=CCC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.2715400457382202, "best_so_far": -0.0064347474835813046}
+{"call": 22335, "smiles": "Cc1ncccc1C(=O)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.0746707916259766, "best_so_far": -0.0064347474835813046}
+{"call": 22336, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)nc(C)n1", "score": -0.7052026391029358, "best_so_far": -0.0064347474835813046}
+{"call": 22337, "smiles": "Cc1ccc(CC(=O)N2CCN(C(=O)[C@H](C)C(C)C)CC2)cc1", "score": -0.967386782169342, "best_so_far": -0.0064347474835813046}
+{"call": 22338, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846399664878845, "best_so_far": -0.0064347474835813046}
+{"call": 22339, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7844685316085815, "best_so_far": -0.0064347474835813046}
+{"call": 22340, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[NH2+]C[C@H]2c2ccc(F)cc2)[nH]1", "score": -1.0685826539993286, "best_so_far": -0.0064347474835813046}
+{"call": 22341, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.135999321937561, "best_so_far": -0.0064347474835813046}
+{"call": 22342, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(O)cc2)n[nH]1", "score": -1.1001795530319214, "best_so_far": -0.0064347474835813046}
+{"call": 22343, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0355709791183472, "best_so_far": -0.0064347474835813046}
+{"call": 22344, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCCC2(CCOCC2)C1", "score": -1.0537233352661133, "best_so_far": -0.0064347474835813046}
+{"call": 22345, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4410821795463562, "best_so_far": -0.0064347474835813046}
+{"call": 22346, "smiles": "O=CN1CCC(c2ccc([O-])cc2)CC1", "score": -1.7161539793014526, "best_so_far": -0.0064347474835813046}
+{"call": 22347, "smiles": "O=C(c1ccc2oc(=O)sc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.661415696144104, "best_so_far": -0.0064347474835813046}
+{"call": 22348, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@H]1c1ccccc1", "score": -0.942026674747467, "best_so_far": -0.0064347474835813046}
+{"call": 22349, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCCC[C@H]1c1ccccc1", "score": -0.9864073991775513, "best_so_far": -0.0064347474835813046}
+{"call": 22350, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2F)cn1", "score": -0.918319582939148, "best_so_far": -0.0064347474835813046}
+{"call": 22351, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0469497442245483, "best_so_far": -0.0064347474835813046}
+{"call": 22352, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9508085250854492, "best_so_far": -0.0064347474835813046}
+{"call": 22353, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)nc1", "score": -1.0387279987335205, "best_so_far": -0.0064347474835813046}
+{"call": 22354, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.180877447128296, "best_so_far": -0.0064347474835813046}
+{"call": 22355, "smiles": "O=C(Nc1cccc(O)c1)N1CCN(c2ccccc2F)CC1", "score": -1.1123878955841064, "best_so_far": -0.0064347474835813046}
+{"call": 22356, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)C1CCOCC1", "score": -0.9479303359985352, "best_so_far": -0.0064347474835813046}
+{"call": 22357, "smiles": "O=C(Nc1ccc2sccc2c1)N1CCC([NH+]2CCCC2)CC1", "score": -1.0443086624145508, "best_so_far": -0.0064347474835813046}
+{"call": 22358, "smiles": "C[NH+]1CCC(C(=O)NC2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0146273374557495, "best_so_far": -0.0064347474835813046}
+{"call": 22359, "smiles": "O=C1CCCN1CC1CCCN(C(=O)c2ccc(F)cc2)C1", "score": -1.2148512601852417, "best_so_far": -0.0064347474835813046}
+{"call": 22360, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5248233079910278, "best_so_far": -0.0064347474835813046}
+{"call": 22361, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7357630133628845, "best_so_far": -0.0064347474835813046}
+{"call": 22362, "smiles": "O=C(c1ccc2c(O)cccc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6416820287704468, "best_so_far": -0.0064347474835813046}
+{"call": 22363, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.6039921641349792, "best_so_far": -0.0064347474835813046}
+{"call": 22364, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3913884162902832, "best_so_far": -0.0064347474835813046}
+{"call": 22365, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846840739250183, "best_so_far": -0.0064347474835813046}
+{"call": 22366, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6584200859069824, "best_so_far": -0.0064347474835813046}
+{"call": 22367, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6253711581230164, "best_so_far": -0.0064347474835813046}
+{"call": 22368, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c1", "score": -0.8609945774078369, "best_so_far": -0.0064347474835813046}
+{"call": 22369, "smiles": "O=C([C@H]1CCOC2(CCCCC2)C1)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0174015760421753, "best_so_far": -0.0064347474835813046}
+{"call": 22370, "smiles": "Nc1c(F)cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1F", "score": -0.3678816854953766, "best_so_far": -0.0064347474835813046}
+{"call": 22371, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7391778826713562, "best_so_far": -0.0064347474835813046}
+{"call": 22372, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7056829333305359, "best_so_far": -0.0064347474835813046}
+{"call": 22373, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.757335901260376, "best_so_far": -0.0064347474835813046}
+{"call": 22374, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8588337898254395, "best_so_far": -0.0064347474835813046}
+{"call": 22375, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.757331132888794, "best_so_far": -0.0064347474835813046}
+{"call": 22376, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45537519454956055, "best_so_far": -0.0064347474835813046}
+{"call": 22377, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(O)nc4c3)CC2)cc1", "score": -0.6533946990966797, "best_so_far": -0.0064347474835813046}
+{"call": 22378, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.3694382309913635, "best_so_far": -0.0064347474835813046}
+{"call": 22379, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5931336283683777, "best_so_far": -0.0064347474835813046}
+{"call": 22380, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2Cl)cn1", "score": -0.8445630073547363, "best_so_far": -0.0064347474835813046}
+{"call": 22381, "smiles": "Cc1cccc(NC(=O)N2CCCC[C@@H]2c2ccccc2O)c1", "score": -1.13214111328125, "best_so_far": -0.0064347474835813046}
+{"call": 22382, "smiles": "O=C(Nc1ccc(F)cc1)N1CCCC[C@H]1c1ccccc1Cl", "score": -0.8764746189117432, "best_so_far": -0.0064347474835813046}
+{"call": 22383, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@@H]2c2ccccc2Cl)cn1", "score": -0.8447554111480713, "best_so_far": -0.0064347474835813046}
+{"call": 22384, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCCN2c2ccccc2)c(F)c1", "score": -1.018444538116455, "best_so_far": -0.0064347474835813046}
+{"call": 22385, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCCC[C@@H]1c1ccccc1", "score": -1.0608242750167847, "best_so_far": -0.0064347474835813046}
+{"call": 22386, "smiles": "Cc1cc(Br)ccc1NC(=O)[C@@H]1CCCC[C@H]1c1ccccc1", "score": -0.8812539577484131, "best_so_far": -0.0064347474835813046}
+{"call": 22387, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCCC[C@H]1c1ccccc1", "score": -1.0373597145080566, "best_so_far": -0.0064347474835813046}
+{"call": 22388, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)C1CCOCC1", "score": -0.8239826560020447, "best_so_far": -0.0064347474835813046}
+{"call": 22389, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)C1CCOCC1", "score": -0.8880151510238647, "best_so_far": -0.0064347474835813046}
+{"call": 22390, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)C1CCCCC1", "score": -0.8629030585289001, "best_so_far": -0.0064347474835813046}
+{"call": 22391, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)N1CCOCC1", "score": -0.9018034338951111, "best_so_far": -0.0064347474835813046}
+{"call": 22392, "smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)N1", "score": -1.3246954679489136, "best_so_far": -0.0064347474835813046}
+{"call": 22393, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)nc1", "score": -1.0401132106781006, "best_so_far": -0.0064347474835813046}
+{"call": 22394, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.2588239908218384, "best_so_far": -0.0064347474835813046}
+{"call": 22395, "smiles": "Clc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.2074763774871826, "best_so_far": -0.0064347474835813046}
+{"call": 22396, "smiles": "Fc1ccc(CNc2cc(Cl)ccc2-c2ccccc2)cc1", "score": -1.0956848859786987, "best_so_far": -0.0064347474835813046}
+{"call": 22397, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2Cl)C1)c1ccc(Br)cc1", "score": -0.9133079051971436, "best_so_far": -0.0064347474835813046}
+{"call": 22398, "smiles": "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cc1", "score": -1.2791937589645386, "best_so_far": -0.0064347474835813046}
+{"call": 22399, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8803468942642212, "best_so_far": -0.0064347474835813046}
+{"call": 22400, "smiles": "C[C@H](C(=O)NC1CCN(c2ccccc2)CC1)c1ccccc1", "score": -1.3375457525253296, "best_so_far": -0.0064347474835813046}
+{"call": 22401, "smiles": "C[C@H]1C[NH+](C2CCCCC2)CC[C@@H]1NC(=O)c1ccc(F)cc1", "score": -0.9686740636825562, "best_so_far": -0.0064347474835813046}
+{"call": 22402, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2783468961715698, "best_so_far": -0.0064347474835813046}
+{"call": 22403, "smiles": "CCO[C@@H]1CCC[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1", "score": -1.5346488952636719, "best_so_far": -0.0064347474835813046}
+{"call": 22404, "smiles": "Cc1ccccc1CC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0432909727096558, "best_so_far": -0.0064347474835813046}
+{"call": 22405, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2214500904083252, "best_so_far": -0.0064347474835813046}
+{"call": 22406, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46085163950920105, "best_so_far": -0.0064347474835813046}
+{"call": 22407, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9148264527320862, "best_so_far": -0.0064347474835813046}
+{"call": 22408, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.0251200199127197, "best_so_far": -0.0064347474835813046}
+{"call": 22409, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)nc1", "score": -0.7471779584884644, "best_so_far": -0.0064347474835813046}
+{"call": 22410, "smiles": "Cn1cc(CNc2ccc(F)cc2)c(-c2ccccc2F)n1", "score": -0.8959072232246399, "best_so_far": -0.0064347474835813046}
+{"call": 22411, "smiles": "O=C(Cc1ccc(Cl)cc1)N[C@@H]1CCN(C2CC2)C1=O", "score": -1.074229121208191, "best_so_far": -0.0064347474835813046}
+{"call": 22412, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3s2)cn1", "score": -0.6688714623451233, "best_so_far": -0.0064347474835813046}
+{"call": 22413, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0805975198745728, "best_so_far": -0.0064347474835813046}
+{"call": 22414, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -1.0005630254745483, "best_so_far": -0.0064347474835813046}
+{"call": 22415, "smiles": "CC[C@@H]1CCCN1C(=O)NCc1ccc(F)cc1", "score": -1.499962329864502, "best_so_far": -0.0064347474835813046}
+{"call": 22416, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.428078055381775, "best_so_far": -0.0064347474835813046}
+{"call": 22417, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(F)c(Br)c2)CC1", "score": -0.8188709020614624, "best_so_far": -0.0064347474835813046}
+{"call": 22418, "smiles": "CC1CN(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2O1", "score": -0.710493803024292, "best_so_far": -0.0064347474835813046}
+{"call": 22419, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1154367923736572, "best_so_far": -0.0064347474835813046}
+{"call": 22420, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2Cc2ccc(Br)cc2)on1", "score": -1.1630525588989258, "best_so_far": -0.0064347474835813046}
+{"call": 22421, "smiles": "O=C(Nc1ccc(Cl)nc1)c1ccc(N2CCCC2=O)cc1", "score": -0.9788990616798401, "best_so_far": -0.0064347474835813046}
+{"call": 22422, "smiles": "Cc1ccc(N2CCN(C(=O)COc3ccccc3)CC2)cc1", "score": -1.4603526592254639, "best_so_far": -0.0064347474835813046}
+{"call": 22423, "smiles": "O=C(c1ccc(Cl)nc1)N1CCN(CCc2ccccc2)CC1", "score": -1.1418919563293457, "best_so_far": -0.0064347474835813046}
+{"call": 22424, "smiles": "O=C(c1ccc(-c2nc3ccccc3c3ccccc23)cc1)N1CCOCC1", "score": -0.5202893614768982, "best_so_far": -0.0064347474835813046}
+{"call": 22425, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9754575490951538, "best_so_far": -0.0064347474835813046}
+{"call": 22426, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc(O)c2)CC1", "score": -0.64043128490448, "best_so_far": -0.0064347474835813046}
+{"call": 22427, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.0684670209884644, "best_so_far": -0.0064347474835813046}
+{"call": 22428, "smiles": "O=C(c1ccc(F)cc1F)N1CCC2(CCOCC2)C1", "score": -1.23692786693573, "best_so_far": -0.0064347474835813046}
+{"call": 22429, "smiles": "Cc1cc(I)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9201899766921997, "best_so_far": -0.0064347474835813046}
+{"call": 22430, "smiles": "Cc1ccc2oc(CNC(=O)c3ccc(F)cc3)cc2c1", "score": -1.1806652545928955, "best_so_far": -0.0064347474835813046}
+{"call": 22431, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1238611936569214, "best_so_far": -0.0064347474835813046}
+{"call": 22432, "smiles": "Cc1nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.2760308086872101, "best_so_far": -0.0064347474835813046}
+{"call": 22433, "smiles": "O=C(c1ccc(Cl)c(I)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.16757407784461975, "best_so_far": -0.0064347474835813046}
+{"call": 22434, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4668813943862915, "best_so_far": -0.0064347474835813046}
+{"call": 22435, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2570316791534424, "best_so_far": -0.0064347474835813046}
+{"call": 22436, "smiles": "Cc1cnccc1C(=O)N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -0.9961733222007751, "best_so_far": -0.0064347474835813046}
+{"call": 22437, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(O)c2)CC1", "score": -1.169021725654602, "best_so_far": -0.0064347474835813046}
+{"call": 22438, "smiles": "COc1ccc(CNC(=O)[C@@H]2CC[C@H](C)C2)cc1", "score": -1.613835096359253, "best_so_far": -0.0064347474835813046}
+{"call": 22439, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)CC(C)O3)cc1", "score": -1.2989071607589722, "best_so_far": -0.0064347474835813046}
+{"call": 22440, "smiles": "Cn1ccc(CC(=O)NCc2ccc(F)c(Br)c2)n1", "score": -1.0642709732055664, "best_so_far": -0.0064347474835813046}
+{"call": 22441, "smiles": "O=C(NCc1ccc(Br)c(Br)c1)c1ccc2sccc2c1", "score": -0.7329155802726746, "best_so_far": -0.0064347474835813046}
+{"call": 22442, "smiles": "Cc1cc(CNC(=O)N2CC[NH+]3CCC[C@H]3C2)ccc1Cl", "score": -0.8991569876670837, "best_so_far": -0.0064347474835813046}
+{"call": 22443, "smiles": "Cc1ccc(C(=O)NC[C@H](O)c2ccc(Br)c(F)c2)cn1", "score": -0.9967445731163025, "best_so_far": -0.0064347474835813046}
+{"call": 22444, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.008109211921692, "best_so_far": -0.0064347474835813046}
+{"call": 22445, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1csc(-c2ccccc2)n1", "score": -1.045377492904663, "best_so_far": -0.0064347474835813046}
+{"call": 22446, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9856086373329163, "best_so_far": -0.0064347474835813046}
+{"call": 22447, "smiles": "Cc1nc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)cs1", "score": -0.7831017971038818, "best_so_far": -0.0064347474835813046}
+{"call": 22448, "smiles": "Cc1cc(C)n(-c2ccccc2CNc2ccc(O)cc2)n1", "score": -1.09226393699646, "best_so_far": -0.0064347474835813046}
+{"call": 22449, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.1447995901107788, "best_so_far": -0.0064347474835813046}
+{"call": 22450, "smiles": "NS(=O)(=O)c1ccccc1CNCc1ccc(Br)cc1", "score": -1.3740692138671875, "best_so_far": -0.0064347474835813046}
+{"call": 22451, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2202863693237305, "best_so_far": -0.0064347474835813046}
+{"call": 22452, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.047210931777954, "best_so_far": -0.0064347474835813046}
+{"call": 22453, "smiles": "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)nn1", "score": -0.8932143449783325, "best_so_far": -0.0064347474835813046}
+{"call": 22454, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ccccc2O)CC1", "score": -0.9478812217712402, "best_so_far": -0.0064347474835813046}
+{"call": 22455, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.987421989440918, "best_so_far": -0.0064347474835813046}
+{"call": 22456, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0957529544830322, "best_so_far": -0.0064347474835813046}
+{"call": 22457, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.201772928237915, "best_so_far": -0.0064347474835813046}
+{"call": 22458, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc(Cl)c(N=CO)c2)CC1", "score": -0.6767230033874512, "best_so_far": -0.0064347474835813046}
+{"call": 22459, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6252468824386597, "best_so_far": -0.0064347474835813046}
+{"call": 22460, "smiles": "Cc1ccc(C(=O)N2CCN(c3nc(C)nc4ccccc34)CC2)cc1", "score": -0.42879170179367065, "best_so_far": -0.0064347474835813046}
+{"call": 22461, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.0640870332717896, "best_so_far": -0.0064347474835813046}
+{"call": 22462, "smiles": "Cc1ccc(C(=O)N2CCN(c3nc(C)nc4ccccc34)CC2)cc1", "score": -0.4424560070037842, "best_so_far": -0.0064347474835813046}
+{"call": 22463, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1485933065414429, "best_so_far": -0.0064347474835813046}
+{"call": 22464, "smiles": "C[C@@H]1CCCCCN1C(=O)c1ccc(C(=O)N2CCCCC2)cc1", "score": -1.0352927446365356, "best_so_far": -0.0064347474835813046}
+{"call": 22465, "smiles": "O=C(O)c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)o1", "score": -1.3667598962783813, "best_so_far": -0.0064347474835813046}
+{"call": 22466, "smiles": "C[C@@H]1CCN(C(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1", "score": -1.2659094333648682, "best_so_far": -0.0064347474835813046}
+{"call": 22467, "smiles": "O=C(O)c1cccn1-c1ccc(C(=O)N2CCCCC2)cc1", "score": -1.231965184211731, "best_so_far": -0.0064347474835813046}
+{"call": 22468, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4620269536972046, "best_so_far": -0.0064347474835813046}
+{"call": 22469, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842350125312805, "best_so_far": -0.0064347474835813046}
+{"call": 22470, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5354594588279724, "best_so_far": -0.0064347474835813046}
+{"call": 22471, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.6351597309112549, "best_so_far": -0.0064347474835813046}
+{"call": 22472, "smiles": "Cc1cc(CNC(=O)[C@H]2C[C@H]2C2CCOCC2)ccc1Cl", "score": -1.053575873374939, "best_so_far": -0.0064347474835813046}
+{"call": 22473, "smiles": "O=C(NCc1ccc2[nH]ccc2c1)c1ccc(F)c(I)c1", "score": -0.8501234650611877, "best_so_far": -0.0064347474835813046}
+{"call": 22474, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.7547725439071655, "best_so_far": -0.0064347474835813046}
+{"call": 22475, "smiles": "Cc1ccc(C(=O)NC[C@@H]2C[C@@H]2C2CCOCC2)cc1C", "score": -1.1595783233642578, "best_so_far": -0.0064347474835813046}
+{"call": 22476, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1ccc(Cl)cc1", "score": -0.9703101515769958, "best_so_far": -0.0064347474835813046}
+{"call": 22477, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.9119905829429626, "best_so_far": -0.0064347474835813046}
+{"call": 22478, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2cccc(Cl)c2)C1", "score": -1.1859385967254639, "best_so_far": -0.0064347474835813046}
+{"call": 22479, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)no1", "score": -1.1136629581451416, "best_so_far": -0.0064347474835813046}
+{"call": 22480, "smiles": "Cn1cc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -1.0615147352218628, "best_so_far": -0.0064347474835813046}
+{"call": 22481, "smiles": "Cn1cc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -1.0615087747573853, "best_so_far": -0.0064347474835813046}
+{"call": 22482, "smiles": "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)cc1", "score": -1.1287871599197388, "best_so_far": -0.0064347474835813046}
+{"call": 22483, "smiles": "Cn1cc(C(=O)NC[C@@H]2CCC[NH+](C)C2)c2ccccc21", "score": -1.1869306564331055, "best_so_far": -0.0064347474835813046}
+{"call": 22484, "smiles": "Cc1cc(CNC(=O)N2CC[NH+]3CCC[C@H]3C2)ccc1Br", "score": -0.8795871138572693, "best_so_far": -0.0064347474835813046}
+{"call": 22485, "smiles": "Cc1ccc(CNC(=O)[C@H]2CCC(C)(C)C2)cc1Br", "score": -1.0844556093215942, "best_so_far": -0.0064347474835813046}
+{"call": 22486, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.7463018894195557, "best_so_far": -0.0064347474835813046}
+{"call": 22487, "smiles": "Cc1cc(C(=O)NCCCN2CC[NH+](C)CC2)ccc1Cl", "score": -1.1212886571884155, "best_so_far": -0.0064347474835813046}
+{"call": 22488, "smiles": "Cc1ccc(C(=O)N2CCN(c3nc(C)nc4ccccc34)CC2)cc1", "score": -0.44304463267326355, "best_so_far": -0.0064347474835813046}
+{"call": 22489, "smiles": "Cc1ccc(C(=O)N2CCN(c3nc(C)nc4ccccc34)CC2)cn1", "score": -0.3276994526386261, "best_so_far": -0.0064347474835813046}
+{"call": 22490, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2nc(O)nc3ccccc23)CC1", "score": -0.4741741418838501, "best_so_far": -0.0064347474835813046}
+{"call": 22491, "smiles": "Cc1nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.2843291163444519, "best_so_far": -0.0064347474835813046}
+{"call": 22492, "smiles": "Cc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.3569161295890808, "best_so_far": -0.0064347474835813046}
+{"call": 22493, "smiles": "Cc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.3632364869117737, "best_so_far": -0.0064347474835813046}
+{"call": 22494, "smiles": "Cc1ccc(C(=O)N2CCN(c3nc(C)nc4ccccc34)CC2)cc1", "score": -0.5309942960739136, "best_so_far": -0.0064347474835813046}
+{"call": 22495, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2nc(O)nc3ccccc23)CC1", "score": -0.41035863757133484, "best_so_far": -0.0064347474835813046}
+{"call": 22496, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(O)ccc4c3)CC2)cc1", "score": -0.7448829412460327, "best_so_far": -0.0064347474835813046}
+{"call": 22497, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8542436361312866, "best_so_far": -0.0064347474835813046}
+{"call": 22498, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.23638252913951874, "best_so_far": -0.0064347474835813046}
+{"call": 22499, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5544953942298889, "best_so_far": -0.0064347474835813046}
+{"call": 22500, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.628178060054779, "best_so_far": -0.0064347474835813046}
+{"call": 22501, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4252939820289612, "best_so_far": -0.0064347474835813046}
+{"call": 22502, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.41654011607170105, "best_so_far": -0.0064347474835813046}
+{"call": 22503, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40861475467681885, "best_so_far": -0.0064347474835813046}
+{"call": 22504, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6589257717132568, "best_so_far": -0.0064347474835813046}
+{"call": 22505, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.585628867149353, "best_so_far": -0.0064347474835813046}
+{"call": 22506, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34551674127578735, "best_so_far": -0.0064347474835813046}
+{"call": 22507, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5305238962173462, "best_so_far": -0.0064347474835813046}
+{"call": 22508, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3974475562572479, "best_so_far": -0.0064347474835813046}
+{"call": 22509, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5012285709381104, "best_so_far": -0.0064347474835813046}
+{"call": 22510, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584639072418213, "best_so_far": -0.0064347474835813046}
+{"call": 22511, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.49179038405418396, "best_so_far": -0.0064347474835813046}
+{"call": 22512, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3600526452064514, "best_so_far": -0.0064347474835813046}
+{"call": 22513, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(C)c(F)c3)CC2)cc1", "score": -0.46368804574012756, "best_so_far": -0.0064347474835813046}
+{"call": 22514, "smiles": "O=C(c1cc(F)c(F)c(Br)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.21926762163639069, "best_so_far": -0.0064347474835813046}
+{"call": 22515, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3455117642879486, "best_so_far": -0.0064347474835813046}
+{"call": 22516, "smiles": "CC(O)=Nc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.0011765956878662, "best_so_far": -0.0064347474835813046}
+{"call": 22517, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.7789071202278137, "best_so_far": -0.0064347474835813046}
+{"call": 22518, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1", "score": -0.624765157699585, "best_so_far": -0.0064347474835813046}
+{"call": 22519, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.850600004196167, "best_so_far": -0.0064347474835813046}
+{"call": 22520, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1669656038284302, "best_so_far": -0.0064347474835813046}
+{"call": 22521, "smiles": "c1cc(N2CCCCC2)ccc1C[NH+]1CCN(C2CCCC2)CC1", "score": -1.2667917013168335, "best_so_far": -0.0064347474835813046}
+{"call": 22522, "smiles": "Cc1ccc(C(=O)Nc2c[nH]nc2-c2ccc(Cl)cc2)o1", "score": -1.1487430334091187, "best_so_far": -0.0064347474835813046}
+{"call": 22523, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4565119743347168, "best_so_far": -0.0064347474835813046}
+{"call": 22524, "smiles": "Cc1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)N4)CC2)cc1", "score": -1.056473731994629, "best_so_far": -0.0064347474835813046}
+{"call": 22525, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)C(O)=Nc1ccc(F)cc1", "score": -1.1328331232070923, "best_so_far": -0.0064347474835813046}
+{"call": 22526, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.2713508605957031, "best_so_far": -0.0064347474835813046}
+{"call": 22527, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2cccc(F)c2)C1", "score": -1.1185743808746338, "best_so_far": -0.0064347474835813046}
+{"call": 22528, "smiles": "Cc1nnc(-c2ccc(C(=O)Nc3cnn(C)c3)cc2)s1", "score": -0.8786177039146423, "best_so_far": -0.0064347474835813046}
+{"call": 22529, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8512735366821289, "best_so_far": -0.0064347474835813046}
+{"call": 22530, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.3979804515838623, "best_so_far": -0.0064347474835813046}
+{"call": 22531, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2[nH]1", "score": -1.0634177923202515, "best_so_far": -0.0064347474835813046}
+{"call": 22532, "smiles": "Cc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.8994931578636169, "best_so_far": -0.0064347474835813046}
+{"call": 22533, "smiles": "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)n1", "score": -0.6974500417709351, "best_so_far": -0.0064347474835813046}
+{"call": 22534, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9869859218597412, "best_so_far": -0.0064347474835813046}
+{"call": 22535, "smiles": "O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1", "score": -1.2250639200210571, "best_so_far": -0.0064347474835813046}
+{"call": 22536, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.289480447769165, "best_so_far": -0.0064347474835813046}
+{"call": 22537, "smiles": "Fc1ccc(-c2cc(NCc3ccc(Br)cc3)ncn2)cc1", "score": -0.9150081872940063, "best_so_far": -0.0064347474835813046}
+{"call": 22538, "smiles": "CCc1ccc(OC(=O)c2ccc3c(c2)CC(C)O3)cc1", "score": -1.299569010734558, "best_so_far": -0.0064347474835813046}
+{"call": 22539, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "score": -1.1902419328689575, "best_so_far": -0.0064347474835813046}
+{"call": 22540, "smiles": "O=C(Nc1nc2ccccc2s1)c1csc(-c2ccccc2)n1", "score": -0.7888993620872498, "best_so_far": -0.0064347474835813046}
+{"call": 22541, "smiles": "Nc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.4777345657348633, "best_so_far": -0.0064347474835813046}
+{"call": 22542, "smiles": "CN1CC[NH+](CCNC(=O)CCc2ccc(F)cc2)CC1", "score": -1.5299502611160278, "best_so_far": -0.0064347474835813046}
+{"call": 22543, "smiles": "O=C(CC1CCCCC1)N1CCN(C(=O)C2CCCO2)CC1", "score": -1.4236561059951782, "best_so_far": -0.0064347474835813046}
+{"call": 22544, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.3374114036560059, "best_so_far": -0.0064347474835813046}
+{"call": 22545, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.099017858505249, "best_so_far": -0.0064347474835813046}
+{"call": 22546, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.028662919998169, "best_so_far": -0.0064347474835813046}
+{"call": 22547, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "score": -1.0690629482269287, "best_so_far": -0.0064347474835813046}
+{"call": 22548, "smiles": "CC1(C)CCN(C(=O)c2ccn(Cc3ccccc3)n2)C1", "score": -1.3924312591552734, "best_so_far": -0.0064347474835813046}
+{"call": 22549, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)n[nH]1", "score": -0.9077349901199341, "best_so_far": -0.0064347474835813046}
+{"call": 22550, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1", "score": -0.8899245858192444, "best_so_far": -0.0064347474835813046}
+{"call": 22551, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.2988909482955933, "best_so_far": -0.0064347474835813046}
+{"call": 22552, "smiles": "O=C(NC[C@@H](O)Cc1cccc(Cl)c1)c1ccc(O)cc1", "score": -1.4283051490783691, "best_so_far": -0.0064347474835813046}
+{"call": 22553, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCC[NH+]3C)cc2)CC1", "score": -1.1167312860488892, "best_so_far": -0.0064347474835813046}
+{"call": 22554, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1", "score": -1.1490670442581177, "best_so_far": -0.0064347474835813046}
+{"call": 22555, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(Cl)cc2)cc1", "score": -1.3126877546310425, "best_so_far": -0.0064347474835813046}
+{"call": 22556, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ncc(Br)s3)CC2)o1", "score": -0.8519647121429443, "best_so_far": -0.0064347474835813046}
+{"call": 22557, "smiles": "Cn1cc(NC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)cn1", "score": -0.9258051514625549, "best_so_far": -0.0064347474835813046}
+{"call": 22558, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cccc(Cl)c3)s2)s1", "score": -0.7800562381744385, "best_so_far": -0.0064347474835813046}
+{"call": 22559, "smiles": "Cn1cc(-c2cc(C(=O)Nc3ccc(N)cc3)n[nH]2)cn1", "score": -1.0359747409820557, "best_so_far": -0.0064347474835813046}
+{"call": 22560, "smiles": "O=C(Cc1ccccc1)NC[C@@H](O)Cc1ccc(Br)cc1", "score": -1.4886698722839355, "best_so_far": -0.0064347474835813046}
+{"call": 22561, "smiles": "Clc1ccc(CNc2ccc(Cl)cc2-c2ccccc2)cc1", "score": -1.1313308477401733, "best_so_far": -0.0064347474835813046}
+{"call": 22562, "smiles": "Cc1ccc([C@H]2CN(C(=O)Nc3ccccc3F)CCO2)cc1", "score": -1.173540711402893, "best_so_far": -0.0064347474835813046}
+{"call": 22563, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCc2ccccc21", "score": -0.8903658986091614, "best_so_far": -0.0064347474835813046}
+{"call": 22564, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "score": -1.4458991289138794, "best_so_far": -0.0064347474835813046}
+{"call": 22565, "smiles": "Cc1ccc(O)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1", "score": -1.1850682497024536, "best_so_far": -0.0064347474835813046}
+{"call": 22566, "smiles": "C[C@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0634815692901611, "best_so_far": -0.0064347474835813046}
+{"call": 22567, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0921225547790527, "best_so_far": -0.0064347474835813046}
+{"call": 22568, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1606452465057373, "best_so_far": -0.0064347474835813046}
+{"call": 22569, "smiles": "O=C([O-])c1ccc(C(=O)Nc2ccc(F)c(I)c2)cc1", "score": -0.9742419719696045, "best_so_far": -0.0064347474835813046}
+{"call": 22570, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.4455573558807373, "best_so_far": -0.0064347474835813046}
+{"call": 22571, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0751643180847168, "best_so_far": -0.0064347474835813046}
+{"call": 22572, "smiles": "Cc1nc2ccc(CNC(=O)Cc3ccccc3)cc2s1", "score": -1.1600055694580078, "best_so_far": -0.0064347474835813046}
+{"call": 22573, "smiles": "c1ccc(CN2CC3(CC[NH+](Cc4ccccc4)C3)C2)cc1", "score": -1.6321555376052856, "best_so_far": -0.0064347474835813046}
+{"call": 22574, "smiles": "C[C@@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3708115816116333, "best_so_far": -0.0064347474835813046}
+{"call": 22575, "smiles": "c1ccc(CNc2nc3ccccc3nc2-c2ccccc2)cc1", "score": -0.9605024456977844, "best_so_far": -0.0064347474835813046}
+{"call": 22576, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9730228781700134, "best_so_far": -0.0064347474835813046}
+{"call": 22577, "smiles": "O=C(NCc1cccc(Cl)c1)c1ccc2nc(O)[nH]c2c1", "score": -0.9990431666374207, "best_so_far": -0.0064347474835813046}
+{"call": 22578, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)c2ccc3c(c2)CCCN3)C1", "score": -1.157350778579712, "best_so_far": -0.0064347474835813046}
+{"call": 22579, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "score": -0.8480004668235779, "best_so_far": -0.0064347474835813046}
+{"call": 22580, "smiles": "C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "score": -1.436808466911316, "best_so_far": -0.0064347474835813046}
+{"call": 22581, "smiles": "Oc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.3359318971633911, "best_so_far": -0.0064347474835813046}
+{"call": 22582, "smiles": "Clc1ccc(C[NH+]2CCC(Oc3ccc(I)cc3)CC2)cc1", "score": -1.1717771291732788, "best_so_far": -0.0064347474835813046}
+{"call": 22583, "smiles": "Cc1cc(-c2ccccc2)nc(NCc2ccc(O)cc2)n1", "score": -1.0903860330581665, "best_so_far": -0.0064347474835813046}
+{"call": 22584, "smiles": "Cc1ccc(NC(=O)c2cc(-c3ccc(C)s3)[nH]n2)cc1", "score": -1.0152153968811035, "best_so_far": -0.0064347474835813046}
+{"call": 22585, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)cc3)s2)o1", "score": -0.9364991784095764, "best_so_far": -0.0064347474835813046}
+{"call": 22586, "smiles": "Cc1ccc(NC(=O)c2csc(-c3ccc(C)s3)n2)cc1", "score": -0.9508053660392761, "best_so_far": -0.0064347474835813046}
+{"call": 22587, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(C)s3)ns2)cc1", "score": -0.813532829284668, "best_so_far": -0.0064347474835813046}
+{"call": 22588, "smiles": "[NH3+]c1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9772942662239075, "best_so_far": -0.0064347474835813046}
+{"call": 22589, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.077839970588684, "best_so_far": -0.0064347474835813046}
+{"call": 22590, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -1.0232765674591064, "best_so_far": -0.0064347474835813046}
+{"call": 22591, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOC3=O)cc2)cc1", "score": -1.3267523050308228, "best_so_far": -0.0064347474835813046}
+{"call": 22592, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(C)s2)cn1", "score": -1.0828543901443481, "best_so_far": -0.0064347474835813046}
+{"call": 22593, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(C)s2)cn1", "score": -1.0764902830123901, "best_so_far": -0.0064347474835813046}
+{"call": 22594, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)cc3)s2)s1", "score": -0.7604513168334961, "best_so_far": -0.0064347474835813046}
+{"call": 22595, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(C)o3)s2)cn1", "score": -0.8875128030776978, "best_so_far": -0.0064347474835813046}
+{"call": 22596, "smiles": "O=C1C[C@@H](C(=O)Nc2ccc(-c3ccccc3)cc2)CCN1", "score": -1.3625867366790771, "best_so_far": -0.0064347474835813046}
+{"call": 22597, "smiles": "O=C(Nc1ccc(-c2ccccc2F)cc1)c1ccc(Br)cc1", "score": -0.9502744078636169, "best_so_far": -0.0064347474835813046}
+{"call": 22598, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3F)cc2)cc1", "score": -1.0566374063491821, "best_so_far": -0.0064347474835813046}
+{"call": 22599, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)n1", "score": -1.0076055526733398, "best_so_far": -0.0064347474835813046}
+{"call": 22600, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0754660367965698, "best_so_far": -0.0064347474835813046}
+{"call": 22601, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@@H]2C1)c1cc(-c2ccccc2)on1", "score": -1.1206198930740356, "best_so_far": -0.0064347474835813046}
+{"call": 22602, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.072273850440979, "best_so_far": -0.0064347474835813046}
+{"call": 22603, "smiles": "Cc1ccc(-c2cc(NC(=O)c3cc(C)[nH]n3)n[nH]2)cc1", "score": -1.0309406518936157, "best_so_far": -0.0064347474835813046}
+{"call": 22604, "smiles": "Cc1ccc(-c2cc(O)nc(NCc3ccccc3)n2)cc1", "score": -1.2527756690979004, "best_so_far": -0.0064347474835813046}
+{"call": 22605, "smiles": "Cc1ccc(NCc2ccc(Br)cc2)c(-c2ccccc2)c1", "score": -1.1427465677261353, "best_so_far": -0.0064347474835813046}
+{"call": 22606, "smiles": "Cc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1O", "score": -1.3584140539169312, "best_so_far": -0.0064347474835813046}
+{"call": 22607, "smiles": "Cc1nc(NCc2ccccc2)nc(-c2ccccc2)c1Br", "score": -0.824604332447052, "best_so_far": -0.0064347474835813046}
+{"call": 22608, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.974814236164093, "best_so_far": -0.0064347474835813046}
+{"call": 22609, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCCC[C@@H]1c1ccccc1", "score": -1.0672978162765503, "best_so_far": -0.0064347474835813046}
+{"call": 22610, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8313379883766174, "best_so_far": -0.0064347474835813046}
+{"call": 22611, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC(c2ccccc2)CC1", "score": -0.895026683807373, "best_so_far": -0.0064347474835813046}
+{"call": 22612, "smiles": "O=C(N[C@H]1CCC[C@@H](F)C1)c1ccc(CC(F)(F)F)cc1", "score": -1.0968722105026245, "best_so_far": -0.0064347474835813046}
+{"call": 22613, "smiles": "O=C(Nc1cc(F)ccc1F)c1ccc(C(F)(F)F)cc1", "score": -0.8404819965362549, "best_so_far": -0.0064347474835813046}
+{"call": 22614, "smiles": "C[NH+]1CCC[C@H](NC(=O)c2ccc(CC(C)(C)O)cc2)C1", "score": -1.525952696800232, "best_so_far": -0.0064347474835813046}
+{"call": 22615, "smiles": "Nc1ccc(F)cc1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.861172080039978, "best_so_far": -0.0064347474835813046}
+{"call": 22616, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)s2)s1", "score": -0.7506112456321716, "best_so_far": -0.0064347474835813046}
+{"call": 22617, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(O)cc3)s2)s1", "score": -0.8667216300964355, "best_so_far": -0.0064347474835813046}
+{"call": 22618, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1", "score": -0.785003125667572, "best_so_far": -0.0064347474835813046}
+{"call": 22619, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(C)s3)cs2)cc1", "score": -1.0157161951065063, "best_so_far": -0.0064347474835813046}
+{"call": 22620, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccc(C)s3)cc2)no1", "score": -1.1520507335662842, "best_so_far": -0.0064347474835813046}
+{"call": 22621, "smiles": "Cc1ccc(NC(=O)c2cc(-c3ccc(C)s3)on2)cc1", "score": -1.1496715545654297, "best_so_far": -0.0064347474835813046}
+{"call": 22622, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccc(C)s3)cc2)no1", "score": -1.1508735418319702, "best_so_far": -0.0064347474835813046}
+{"call": 22623, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cccc(Br)c3)s2)s1", "score": -0.7522881031036377, "best_so_far": -0.0064347474835813046}
+{"call": 22624, "smiles": "OC(=Nc1cccc(NCc2ccccc2)c1)c1ccccc1", "score": -1.5083489418029785, "best_so_far": -0.0064347474835813046}
+{"call": 22625, "smiles": "c1ccc(CNc2ccc3nc(-c4ccccc4)ccc3c2)cc1", "score": -1.132074236869812, "best_so_far": -0.0064347474835813046}
+{"call": 22626, "smiles": "c1ccc(CNc2ccc3ccc(-c4ccccc4)nc3c2)cc1", "score": -1.1327900886535645, "best_so_far": -0.0064347474835813046}
+{"call": 22627, "smiles": "c1ccc(CNc2cc(-c3ccccc3)cc3ccccc23)cc1", "score": -1.193816900253296, "best_so_far": -0.0064347474835813046}
+{"call": 22628, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8954707384109497, "best_so_far": -0.0064347474835813046}
+{"call": 22629, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9036128520965576, "best_so_far": -0.0064347474835813046}
+{"call": 22630, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0731315612792969, "best_so_far": -0.0064347474835813046}
+{"call": 22631, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.0774400234222412, "best_so_far": -0.0064347474835813046}
+{"call": 22632, "smiles": "Nc1ccc(O)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1", "score": -0.976825475692749, "best_so_far": -0.0064347474835813046}
+{"call": 22633, "smiles": "Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c(O)c1", "score": -1.0310144424438477, "best_so_far": -0.0064347474835813046}
+{"call": 22634, "smiles": "O=C(Nc1ccc(Br)cc1Br)c1ccc(C(F)(F)F)cc1", "score": -0.6682873368263245, "best_so_far": -0.0064347474835813046}
+{"call": 22635, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.9026815891265869, "best_so_far": -0.0064347474835813046}
+{"call": 22636, "smiles": "Cc1ccc(N)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1", "score": -0.9261178374290466, "best_so_far": -0.0064347474835813046}
+{"call": 22637, "smiles": "O=C(Nc1ccc(S)cc1Br)c1ccc(C(F)(F)F)cc1", "score": -0.7698370218276978, "best_so_far": -0.0064347474835813046}
+{"call": 22638, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(C(F)(F)F)cc1", "score": -0.7467654943466187, "best_so_far": -0.0064347474835813046}
+{"call": 22639, "smiles": "Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c(F)c1", "score": -0.9832008481025696, "best_so_far": -0.0064347474835813046}
+{"call": 22640, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(I)cn3)s2)o1", "score": -0.6958274841308594, "best_so_far": -0.0064347474835813046}
+{"call": 22641, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(C)o3)s2)cn1", "score": -0.9806116819381714, "best_so_far": -0.0064347474835813046}
+{"call": 22642, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(C)o3)ns2)cc1", "score": -0.981166422367096, "best_so_far": -0.0064347474835813046}
+{"call": 22643, "smiles": "Cc1ccc(-c2csc(NC(=O)c3ccc(N)cc3)n2)o1", "score": -1.033246397972107, "best_so_far": -0.0064347474835813046}
+{"call": 22644, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8954843878746033, "best_so_far": -0.0064347474835813046}
+{"call": 22645, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0399948358535767, "best_so_far": -0.0064347474835813046}
+{"call": 22646, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9689155220985413, "best_so_far": -0.0064347474835813046}
+{"call": 22647, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.138198733329773, "best_so_far": -0.0064347474835813046}
+{"call": 22648, "smiles": "O=C(c1ccncc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.063296914100647, "best_so_far": -0.0064347474835813046}
+{"call": 22649, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)no1", "score": -0.8237149119377136, "best_so_far": -0.0064347474835813046}
+{"call": 22650, "smiles": "COc1cccc(C(N)=O)c1", "score": -1.8843927383422852, "best_so_far": -0.0064347474835813046}
+{"call": 22651, "smiles": "Nc1ccc(NCc2ccc(Cl)cc2)c(-c2ccccc2)c1", "score": -1.1179219484329224, "best_so_far": -0.0064347474835813046}
+{"call": 22652, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0741593837738037, "best_so_far": -0.0064347474835813046}
+{"call": 22653, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCOCC3)CC2)s1", "score": -1.1071803569793701, "best_so_far": -0.0064347474835813046}
+{"call": 22654, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210149049758911, "best_so_far": -0.0064347474835813046}
+{"call": 22655, "smiles": "Nc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -0.9769397377967834, "best_so_far": -0.0064347474835813046}
+{"call": 22656, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(Cl)ccc1F", "score": -0.975106418132782, "best_so_far": -0.0064347474835813046}
+{"call": 22657, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCOc4ccccc43)CC2)cc1", "score": -1.0487749576568604, "best_so_far": -0.0064347474835813046}
+{"call": 22658, "smiles": "CC1CN(CCNC(=O)c2c(F)cc(F)cc2F)CCO1", "score": -0.795063316822052, "best_so_far": -0.0064347474835813046}
+{"call": 22659, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(c2ccccc2F)C1", "score": -0.967890202999115, "best_so_far": -0.0064347474835813046}
+{"call": 22660, "smiles": "NC(=O)CCCNC(=O)C1CCN(c2ccccc2Cl)CC1", "score": -1.081682801246643, "best_so_far": -0.0064347474835813046}
+{"call": 22661, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.5088307857513428, "best_so_far": -0.0064347474835813046}
+{"call": 22662, "smiles": "O=C(CC(F)(F)F)Nc1ccc(N2CCc3ccccc3C2=O)cc1", "score": -0.6954952478408813, "best_so_far": -0.0064347474835813046}
+{"call": 22663, "smiles": "CC(C)Oc1ccc(NC(=O)c2cccs2)cc1", "score": -1.6146941184997559, "best_so_far": -0.0064347474835813046}
+{"call": 22664, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1O", "score": -1.186903953552246, "best_so_far": -0.0064347474835813046}
+{"call": 22665, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-n2cccn2)cc1", "score": -0.8778162002563477, "best_so_far": -0.0064347474835813046}
+{"call": 22666, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4331657886505127, "best_so_far": -0.0064347474835813046}
+{"call": 22667, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2808116674423218, "best_so_far": -0.0064347474835813046}
+{"call": 22668, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8005271553993225, "best_so_far": -0.0064347474835813046}
+{"call": 22669, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.1338201761245728, "best_so_far": -0.0064347474835813046}
+{"call": 22670, "smiles": "C[C@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0700665712356567, "best_so_far": -0.0064347474835813046}
+{"call": 22671, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2cccc(Br)c2)n[nH]1", "score": -0.8655431270599365, "best_so_far": -0.0064347474835813046}
+{"call": 22672, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)cc1", "score": -1.4566411972045898, "best_so_far": -0.0064347474835813046}
+{"call": 22673, "smiles": "O=C(O)c1ccc(CNCC2CCCCC2)cc1", "score": -1.6547256708145142, "best_so_far": -0.0064347474835813046}
+{"call": 22674, "smiles": "Cc1cnc(NC(=O)COc2ccc(C)c(Br)c2)s1", "score": -1.0840107202529907, "best_so_far": -0.0064347474835813046}
+{"call": 22675, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nc1", "score": -0.9311479330062866, "best_so_far": -0.0064347474835813046}
+{"call": 22676, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)CCCC2", "score": -1.0610698461532593, "best_so_far": -0.0064347474835813046}
+{"call": 22677, "smiles": "c1ccc(-c2nc(CNC[C@@H]3CCCO3)cs2)cc1", "score": -1.5556042194366455, "best_so_far": -0.0064347474835813046}
+{"call": 22678, "smiles": "Cc1ccccc1[C@H]1CCN(C(=O)N[C@@H]2CC23CCC3)C1", "score": -1.3006620407104492, "best_so_far": -0.0064347474835813046}
+{"call": 22679, "smiles": "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.7308921217918396, "best_so_far": -0.0064347474835813046}
+{"call": 22680, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2cccc(Cl)c2)CC1", "score": -1.0144932270050049, "best_so_far": -0.0064347474835813046}
+{"call": 22681, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.48799407482147217, "best_so_far": -0.0064347474835813046}
+{"call": 22682, "smiles": "Cc1cc(C(=O)N2CCC([NH+]3C[C@@H](C)O[C@H](C)C3)CC2)ccc1F", "score": -0.7593006491661072, "best_so_far": -0.0064347474835813046}
+{"call": 22683, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2cccc(Cl)c2)s1", "score": -0.6922453045845032, "best_so_far": -0.0064347474835813046}
+{"call": 22684, "smiles": "O=C([O-])Cc1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1", "score": -1.2473677396774292, "best_so_far": -0.0064347474835813046}
+{"call": 22685, "smiles": "Cc1cccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c1", "score": -1.1704801321029663, "best_so_far": -0.0064347474835813046}
+{"call": 22686, "smiles": "Cc1cc(C)cc(S(=O)(=O)CC(=O)Nc2cccc(Br)c2)c1", "score": -1.1645662784576416, "best_so_far": -0.0064347474835813046}
+{"call": 22687, "smiles": "[NH3+][C@@H](CC(=O)NCc1ccc(O)cc1)Cc1ccccc1", "score": -1.583723545074463, "best_so_far": -0.0064347474835813046}
+{"call": 22688, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(O)c1", "score": -1.2451119422912598, "best_so_far": -0.0064347474835813046}
+{"call": 22689, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1839920282363892, "best_so_far": -0.0064347474835813046}
+{"call": 22690, "smiles": "Cc1cc(C(=O)NC2CCCC2)n(-c2ccc(Br)cc2)n1", "score": -0.8887053728103638, "best_so_far": -0.0064347474835813046}
+{"call": 22691, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1F", "score": -1.0729668140411377, "best_so_far": -0.0064347474835813046}
+{"call": 22692, "smiles": "CC(C)Cc1ccc(NC(=O)N2CC[NH+]3CCCC[C@H]3C2)cc1", "score": -1.097339153289795, "best_so_far": -0.0064347474835813046}
+{"call": 22693, "smiles": "O=C(NCC[C@@H]1CCCCO1)Nc1ccc(Br)s1", "score": -1.4979948997497559, "best_so_far": -0.0064347474835813046}
+{"call": 22694, "smiles": "C[NH+]1CCC[C@H](CNC(=O)c2cc3ccc(Cl)cc3o2)C1", "score": -1.0387039184570312, "best_so_far": -0.0064347474835813046}
+{"call": 22695, "smiles": "CCC1(NC(=O)Nc2ccc(Br)cn2)CCCC1", "score": -1.5221881866455078, "best_so_far": -0.0064347474835813046}
+{"call": 22696, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)ccc1O", "score": -0.9490300416946411, "best_so_far": -0.0064347474835813046}
+{"call": 22697, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1", "score": -0.7595329284667969, "best_so_far": -0.0064347474835813046}
+{"call": 22698, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(N)c(F)c3)CC2)cc1", "score": -0.8225803375244141, "best_so_far": -0.0064347474835813046}
+{"call": 22699, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8708840608596802, "best_so_far": -0.0064347474835813046}
+{"call": 22700, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)ns1", "score": -0.8666781783103943, "best_so_far": -0.0064347474835813046}
+{"call": 22701, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1", "score": -0.8688454627990723, "best_so_far": -0.0064347474835813046}
+{"call": 22702, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.1416057348251343, "best_so_far": -0.0064347474835813046}
+{"call": 22703, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9614317417144775, "best_so_far": -0.0064347474835813046}
+{"call": 22704, "smiles": "Cc1nn(-c2ccc(Br)cc2)cc1C(=O)Nc1ccccc1N", "score": -0.6374112367630005, "best_so_far": -0.0064347474835813046}
+{"call": 22705, "smiles": "Cc1ccc(C(=O)Nc2ccnn2-c2ccc(Br)cc2)s1", "score": -1.0105863809585571, "best_so_far": -0.0064347474835813046}
+{"call": 22706, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1", "score": -1.0281403064727783, "best_so_far": -0.0064347474835813046}
+{"call": 22707, "smiles": "CC(C)([NH3+])CC(=O)N1CCC[C@@H](NC(=O)c2ccccc2)C1", "score": -1.3923364877700806, "best_so_far": -0.0064347474835813046}
+{"call": 22708, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.9855526089668274, "best_so_far": -0.0064347474835813046}
+{"call": 22709, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2nc[nH]c2c1", "score": -1.0701509714126587, "best_so_far": -0.0064347474835813046}
+{"call": 22710, "smiles": "Cc1cc(NC(=O)[C@@H]2CC[NH2+]C2)n(-c2ccc(F)cc2)n1", "score": -1.0024148225784302, "best_so_far": -0.0064347474835813046}
+{"call": 22711, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.187612533569336, "best_so_far": -0.0064347474835813046}
+{"call": 22712, "smiles": "Cc1cc(C(=O)N2CCC([NH+]3C[C@@H](C)O[C@H](C)C3)CC2)ccc1F", "score": -0.7610411047935486, "best_so_far": -0.0064347474835813046}
+{"call": 22713, "smiles": "Cc1ccc(F)c(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)c1", "score": -0.46386244893074036, "best_so_far": -0.0064347474835813046}
+{"call": 22714, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.457144170999527, "best_so_far": -0.0064347474835813046}
+{"call": 22715, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)ccc1O", "score": -0.5846037864685059, "best_so_far": -0.0064347474835813046}
+{"call": 22716, "smiles": "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(O)cc1", "score": -1.1829030513763428, "best_so_far": -0.0064347474835813046}
+{"call": 22717, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.1370939016342163, "best_so_far": -0.0064347474835813046}
+{"call": 22718, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1698230504989624, "best_so_far": -0.0064347474835813046}
+{"call": 22719, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0706911087036133, "best_so_far": -0.0064347474835813046}
+{"call": 22720, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCCN(c2cccc(Cl)c2)C1", "score": -1.0099430084228516, "best_so_far": -0.0064347474835813046}
+{"call": 22721, "smiles": "C[NH+]1CCC[C@H](C(=O)NC2CC(c3cccc(Br)c3)C2)C1", "score": -1.0303288698196411, "best_so_far": -0.0064347474835813046}
+{"call": 22722, "smiles": "O=C(c1ccnn1Cc1cccc(F)c1)N1CCC(O)C1", "score": -1.1594361066818237, "best_so_far": -0.0064347474835813046}
+{"call": 22723, "smiles": "C[NH+]1CCC[C@H](C(=O)NC2CC(c3cccc(F)c3)C2)C1", "score": -1.2099030017852783, "best_so_far": -0.0064347474835813046}
+{"call": 22724, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(O)ccc3O)CC2)cc1C", "score": -0.7563727498054504, "best_so_far": -0.0064347474835813046}
+{"call": 22725, "smiles": "Cc1ccc(C2(C)CCN(C(=O)c3ccc(F)c(C)c3)CC2)cc1", "score": -0.8136168718338013, "best_so_far": -0.0064347474835813046}
+{"call": 22726, "smiles": "Cc1cc(C(=O)N2CCC([NH+]3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Br", "score": -0.662392795085907, "best_so_far": -0.0064347474835813046}
+{"call": 22727, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc(C)c(O)c3)CC2)cc1C", "score": -0.7064659595489502, "best_so_far": -0.0064347474835813046}
+{"call": 22728, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6726265549659729, "best_so_far": -0.0064347474835813046}
+{"call": 22729, "smiles": "Nc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7204160094261169, "best_so_far": -0.0064347474835813046}
+{"call": 22730, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274107933044434, "best_so_far": -0.0064347474835813046}
+{"call": 22731, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(N)cc3)CC2)cc1Cl", "score": -0.7530016303062439, "best_so_far": -0.0064347474835813046}
+{"call": 22732, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5949419736862183, "best_so_far": -0.0064347474835813046}
+{"call": 22733, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7499216794967651, "best_so_far": -0.0064347474835813046}
+{"call": 22734, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(N)cc3)CC2)ccc1Cl", "score": -0.7437882423400879, "best_so_far": -0.0064347474835813046}
+{"call": 22735, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289117574691772, "best_so_far": -0.0064347474835813046}
+{"call": 22736, "smiles": "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.9315381646156311, "best_so_far": -0.0064347474835813046}
+{"call": 22737, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.9794761538505554, "best_so_far": -0.0064347474835813046}
+{"call": 22738, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3ccn(C)n3)C2)cc1", "score": -1.1458401679992676, "best_so_far": -0.0064347474835813046}
+{"call": 22739, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.146284818649292, "best_so_far": -0.0064347474835813046}
+{"call": 22740, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9589651226997375, "best_so_far": -0.0064347474835813046}
+{"call": 22741, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172674417495728, "best_so_far": -0.0064347474835813046}
+{"call": 22742, "smiles": "CCCCC(=O)NC1CCN(C(=O)c2cccc(C)c2)CC1", "score": -1.3667701482772827, "best_so_far": -0.0064347474835813046}
+{"call": 22743, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9533456563949585, "best_so_far": -0.0064347474835813046}
+{"call": 22744, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.45892685651779175, "best_so_far": -0.0064347474835813046}
+{"call": 22745, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.38937652111053467, "best_so_far": -0.0064347474835813046}
+{"call": 22746, "smiles": "O=C(c1ccc(O)c(Cl)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.4107910096645355, "best_so_far": -0.0064347474835813046}
+{"call": 22747, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.4735422134399414, "best_so_far": -0.0064347474835813046}
+{"call": 22748, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.40078234672546387, "best_so_far": -0.0064347474835813046}
+{"call": 22749, "smiles": "O=C(c1cc(F)ccc1F)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.38601547479629517, "best_so_far": -0.0064347474835813046}
+{"call": 22750, "smiles": "O=C(c1cccc2ccccc12)N1CCC(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.36874380707740784, "best_so_far": -0.0064347474835813046}
+{"call": 22751, "smiles": "O=C(c1ccc(O)cc1F)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.5192866921424866, "best_so_far": -0.0064347474835813046}
+{"call": 22752, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1Cl", "score": -0.3674708902835846, "best_so_far": -0.0064347474835813046}
+{"call": 22753, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.3889913856983185, "best_so_far": -0.0064347474835813046}
+{"call": 22754, "smiles": "O=C(c1ccc(Cl)c(O)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.44831541180610657, "best_so_far": -0.0064347474835813046}
+{"call": 22755, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCC(c2ccc(F)c(Cl)c2)CC1", "score": -0.5427301526069641, "best_so_far": -0.0064347474835813046}
+{"call": 22756, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8551801443099976, "best_so_far": -0.0064347474835813046}
+{"call": 22757, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1Br", "score": -0.6337413787841797, "best_so_far": -0.0064347474835813046}
+{"call": 22758, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289085984230042, "best_so_far": -0.0064347474835813046}
+{"call": 22759, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6641327142715454, "best_so_far": -0.0064347474835813046}
+{"call": 22760, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5273330211639404, "best_so_far": -0.0064347474835813046}
+{"call": 22761, "smiles": "Cc1cc(C(=O)N2CCC([NH+]3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1F", "score": -0.7676320672035217, "best_so_far": -0.0064347474835813046}
+{"call": 22762, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.49194326996803284, "best_so_far": -0.0064347474835813046}
+{"call": 22763, "smiles": "Cc1ccc(C(=O)N2CCC([NH+]3C[C@@H](C)O[C@@H](C)C3)CC2)cc1C", "score": -0.8216965794563293, "best_so_far": -0.0064347474835813046}
+{"call": 22764, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.7765049934387207, "best_so_far": -0.0064347474835813046}
+{"call": 22765, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8187674880027771, "best_so_far": -0.0064347474835813046}
+{"call": 22766, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289112210273743, "best_so_far": -0.0064347474835813046}
+{"call": 22767, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8512661457061768, "best_so_far": -0.0064347474835813046}
+{"call": 22768, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc(N)c(C)c3)CC2)cc1C", "score": -0.620343029499054, "best_so_far": -0.0064347474835813046}
+{"call": 22769, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(C)c(C)c3)CC2)nc(C)n1", "score": -0.40186864137649536, "best_so_far": -0.0064347474835813046}
+{"call": 22770, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc(O)c(C)c3)CC2)cc1C", "score": -0.7076795101165771, "best_so_far": -0.0064347474835813046}
+{"call": 22771, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc(C)c(N)c3)CC2)cc1C", "score": -0.6221302151679993, "best_so_far": -0.0064347474835813046}
+{"call": 22772, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1F", "score": -0.8168482184410095, "best_so_far": -0.0064347474835813046}
+{"call": 22773, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.727936863899231, "best_so_far": -0.0064347474835813046}
+{"call": 22774, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(C)c3)CC2)cc1", "score": -0.8711069822311401, "best_so_far": -0.0064347474835813046}
+{"call": 22775, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.867081880569458, "best_so_far": -0.0064347474835813046}
+{"call": 22776, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382992267608643, "best_so_far": -0.0064347474835813046}
+{"call": 22777, "smiles": "C[C@@H](NC(=O)Cc1ccc(F)cc1)c1ccc(Br)cc1F", "score": -0.8525555729866028, "best_so_far": -0.0064347474835813046}
+{"call": 22778, "smiles": "COC1CC[NH+](CC(=O)NCC2CCCC2)CC1", "score": -1.6763862371444702, "best_so_far": -0.0064347474835813046}
+{"call": 22779, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0136278867721558, "best_so_far": -0.0064347474835813046}
+{"call": 22780, "smiles": "O=C(Nc1cccc(Br)n1)c1ccc(N2CCCC2=O)cc1", "score": -0.9351559281349182, "best_so_far": -0.0064347474835813046}
+{"call": 22781, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.24033784866333, "best_so_far": -0.0064347474835813046}
+{"call": 22782, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)nc1Cl", "score": -0.6883721947669983, "best_so_far": -0.0064347474835813046}
+{"call": 22783, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.2745658159255981, "best_so_far": -0.0064347474835813046}
+{"call": 22784, "smiles": "Cc1nc2c(s1)CN(C(=O)NC[C@H](O)c1ccccc1F)CC2", "score": -0.559872031211853, "best_so_far": -0.0064347474835813046}
+{"call": 22785, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611169755458832, "best_so_far": -0.0064347474835813046}
+{"call": 22786, "smiles": "CC1(C)CC[C@@H](C(=O)Nc2ccc(N3CCCC3)cc2)C1", "score": -1.5392863750457764, "best_so_far": -0.0064347474835813046}
+{"call": 22787, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.526089072227478, "best_so_far": -0.0064347474835813046}
+{"call": 22788, "smiles": "O=C1CN(c2ccc(NC(=O)c3ccccn3)cc2)CCN1", "score": -1.275016188621521, "best_so_far": -0.0064347474835813046}
+{"call": 22789, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9547624588012695, "best_so_far": -0.0064347474835813046}
+{"call": 22790, "smiles": "O=C(Nc1n[nH]c2c1CCCC2)c1ccc(-c2nccs2)cc1", "score": -0.7201651930809021, "best_so_far": -0.0064347474835813046}
+{"call": 22791, "smiles": "O=C(NC[C@@H]1CC2(CCCC2)CCO1)[C@@H]1CCC[C@H](F)C1", "score": -1.5158450603485107, "best_so_far": -0.0064347474835813046}
+{"call": 22792, "smiles": "Cc1ccc(-c2ccc(OCc3ccc(O)cc3)cc2)cc1", "score": -1.470353126525879, "best_so_far": -0.0064347474835813046}
+{"call": 22793, "smiles": "Clc1ccc(CC2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0716079473495483, "best_so_far": -0.0064347474835813046}
+{"call": 22794, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(Br)cc2)CC1", "score": -1.0551778078079224, "best_so_far": -0.0064347474835813046}
+{"call": 22795, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(C(C)(C)C)cc1", "score": -1.1226189136505127, "best_so_far": -0.0064347474835813046}
+{"call": 22796, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.1714766025543213, "best_so_far": -0.0064347474835813046}
+{"call": 22797, "smiles": "Fc1cccc(Cl)c1C[NH+]1CCC(Cc2ccccc2)CC1", "score": -1.181672215461731, "best_so_far": -0.0064347474835813046}
+{"call": 22798, "smiles": "Cc1ccc(-c2nnc(NCc3ccc(O)cc3C)s2)cc1", "score": -0.8187792897224426, "best_so_far": -0.0064347474835813046}
+{"call": 22799, "smiles": "Cc1ncsc1NC(=O)[C@H]1CCN(c2ccc(Cl)cc2)C1=O", "score": -0.6181533932685852, "best_so_far": -0.0064347474835813046}
+{"call": 22800, "smiles": "O=C(N[C@@H]1CC12CCOCC2)c1ccccc1-c1ccccc1", "score": -1.5087863206863403, "best_so_far": -0.0064347474835813046}
+{"call": 22801, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1", "score": -1.3299309015274048, "best_so_far": -0.0064347474835813046}
+{"call": 22802, "smiles": "Oc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1794099807739258, "best_so_far": -0.0064347474835813046}
+{"call": 22803, "smiles": "O=C(N1CCN(c2cc(F)ccc2F)CC1)N1CCc2ccccc2C1", "score": -0.471820205450058, "best_so_far": -0.0064347474835813046}
+{"call": 22804, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.1702983379364014, "best_so_far": -0.0064347474835813046}
+{"call": 22805, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -1.0647525787353516, "best_so_far": -0.0064347474835813046}
+{"call": 22806, "smiles": "Cc1ccc([C@@H]2CCCCN2C(=O)N[C@H]2CCCC[C@@H]2O)cc1", "score": -1.0991549491882324, "best_so_far": -0.0064347474835813046}
+{"call": 22807, "smiles": "Cc1ccc([C@@H]2OCC[C@H]2NC(=O)c2cc(C)[nH]n2)cc1", "score": -1.1878225803375244, "best_so_far": -0.0064347474835813046}
+{"call": 22808, "smiles": "Nc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.1465544700622559, "best_so_far": -0.0064347474835813046}
+{"call": 22809, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5093057155609131, "best_so_far": -0.0064347474835813046}
+{"call": 22810, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.5943235754966736, "best_so_far": -0.0064347474835813046}
+{"call": 22811, "smiles": "O=C(N1CCN(Cc2ccc(F)cc2)CC1)C1(O)CCC1", "score": -1.4516760110855103, "best_so_far": -0.0064347474835813046}
+{"call": 22812, "smiles": "O=C(NC1CCOCC1)N1CCC[C@@H](c2ccc(F)cc2F)C1", "score": -0.998996376991272, "best_so_far": -0.0064347474835813046}
+{"call": 22813, "smiles": "Cc1cccc(NC(=O)N2CCN(c3ccc(F)cn3)CC2)c1", "score": -1.001700520515442, "best_so_far": -0.0064347474835813046}
+{"call": 22814, "smiles": "O=C(NC1CCCCC1)N1CCO[C@H](c2ccc(Cl)cc2F)C1", "score": -1.0027034282684326, "best_so_far": -0.0064347474835813046}
+{"call": 22815, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -0.915797233581543, "best_so_far": -0.0064347474835813046}
+{"call": 22816, "smiles": "O=C(Nc1ccc2nc(-c3ccccc3)sc2c1)c1cccs1", "score": -0.9077915549278259, "best_so_far": -0.0064347474835813046}
+{"call": 22817, "smiles": "CC(=O)c1ccccc1NC(=O)c1ccc(F)c(N)c1", "score": -1.0622096061706543, "best_so_far": -0.0064347474835813046}
+{"call": 22818, "smiles": "Nc1cc(Cl)ccc1C(=O)Nc1ccccc1N1CCCCC1", "score": -0.8631054759025574, "best_so_far": -0.0064347474835813046}
+{"call": 22819, "smiles": "NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCCO2", "score": -1.2597191333770752, "best_so_far": -0.0064347474835813046}
+{"call": 22820, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1cccc(O)c1", "score": -1.4220178127288818, "best_so_far": -0.0064347474835813046}
+{"call": 22821, "smiles": "O=C([C@H]1CCCC[C@@H]1O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.162384271621704, "best_so_far": -0.0064347474835813046}
+{"call": 22822, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0392764806747437, "best_so_far": -0.0064347474835813046}
+{"call": 22823, "smiles": "Cc1ccc(-c2ccc(C(=O)Nc3ccccc3O)cc2)cc1", "score": -1.180908203125, "best_so_far": -0.0064347474835813046}
+{"call": 22824, "smiles": "Cc1cccc(C(=O)N[C@H]2CCCCC[C@@H]2c2ccccc2)n1", "score": -1.251074194908142, "best_so_far": -0.0064347474835813046}
+{"call": 22825, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.4166538715362549, "best_so_far": -0.0064347474835813046}
+{"call": 22826, "smiles": "O=C(Cc1ccccc1)N[C@H]1CCN(c2ccccc2)C1=O", "score": -1.485729455947876, "best_so_far": -0.0064347474835813046}
+{"call": 22827, "smiles": "Cc1cccc(C(=O)N2CCC[NH+](Cc3ccccc3)CC2)n1", "score": -1.2844500541687012, "best_so_far": -0.0064347474835813046}
+{"call": 22828, "smiles": "CC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1", "score": -1.1415023803710938, "best_so_far": -0.0064347474835813046}
+{"call": 22829, "smiles": "CCOc1ccc(NC(=O)c2ccc(Cl)s2)cc1", "score": -1.3902777433395386, "best_so_far": -0.0064347474835813046}
+{"call": 22830, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Br)cc2)CC1", "score": -0.9756690263748169, "best_so_far": -0.0064347474835813046}
+{"call": 22831, "smiles": "O=C1C[C@@H](C(=O)Nc2ccc(N3CCCCC3)cc2)CCN1", "score": -1.2955325841903687, "best_so_far": -0.0064347474835813046}
+{"call": 22832, "smiles": "C[NH+]1CCC(CNC(=O)c2cc3ccc(F)cc3o2)CC1", "score": -1.0626578330993652, "best_so_far": -0.0064347474835813046}
+{"call": 22833, "smiles": "CCC(CC)C(=O)NCc1noc(-c2ccc(F)cc2)n1", "score": -1.005959391593933, "best_so_far": -0.0064347474835813046}
+{"call": 22834, "smiles": "C[C@@H](C(=O)NC[C@H]1C[C@H]1C1CCCC1)c1ccc(Br)cc1", "score": -1.0642848014831543, "best_so_far": -0.0064347474835813046}
+{"call": 22835, "smiles": "Cc1ccc(F)cc1NCc1nnnn1-c1ccc(Cl)cc1", "score": -0.6024210453033447, "best_so_far": -0.0064347474835813046}
+{"call": 22836, "smiles": "O=C(Nc1ccccc1)C(=O)N1CCC[C@H]1c1ccccc1", "score": -1.4924396276474, "best_so_far": -0.0064347474835813046}
+{"call": 22837, "smiles": "C[C@@H](NC(=O)CN1CC[NH+](C)CC1)c1ccc(Cl)cc1Cl", "score": -0.8122684955596924, "best_so_far": -0.0064347474835813046}
+{"call": 22838, "smiles": "C[C@H](NC(=O)Cc1ccc(F)cc1F)c1cccc(Br)c1", "score": -0.8469117879867554, "best_so_far": -0.0064347474835813046}
+{"call": 22839, "smiles": "CC1CC[NH+](CC(=O)NCCc2ccc(F)cc2F)CC1", "score": -1.0783003568649292, "best_so_far": -0.0064347474835813046}
+{"call": 22840, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5045878887176514, "best_so_far": -0.0064347474835813046}
+{"call": 22841, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3705484867095947, "best_so_far": -0.0064347474835813046}
+{"call": 22842, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.5929351449012756, "best_so_far": -0.0064347474835813046}
+{"call": 22843, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.7218089699745178, "best_so_far": -0.0064347474835813046}
+{"call": 22844, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2cc(F)cc(F)c2)CC1", "score": -0.7386114597320557, "best_so_far": -0.0064347474835813046}
+{"call": 22845, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339358925819397, "best_so_far": -0.0064347474835813046}
+{"call": 22846, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.7999722957611084, "best_so_far": -0.0064347474835813046}
+{"call": 22847, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.7937202453613281, "best_so_far": -0.0064347474835813046}
+{"call": 22848, "smiles": "Cc1ccc(CNCC(O)c2ccc3c(c2)CCCC3)cc1", "score": -1.2347592115402222, "best_so_far": -0.0064347474835813046}
+{"call": 22849, "smiles": "Cc1cc(Br)ccc1NCc1coc(-c2ccc(Br)cc2)n1", "score": -0.7712379693984985, "best_so_far": -0.0064347474835813046}
+{"call": 22850, "smiles": "CC1(C)CCC1NCc1nc(-c2ccc(F)cc2)no1", "score": -1.0929161310195923, "best_so_far": -0.0064347474835813046}
+{"call": 22851, "smiles": "Cc1ccc(NCc2coc(-c3ccc(F)cc3)n2)c(C)c1", "score": -1.0124822854995728, "best_so_far": -0.0064347474835813046}
+{"call": 22852, "smiles": "C[C@H](NC(=O)CN1CC[NH+](C)CC1)c1ccc(F)cc1F", "score": -0.9918153285980225, "best_so_far": -0.0064347474835813046}
+{"call": 22853, "smiles": "O=C(Cc1cc(Br)ccc1F)NCc1ccc(O)cc1F", "score": -0.838517963886261, "best_so_far": -0.0064347474835813046}
+{"call": 22854, "smiles": "Cc1cc(N2CCOCC2)ccc1NC(=O)Cc1ccccc1", "score": -1.4382110834121704, "best_so_far": -0.0064347474835813046}
+{"call": 22855, "smiles": "Cc1ccc(Br)cc1[C@H](C)NC(=O)CN1CC[NH+](C)CC1", "score": -1.0569233894348145, "best_so_far": -0.0064347474835813046}
+{"call": 22856, "smiles": "Cc1ccc(Br)c(CC(=O)NCc2cccc(F)c2F)c1", "score": -0.7656722664833069, "best_so_far": -0.0064347474835813046}
+{"call": 22857, "smiles": "O=C(Cc1ccccc1)N[C@H]1CCN(c2ccccc2)C1=O", "score": -1.482574701309204, "best_so_far": -0.0064347474835813046}
+{"call": 22858, "smiles": "O=C(Cc1cccc(F)c1F)NCc1cc(Br)ccc1Br", "score": -0.732475221157074, "best_so_far": -0.0064347474835813046}
+{"call": 22859, "smiles": "Cc1cc(-c2ccccc2)ccc1NC(=O)Cc1ccccc1", "score": -1.403292179107666, "best_so_far": -0.0064347474835813046}
+{"call": 22860, "smiles": "O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)cc1F", "score": -0.9278086423873901, "best_so_far": -0.0064347474835813046}
+{"call": 22861, "smiles": "O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)cc1Cl", "score": -0.8545868992805481, "best_so_far": -0.0064347474835813046}
+{"call": 22862, "smiles": "Cc1ccc(NC(=O)c2ccccc2N2CCOCC2)c(F)c1", "score": -1.0614081621170044, "best_so_far": -0.0064347474835813046}
+{"call": 22863, "smiles": "O=C(Nc1cc(Cl)ccc1F)c1ccccc1N1CCOCC1", "score": -0.920068621635437, "best_so_far": -0.0064347474835813046}
+{"call": 22864, "smiles": "O=C(Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1cccs1", "score": -0.9864376187324524, "best_so_far": -0.0064347474835813046}
+{"call": 22865, "smiles": "O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1cccs1", "score": -1.0846587419509888, "best_so_far": -0.0064347474835813046}
+{"call": 22866, "smiles": "O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc[nH]1", "score": -1.1462785005569458, "best_so_far": -0.0064347474835813046}
+{"call": 22867, "smiles": "Cc1nc2ccc(C(=O)NCc3ccccc3CCO)cc2[nH]1", "score": -0.9458465576171875, "best_so_far": -0.0064347474835813046}
+{"call": 22868, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCN(c2ccccc2)CC1", "score": -1.0948618650436401, "best_so_far": -0.0064347474835813046}
+{"call": 22869, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC([NH+]2CCOCC2)CC1", "score": -0.9681944847106934, "best_so_far": -0.0064347474835813046}
+{"call": 22870, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.0352152585983276, "best_so_far": -0.0064347474835813046}
+{"call": 22871, "smiles": "Cc1cc(F)ccc1C[NH+]1CCN(C(=O)C2CCOCC2)CC1", "score": -1.0737111568450928, "best_so_far": -0.0064347474835813046}
+{"call": 22872, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3751046657562256, "best_so_far": -0.0064347474835813046}
+{"call": 22873, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4662800431251526, "best_so_far": -0.0064347474835813046}
+{"call": 22874, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940669298171997, "best_so_far": -0.0064347474835813046}
+{"call": 22875, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940642476081848, "best_so_far": -0.0064347474835813046}
+{"call": 22876, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3750889301300049, "best_so_far": -0.0064347474835813046}
+{"call": 22877, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4591740667819977, "best_so_far": -0.0064347474835813046}
+{"call": 22878, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3918677568435669, "best_so_far": -0.0064347474835813046}
+{"call": 22879, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5607873201370239, "best_so_far": -0.0064347474835813046}
+{"call": 22880, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8295362591743469, "best_so_far": -0.0064347474835813046}
+{"call": 22881, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8625820279121399, "best_so_far": -0.0064347474835813046}
+{"call": 22882, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9210259914398193, "best_so_far": -0.0064347474835813046}
+{"call": 22883, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9108015298843384, "best_so_far": -0.0064347474835813046}
+{"call": 22884, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ncc2c1", "score": -0.6449472308158875, "best_so_far": -0.0064347474835813046}
+{"call": 22885, "smiles": "O=C(c1ccc2ccc(O)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6271865963935852, "best_so_far": -0.0064347474835813046}
+{"call": 22886, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6505022048950195, "best_so_far": -0.0064347474835813046}
+{"call": 22887, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6528449654579163, "best_so_far": -0.0064347474835813046}
+{"call": 22888, "smiles": "O=C(Cc1cccc(Br)c1F)NCc1ccc(O)cc1Cl", "score": -0.7699379920959473, "best_so_far": -0.0064347474835813046}
+{"call": 22889, "smiles": "O=C(Cc1cccc(F)c1F)NCc1ccc(Cl)cc1Cl", "score": -0.7453901767730713, "best_so_far": -0.0064347474835813046}
+{"call": 22890, "smiles": "O=C(Cc1cccc(F)c1Cl)NCc1ccc(F)cc1F", "score": -0.7054822444915771, "best_so_far": -0.0064347474835813046}
+{"call": 22891, "smiles": "Cc1cc(Br)ccc1CNC(=O)Cc1cccc(F)c1F", "score": -0.7749121785163879, "best_so_far": -0.0064347474835813046}
+{"call": 22892, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2cc(F)cc(Br)c2)CC1", "score": -0.7654773592948914, "best_so_far": -0.0064347474835813046}
+{"call": 22893, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8588537573814392, "best_so_far": -0.0064347474835813046}
+{"call": 22894, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.737630307674408, "best_so_far": -0.0064347474835813046}
+{"call": 22895, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6651913523674011, "best_so_far": -0.0064347474835813046}
+{"call": 22896, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8235310316085815, "best_so_far": -0.0064347474835813046}
+{"call": 22897, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339593172073364, "best_so_far": -0.0064347474835813046}
+{"call": 22898, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339528203010559, "best_so_far": -0.0064347474835813046}
+{"call": 22899, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352363467216492, "best_so_far": -0.0064347474835813046}
+{"call": 22900, "smiles": "Cc1ccc(Br)cc1CC(=O)NCc1cccc(O)c1F", "score": -0.8960360288619995, "best_so_far": -0.0064347474835813046}
+{"call": 22901, "smiles": "Cc1c(Cl)cccc1CNC(=O)Cc1ccc(Br)cc1Cl", "score": -0.6085605621337891, "best_so_far": -0.0064347474835813046}
+{"call": 22902, "smiles": "Cc1ccc(F)cc1CC(=O)NCc1cccc(Br)c1F", "score": -0.7648351788520813, "best_so_far": -0.0064347474835813046}
+{"call": 22903, "smiles": "O=C(Cc1ccc(Cl)cc1Cl)NCc1cccc(F)c1Cl", "score": -0.5785235166549683, "best_so_far": -0.0064347474835813046}
+{"call": 22904, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3744795322418213, "best_so_far": -0.0064347474835813046}
+{"call": 22905, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3667529225349426, "best_so_far": -0.0064347474835813046}
+{"call": 22906, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.37966278195381165, "best_so_far": -0.0064347474835813046}
+{"call": 22907, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.37508028745651245, "best_so_far": -0.0064347474835813046}
+{"call": 22908, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3750896751880646, "best_so_far": -0.0064347474835813046}
+{"call": 22909, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3750801086425781, "best_so_far": -0.0064347474835813046}
+{"call": 22910, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.37508800625801086, "best_so_far": -0.0064347474835813046}
+{"call": 22911, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3744676113128662, "best_so_far": -0.0064347474835813046}
+{"call": 22912, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3914003074169159, "best_so_far": -0.0064347474835813046}
+{"call": 22913, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3920148015022278, "best_so_far": -0.0064347474835813046}
+{"call": 22914, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940652012825012, "best_so_far": -0.0064347474835813046}
+{"call": 22915, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940723240375519, "best_so_far": -0.0064347474835813046}
+{"call": 22916, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39405131340026855, "best_so_far": -0.0064347474835813046}
+{"call": 22917, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940739929676056, "best_so_far": -0.0064347474835813046}
+{"call": 22918, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3883556127548218, "best_so_far": -0.0064347474835813046}
+{"call": 22919, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39405229687690735, "best_so_far": -0.0064347474835813046}
+{"call": 22920, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39405152201652527, "best_so_far": -0.0064347474835813046}
+{"call": 22921, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940508961677551, "best_so_far": -0.0064347474835813046}
+{"call": 22922, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39771243929862976, "best_so_far": -0.0064347474835813046}
+{"call": 22923, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3635258376598358, "best_so_far": -0.0064347474835813046}
+{"call": 22924, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4531446099281311, "best_so_far": -0.0064347474835813046}
+{"call": 22925, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4283227026462555, "best_so_far": -0.0064347474835813046}
+{"call": 22926, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4466942250728607, "best_so_far": -0.0064347474835813046}
+{"call": 22927, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4519815742969513, "best_so_far": -0.0064347474835813046}
+{"call": 22928, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46083274483680725, "best_so_far": -0.0064347474835813046}
+{"call": 22929, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846691727638245, "best_so_far": -0.0064347474835813046}
+{"call": 22930, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608549177646637, "best_so_far": -0.0064347474835813046}
+{"call": 22931, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084854006767273, "best_so_far": -0.0064347474835813046}
+{"call": 22932, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5541031360626221, "best_so_far": -0.0064347474835813046}
+{"call": 22933, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.554739236831665, "best_so_far": -0.0064347474835813046}
+{"call": 22934, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6470448970794678, "best_so_far": -0.0064347474835813046}
+{"call": 22935, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5541720390319824, "best_so_far": -0.0064347474835813046}
+{"call": 22936, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.1290254592895508, "best_so_far": -0.0064347474835813046}
+{"call": 22937, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.9300583004951477, "best_so_far": -0.0064347474835813046}
+{"call": 22938, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.4736193418502808, "best_so_far": -0.0064347474835813046}
+{"call": 22939, "smiles": "C[C@@](O)(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.2164634466171265, "best_so_far": -0.0064347474835813046}
+{"call": 22940, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1cc2ccccc2[nH]1", "score": -1.2531569004058838, "best_so_far": -0.0064347474835813046}
+{"call": 22941, "smiles": "Nc1ccc(COc2ccc(-c3ccc(O)cc3)cc2)cc1", "score": -1.4113318920135498, "best_so_far": -0.0064347474835813046}
+{"call": 22942, "smiles": "Nc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0346442461013794, "best_so_far": -0.0064347474835813046}
+{"call": 22943, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCOc4ccccc43)CC2)cc1", "score": -0.937945544719696, "best_so_far": -0.0064347474835813046}
+{"call": 22944, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2cc[nH]c2c1", "score": -1.2847670316696167, "best_so_far": -0.0064347474835813046}
+{"call": 22945, "smiles": "O=C(CCc1ccccc1)NC[C@H]1CCS(=O)(=O)C1", "score": -1.6611248254776, "best_so_far": -0.0064347474835813046}
+{"call": 22946, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(N2CCCC2=O)CC1", "score": -1.061576008796692, "best_so_far": -0.0064347474835813046}
+{"call": 22947, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9527769088745117, "best_so_far": -0.0064347474835813046}
+{"call": 22948, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0560870170593262, "best_so_far": -0.0064347474835813046}
+{"call": 22949, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.9655864238739014, "best_so_far": -0.0064347474835813046}
+{"call": 22950, "smiles": "O=C(Cc1ccc(O)cc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.485345721244812, "best_so_far": -0.0064347474835813046}
+{"call": 22951, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.236024022102356, "best_so_far": -0.0064347474835813046}
+{"call": 22952, "smiles": "Clc1ccc(C[NH+]2CCO[C@H](C3=CCN(c4ccccc4)CC3)C2)cc1", "score": -1.0940470695495605, "best_so_far": -0.0064347474835813046}
+{"call": 22953, "smiles": "Cc1nc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)cs1", "score": -1.040446162223816, "best_so_far": -0.0064347474835813046}
+{"call": 22954, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.212499976158142, "best_so_far": -0.0064347474835813046}
+{"call": 22955, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1139599084854126, "best_so_far": -0.0064347474835813046}
+{"call": 22956, "smiles": "Cc1ccccc1-c1ccc(NC(=O)c2ccc(O)cc2)cc1", "score": -1.1860114336013794, "best_so_far": -0.0064347474835813046}
+{"call": 22957, "smiles": "CN(C(=O)c1ccccc1C(F)(F)F)c1ccc(O)cc1", "score": -1.1023964881896973, "best_so_far": -0.0064347474835813046}
+{"call": 22958, "smiles": "Fc1ccc(CNc2ccc(F)cc2-c2ccccc2)cc1", "score": -1.1636148691177368, "best_so_far": -0.0064347474835813046}
+{"call": 22959, "smiles": "Cc1nc(N2CCCC(NC(=O)N3CCC(C)C3)C2)n[nH]1", "score": -0.8539636731147766, "best_so_far": -0.0064347474835813046}
+{"call": 22960, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7046865224838257, "best_so_far": -0.0064347474835813046}
+{"call": 22961, "smiles": "CC(=O)c1ccc(CN)cc1", "score": -1.8782612085342407, "best_so_far": -0.0064347474835813046}
+{"call": 22962, "smiles": "CN1CCCc2ccc(C(=O)NCC3CCCCC3)cc21", "score": -1.1098958253860474, "best_so_far": -0.0064347474835813046}
+{"call": 22963, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(Br)ccc2F)CC1", "score": -0.5652800798416138, "best_so_far": -0.0064347474835813046}
+{"call": 22964, "smiles": "O=C1Cc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2N1", "score": -0.6565651893615723, "best_so_far": -0.0064347474835813046}
+{"call": 22965, "smiles": "C[C@H](NC(=O)c1ccc(Br)cc1)[C@@H](O)c1ccc(Br)cc1", "score": -0.9557029008865356, "best_so_far": -0.0064347474835813046}
+{"call": 22966, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.2588108777999878, "best_so_far": -0.0064347474835813046}
+{"call": 22967, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1coc2ccccc12", "score": -1.0527652502059937, "best_so_far": -0.0064347474835813046}
+{"call": 22968, "smiles": "COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1O", "score": -1.158778429031372, "best_so_far": -0.0064347474835813046}
+{"call": 22969, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1", "score": -0.8014147281646729, "best_so_far": -0.0064347474835813046}
+{"call": 22970, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.2731664776802063, "best_so_far": -0.0064347474835813046}
+{"call": 22971, "smiles": "CC(C)(O)CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.9006102085113525, "best_so_far": -0.0064347474835813046}
+{"call": 22972, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(C)nc2c1", "score": -0.5351313352584839, "best_so_far": -0.0064347474835813046}
+{"call": 22973, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5795285105705261, "best_so_far": -0.0064347474835813046}
+{"call": 22974, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1", "score": -1.113726258277893, "best_so_far": -0.0064347474835813046}
+{"call": 22975, "smiles": "NS(=O)(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1", "score": -1.1073391437530518, "best_so_far": -0.0064347474835813046}
+{"call": 22976, "smiles": "COC1CCN(C(=O)NCc2ccc(Cl)cc2)C1", "score": -1.570212721824646, "best_so_far": -0.0064347474835813046}
+{"call": 22977, "smiles": "CCNC(=O)c1ccc(CS(=O)(=O)C2CCOCC2)cc1", "score": -1.5870461463928223, "best_so_far": -0.0064347474835813046}
+{"call": 22978, "smiles": "Cc1ccc(NC(=O)N2CCC(N3CCC(C)CC3)C2)s1", "score": -1.0228041410446167, "best_so_far": -0.0064347474835813046}
+{"call": 22979, "smiles": "O=C(NC1CCCN(CC(F)(F)F)C1)c1ccc(F)cc1", "score": -1.134757399559021, "best_so_far": -0.0064347474835813046}
+{"call": 22980, "smiles": "NC(=O)C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1", "score": -1.4161746501922607, "best_so_far": -0.0064347474835813046}
+{"call": 22981, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(C)cc3)CC2)cc1", "score": -1.4825553894042969, "best_so_far": -0.0064347474835813046}
+{"call": 22982, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2068123817443848, "best_so_far": -0.0064347474835813046}
+{"call": 22983, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3396037817001343, "best_so_far": -0.0064347474835813046}
+{"call": 22984, "smiles": "Nc1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1", "score": -1.2330149412155151, "best_so_far": -0.0064347474835813046}
+{"call": 22985, "smiles": "Cc1ccc(COc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.4107826948165894, "best_so_far": -0.0064347474835813046}
+{"call": 22986, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.415511965751648, "best_so_far": -0.0064347474835813046}
+{"call": 22987, "smiles": "C[NH+]1CCC([NH2+]C2CC[NH+](Cc3ccc(F)cc3)CC2)CC1", "score": -1.3960193395614624, "best_so_far": -0.0064347474835813046}
+{"call": 22988, "smiles": "O=C(N[C@H]1CC12CCCC2)N1CC[NH+](CC(F)(F)F)CC1", "score": -1.1788996458053589, "best_so_far": -0.0064347474835813046}
+{"call": 22989, "smiles": "Nc1ccc(N2CCC[C@H](C(=O)Nc3ccccc3F)C2)cc1", "score": -0.9808348417282104, "best_so_far": -0.0064347474835813046}
+{"call": 22990, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.5361517667770386, "best_so_far": -0.0064347474835813046}
+{"call": 22991, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874275326728821, "best_so_far": -0.0064347474835813046}
+{"call": 22992, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCCC[C@@H]1c1ccccc1", "score": -0.9280179142951965, "best_so_far": -0.0064347474835813046}
+{"call": 22993, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCCC[C@H]1c1ccccc1", "score": -0.884327232837677, "best_so_far": -0.0064347474835813046}
+{"call": 22994, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C[C@H]2C)cc1", "score": -1.1031008958816528, "best_so_far": -0.0064347474835813046}
+{"call": 22995, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Br)cc2)C1)c1ccccc1O", "score": -1.2070931196212769, "best_so_far": -0.0064347474835813046}
+{"call": 22996, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8607589602470398, "best_so_far": -0.0064347474835813046}
+{"call": 22997, "smiles": "Cc1cc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1679489612579346, "best_so_far": -0.0064347474835813046}
+{"call": 22998, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cc(F)ccc1F", "score": -0.959286093711853, "best_so_far": -0.0064347474835813046}
+{"call": 22999, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1N", "score": -0.6490666270256042, "best_so_far": -0.0064347474835813046}
+{"call": 23000, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.556225061416626, "best_so_far": -0.0064347474835813046}
+{"call": 23001, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.313048779964447, "best_so_far": -0.0064347474835813046}
+{"call": 23002, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.43357139825820923, "best_so_far": -0.0064347474835813046}
+{"call": 23003, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4488333761692047, "best_so_far": -0.0064347474835813046}
+{"call": 23004, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ncccc12", "score": -0.46831244230270386, "best_so_far": -0.0064347474835813046}
+{"call": 23005, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(c2cccc([N+](=O)[O-])c2)CC1", "score": -0.6608445048332214, "best_so_far": -0.0064347474835813046}
+{"call": 23006, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5361869931221008, "best_so_far": -0.0064347474835813046}
+{"call": 23007, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.673749327659607, "best_so_far": -0.0064347474835813046}
+{"call": 23008, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)c(C)c1", "score": -0.7220212817192078, "best_so_far": -0.0064347474835813046}
+{"call": 23009, "smiles": "Cc1cc(F)c(F)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4317322373390198, "best_so_far": -0.0064347474835813046}
+{"call": 23010, "smiles": "NS(=O)(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1", "score": -1.068389892578125, "best_so_far": -0.0064347474835813046}
+{"call": 23011, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.5879524350166321, "best_so_far": -0.0064347474835813046}
+{"call": 23012, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.6590587496757507, "best_so_far": -0.0064347474835813046}
+{"call": 23013, "smiles": "O=C(c1cc(F)ccc1F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "score": -0.673276424407959, "best_so_far": -0.0064347474835813046}
+{"call": 23014, "smiles": "Nc1ccc(F)cc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1", "score": -0.11872777342796326, "best_so_far": -0.0064347474835813046}
+{"call": 23015, "smiles": "C[C@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8806237578392029, "best_so_far": -0.0064347474835813046}
+{"call": 23016, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9438753128051758, "best_so_far": -0.0064347474835813046}
+{"call": 23017, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9276725649833679, "best_so_far": -0.0064347474835813046}
+{"call": 23018, "smiles": "Cc1c(C(=O)N[C@@H]2CCC[NH2+][C@H]2C)cnn1-c1ccc(Cl)cc1", "score": -0.569209098815918, "best_so_far": -0.0064347474835813046}
+{"call": 23019, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccccc1Cl", "score": -1.032397747039795, "best_so_far": -0.0064347474835813046}
+{"call": 23020, "smiles": "O=C(N[C@@H]1CCCO[C@@H]1c1ccccc1)c1ccc(Br)cc1O", "score": -1.0489147901535034, "best_so_far": -0.0064347474835813046}
+{"call": 23021, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCOC[C@H]1c1ccccc1", "score": -1.1804152727127075, "best_so_far": -0.0064347474835813046}
+{"call": 23022, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1O", "score": -1.0101861953735352, "best_so_far": -0.0064347474835813046}
+{"call": 23023, "smiles": "CCCCC(=O)N1CCN(C(=O)c2cn(C)c3cc(F)ccc23)CC1", "score": -0.643969714641571, "best_so_far": -0.0064347474835813046}
+{"call": 23024, "smiles": "CCCCC(=O)N1CCN(C(=O)c2c(C)[nH]c3ccc(F)cc23)CC1", "score": -0.5840992331504822, "best_so_far": -0.0064347474835813046}
+{"call": 23025, "smiles": "CCCCC(=O)N1CCN(C(=O)c2c(C)[nH]c3cc(F)ccc23)CC1", "score": -0.4359991252422333, "best_so_far": -0.0064347474835813046}
+{"call": 23026, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H]([NH3+])C(C)C)CC2)cc1C", "score": -0.7271184921264648, "best_so_far": -0.0064347474835813046}
+{"call": 23027, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@H]1c1ccccc1", "score": -0.9536996483802795, "best_so_far": -0.0064347474835813046}
+{"call": 23028, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1cc2ccccc2[nH]1", "score": -1.1217659711837769, "best_so_far": -0.0064347474835813046}
+{"call": 23029, "smiles": "O=C(N[C@H]1CCC[C@@H]1c1ccccc1)c1cn2ccccc2[nH+]1", "score": -1.173340082168579, "best_so_far": -0.0064347474835813046}
+{"call": 23030, "smiles": "O=C(Nc1ccc(F)cc1F)[C@H]1CCCC[C@@H]1c1ccccc1", "score": -0.9015721678733826, "best_so_far": -0.0064347474835813046}
+{"call": 23031, "smiles": "Cc1ccc2nc(N3CCN(C(=O)c4cc(F)ccc4F)CC3)sc2c1", "score": -0.2623610496520996, "best_so_far": -0.0064347474835813046}
+{"call": 23032, "smiles": "O=C(c1cc(O)ccc1F)N1CCN(c2nc3ccc(F)cc3s2)CC1", "score": -0.22834309935569763, "best_so_far": -0.0064347474835813046}
+{"call": 23033, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)c1", "score": -0.32238805294036865, "best_so_far": -0.0064347474835813046}
+{"call": 23034, "smiles": "Cc1ccc2nc(N3CCN(C(=O)c4cc(Cl)ccc4F)CC3)oc2c1", "score": -0.3911689817905426, "best_so_far": -0.0064347474835813046}
+{"call": 23035, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5232264399528503, "best_so_far": -0.0064347474835813046}
+{"call": 23036, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1O", "score": -0.5626019239425659, "best_so_far": -0.0064347474835813046}
+{"call": 23037, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39864885807037354, "best_so_far": -0.0064347474835813046}
+{"call": 23038, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3784470558166504, "best_so_far": -0.0064347474835813046}
+{"call": 23039, "smiles": "Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1", "score": -0.6100848913192749, "best_so_far": -0.0064347474835813046}
+{"call": 23040, "smiles": "O=C(c1c(F)cc(Cl)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.27735763788223267, "best_so_far": -0.0064347474835813046}
+{"call": 23041, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)cc1F", "score": -0.5238445997238159, "best_so_far": -0.0064347474835813046}
+{"call": 23042, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.28056788444519043, "best_so_far": -0.0064347474835813046}
+{"call": 23043, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Br", "score": -0.4336720108985901, "best_so_far": -0.0064347474835813046}
+{"call": 23044, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3559666574001312, "best_so_far": -0.0064347474835813046}
+{"call": 23045, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.43358391523361206, "best_so_far": -0.0064347474835813046}
+{"call": 23046, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.29093772172927856, "best_so_far": -0.0064347474835813046}
+{"call": 23047, "smiles": "CCCCC(=O)N1CCN(C(=O)c2cn(C)c3cc(C)ccc23)CC1", "score": -0.6434657573699951, "best_so_far": -0.0064347474835813046}
+{"call": 23048, "smiles": "CCCCC(=O)N1CCN(C(=O)c2cn(C)c3cc(F)ccc23)CC1", "score": -0.6352534294128418, "best_so_far": -0.0064347474835813046}
+{"call": 23049, "smiles": "CCCCC(=O)N1CCN(C(=O)c2cn(C)c3cc(F)ccc23)CC1", "score": -0.6454404592514038, "best_so_far": -0.0064347474835813046}
+{"call": 23050, "smiles": "CCCCC(=O)N1CCN(C(=O)c2cn(C)c3cc(Cl)ccc23)CC1", "score": -0.574678361415863, "best_so_far": -0.0064347474835813046}
+{"call": 23051, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5925261378288269, "best_so_far": -0.0064347474835813046}
+{"call": 23052, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5334668159484863, "best_so_far": -0.0064347474835813046}
+{"call": 23053, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.55708909034729, "best_so_far": -0.0064347474835813046}
+{"call": 23054, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(O)ccc4c3)CC2)cc1", "score": -0.657656192779541, "best_so_far": -0.0064347474835813046}
+{"call": 23055, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(N)c3)CC2)c2nccnc12", "score": -0.4861801266670227, "best_so_far": -0.0064347474835813046}
+{"call": 23056, "smiles": "O=C(c1ccc(F)c2ncccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.4016721844673157, "best_so_far": -0.0064347474835813046}
+{"call": 23057, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2cccc(O)c2)CC1", "score": -0.5261013507843018, "best_so_far": -0.0064347474835813046}
+{"call": 23058, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc(C)c4cccnc34)CC2)c1", "score": -0.6378559470176697, "best_so_far": -0.0064347474835813046}
+{"call": 23059, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3978572487831116, "best_so_far": -0.0064347474835813046}
+{"call": 23060, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6998026371002197, "best_so_far": -0.0064347474835813046}
+{"call": 23061, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1", "score": -0.5822258591651917, "best_so_far": -0.0064347474835813046}
+{"call": 23062, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.38905635476112366, "best_so_far": -0.0064347474835813046}
+{"call": 23063, "smiles": "O=C(c1cc(O)ccc1F)N1CCN(c2nc3ccc(F)cc3s2)CC1", "score": -0.2063898742198944, "best_so_far": -0.0064347474835813046}
+{"call": 23064, "smiles": "O=C(c1cc(O)ccc1F)N1CCN(c2nc3ccc(F)cc3s2)CC1", "score": -0.23180396854877472, "best_so_far": -0.0064347474835813046}
+{"call": 23065, "smiles": "O=C(c1cc(O)ccc1F)N1CCN(c2nc3ccc(F)cc3s2)CC1", "score": -0.228356271982193, "best_so_far": -0.0064347474835813046}
+{"call": 23066, "smiles": "O=C(c1cc(O)ccc1F)N1CCN(c2nc3ccc(F)cc3s2)CC1", "score": -0.21969430148601532, "best_so_far": -0.0064347474835813046}
+{"call": 23067, "smiles": "Cc1ccc2nc(N3CCN(C(=O)c4cc(F)ccc4F)CC3)sc2c1", "score": -0.26075294613838196, "best_so_far": -0.0064347474835813046}
+{"call": 23068, "smiles": "Cc1ccc2nc(N3CCN(C(=O)c4cc(F)ccc4F)CC3)sc2c1", "score": -0.2741720676422119, "best_so_far": -0.0064347474835813046}
+{"call": 23069, "smiles": "Cc1ccc2nc(N3CCN(C(=O)c4cc(F)ccc4F)CC3)sc2c1", "score": -0.17947722971439362, "best_so_far": -0.0064347474835813046}
+{"call": 23070, "smiles": "Cc1ccc2nc(N3CCN(C(=O)c4cc(F)ccc4F)CC3)sc2c1", "score": -0.26968687772750854, "best_so_far": -0.0064347474835813046}
+{"call": 23071, "smiles": "O=C(c1c(F)cc(Cl)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2773345708847046, "best_so_far": -0.0064347474835813046}
+{"call": 23072, "smiles": "O=C(c1c(F)cc(Cl)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.27986279129981995, "best_so_far": -0.0064347474835813046}
+{"call": 23073, "smiles": "O=C(c1c(F)cc(Cl)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2798549234867096, "best_so_far": -0.0064347474835813046}
+{"call": 23074, "smiles": "O=C(c1c(F)cc(Cl)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37364187836647034, "best_so_far": -0.0064347474835813046}
+{"call": 23075, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.27699482440948486, "best_so_far": -0.0064347474835813046}
+{"call": 23076, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2769680321216583, "best_so_far": -0.0064347474835813046}
+{"call": 23077, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.27699214220046997, "best_so_far": -0.0064347474835813046}
+{"call": 23078, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2769606113433838, "best_so_far": -0.0064347474835813046}
+{"call": 23079, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.28978225588798523, "best_so_far": -0.0064347474835813046}
+{"call": 23080, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.30335932970046997, "best_so_far": -0.0064347474835813046}
+{"call": 23081, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2921260595321655, "best_so_far": -0.0064347474835813046}
+{"call": 23082, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.29503458738327026, "best_so_far": -0.0064347474835813046}
+{"call": 23083, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)c1", "score": -0.3116224706172943, "best_so_far": -0.0064347474835813046}
+{"call": 23084, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)c1", "score": -0.3059532344341278, "best_so_far": -0.0064347474835813046}
+{"call": 23085, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)c1", "score": -0.3141825199127197, "best_so_far": -0.0064347474835813046}
+{"call": 23086, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)c1", "score": -0.31246936321258545, "best_so_far": -0.0064347474835813046}
+{"call": 23087, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569675922393799, "best_so_far": -0.0064347474835813046}
+{"call": 23088, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4441257119178772, "best_so_far": -0.0064347474835813046}
+{"call": 23089, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569688141345978, "best_so_far": -0.0064347474835813046}
+{"call": 23090, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4291904866695404, "best_so_far": -0.0064347474835813046}
+{"call": 23091, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.29370734095573425, "best_so_far": -0.0064347474835813046}
+{"call": 23092, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2950514554977417, "best_so_far": -0.0064347474835813046}
+{"call": 23093, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.29505422711372375, "best_so_far": -0.0064347474835813046}
+{"call": 23094, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.388259619474411, "best_so_far": -0.0064347474835813046}
+{"call": 23095, "smiles": "Cc1ccc(NC(=O)[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0707646608352661, "best_so_far": -0.0064347474835813046}
+{"call": 23096, "smiles": "C[NH+]1CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1", "score": -1.423875093460083, "best_so_far": -0.0064347474835813046}
+{"call": 23097, "smiles": "CC1CN(C(=O)c2ccc(-c3ccc(F)c(F)c3)cc2)CC(C)O1", "score": -0.8346697688102722, "best_so_far": -0.0064347474835813046}
+{"call": 23098, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060247421264648, "best_so_far": -0.0064347474835813046}
+{"call": 23099, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3cccc(Br)c3)CC2)cc1", "score": -1.2820380926132202, "best_so_far": -0.0064347474835813046}
+{"call": 23100, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.176897644996643, "best_so_far": -0.0064347474835813046}
+{"call": 23101, "smiles": "CN(Cc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)CCC2", "score": -1.0091896057128906, "best_so_far": -0.0064347474835813046}
+{"call": 23102, "smiles": "Cc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1Cl", "score": -1.177351474761963, "best_so_far": -0.0064347474835813046}
+{"call": 23103, "smiles": "O=C(NC1CCN(c2ccc(I)cc2)CC1)c1ccccc1F", "score": -0.8392518758773804, "best_so_far": -0.0064347474835813046}
+{"call": 23104, "smiles": "O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1Cl", "score": -1.2954925298690796, "best_so_far": -0.0064347474835813046}
+{"call": 23105, "smiles": "CC1Cc2cc(C(=O)NCCc3ccccc3)ccc2O1", "score": -1.4593806266784668, "best_so_far": -0.0064347474835813046}
+{"call": 23106, "smiles": "Cc1ocnc1C(=O)N[C@H](c1ccc(Br)cc1)C(C)(C)C", "score": -0.9209140539169312, "best_so_far": -0.0064347474835813046}
+{"call": 23107, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2829623222351074, "best_so_far": -0.0064347474835813046}
+{"call": 23108, "smiles": "CCOc1ccc(NC(=O)c2cc(C)[nH]n2)cc1", "score": -1.6016353368759155, "best_so_far": -0.0064347474835813046}
+{"call": 23109, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CC[C@H](Cc2ccccc2)C1", "score": -1.2090781927108765, "best_so_far": -0.0064347474835813046}
+{"call": 23110, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(O)cc3)CC2)CC1", "score": -1.195675015449524, "best_so_far": -0.0064347474835813046}
+{"call": 23111, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0376458168029785, "best_so_far": -0.0064347474835813046}
+{"call": 23112, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(F)c2)CC1", "score": -0.9131075143814087, "best_so_far": -0.0064347474835813046}
+{"call": 23113, "smiles": "CC(C)[C@H](NC(=O)c1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.0185412168502808, "best_so_far": -0.0064347474835813046}
+{"call": 23114, "smiles": "CC(C)CC(=O)N[C@H]1CC[NH+](Cc2ccccc2)C[C@H]1C", "score": -1.4790030717849731, "best_so_far": -0.0064347474835813046}
+{"call": 23115, "smiles": "Cc1ccc(Br)cc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9543962478637695, "best_so_far": -0.0064347474835813046}
+{"call": 23116, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "score": -0.9563522338867188, "best_so_far": -0.0064347474835813046}
+{"call": 23117, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.2324588298797607, "best_so_far": -0.0064347474835813046}
+{"call": 23118, "smiles": "Cc1nc([C@@H]2CCCN2C(=O)Nc2ccc(F)cc2)no1", "score": -0.9970402121543884, "best_so_far": -0.0064347474835813046}
+{"call": 23119, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.22036612033844, "best_so_far": -0.0064347474835813046}
+{"call": 23120, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0366483926773071, "best_so_far": -0.0064347474835813046}
+{"call": 23121, "smiles": "CC(C)C(=O)N1CCCN(C(=O)Nc2ncccc2F)CC1", "score": -0.911710262298584, "best_so_far": -0.0064347474835813046}
+{"call": 23122, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CC[NH+](c3ccccc3)CC2)cc1", "score": -1.2066677808761597, "best_so_far": -0.0064347474835813046}
+{"call": 23123, "smiles": "C[NH+]1CCN(c2ccccc2NCc2ccc(Cl)cc2)CC1", "score": -1.1450399160385132, "best_so_far": -0.0064347474835813046}
+{"call": 23124, "smiles": "C[C@@H]1Cc2cc(C(=O)NCC[NH+]3CCCCC3)ccc2O1", "score": -1.4102756977081299, "best_so_far": -0.0064347474835813046}
+{"call": 23125, "smiles": "Cc1ccc(C(=O)NCc2ccc3[nH]c(O)nc3c2)cc1", "score": -1.1358798742294312, "best_so_far": -0.0064347474835813046}
+{"call": 23126, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -0.9514762163162231, "best_so_far": -0.0064347474835813046}
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+{"call": 23128, "smiles": "O=C(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCOC2(CC[NH2+]CC2)C1", "score": -1.0286272764205933, "best_so_far": -0.0064347474835813046}
+{"call": 23129, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)c1", "score": -0.6800335049629211, "best_so_far": -0.0064347474835813046}
+{"call": 23130, "smiles": "COc1ccc(C(=O)N2CCN(c3ccccc3)[C@H](C)C2)cc1", "score": -1.12448251247406, "best_so_far": -0.0064347474835813046}
+{"call": 23131, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1", "score": -1.183037281036377, "best_so_far": -0.0064347474835813046}
+{"call": 23132, "smiles": "O=C(Nc1ccc(-c2ccccc2F)cc1)c1ccc(F)cn1", "score": -0.9504421353340149, "best_so_far": -0.0064347474835813046}
+{"call": 23133, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.1213526725769043, "best_so_far": -0.0064347474835813046}
+{"call": 23134, "smiles": "O=C(N[C@H]1CC[C@H](F)C1)[C@@H]1CCN(c2ccc(F)cc2)C1", "score": -0.9717995524406433, "best_so_far": -0.0064347474835813046}
+{"call": 23135, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -0.947633683681488, "best_so_far": -0.0064347474835813046}
+{"call": 23136, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0694607496261597, "best_so_far": -0.0064347474835813046}
+{"call": 23137, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0823014974594116, "best_so_far": -0.0064347474835813046}
+{"call": 23138, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(N2CCOCC2)nc1", "score": -0.8458627462387085, "best_so_far": -0.0064347474835813046}
+{"call": 23139, "smiles": "O=C(Nc1ncccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.981194794178009, "best_so_far": -0.0064347474835813046}
+{"call": 23140, "smiles": "Cc1ccc(N2CCN(C(=O)NC3CCCCCC3)CC2)cc1", "score": -1.271712303161621, "best_so_far": -0.0064347474835813046}
+{"call": 23141, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7933106422424316, "best_so_far": -0.0064347474835813046}
+{"call": 23142, "smiles": "CC(C)(CNC(=O)c1ccc(Cl)cc1)C[NH+]1CCCCC1", "score": -1.4425524473190308, "best_so_far": -0.0064347474835813046}
+{"call": 23143, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(N)cc2)CC1", "score": -1.1939513683319092, "best_so_far": -0.0064347474835813046}
+{"call": 23144, "smiles": "Cc1ccc([C@@H]2CN(C(=O)Nc3ncccc3C)CCO2)cc1", "score": -1.1117843389511108, "best_so_far": -0.0064347474835813046}
+{"call": 23145, "smiles": "CC(C)[C@@H](NC(=O)c1cccc(O)n1)c1ccc(F)cc1", "score": -1.0462037324905396, "best_so_far": -0.0064347474835813046}
+{"call": 23146, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)nc1", "score": -1.0166525840759277, "best_so_far": -0.0064347474835813046}
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+{"call": 23149, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.4963518381118774, "best_so_far": -0.0064347474835813046}
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+{"call": 23151, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.032417893409729, "best_so_far": -0.0064347474835813046}
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+{"call": 23154, "smiles": "O=C(NC1CCCCCC1)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -1.0838825702667236, "best_so_far": -0.0064347474835813046}
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+{"call": 23212, "smiles": "Cc1ccc(C(=O)N2CCC(Nc3nnc(C)s3)CC2)s1", "score": -0.7049546837806702, "best_so_far": -0.0064347474835813046}
+{"call": 23213, "smiles": "Cc1ccc(C(=O)N2CCC(Nc3nnc(C)s3)CC2)s1", "score": -0.6819189786911011, "best_so_far": -0.0064347474835813046}
+{"call": 23214, "smiles": "Cc1ccc(C(=O)NC2CCN(c3nnc(C)s3)CC2)s1", "score": -0.7213760018348694, "best_so_far": -0.0064347474835813046}
+{"call": 23215, "smiles": "Cc1nc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)cs1", "score": -0.7755788564682007, "best_so_far": -0.0064347474835813046}
+{"call": 23216, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3csc(C)n3)CC2)s1", "score": -0.9016612768173218, "best_so_far": -0.0064347474835813046}
+{"call": 23217, "smiles": "Cc1nc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)cs1", "score": -0.7257930040359497, "best_so_far": -0.0064347474835813046}
+{"call": 23218, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3csc(C)n3)CC2)s1", "score": -0.8979148864746094, "best_so_far": -0.0064347474835813046}
+{"call": 23219, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccc(C)s3)CC2)s1", "score": -0.9601303339004517, "best_so_far": -0.0064347474835813046}
+{"call": 23220, "smiles": "Cc1ccc(C(=O)NC2CCN(c3csc(C)n3)CC2)s1", "score": -0.8262699246406555, "best_so_far": -0.0064347474835813046}
+{"call": 23221, "smiles": "Cc1ccc(C(=O)NC2CCN(c3cnc(C)s3)CC2)s1", "score": -0.8243117332458496, "best_so_far": -0.0064347474835813046}
+{"call": 23222, "smiles": "Cc1ccc(C(=O)NC2CCN(c3csc(C)n3)CC2)s1", "score": -0.8381759524345398, "best_so_far": -0.0064347474835813046}
+{"call": 23223, "smiles": "Cc1nn(C)cc1C(=O)N1CC[C@@H](c2cc(F)cc(F)c2)[C@H](C)C1", "score": -0.23823851346969604, "best_so_far": -0.0064347474835813046}
+{"call": 23224, "smiles": "Cc1nn(C)cc1C(=O)N1CC[C@@H](c2cc(F)cc(F)c2)[C@H](C)C1", "score": -0.2325238138437271, "best_so_far": -0.0064347474835813046}
+{"call": 23225, "smiles": "Cc1nn(C)cc1C(=O)N1CC[C@@H](c2cc(F)cc(F)c2)[C@H](C)C1", "score": -0.334372341632843, "best_so_far": -0.0064347474835813046}
+{"call": 23226, "smiles": "Cc1nn(C)cc1C(=O)N1CC[C@@H](c2cc(F)cc(F)c2)[C@H](C)C1", "score": -0.23249970376491547, "best_so_far": -0.0064347474835813046}
+{"call": 23227, "smiles": "Cc1nn(C)cc1C(=O)N1CCN(c2cc(F)cc(F)c2)[C@H](C)C1", "score": -0.36138421297073364, "best_so_far": -0.0064347474835813046}
+{"call": 23228, "smiles": "Cc1nn(C)cc1C(=O)N1CCN(c2cc(F)cc(F)c2)[C@H](C)C1", "score": -0.349018931388855, "best_so_far": -0.0064347474835813046}
+{"call": 23229, "smiles": "Cc1nn(C)cc1C(=O)N1CCN(c2cc(F)cc(F)c2)[C@H](C)C1", "score": -0.35817980766296387, "best_so_far": -0.0064347474835813046}
+{"call": 23230, "smiles": "Cc1nn(C)cc1C(=O)N1CCN(c2cc(F)cc(F)c2)[C@H](C)C1", "score": -0.2753234803676605, "best_so_far": -0.0064347474835813046}
+{"call": 23231, "smiles": "Cc1noc(C)c1C(=O)N1CCN(c2cc(F)cc(F)c2)[C@@H](C)C1", "score": -0.3175302743911743, "best_so_far": -0.0064347474835813046}
+{"call": 23232, "smiles": "Cc1noc(C)c1C(=O)N1CCN(c2cc(F)cc(F)c2)[C@@H](C)C1", "score": -0.4130310118198395, "best_so_far": -0.0064347474835813046}
+{"call": 23233, "smiles": "Cc1noc(C)c1C(=O)N1CCN(c2cc(F)cc(F)c2)[C@@H](C)C1", "score": -0.3082323968410492, "best_so_far": -0.0064347474835813046}
+{"call": 23234, "smiles": "Cc1noc(C)c1C(=O)N1CCN(c2cc(F)cc(F)c2)[C@@H](C)C1", "score": -0.3192227780818939, "best_so_far": -0.0064347474835813046}
+{"call": 23235, "smiles": "Cc1nn(C)cc1C(=O)N1CCN(c2cc(F)cc(F)c2)C(C)C1", "score": -0.25754594802856445, "best_so_far": -0.0064347474835813046}
+{"call": 23236, "smiles": "Cc1nn(C)cc1C(=O)N1CCN(c2cc(F)cc(F)c2)C(C)C1", "score": -0.26645103096961975, "best_so_far": -0.0064347474835813046}
+{"call": 23237, "smiles": "Cc1nn(C)cc1C(=O)N1CCN(c2cc(F)cc(F)c2)C(C)C1", "score": -0.25755324959754944, "best_so_far": -0.0064347474835813046}
+{"call": 23238, "smiles": "Cc1nn(C)cc1C(=O)N1CCN(c2cc(F)cc(F)c2)C(C)C1", "score": -0.25791284441947937, "best_so_far": -0.0064347474835813046}
+{"call": 23239, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)nc2)CCN1c1cc(F)cc(F)c1", "score": -0.35726436972618103, "best_so_far": -0.0064347474835813046}
+{"call": 23240, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)nc2)CCN1c1cc(F)cc(F)c1", "score": -0.450435996055603, "best_so_far": -0.0064347474835813046}
+{"call": 23241, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)nc2)CCN1c1cc(F)cc(F)c1", "score": -0.3284665644168854, "best_so_far": -0.0064347474835813046}
+{"call": 23242, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)nc2)CCN1c1cc(F)cc(F)c1", "score": -0.4519289433956146, "best_so_far": -0.0064347474835813046}
+{"call": 23243, "smiles": "Cc1cc(Cl)cc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@@H](C)C2)c1", "score": -0.518743634223938, "best_so_far": -0.0064347474835813046}
+{"call": 23244, "smiles": "Cc1cc(Cl)cc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@@H](C)C2)c1", "score": -0.5180810689926147, "best_so_far": -0.0064347474835813046}
+{"call": 23245, "smiles": "Cc1cc(Cl)cc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@@H](C)C2)c1", "score": -0.6124420166015625, "best_so_far": -0.0064347474835813046}
+{"call": 23246, "smiles": "Cc1cc(Cl)cc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@@H](C)C2)c1", "score": -0.6136256456375122, "best_so_far": -0.0064347474835813046}
+{"call": 23247, "smiles": "C[C@H]1CN(C(=O)c2cc(F)cc(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.5070858597755432, "best_so_far": -0.0064347474835813046}
+{"call": 23248, "smiles": "C[C@H]1CN(C(=O)c2cc(F)cc(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.49948275089263916, "best_so_far": -0.0064347474835813046}
+{"call": 23249, "smiles": "C[C@H]1CN(C(=O)c2cc(F)cc(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.5135003924369812, "best_so_far": -0.0064347474835813046}
+{"call": 23250, "smiles": "C[C@H]1CN(C(=O)c2cc(F)cc(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.6152474880218506, "best_so_far": -0.0064347474835813046}
+{"call": 23251, "smiles": "C[C@H]1CN(C(=O)c2ccc(N)cc2)CC[C@H]1c1cc(F)cc(F)c1", "score": -0.6346524357795715, "best_so_far": -0.0064347474835813046}
+{"call": 23252, "smiles": "C[C@H]1CN(C(=O)c2ccc(N)cc2)CC[C@H]1c1cc(F)cc(F)c1", "score": -0.5373422503471375, "best_so_far": -0.0064347474835813046}
+{"call": 23253, "smiles": "C[C@H]1CN(C(=O)c2ccc(N)cc2)CC[C@H]1c1cc(F)cc(F)c1", "score": -0.6065883636474609, "best_so_far": -0.0064347474835813046}
+{"call": 23254, "smiles": "C[C@H]1CN(C(=O)c2ccc(N)cc2)CC[C@H]1c1cc(F)cc(F)c1", "score": -0.5342378616333008, "best_so_far": -0.0064347474835813046}
+{"call": 23255, "smiles": "CC1CCN(CCNC(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9693856835365295, "best_so_far": -0.0064347474835813046}
+{"call": 23256, "smiles": "O=C(NC1CC[NH+](Cc2ccc(F)cc2F)CC1)c1ccc[nH]1", "score": -1.0046511888504028, "best_so_far": -0.0064347474835813046}
+{"call": 23257, "smiles": "CC[NH+]1CCN(C(=O)Nc2ccc(-c3nnc(C)o3)cc2)CC1", "score": -1.089501976966858, "best_so_far": -0.0064347474835813046}
+{"call": 23258, "smiles": "O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1", "score": -1.325379490852356, "best_so_far": -0.0064347474835813046}
+{"call": 23259, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NCc3ccccc3)cc2)CC1", "score": -1.502967357635498, "best_so_far": -0.0064347474835813046}
+{"call": 23260, "smiles": "O=C(c1ccc(OCc2ccc(O)cc2)cc1)N1CCOCC1", "score": -1.4871784448623657, "best_so_far": -0.0064347474835813046}
+{"call": 23261, "smiles": "COc1ccc(CCNC(=O)c2ccc3oc(C)cc3c2)cc1", "score": -1.2091385126113892, "best_so_far": -0.0064347474835813046}
+{"call": 23262, "smiles": "O=C(NC1CC[NH+](Cc2ccc(O)cc2)CC1)c1ccccc1", "score": -1.5236376523971558, "best_so_far": -0.0064347474835813046}
+{"call": 23263, "smiles": "Cc1cc(C(=O)NC2C[NH+](Cc3cccc(Cl)c3)C2)n[nH]1", "score": -1.196044921875, "best_so_far": -0.0064347474835813046}
+{"call": 23264, "smiles": "Cc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1", "score": -1.464476466178894, "best_so_far": -0.0064347474835813046}
+{"call": 23265, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NCc3ccccc3)cc2)CC1", "score": -1.380489468574524, "best_so_far": -0.0064347474835813046}
+{"call": 23266, "smiles": "Cc1c(C(=O)OCc2ccc(F)cc2)cnn1-c1ccccc1", "score": -1.0426942110061646, "best_so_far": -0.0064347474835813046}
+{"call": 23267, "smiles": "Nc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1", "score": -1.4158740043640137, "best_so_far": -0.0064347474835813046}
+{"call": 23268, "smiles": "C[C@@H]1CN(c2ccc(CNC(=O)c3ccccc3)cc2)CC[NH2+]1", "score": -1.3157798051834106, "best_so_far": -0.0064347474835813046}
+{"call": 23269, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.841157078742981, "best_so_far": -0.0064347474835813046}
+{"call": 23270, "smiles": "O=C(NCc1ccc(F)cc1F)c1ccn(-c2ccccc2)n1", "score": -0.9485670924186707, "best_so_far": -0.0064347474835813046}
+{"call": 23271, "smiles": "O=C(NCC1(c2ccc(F)cc2)CC1)c1cccc(O)c1", "score": -1.4932749271392822, "best_so_far": -0.0064347474835813046}
+{"call": 23272, "smiles": "C[C@H]1CN(C(=O)NCCOc2ccc(F)cc2)CC[NH+]1C", "score": -1.3280467987060547, "best_so_far": -0.0064347474835813046}
+{"call": 23273, "smiles": "Cc1ccc(CNC(=O)C2CCN(c3ccccc3)CC2)cn1", "score": -1.1962882280349731, "best_so_far": -0.0064347474835813046}
+{"call": 23274, "smiles": "O=C(Nc1ccc(O)cc1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9217023253440857, "best_so_far": -0.0064347474835813046}
+{"call": 23275, "smiles": "O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(F)cc1", "score": -1.3757437467575073, "best_so_far": -0.0064347474835813046}
+{"call": 23276, "smiles": "O=C(NCc1ccccc1)N1CCC(c2ccc(F)cc2)CC1", "score": -1.3889379501342773, "best_so_far": -0.0064347474835813046}
+{"call": 23277, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NCC3CCCCC3)cc2)CC1", "score": -1.2766880989074707, "best_so_far": -0.0064347474835813046}
+{"call": 23278, "smiles": "O=C1Cc2cc(NC(=O)c3ccc(N4CCCCC4)cc3)ccc2N1", "score": -0.8823418021202087, "best_so_far": -0.0064347474835813046}
+{"call": 23279, "smiles": "O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1", "score": -1.3375747203826904, "best_so_far": -0.0064347474835813046}
+{"call": 23280, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cn1", "score": -1.469233751296997, "best_so_far": -0.0064347474835813046}
+{"call": 23281, "smiles": "CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(F)cc1", "score": -1.2659369707107544, "best_so_far": -0.0064347474835813046}
+{"call": 23282, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCC(c2ccccc2)CC1", "score": -1.185565710067749, "best_so_far": -0.0064347474835813046}
+{"call": 23283, "smiles": "Cc1ccc(C[NH+]2CCC(C(=O)NC3CCCCC3)CC2)cc1", "score": -1.3596038818359375, "best_so_far": -0.0064347474835813046}
+{"call": 23284, "smiles": "C[C@H]1CN(C(=O)NCc2ccccc2)CC[C@H]1c1ccccc1", "score": -1.3089864253997803, "best_so_far": -0.0064347474835813046}
+{"call": 23285, "smiles": "O=C(NCc1ccccc1)N1CCN(c2ccc(O)cc2)CC1", "score": -1.434669017791748, "best_so_far": -0.0064347474835813046}
+{"call": 23286, "smiles": "CC(C)(O)CC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1", "score": -1.0751981735229492, "best_so_far": -0.0064347474835813046}
+{"call": 23287, "smiles": "Cc1nc2cc(NC(=O)C3CCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6632373332977295, "best_so_far": -0.0064347474835813046}
+{"call": 23288, "smiles": "Fc1ccc(N2Cc3ccc(F)cc3C2)cc1", "score": -1.2040826082229614, "best_so_far": -0.0064347474835813046}
+{"call": 23289, "smiles": "C[C@@H]1CN(C(=O)NCc2ccc(-c3ccccc3)cc2)CCO1", "score": -1.4814695119857788, "best_so_far": -0.0064347474835813046}
+{"call": 23290, "smiles": "Cc1cc(C(=O)NC2C[NH+](Cc3ccc(F)cc3)C2)on1", "score": -1.2805020809173584, "best_so_far": -0.0064347474835813046}
+{"call": 23291, "smiles": "O=C(NCc1ccccn1)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.1747432947158813, "best_so_far": -0.0064347474835813046}
+{"call": 23292, "smiles": "O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1", "score": -1.4441684484481812, "best_so_far": -0.0064347474835813046}
+{"call": 23293, "smiles": "O=C(NCc1ccc(-c2ccccc2)cc1)c1ccc(O)cn1", "score": -1.2899091243743896, "best_so_far": -0.0064347474835813046}
+{"call": 23294, "smiles": "Cc1ccc(CNC(=O)c2ccc(N3CCOCC3)cc2)cc1", "score": -1.369295597076416, "best_so_far": -0.0064347474835813046}
+{"call": 23295, "smiles": "Cc1ccc(Oc2ccc(NC(=O)c3ccccc3)cc2)cc1", "score": -1.4878652095794678, "best_so_far": -0.0064347474835813046}
+{"call": 23296, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc(N2CCCCC2)cc1", "score": -1.2498743534088135, "best_so_far": -0.0064347474835813046}
+{"call": 23297, "smiles": "O=C(NCc1ccccn1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -1.0561163425445557, "best_so_far": -0.0064347474835813046}
+{"call": 23298, "smiles": "N#Cc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1534183025360107, "best_so_far": -0.0064347474835813046}
+{"call": 23299, "smiles": "O=C(NCc1ccc(Cl)cc1F)c1coc(-c2ccccc2)n1", "score": -0.9216461181640625, "best_so_far": -0.0064347474835813046}
+{"call": 23300, "smiles": "CCN1CCN(c2ccc(NC(=O)c3csc(C)n3)cc2)CC1", "score": -0.9220475554466248, "best_so_far": -0.0064347474835813046}
+{"call": 23301, "smiles": "COc1ccc(NC(=O)c2nc(-c3ccc(O)cc3)no2)cc1", "score": -1.1740667819976807, "best_so_far": -0.0064347474835813046}
+{"call": 23302, "smiles": "COc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)[nH]n2)cc1", "score": -1.1720951795578003, "best_so_far": -0.0064347474835813046}
+{"call": 23303, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc(N2CCCCC2)cc1", "score": -1.243908405303955, "best_so_far": -0.0064347474835813046}
+{"call": 23304, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NCc3ccccc3)cc2)CC1", "score": -1.3835701942443848, "best_so_far": -0.0064347474835813046}
+{"call": 23305, "smiles": "O=C(NCc1ccc(-c2ccccn2)cc1)c1ccc(F)cn1", "score": -1.095244288444519, "best_so_far": -0.0064347474835813046}
+{"call": 23306, "smiles": "O=C([O-])Nc1ccc(NC(=O)c2c[nH+]c3ccccn23)cc1", "score": -1.296396017074585, "best_so_far": -0.0064347474835813046}
+{"call": 23307, "smiles": "O=C(Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(F)cc1", "score": -1.3338406085968018, "best_so_far": -0.0064347474835813046}
+{"call": 23308, "smiles": "Cc1[nH]cnc1C(=O)NC1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.0129274129867554, "best_so_far": -0.0064347474835813046}
+{"call": 23309, "smiles": "CC[C@H](C)C[NH+]1CC(CNC(=O)c2ccc3cccnc3n2)C1", "score": -0.8922936916351318, "best_so_far": -0.0064347474835813046}
+{"call": 23310, "smiles": "Cc1cc(C(=O)NC2C[NH+](Cc3cccc(F)c3)C2)no1", "score": -1.238136887550354, "best_so_far": -0.0064347474835813046}
+{"call": 23311, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(Oc2ccccc2)cc1", "score": -1.4553346633911133, "best_so_far": -0.0064347474835813046}
+{"call": 23312, "smiles": "Cc1ccc(C(=O)N2CCC(OCc3ccccc3)CC2)cc1", "score": -1.4752813577651978, "best_so_far": -0.0064347474835813046}
+{"call": 23313, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)C1", "score": -1.4800665378570557, "best_so_far": -0.0064347474835813046}
+{"call": 23314, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)OC(C)(C)C)cc2)CC1", "score": -1.5305590629577637, "best_so_far": -0.0064347474835813046}
+{"call": 23315, "smiles": "NCCCN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1", "score": -1.4096753597259521, "best_so_far": -0.0064347474835813046}
+{"call": 23316, "smiles": "C[NH+]1CCN(Cc2ccc(NC(=O)c3ccccc3)cc2)CC1", "score": -1.483067274093628, "best_so_far": -0.0064347474835813046}
+{"call": 23317, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc(N2CCOCC2)cc1", "score": -1.4507713317871094, "best_so_far": -0.0064347474835813046}
+{"call": 23318, "smiles": "O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1", "score": -1.3260046243667603, "best_so_far": -0.0064347474835813046}
+{"call": 23319, "smiles": "C[C@H]1CC[C@H](C(=O)NC2C[NH+](Cc3ccc(F)cc3)C2)C1", "score": -1.1921765804290771, "best_so_far": -0.0064347474835813046}
+{"call": 23320, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CC[C@H]2CN(c3ccc(F)cc3)C[C@@H]2C1", "score": -0.5783654451370239, "best_so_far": -0.0064347474835813046}
+{"call": 23321, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)N1CCCC2(CCCCC2)C1", "score": -0.9850223064422607, "best_so_far": -0.0064347474835813046}
+{"call": 23322, "smiles": "Cc1nc2ccc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2[nH]1", "score": -0.5131117105484009, "best_so_far": -0.0064347474835813046}
+{"call": 23323, "smiles": "O=C(NCC1C[NH+](C2CCOCC2)C1)c1ccc2cccn2c1", "score": -1.2724440097808838, "best_so_far": -0.0064347474835813046}
+{"call": 23324, "smiles": "O=C(NC1C[NH+](Cc2cccc(F)c2)C1)c1cc(Cl)c[nH]1", "score": -1.1288166046142578, "best_so_far": -0.0064347474835813046}
+{"call": 23325, "smiles": "Cc1cccc(C(=O)NCC2C[NH+](CC3=CCOCC3)C2)c1", "score": -1.5170546770095825, "best_so_far": -0.0064347474835813046}
+{"call": 23326, "smiles": "Cc1ccc(C(=O)NC2C[NH+](Cc3ccc(F)cc3)C2)s1", "score": -1.1707926988601685, "best_so_far": -0.0064347474835813046}
+{"call": 23327, "smiles": "CC(C)c1nc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)cs1", "score": -1.0374579429626465, "best_so_far": -0.0064347474835813046}
+{"call": 23328, "smiles": "CC(C)[NH+]1CCC(NC(=O)c2cnc(-c3ccccc3)s2)CC1", "score": -0.8622691631317139, "best_so_far": -0.0064347474835813046}
+{"call": 23329, "smiles": "CC(C)c1nc(C(=O)NC2CCC(c3ccccc3)CC2)cs1", "score": -0.909896969795227, "best_so_far": -0.0064347474835813046}
+{"call": 23330, "smiles": "C[NH+]1CCN(CCNC(=O)c2csc(-c3ccccc3)n2)CC1", "score": -1.0738223791122437, "best_so_far": -0.0064347474835813046}
+{"call": 23331, "smiles": "COc1ccc(NC(=O)c2csc(-c3ccc(O)cc3)n2)cc1", "score": -1.1881389617919922, "best_so_far": -0.0064347474835813046}
+{"call": 23332, "smiles": "COc1ccc(N2CCC(NC(=O)c3cc(C)on3)CC2)cc1", "score": -1.176363229751587, "best_so_far": -0.0064347474835813046}
+{"call": 23333, "smiles": "COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)cc1", "score": -1.1618711948394775, "best_so_far": -0.0064347474835813046}
+{"call": 23334, "smiles": "COc1ccc([C@@H]2CCC[C@@H](NC(=O)c3cc(C)[nH]n3)C2)cc1", "score": -1.0385321378707886, "best_so_far": -0.0064347474835813046}
+{"call": 23335, "smiles": "O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc([O-])cc1", "score": -1.4650615453720093, "best_so_far": -0.0064347474835813046}
+{"call": 23336, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1", "score": -1.4568250179290771, "best_so_far": -0.0064347474835813046}
+{"call": 23337, "smiles": "O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(Br)cc1", "score": -1.2819384336471558, "best_so_far": -0.0064347474835813046}
+{"call": 23338, "smiles": "O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(O)cc1", "score": -1.4768511056900024, "best_so_far": -0.0064347474835813046}
+{"call": 23339, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCN(c2ccccc2)CC1", "score": -1.2058192491531372, "best_so_far": -0.0064347474835813046}
+{"call": 23340, "smiles": "Nc1ccc(C[NH+]2CCC[C@H](NC(=O)C3CCCCC3)C2)cc1", "score": -1.2849148511886597, "best_so_far": -0.0064347474835813046}
+{"call": 23341, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1", "score": -1.3507753610610962, "best_so_far": -0.0064347474835813046}
+{"call": 23342, "smiles": "O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9833992719650269, "best_so_far": -0.0064347474835813046}
+{"call": 23343, "smiles": "C[NH+]1CCC[C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)C1", "score": -1.3501708507537842, "best_so_far": -0.0064347474835813046}
+{"call": 23344, "smiles": "Cc1ccc(C(=O)NCc2ccc(N3CCCCC3)cc2)cc1", "score": -1.3291171789169312, "best_so_far": -0.0064347474835813046}
+{"call": 23345, "smiles": "O=C(NCc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cn1", "score": -1.1223913431167603, "best_so_far": -0.0064347474835813046}
+{"call": 23346, "smiles": "C[C@@H]1C[C@H](C(=O)NCc2ccc(-c3nccn3C)cc2)CCO1", "score": -1.1642606258392334, "best_so_far": -0.0064347474835813046}
+{"call": 23347, "smiles": "N#Cc1ccc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0630463361740112, "best_so_far": -0.0064347474835813046}
+{"call": 23348, "smiles": "Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2ccc(F)cc2)n1", "score": -0.8425408601760864, "best_so_far": -0.0064347474835813046}
+{"call": 23349, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2cc(-c3ccccc3)ccc2o1", "score": -0.9128775000572205, "best_so_far": -0.0064347474835813046}
+{"call": 23350, "smiles": "N#Cc1ccc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.9880385994911194, "best_so_far": -0.0064347474835813046}
+{"call": 23351, "smiles": "O=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.973529577255249, "best_so_far": -0.0064347474835813046}
+{"call": 23352, "smiles": "Cc1nc2cc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6825326085090637, "best_so_far": -0.0064347474835813046}
+{"call": 23353, "smiles": "Cc1nc2cc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6735149621963501, "best_so_far": -0.0064347474835813046}
+{"call": 23354, "smiles": "Cc1nc2ccc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.6830909848213196, "best_so_far": -0.0064347474835813046}
+{"call": 23355, "smiles": "Cc1ccc(NC(=O)N2CC[C@H]3CN(c4ccc(F)cc4)C[C@@H]3C2)cc1", "score": -0.7064935564994812, "best_so_far": -0.0064347474835813046}
+{"call": 23356, "smiles": "Cc1ccc(NC=O)cc1", "score": -1.9671051502227783, "best_so_far": -0.0064347474835813046}
+{"call": 23357, "smiles": "CCCC1(c2ccc(F)cc2)CCN(C(=O)Nc2ccc(Br)cc2)C1", "score": -0.9196555018424988, "best_so_far": -0.0064347474835813046}
+{"call": 23358, "smiles": "Cc1ccc(NC(=O)N2CCc3nc(-c4ccc(C)cc4)oc3C2)cc1", "score": -0.7282598614692688, "best_so_far": -0.0064347474835813046}
+{"call": 23359, "smiles": "Cc1cc(NC(=O)Cc2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1", "score": -0.765287458896637, "best_so_far": -0.0064347474835813046}
+{"call": 23360, "smiles": "Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1", "score": -0.7794033288955688, "best_so_far": -0.0064347474835813046}
+{"call": 23361, "smiles": "Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2ccc(F)cc2)n1", "score": -0.8248844742774963, "best_so_far": -0.0064347474835813046}
+{"call": 23362, "smiles": "Cn1cc(NC(=O)Cc2ccc(F)cc2)c(-c2ccc(F)cc2)n1", "score": -0.8207783102989197, "best_so_far": -0.0064347474835813046}
+{"call": 23363, "smiles": "CC(C)[NH+]1CCC(NC(=O)c2cnc(-c3ccccc3)s2)CC1", "score": -0.8689666986465454, "best_so_far": -0.0064347474835813046}
+{"call": 23364, "smiles": "CC(C)[C@H]1C[C@@H](NC(=O)c2cnc(-c3ccccc3)s2)CCO1", "score": -1.0379670858383179, "best_so_far": -0.0064347474835813046}
+{"call": 23365, "smiles": "CC(C)[NH+]1CCC(NC(=O)c2cnc(-c3ccccc3)s2)CC1", "score": -0.9415786266326904, "best_so_far": -0.0064347474835813046}
+{"call": 23366, "smiles": "CC(C)[NH+]1CCC(NC(=O)c2cnc(-c3ccccc3)s2)CC1", "score": -0.869132936000824, "best_so_far": -0.0064347474835813046}
+{"call": 23367, "smiles": "CC(C)c1nc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)cs1", "score": -1.0373986959457397, "best_so_far": -0.0064347474835813046}
+{"call": 23368, "smiles": "CC(C)c1nc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)cs1", "score": -1.0434768199920654, "best_so_far": -0.0064347474835813046}
+{"call": 23369, "smiles": "CC(C)c1nc(C(=O)NC2CCN(c3ccccc3)CC2)cs1", "score": -0.9275031089782715, "best_so_far": -0.0064347474835813046}
+{"call": 23370, "smiles": "CC(C)c1nc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)cs1", "score": -1.0368996858596802, "best_so_far": -0.0064347474835813046}
+{"call": 23371, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)cc2s1", "score": -0.7209870219230652, "best_so_far": -0.0064347474835813046}
+{"call": 23372, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)nc2s1", "score": -0.6025469303131104, "best_so_far": -0.0064347474835813046}
+{"call": 23373, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)cc2s1", "score": -0.7272184491157532, "best_so_far": -0.0064347474835813046}
+{"call": 23374, "smiles": "O=C(Cc1ccc(F)cc1)Nc1ccc2nc(-c3ccccc3)sc2c1", "score": -0.7451485395431519, "best_so_far": -0.0064347474835813046}
+{"call": 23375, "smiles": "O=C(Nc1ccc([N+](=O)[O-])cc1)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9080645442008972, "best_so_far": -0.0064347474835813046}
+{"call": 23376, "smiles": "O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0787935256958008, "best_so_far": -0.0064347474835813046}
+{"call": 23377, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccc4oc(C)nc4c3)CC2)cc1", "score": -0.7493496537208557, "best_so_far": -0.0064347474835813046}
+{"call": 23378, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1", "score": -1.0419923067092896, "best_so_far": -0.0064347474835813046}
+{"call": 23379, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)N1CCOC2(CCCCC2)C1", "score": -1.1283435821533203, "best_so_far": -0.0064347474835813046}
+{"call": 23380, "smiles": "Cc1ccc2c(c1)CN(C(=O)N[C@H]1CCN(c3ccc(F)cc3)C1)CC2", "score": -0.6326068043708801, "best_so_far": -0.0064347474835813046}
+{"call": 23381, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)N1CCOC2(CCCCC2)C1", "score": -1.222817063331604, "best_so_far": -0.0064347474835813046}
+{"call": 23382, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)N3CCOC4(CCCCC4)C3)C2)cc1", "score": -1.2038521766662598, "best_so_far": -0.0064347474835813046}
+{"call": 23383, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)nc2s1", "score": -0.609062671661377, "best_so_far": -0.0064347474835813046}
+{"call": 23384, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)nc2s1", "score": -0.6024837493896484, "best_so_far": -0.0064347474835813046}
+{"call": 23385, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)nc2s1", "score": -0.6063304543495178, "best_so_far": -0.0064347474835813046}
+{"call": 23386, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)nc2s1", "score": -0.6095874905586243, "best_so_far": -0.0064347474835813046}
+{"call": 23387, "smiles": "Cc1ccc2c(c1)CN(C(=O)N[C@H]1CCN(c3ccc(F)cc3)C1)CC2", "score": -0.735572874546051, "best_so_far": -0.0064347474835813046}
+{"call": 23388, "smiles": "Cc1ccc2c(c1)CN(C(=O)N[C@H]1CCN(c3ccc(F)cc3)C1)CC2", "score": -0.6545653939247131, "best_so_far": -0.0064347474835813046}
+{"call": 23389, "smiles": "Cc1ccc2c(c1)CN(C(=O)N[C@H]1CCN(c3ccc(F)cc3)C1)CC2", "score": -0.6547360420227051, "best_so_far": -0.0064347474835813046}
+{"call": 23390, "smiles": "Cc1ccc2c(c1)CN(C(=O)N[C@H]1CCN(c3ccc(F)cc3)C1)CC2", "score": -0.7169874310493469, "best_so_far": -0.0064347474835813046}
+{"call": 23391, "smiles": "Cc1nc2cc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6794748902320862, "best_so_far": -0.0064347474835813046}
+{"call": 23392, "smiles": "Cc1nc2cc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6855355501174927, "best_so_far": -0.0064347474835813046}
+{"call": 23393, "smiles": "Cc1nc2cc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6824684739112854, "best_so_far": -0.0064347474835813046}
+{"call": 23394, "smiles": "Cc1nc2cc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.676017165184021, "best_so_far": -0.0064347474835813046}
+{"call": 23395, "smiles": "Cc1nc2cc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6895564794540405, "best_so_far": -0.0064347474835813046}
+{"call": 23396, "smiles": "Cc1nc2cc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6880020499229431, "best_so_far": -0.0064347474835813046}
+{"call": 23397, "smiles": "Cc1nc2cc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6824703216552734, "best_so_far": -0.0064347474835813046}
+{"call": 23398, "smiles": "Cc1nc2cc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6824716925621033, "best_so_far": -0.0064347474835813046}
+{"call": 23399, "smiles": "Cc1nc2ccc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.6745702028274536, "best_so_far": -0.0064347474835813046}
+{"call": 23400, "smiles": "Cc1nc2ccc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.68308025598526, "best_so_far": -0.0064347474835813046}
+{"call": 23401, "smiles": "Cc1nc2ccc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.6830817461013794, "best_so_far": -0.0064347474835813046}
+{"call": 23402, "smiles": "Cc1nc2ccc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.6764814853668213, "best_so_far": -0.0064347474835813046}
+{"call": 23403, "smiles": "Cc1ccc(NC(=O)N2CC[C@H]3CN(c4ccc(F)cc4)C[C@@H]3C2)cc1", "score": -0.8011858463287354, "best_so_far": -0.0064347474835813046}
+{"call": 23404, "smiles": "Cc1ccc(NC(=O)N2CC[C@H]3CN(c4ccc(F)cc4)C[C@@H]3C2)cc1", "score": -0.6866163611412048, "best_so_far": -0.0064347474835813046}
+{"call": 23405, "smiles": "Cc1ccc(NC(=O)N2CC[C@H]3CN(c4ccc(F)cc4)C[C@@H]3C2)cc1", "score": -0.7101967930793762, "best_so_far": -0.0064347474835813046}
+{"call": 23406, "smiles": "Cc1ccc(NC(=O)N2CC[C@H]3CN(c4ccc(F)cc4)C[C@@H]3C2)cc1", "score": -0.7090373039245605, "best_so_far": -0.0064347474835813046}
+{"call": 23407, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)cc2s1", "score": -0.7279455065727234, "best_so_far": -0.0064347474835813046}
+{"call": 23408, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)cc2s1", "score": -0.7220776081085205, "best_so_far": -0.0064347474835813046}
+{"call": 23409, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)cc2s1", "score": -0.7279409170150757, "best_so_far": -0.0064347474835813046}
+{"call": 23410, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)cc2s1", "score": -0.7383933663368225, "best_so_far": -0.0064347474835813046}
+{"call": 23411, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)cc2s1", "score": -0.819790244102478, "best_so_far": -0.0064347474835813046}
+{"call": 23412, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)cc2s1", "score": -0.8234728574752808, "best_so_far": -0.0064347474835813046}
+{"call": 23413, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)cc2s1", "score": -0.7279415726661682, "best_so_far": -0.0064347474835813046}
+{"call": 23414, "smiles": "O=C(Cc1ccc(F)cc1)Nc1nc2ccc(-c3ccccc3)cc2s1", "score": -0.7281755805015564, "best_so_far": -0.0064347474835813046}
+{"call": 23415, "smiles": "CCc1ccc(CNC(=O)N2CCC[C@@H]2C)cc1", "score": -1.6460323333740234, "best_so_far": -0.0064347474835813046}
+{"call": 23416, "smiles": "CC(C)([NH3+])CC(=O)NCc1cccc(N2CCOCC2)c1", "score": -1.548925518989563, "best_so_far": -0.0064347474835813046}
+{"call": 23417, "smiles": "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(I)cc1", "score": -1.190782070159912, "best_so_far": -0.0064347474835813046}
+{"call": 23418, "smiles": "COc1ccc(CNC(=O)c2cc(O)cs2)cc1", "score": -1.6405158042907715, "best_so_far": -0.0064347474835813046}
+{"call": 23419, "smiles": "Nc1cc(F)ccc1C[NH+]1CCN(C(=O)c2ccccc2)CC1", "score": -1.0471162796020508, "best_so_far": -0.0064347474835813046}
+{"call": 23420, "smiles": "O=C(N[C@H]1CC12CCC2)N1CCC[C@H]1c1ccc(Cl)cc1", "score": -1.012641191482544, "best_so_far": -0.0064347474835813046}
+{"call": 23421, "smiles": "O=C(Cc1ccccc1)N1CCNCC1", "score": -1.8187801837921143, "best_so_far": -0.0064347474835813046}
+{"call": 23422, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@@H](c2ccccc2)C1", "score": -0.8448235988616943, "best_so_far": -0.0064347474835813046}
+{"call": 23423, "smiles": "O=C(N[C@H]1CCCN(c2cccc(Cl)c2)C1)c1ccccc1O", "score": -0.9713232517242432, "best_so_far": -0.0064347474835813046}
+{"call": 23424, "smiles": "Cc1ccc(C(=O)Nc2cccc(N3CCNC3=O)c2)cn1", "score": -1.0988008975982666, "best_so_far": -0.0064347474835813046}
+{"call": 23425, "smiles": "CC(O)(CC(=O)NCc1ccc(Cl)cc1)c1ccccc1", "score": -1.5325733423233032, "best_so_far": -0.0064347474835813046}
+{"call": 23426, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.0794011354446411, "best_so_far": -0.0064347474835813046}
+{"call": 23427, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0580971240997314, "best_so_far": -0.0064347474835813046}
+{"call": 23428, "smiles": "CCOc1ccc(CNc2ccc(Cl)cc2Br)cc1", "score": -1.3371446132659912, "best_so_far": -0.0064347474835813046}
+{"call": 23429, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)n1", "score": -0.9385640025138855, "best_so_far": -0.0064347474835813046}
+{"call": 23430, "smiles": "Cc1cccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)c1", "score": -1.3630974292755127, "best_so_far": -0.0064347474835813046}
+{"call": 23431, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.3951719999313354, "best_so_far": -0.0064347474835813046}
+{"call": 23432, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.6281681060791016, "best_so_far": -0.0064347474835813046}
+{"call": 23433, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.369648814201355, "best_so_far": -0.0064347474835813046}
+{"call": 23434, "smiles": "Cc1sccc1C(=O)N[C@H]1CCCN(c2cccc(Cl)c2)CC1", "score": -0.9615405797958374, "best_so_far": -0.0064347474835813046}
+{"call": 23435, "smiles": "Cc1ccc(O)c(NC(=O)c2ccc(N3CCCCC3)cc2)c1", "score": -1.1101945638656616, "best_so_far": -0.0064347474835813046}
+{"call": 23436, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.0220263004302979, "best_so_far": -0.0064347474835813046}
+{"call": 23437, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.030233383178711, "best_so_far": -0.0064347474835813046}
+{"call": 23438, "smiles": "Fc1ccc(C[NH+]2CCC(Nc3ccc(F)cc3)CC2)cc1", "score": -1.2468863725662231, "best_so_far": -0.0064347474835813046}
+{"call": 23439, "smiles": "C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(F)cc1Cl", "score": -0.9364655017852783, "best_so_far": -0.0064347474835813046}
+{"call": 23440, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1333898305892944, "best_so_far": -0.0064347474835813046}
+{"call": 23441, "smiles": "CC(C)c1nccc(N2CCN(C(=O)c3ccccc3)CC2)n1", "score": -0.905180811882019, "best_so_far": -0.0064347474835813046}
+{"call": 23442, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0536202192306519, "best_so_far": -0.0064347474835813046}
+{"call": 23443, "smiles": "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.1432968378067017, "best_so_far": -0.0064347474835813046}
+{"call": 23444, "smiles": "Cc1ccc(NC(=O)c2ccc(C3CCOCC3)cc2)c(Br)c1", "score": -1.0003777742385864, "best_so_far": -0.0064347474835813046}
+{"call": 23445, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8386294841766357, "best_so_far": -0.0064347474835813046}
+{"call": 23446, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(C#CS(C)(=O)=O)cc1", "score": -1.0507926940917969, "best_so_far": -0.0064347474835813046}
+{"call": 23447, "smiles": "Cc1cnccc1NC(=O)N1CCC[C@@H](c2cccc(Br)c2)C1", "score": -0.9504842758178711, "best_so_far": -0.0064347474835813046}
+{"call": 23448, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.862004280090332, "best_so_far": -0.0064347474835813046}
+{"call": 23449, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023311614990234, "best_so_far": -0.0064347474835813046}
+{"call": 23450, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0699008703231812, "best_so_far": -0.0064347474835813046}
+{"call": 23451, "smiles": "Nc1ccc(CN2CCN(Cc3ccccc3)C2=O)cc1", "score": -1.491049885749817, "best_so_far": -0.0064347474835813046}
+{"call": 23452, "smiles": "NCc1ccccc1", "score": -2.069972515106201, "best_so_far": -0.0064347474835813046}
+{"call": 23453, "smiles": "Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)o1", "score": -1.2600305080413818, "best_so_far": -0.0064347474835813046}
+{"call": 23454, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1", "score": -1.1409947872161865, "best_so_far": -0.0064347474835813046}
+{"call": 23455, "smiles": "Nc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.3937621116638184, "best_so_far": -0.0064347474835813046}
+{"call": 23456, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2531806230545044, "best_so_far": -0.0064347474835813046}
+{"call": 23457, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(O)cc2)cc1", "score": -1.5168073177337646, "best_so_far": -0.0064347474835813046}
+{"call": 23458, "smiles": "O=C(NC[C@@H](O)Cc1cccc(Br)c1)c1ccc(F)cc1", "score": -1.2804137468338013, "best_so_far": -0.0064347474835813046}
+{"call": 23459, "smiles": "O=C(c1ccc2ncsc2c1)N1CCN(C[C@H]2CCCO2)CC1", "score": -1.0044708251953125, "best_so_far": -0.0064347474835813046}
+{"call": 23460, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.4878997802734375, "best_so_far": -0.0064347474835813046}
+{"call": 23461, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCN(c2nc3ccccc3o2)CC1", "score": -0.7508700489997864, "best_so_far": -0.0064347474835813046}
+{"call": 23462, "smiles": "N#Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1", "score": -0.9041212797164917, "best_so_far": -0.0064347474835813046}
+{"call": 23463, "smiles": "Cc1cc(F)ccc1NC(=O)[C@@H](C)Oc1ccc(F)cc1", "score": -1.1304717063903809, "best_so_far": -0.0064347474835813046}
+{"call": 23464, "smiles": "Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)c(Cl)c1", "score": -0.9976944327354431, "best_so_far": -0.0064347474835813046}
+{"call": 23465, "smiles": "Cc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccc(N)cc1", "score": -1.2297533750534058, "best_so_far": -0.0064347474835813046}
+{"call": 23466, "smiles": "Cc1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2)c(Br)c1", "score": -0.9773942828178406, "best_so_far": -0.0064347474835813046}
+{"call": 23467, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.5269613265991211, "best_so_far": -0.0064347474835813046}
+{"call": 23468, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(O)cc2)CC1", "score": -1.535298466682434, "best_so_far": -0.0064347474835813046}
+{"call": 23469, "smiles": "Cc1ccc(N2CCC(C(=O)N[C@H]3CCCC[C@H]3O)CC2)cc1", "score": -1.108810544013977, "best_so_far": -0.0064347474835813046}
+{"call": 23470, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1458770036697388, "best_so_far": -0.0064347474835813046}
+{"call": 23471, "smiles": "C[C@H](NC(=O)N1CCCC(C)(C)C1)[C@@H](O)c1ccccc1", "score": -1.4175868034362793, "best_so_far": -0.0064347474835813046}
+{"call": 23472, "smiles": "O=C(NCc1ccccc1)Nc1ccc(I)cc1", "score": -1.5255464315414429, "best_so_far": -0.0064347474835813046}
+{"call": 23473, "smiles": "COc1ccc(Cl)cc1C(=O)NCC(O)=NC1CCCCC1", "score": -1.1216779947280884, "best_so_far": -0.0064347474835813046}
+{"call": 23474, "smiles": "O=C(N[C@@H]1CC12CCOCC2)c1cccc(-c2ccccc2)c1", "score": -1.4641458988189697, "best_so_far": -0.0064347474835813046}
+{"call": 23475, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)c(O)c1", "score": -1.0902780294418335, "best_so_far": -0.0064347474835813046}
+{"call": 23476, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n[nH]1", "score": -1.1054235696792603, "best_so_far": -0.0064347474835813046}
+{"call": 23477, "smiles": "Cc1cc(C(=O)N2CCCCC2c2ccc(F)cc2)c2ccccc2n1", "score": -0.41521310806274414, "best_so_far": -0.0064347474835813046}
+{"call": 23478, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9114608764648438, "best_so_far": -0.0064347474835813046}
+{"call": 23479, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608589708805084, "best_so_far": -0.0064347474835813046}
+{"call": 23480, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5891073346138, "best_so_far": -0.0064347474835813046}
+{"call": 23481, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46900227665901184, "best_so_far": -0.0064347474835813046}
+{"call": 23482, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6820084452629089, "best_so_far": -0.0064347474835813046}
+{"call": 23483, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.49186792969703674, "best_so_far": -0.0064347474835813046}
+{"call": 23484, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.3532694876194, "best_so_far": -0.0064347474835813046}
+{"call": 23485, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.4784509241580963, "best_so_far": -0.0064347474835813046}
+{"call": 23486, "smiles": "C[C@H]1CN(C(=O)c2cc(F)ccc2Cl)CC[C@@H]1c1ccc(F)cc1", "score": -0.41491520404815674, "best_so_far": -0.0064347474835813046}
+{"call": 23487, "smiles": "N#Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1", "score": -0.9004580974578857, "best_so_far": -0.0064347474835813046}
+{"call": 23488, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.1225285530090332, "best_so_far": -0.0064347474835813046}
+{"call": 23489, "smiles": "O=C(c1cc2ccccc2s1)N1CCN(c2ccc3c(c2)OCO3)CC1", "score": -0.6793336272239685, "best_so_far": -0.0064347474835813046}
+{"call": 23490, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.5831003189086914, "best_so_far": -0.0064347474835813046}
+{"call": 23491, "smiles": "Cc1cnccc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9074541330337524, "best_so_far": -0.0064347474835813046}
+{"call": 23492, "smiles": "Cc1cc(NC(=O)N2CC[C@@H](c3cccc(F)c3)C2)no1", "score": -1.143174648284912, "best_so_far": -0.0064347474835813046}
+{"call": 23493, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@H]1c1cccc(Cl)c1", "score": -0.9563571810722351, "best_so_far": -0.0064347474835813046}
+{"call": 23494, "smiles": "C[C@H]1CCCCCN1C(=O)N[C@H]1CCN(c2cccc(Br)c2)C1", "score": -0.8854495882987976, "best_so_far": -0.0064347474835813046}
+{"call": 23495, "smiles": "N#Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1", "score": -0.889227569103241, "best_so_far": -0.0064347474835813046}
+{"call": 23496, "smiles": "N#Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCC4)CC2)cc1", "score": -0.773497462272644, "best_so_far": -0.0064347474835813046}
+{"call": 23497, "smiles": "N#Cc1ccc(C(=O)N2CCN(c3cc(Cl)c(Cl)cc3Cl)CC2)cc1", "score": -0.12783412635326385, "best_so_far": -0.0064347474835813046}
+{"call": 23498, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.5709377527236938, "best_so_far": -0.0064347474835813046}
+{"call": 23499, "smiles": "Cc1nc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cs1", "score": -0.7934925556182861, "best_so_far": -0.0064347474835813046}
+{"call": 23500, "smiles": "Cc1ccc(C(=O)Nc2cnn(-c3ccc(I)cc3)c2)[nH]1", "score": -1.0154082775115967, "best_so_far": -0.0064347474835813046}
+{"call": 23501, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.026755928993225, "best_so_far": -0.0064347474835813046}
+{"call": 23502, "smiles": "Nc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3008025884628296, "best_so_far": -0.0064347474835813046}
+{"call": 23503, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCC[C@H](c2cccc(F)c2)C1", "score": -1.0233497619628906, "best_so_far": -0.0064347474835813046}
+{"call": 23504, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCN(c2cccc(Cl)c2)C1", "score": -0.9044466018676758, "best_so_far": -0.0064347474835813046}
+{"call": 23505, "smiles": "O=C(Nc1ncncc1F)N1CCCC[C@@H]1c1cccc(F)c1", "score": -0.7193271517753601, "best_so_far": -0.0064347474835813046}
+{"call": 23506, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCC(c2cccc(Cl)c2)CC1", "score": -0.8427905440330505, "best_so_far": -0.0064347474835813046}
+{"call": 23507, "smiles": "C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(F)cc1F", "score": -0.9933497309684753, "best_so_far": -0.0064347474835813046}
+{"call": 23508, "smiles": "Cc1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2)c(Cl)c1", "score": -1.1121550798416138, "best_so_far": -0.0064347474835813046}
+{"call": 23509, "smiles": "C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(F)cc1F", "score": -0.987063467502594, "best_so_far": -0.0064347474835813046}
+{"call": 23510, "smiles": "C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cc(F)ccc1F", "score": -0.9683660268783569, "best_so_far": -0.0064347474835813046}
+{"call": 23511, "smiles": "O=C(c1cc2ccccc2s1)N1CCN(c2cc(F)c(F)cc2F)CC1", "score": -0.11292845010757446, "best_so_far": -0.0064347474835813046}
+{"call": 23512, "smiles": "N#Cc1ccc(N2CCN(C(=O)c3cc(Br)c(Cl)cc3O)CC2)cc1", "score": -0.3511074483394623, "best_so_far": -0.0064347474835813046}
+{"call": 23513, "smiles": "N#Cc1ccc(C(=O)N2CCN(c3cc(Cl)c(F)cc3Cl)CC2)cc1", "score": -0.20327924191951752, "best_so_far": -0.0064347474835813046}
+{"call": 23514, "smiles": "O=C(c1cc2ccccc2[nH]1)N1CCN(c2cc(F)c(F)cc2F)CC1", "score": -0.2064436674118042, "best_so_far": -0.0064347474835813046}
+{"call": 23515, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.4562515616416931, "best_so_far": -0.0064347474835813046}
+{"call": 23516, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)cc1C", "score": -0.7196047306060791, "best_so_far": -0.0064347474835813046}
+{"call": 23517, "smiles": "C[C@@H]1CN(C=O)CC[C@@H]1c1ccc(F)cc1", "score": -1.4714374542236328, "best_so_far": -0.0064347474835813046}
+{"call": 23518, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.5738365650177002, "best_so_far": -0.0064347474835813046}
+{"call": 23519, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(c2ccc(F)cc2)[C@H](C)C1", "score": -0.5695822834968567, "best_so_far": -0.0064347474835813046}
+{"call": 23520, "smiles": "C[C@@H]1CN(C(=O)c2cc(Cl)ccc2F)CCN1c1ccc(F)cc1", "score": -0.3773135542869568, "best_so_far": -0.0064347474835813046}
+{"call": 23521, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)cc2F)CCN1c1ccc(F)cc1", "score": -0.5039879679679871, "best_so_far": -0.0064347474835813046}
+{"call": 23522, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)c(C)c1", "score": -0.7316678166389465, "best_so_far": -0.0064347474835813046}
+{"call": 23523, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4868483245372772, "best_so_far": -0.0064347474835813046}
+{"call": 23524, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.460839182138443, "best_so_far": -0.0064347474835813046}
+{"call": 23525, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5391393899917603, "best_so_far": -0.0064347474835813046}
+{"call": 23526, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.533447802066803, "best_so_far": -0.0064347474835813046}
+{"call": 23527, "smiles": "O=C(c1ccc2ccc(Br)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3701903223991394, "best_so_far": -0.0064347474835813046}
+{"call": 23528, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6622504591941833, "best_so_far": -0.0064347474835813046}
+{"call": 23529, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(N)ccc4n3)CC2)cc1", "score": -0.6453198790550232, "best_so_far": -0.0064347474835813046}
+{"call": 23530, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.689187228679657, "best_so_far": -0.0064347474835813046}
+{"call": 23531, "smiles": "C[C@@H]1CN(C(=O)c2ccc(O)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.5990976691246033, "best_so_far": -0.0064347474835813046}
+{"call": 23532, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(O)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.6038943529129028, "best_so_far": -0.0064347474835813046}
+{"call": 23533, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.3963497579097748, "best_so_far": -0.0064347474835813046}
+{"call": 23534, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)cc1F", "score": -0.5654428005218506, "best_so_far": -0.0064347474835813046}
+{"call": 23535, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.507310688495636, "best_so_far": -0.0064347474835813046}
+{"call": 23536, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5013495683670044, "best_so_far": -0.0064347474835813046}
+{"call": 23537, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5039207339286804, "best_so_far": -0.0064347474835813046}
+{"call": 23538, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.4299047887325287, "best_so_far": -0.0064347474835813046}
+{"call": 23539, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.5773457288742065, "best_so_far": -0.0064347474835813046}
+{"call": 23540, "smiles": "O=C(c1cc2ccccc2s1)N1CCN(c2ccc3c(c2)OCO3)CC1", "score": -0.6703689694404602, "best_so_far": -0.0064347474835813046}
+{"call": 23541, "smiles": "O=C(c1cc2ccccc2o1)N1CCN(c2ccc3c(c2)OCO3)CC1", "score": -0.8229058384895325, "best_so_far": -0.0064347474835813046}
+{"call": 23542, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.5703427791595459, "best_so_far": -0.0064347474835813046}
+{"call": 23543, "smiles": "CN1CCN(c2ccccc2)C1=O", "score": -1.7760605812072754, "best_so_far": -0.0064347474835813046}
+{"call": 23544, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1F)c1ccc(O)cc1", "score": -1.0174078941345215, "best_so_far": -0.0064347474835813046}
+{"call": 23545, "smiles": "CCCNC(=O)c1ccc(N2CCOCC2)c(OC)c1", "score": -1.5903558731079102, "best_so_far": -0.0064347474835813046}
+{"call": 23546, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1462839841842651, "best_so_far": -0.0064347474835813046}
+{"call": 23547, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3cc(C)[nH]n3)C2)cc1", "score": -1.2250577211380005, "best_so_far": -0.0064347474835813046}
+{"call": 23548, "smiles": "CC(C)C1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)cc2)CC1", "score": -1.0072001218795776, "best_so_far": -0.0064347474835813046}
+{"call": 23549, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)cc1", "score": -0.9261024594306946, "best_so_far": -0.0064347474835813046}
+{"call": 23550, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(N3CCCCCC3)cc2)C1", "score": -1.3083243370056152, "best_so_far": -0.0064347474835813046}
+{"call": 23551, "smiles": "CC1(C)CC[C@@H](CNC(=O)N2CCc3ccccc3C2)C1", "score": -1.2582507133483887, "best_so_far": -0.0064347474835813046}
+{"call": 23552, "smiles": "CC1(C)CCCN(C(=O)C(=O)NCc2ccccc2)C1", "score": -1.5700771808624268, "best_so_far": -0.0064347474835813046}
+{"call": 23553, "smiles": "CC[NH+]1CCN(C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1", "score": -0.9882645606994629, "best_so_far": -0.0064347474835813046}
+{"call": 23554, "smiles": "C[C@@H]1CN(C(=O)Nc2ccccc2Cl)CC[C@H]1c1ccccc1", "score": -0.9524360299110413, "best_so_far": -0.0064347474835813046}
+{"call": 23555, "smiles": "Cc1nc(NCc2ccc(F)cc2)cc(-c2ccccc2)n1", "score": -0.9892423152923584, "best_so_far": -0.0064347474835813046}
+{"call": 23556, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)nc1", "score": -0.9085012674331665, "best_so_far": -0.0064347474835813046}
+{"call": 23557, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCOCC3)CC2)c(Cl)c1", "score": -0.9704216122627258, "best_so_far": -0.0064347474835813046}
+{"call": 23558, "smiles": "Cc1ccc(COc2ccc(-c3cccc(O)c3)cc2)cc1", "score": -1.4706908464431763, "best_so_far": -0.0064347474835813046}
+{"call": 23559, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.016575574874878, "best_so_far": -0.0064347474835813046}
+{"call": 23560, "smiles": "Oc1ccc(CNc2nc(-c3ccccc3)ncc2Cl)cc1", "score": -0.9289881587028503, "best_so_far": -0.0064347474835813046}
+{"call": 23561, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.9210212230682373, "best_so_far": -0.0064347474835813046}
+{"call": 23562, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)on1", "score": -1.152698040008545, "best_so_far": -0.0064347474835813046}
+{"call": 23563, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)nc1", "score": -1.0379350185394287, "best_so_far": -0.0064347474835813046}
+{"call": 23564, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)no1", "score": -1.3504350185394287, "best_so_far": -0.0064347474835813046}
+{"call": 23565, "smiles": "O=C(Nc1ccccc1I)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8346052765846252, "best_so_far": -0.0064347474835813046}
+{"call": 23566, "smiles": "c1ccc(CN2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1", "score": -1.0219998359680176, "best_so_far": -0.0064347474835813046}
+{"call": 23567, "smiles": "CC(C)(C)C(=O)Nc1ccc(OCC(N)=O)cc1", "score": -1.6050739288330078, "best_so_far": -0.0064347474835813046}
+{"call": 23568, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1679458618164062, "best_so_far": -0.0064347474835813046}
+{"call": 23569, "smiles": "Cc1ccc(C(=O)N2CCCC[C@@H](Cc3ccccc3)C2)nn1", "score": -1.111761212348938, "best_so_far": -0.0064347474835813046}
+{"call": 23570, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.3521130084991455, "best_so_far": -0.0064347474835813046}
+{"call": 23571, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5337505340576172, "best_so_far": -0.0064347474835813046}
+{"call": 23572, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.2835237979888916, "best_so_far": -0.0064347474835813046}
+{"call": 23573, "smiles": "Nc1ccc(-c2ccc(C(=O)N3CCC(C[NH3+])CC3)cc2)cc1", "score": -1.0074729919433594, "best_so_far": -0.0064347474835813046}
+{"call": 23574, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.2253278493881226, "best_so_far": -0.0064347474835813046}
+{"call": 23575, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1123671531677246, "best_so_far": -0.0064347474835813046}
+{"call": 23576, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2F)C1)c1ccccn1", "score": -1.076754093170166, "best_so_far": -0.0064347474835813046}
+{"call": 23577, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@@H]1C(C)(C)C", "score": -0.8658148050308228, "best_so_far": -0.0064347474835813046}
+{"call": 23578, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202263832092285, "best_so_far": -0.0064347474835813046}
+{"call": 23579, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.93890380859375, "best_so_far": -0.0064347474835813046}
+{"call": 23580, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC[C@H](N2CCCC2=O)C1", "score": -1.0204362869262695, "best_so_far": -0.0064347474835813046}
+{"call": 23581, "smiles": "Cc1cc(N)ccc1NC(=O)[C@@H]1CCCN(c2ccccc2)C1", "score": -1.0520683526992798, "best_so_far": -0.0064347474835813046}
+{"call": 23582, "smiles": "CCc1ccc(C(=O)N2CCC[C@H](c3ccc(O)cc3)C2)cc1", "score": -1.2355139255523682, "best_so_far": -0.0064347474835813046}
+{"call": 23583, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4642233848571777, "best_so_far": -0.0064347474835813046}
+{"call": 23584, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1I", "score": -0.8529992699623108, "best_so_far": -0.0064347474835813046}
+{"call": 23585, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.923804521560669, "best_so_far": -0.0064347474835813046}
+{"call": 23586, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0128201246261597, "best_so_far": -0.0064347474835813046}
+{"call": 23587, "smiles": "O=C(c1ccc(OC2CCCC2)cc1)N1CCc2occc2C1", "score": -1.1950130462646484, "best_so_far": -0.0064347474835813046}
+{"call": 23588, "smiles": "O=C(Nc1ccc(C2CCCC2)cc1)c1ccc2nonc2c1", "score": -0.9716408252716064, "best_so_far": -0.0064347474835813046}
+{"call": 23589, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2s1", "score": -1.050053358078003, "best_so_far": -0.0064347474835813046}
+{"call": 23590, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2s1", "score": -1.0483732223510742, "best_so_far": -0.0064347474835813046}
+{"call": 23591, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "score": -0.8764248490333557, "best_so_far": -0.0064347474835813046}
+{"call": 23592, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Cl)cc2)C1", "score": -1.2291992902755737, "best_so_far": -0.0064347474835813046}
+{"call": 23593, "smiles": "Nc1ccc2cc(C(=O)NCc3ccc(Br)cn3)sc2c1", "score": -0.734725832939148, "best_so_far": -0.0064347474835813046}
+{"call": 23594, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(Br)cn1", "score": -1.4604504108428955, "best_so_far": -0.0064347474835813046}
+{"call": 23595, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.5280985832214355, "best_so_far": -0.0064347474835813046}
+{"call": 23596, "smiles": "c1ccc(CN2CC[C@]23CC[NH+](Cc2ccccc2)C3)cc1", "score": -1.5635093450546265, "best_so_far": -0.0064347474835813046}
+{"call": 23597, "smiles": "O=C(Cn1cnc2cc(F)ccc21)OCc1ccccc1", "score": -1.343514084815979, "best_so_far": -0.0064347474835813046}
+{"call": 23598, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.015753984451294, "best_so_far": -0.0064347474835813046}
+{"call": 23599, "smiles": "O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccccc1F", "score": -1.1725430488586426, "best_so_far": -0.0064347474835813046}
+{"call": 23600, "smiles": "O=C(NC1CC1)c1ccn(Cc2ccccc2)n1", "score": -1.6631247997283936, "best_so_far": -0.0064347474835813046}
+{"call": 23601, "smiles": "O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccccc1Br", "score": -1.0787988901138306, "best_so_far": -0.0064347474835813046}
+{"call": 23602, "smiles": "O=C(NC1CCCCC1)[C@H]1CCC(=O)N(c2ccccc2)C1", "score": -1.2858539819717407, "best_so_far": -0.0064347474835813046}
+{"call": 23603, "smiles": "O=C(Nc1ccc(C2CCCC2)cc1)c1ccc2[nH]ncc2c1", "score": -1.0561165809631348, "best_so_far": -0.0064347474835813046}
+{"call": 23604, "smiles": "COc1ccc(C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.0570592880249023, "best_so_far": -0.0064347474835813046}
+{"call": 23605, "smiles": "CCc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0508426427841187, "best_so_far": -0.0064347474835813046}
+{"call": 23606, "smiles": "Cc1ccc(Br)cc1NC(=O)c1ccc(C2CCCCC2)cc1", "score": -0.9837372899055481, "best_so_far": -0.0064347474835813046}
+{"call": 23607, "smiles": "Cc1cc(C(=O)NCc2nc3ccccc3s2)ccc1F", "score": -0.7936203479766846, "best_so_far": -0.0064347474835813046}
+{"call": 23608, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)c2ccc3c(c2)OCCO3)C1", "score": -1.4625685214996338, "best_so_far": -0.0064347474835813046}
+{"call": 23609, "smiles": "Cc1ccn2cc(CNC(=O)c3ccc(O)cc3)[nH+]c2c1", "score": -1.4186835289001465, "best_so_far": -0.0064347474835813046}
+{"call": 23610, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2o1", "score": -1.0199826955795288, "best_so_far": -0.0064347474835813046}
+{"call": 23611, "smiles": "Cc1ccc(-c2cc(NC(=O)c3cc(C)[nH]n3)n[nH]2)cc1", "score": -1.0334903001785278, "best_so_far": -0.0064347474835813046}
+{"call": 23612, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -0.9840720891952515, "best_so_far": -0.0064347474835813046}
+{"call": 23613, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.1373814344406128, "best_so_far": -0.0064347474835813046}
+{"call": 23614, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "score": -1.1135308742523193, "best_so_far": -0.0064347474835813046}
+{"call": 23615, "smiles": "O=C(Nc1ncccc1C(F)(F)F)c1ccc(F)cc1F", "score": -0.6768991351127625, "best_so_far": -0.0064347474835813046}
+{"call": 23616, "smiles": "[NH3+]c1ccc(CNC(=O)N2CCC3(CCCC3)C2)c(F)c1", "score": -1.17940354347229, "best_so_far": -0.0064347474835813046}
+{"call": 23617, "smiles": "CC(C)(C)[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(I)cc1Cl", "score": -0.6622458696365356, "best_so_far": -0.0064347474835813046}
+{"call": 23618, "smiles": "O=C(Nc1ccccc1C(F)(F)F)c1ccc(F)cc1Cl", "score": -0.7253627181053162, "best_so_far": -0.0064347474835813046}
+{"call": 23619, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2o1", "score": -1.0405802726745605, "best_so_far": -0.0064347474835813046}
+{"call": 23620, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2o1", "score": -1.0865962505340576, "best_so_far": -0.0064347474835813046}
+{"call": 23621, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2o1", "score": -1.0211341381072998, "best_so_far": -0.0064347474835813046}
+{"call": 23622, "smiles": "O=C(NCc1ccc(Br)cc1)c1cc2ccc(F)cc2o1", "score": -1.0130232572555542, "best_so_far": -0.0064347474835813046}
+{"call": 23623, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -1.0114314556121826, "best_so_far": -0.0064347474835813046}
+{"call": 23624, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8455051183700562, "best_so_far": -0.0064347474835813046}
+{"call": 23625, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1396580934524536, "best_so_far": -0.0064347474835813046}
+{"call": 23626, "smiles": "Nc1ccccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0392086505889893, "best_so_far": -0.0064347474835813046}
+{"call": 23627, "smiles": "Nc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c(F)c1", "score": -0.9870401620864868, "best_so_far": -0.0064347474835813046}
+{"call": 23628, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H](c2ccccc2)C1", "score": -0.9761546850204468, "best_so_far": -0.0064347474835813046}
+{"call": 23629, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9786550402641296, "best_so_far": -0.0064347474835813046}
+{"call": 23630, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9116142988204956, "best_so_far": -0.0064347474835813046}
+{"call": 23631, "smiles": "O=C(NC1CCCC1)c1ccc(-c2nc3ccccc3[nH]2)cc1", "score": -1.1033092737197876, "best_so_far": -0.0064347474835813046}
+{"call": 23632, "smiles": "O=C(Nc1ccc(C2CCCC2)cc1)c1cc2ccccc2s1", "score": -1.03267502784729, "best_so_far": -0.0064347474835813046}
+{"call": 23633, "smiles": "CC1(C)CCC(NC(=O)c2ccc(C3CCCC3)cc2)C1", "score": -1.5114052295684814, "best_so_far": -0.0064347474835813046}
+{"call": 23634, "smiles": "O=C(Nc1ccc(C2CCCC2)cc1)[C@H]1CCC(F)(F)C1", "score": -1.1596882343292236, "best_so_far": -0.0064347474835813046}
+{"call": 23635, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1O", "score": -0.943718433380127, "best_so_far": -0.0064347474835813046}
+{"call": 23636, "smiles": "Cc1ccc(NC(=O)c2cccc(C3CCCCC3)c2)c(Br)c1", "score": -0.8974854350090027, "best_so_far": -0.0064347474835813046}
+{"call": 23637, "smiles": "O=C(Nc1ccc(Br)cc1O)N1CCCC[C@@H]1C1CCCCC1", "score": -0.8870317339897156, "best_so_far": -0.0064347474835813046}
+{"call": 23638, "smiles": "Cc1cc(O)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.0821552276611328, "best_so_far": -0.0064347474835813046}
+{"call": 23639, "smiles": "Cc1ccc(NC(=O)N2CC[NH2+]C[C@H]2C(C)(C)C)c(Br)c1", "score": -0.7932755947113037, "best_so_far": -0.0064347474835813046}
+{"call": 23640, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCCC[C@H]1C(C)(C)C", "score": -0.8294519186019897, "best_so_far": -0.0064347474835813046}
+{"call": 23641, "smiles": "Cc1cc(I)ccc1NC(=O)c1ccc(C(C)(C)C)nc1", "score": -0.7678638696670532, "best_so_far": -0.0064347474835813046}
+{"call": 23642, "smiles": "Cc1cc(O)ccc1NC(=O)[C@H]1CCCO[C@@H]1C(C)(C)C", "score": -1.1933883428573608, "best_so_far": -0.0064347474835813046}
+{"call": 23643, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccccc1C(F)(F)F", "score": -0.9387810230255127, "best_so_far": -0.0064347474835813046}
+{"call": 23644, "smiles": "O=C(Nc1ccccc1C(F)(F)F)c1ccc(F)cc1Br", "score": -0.6622658371925354, "best_so_far": -0.0064347474835813046}
+{"call": 23645, "smiles": "Cc1ccc(C(=O)Nc2ccccc2C(F)(F)F)c(Cl)c1", "score": -0.7923142910003662, "best_so_far": -0.0064347474835813046}
+{"call": 23646, "smiles": "O=C(Nc1ncccc1C(F)(F)F)c1ccc(F)cc1F", "score": -0.6769064664840698, "best_so_far": -0.0064347474835813046}
+{"call": 23647, "smiles": "Nc1cc(Br)ccc1C(=O)Nc1ncccc1C(F)(F)F", "score": -0.6080163717269897, "best_so_far": -0.0064347474835813046}
+{"call": 23648, "smiles": "O=C(Nc1ccccc1C(F)(F)F)c1ccc(O)cc1O", "score": -1.120935082435608, "best_so_far": -0.0064347474835813046}
+{"call": 23649, "smiles": "Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)c(C)c1", "score": -1.0116994380950928, "best_so_far": -0.0064347474835813046}
+{"call": 23650, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccccc1C(F)(F)F", "score": -0.8505396246910095, "best_so_far": -0.0064347474835813046}
+{"call": 23651, "smiles": "Cc1cc(C(=O)NCc2cc3ccccc3s2)ccc1Cl", "score": -0.8689517378807068, "best_so_far": -0.0064347474835813046}
+{"call": 23652, "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccc(F)c(Br)c1", "score": -0.736390233039856, "best_so_far": -0.0064347474835813046}
+{"call": 23653, "smiles": "O=C(NCc1cc2ccccc2o1)c1ccc(F)c(F)c1", "score": -1.175403356552124, "best_so_far": -0.0064347474835813046}
+{"call": 23654, "smiles": "O=C(NCc1nc2ccccc2o1)c1ccc(F)c(F)c1", "score": -1.077510118484497, "best_so_far": -0.0064347474835813046}
+{"call": 23655, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0833848714828491, "best_so_far": -0.0064347474835813046}
+{"call": 23656, "smiles": "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8598060607910156, "best_so_far": -0.0064347474835813046}
+{"call": 23657, "smiles": "O=C(c1ncccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9792878031730652, "best_so_far": -0.0064347474835813046}
+{"call": 23658, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1341619491577148, "best_so_far": -0.0064347474835813046}
+{"call": 23659, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@@H]2C2CCCCC2)c(C)c1", "score": -0.9921014308929443, "best_so_far": -0.0064347474835813046}
+{"call": 23660, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCCC[C@H]1C1CCCCC1", "score": -0.8379953503608704, "best_so_far": -0.0064347474835813046}
+{"call": 23661, "smiles": "Cc1ccc(Cl)c(NC(=O)N2CCCC[C@H]2C2CCCCC2)c1", "score": -0.8427565097808838, "best_so_far": -0.0064347474835813046}
+{"call": 23662, "smiles": "Cc1cncc(Cl)c1NC(=O)N1CCCC[C@H]1C1CCCCC1", "score": -0.7560177445411682, "best_so_far": -0.0064347474835813046}
+{"call": 23663, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1cccc(C2CCCCC2)c1", "score": -0.8082537651062012, "best_so_far": -0.0064347474835813046}
+{"call": 23664, "smiles": "Cc1ccc(Br)cc1NC(=O)c1cccc(C2CCCCC2)c1", "score": -0.9228575825691223, "best_so_far": -0.0064347474835813046}
+{"call": 23665, "smiles": "Cc1cc(O)ccc1NC(=O)c1cccc(C2CCCCC2)c1", "score": -1.2004621028900146, "best_so_far": -0.0064347474835813046}
+{"call": 23666, "smiles": "Cc1ccc(NC(=O)c2cccc(C3CCCCC3)c2)c(Cl)c1", "score": -0.9558789730072021, "best_so_far": -0.0064347474835813046}
+{"call": 23667, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.873039186000824, "best_so_far": -0.0064347474835813046}
+{"call": 23668, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.0796982049942017, "best_so_far": -0.0064347474835813046}
+{"call": 23669, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@H](c2ccccc2)C1", "score": -0.9073854684829712, "best_so_far": -0.0064347474835813046}
+{"call": 23670, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -1.0313458442687988, "best_so_far": -0.0064347474835813046}
+{"call": 23671, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)nc1", "score": -1.1892368793487549, "best_so_far": -0.0064347474835813046}
+{"call": 23672, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8869102001190186, "best_so_far": -0.0064347474835813046}
+{"call": 23673, "smiles": "CC1(C)C[C@H](NC(=O)CCOc2cccc(Br)c2)CCO1", "score": -1.4969655275344849, "best_so_far": -0.0064347474835813046}
+{"call": 23674, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCNC2=O)cc1", "score": -1.4817975759506226, "best_so_far": -0.0064347474835813046}
+{"call": 23675, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0458351373672485, "best_so_far": -0.0064347474835813046}
+{"call": 23676, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8485885262489319, "best_so_far": -0.0064347474835813046}
+{"call": 23677, "smiles": "Cc1ccc(COc2ccc(N3CCN(C)CC3)cc2)cc1", "score": -1.527380108833313, "best_so_far": -0.0064347474835813046}
+{"call": 23678, "smiles": "OC(COc1ccc(-n2cccn2)cc1)=NCc1ccccc1", "score": -1.5116232633590698, "best_so_far": -0.0064347474835813046}
+{"call": 23679, "smiles": "Nc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(F)c1", "score": -0.984221875667572, "best_so_far": -0.0064347474835813046}
+{"call": 23680, "smiles": "Cc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.148807168006897, "best_so_far": -0.0064347474835813046}
+{"call": 23681, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2Cl)C1)c1ccc(O)cn1", "score": -1.004906415939331, "best_so_far": -0.0064347474835813046}
+{"call": 23682, "smiles": "CC1(C)CC(CNC(=O)CCc2cccc(O)c2)C1", "score": -1.618233323097229, "best_so_far": -0.0064347474835813046}
+{"call": 23683, "smiles": "Cc1cc(F)ccc1C(=O)NC[C@H]1CCS(=O)(=O)C1", "score": -1.3872414827346802, "best_so_far": -0.0064347474835813046}
+{"call": 23684, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0277581214904785, "best_so_far": -0.0064347474835813046}
+{"call": 23685, "smiles": "COC(=O)c1ccc(C(=O)N2CCC3(CCCC3)CC2)cc1", "score": -1.386474370956421, "best_so_far": -0.0064347474835813046}
+{"call": 23686, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](C[C@H]2CCCCO2)CC1", "score": -1.1786617040634155, "best_so_far": -0.0064347474835813046}
+{"call": 23687, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0536197423934937, "best_so_far": -0.0064347474835813046}
+{"call": 23688, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.2200816869735718, "best_so_far": -0.0064347474835813046}
+{"call": 23689, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.1404705047607422, "best_so_far": -0.0064347474835813046}
+{"call": 23690, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc12", "score": -0.5068691372871399, "best_so_far": -0.0064347474835813046}
+{"call": 23691, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.095699429512024, "best_so_far": -0.0064347474835813046}
+{"call": 23692, "smiles": "Cc1ccc(F)c(NC(=O)C2CCN(c3ccccc3)CC2)c1", "score": -1.02154541015625, "best_so_far": -0.0064347474835813046}
+{"call": 23693, "smiles": "CC[C@@H](C)C(=O)N[C@@H]1CCC[NH+](Cc2ccc(Br)cc2)C1", "score": -1.183931827545166, "best_so_far": -0.0064347474835813046}
+{"call": 23694, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(F)cc3)[nH]c2c1", "score": -1.1098763942718506, "best_so_far": -0.0064347474835813046}
+{"call": 23695, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9811582565307617, "best_so_far": -0.0064347474835813046}
+{"call": 23696, "smiles": "Cc1nocc1NC(=O)[C@@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.9996528625488281, "best_so_far": -0.0064347474835813046}
+{"call": 23697, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Br)cc2)no1", "score": -1.116141676902771, "best_so_far": -0.0064347474835813046}
+{"call": 23698, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1324273347854614, "best_so_far": -0.0064347474835813046}
+{"call": 23699, "smiles": "O=C(CN1CCCC1=O)Nc1ccccc1-c1ccccc1", "score": -1.452896237373352, "best_so_far": -0.0064347474835813046}
+{"call": 23700, "smiles": "C[NH+]1CCC[C@H](NC(=O)c2ccc(-c3ccc(F)cc3)cc2)C1", "score": -1.0853006839752197, "best_so_far": -0.0064347474835813046}
+{"call": 23701, "smiles": "CC(C)CC(=O)Nc1ccc(Oc2cc(Cl)ncn2)cc1", "score": -1.1103326082229614, "best_so_far": -0.0064347474835813046}
+{"call": 23702, "smiles": "CN1CCN(C(=O)COc2ccccc2N2CCOCC2)CC1", "score": -1.4379876852035522, "best_so_far": -0.0064347474835813046}
+{"call": 23703, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8627094030380249, "best_so_far": -0.0064347474835813046}
+{"call": 23704, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.170982003211975, "best_so_far": -0.0064347474835813046}
+{"call": 23705, "smiles": "Nc1ccccc1CC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0077167749404907, "best_so_far": -0.0064347474835813046}
+{"call": 23706, "smiles": "CC1CC(NC(=O)N2CCC[C@H](c3ccc(Cl)cc3)C2)C1", "score": -1.088110327720642, "best_so_far": -0.0064347474835813046}
+{"call": 23707, "smiles": "O=C(N[C@H]1CCCN(c2ncccc2F)C1)c1ccc(Cl)cc1", "score": -0.9081575870513916, "best_so_far": -0.0064347474835813046}
+{"call": 23708, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9318047165870667, "best_so_far": -0.0064347474835813046}
+{"call": 23709, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1", "score": -1.0816458463668823, "best_so_far": -0.0064347474835813046}
+{"call": 23710, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.8414148092269897, "best_so_far": -0.0064347474835813046}
+{"call": 23711, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2cccc(F)c2)[nH]1", "score": -1.3491690158843994, "best_so_far": -0.0064347474835813046}
+{"call": 23712, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.8686124682426453, "best_so_far": -0.0064347474835813046}
+{"call": 23713, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.1761283874511719, "best_so_far": -0.0064347474835813046}
+{"call": 23714, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8585298657417297, "best_so_far": -0.0064347474835813046}
+{"call": 23715, "smiles": "O=C(NC[C@H]1CCC2(CCOCC2)O1)c1ccc(Cl)cn1", "score": -1.5013608932495117, "best_so_far": -0.0064347474835813046}
+{"call": 23716, "smiles": "Nc1ccc(O)c(NC(=O)c2ccc(N3CCOCC3)cc2)c1", "score": -1.2823430299758911, "best_so_far": -0.0064347474835813046}
+{"call": 23717, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.8723931908607483, "best_so_far": -0.0064347474835813046}
+{"call": 23718, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC(c2ccccc2)CC1", "score": -0.9735357761383057, "best_so_far": -0.0064347474835813046}
+{"call": 23719, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCOCC3)CC2)c(F)c1", "score": -1.0618010759353638, "best_so_far": -0.0064347474835813046}
+{"call": 23720, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(C2CCOCC2)cc1", "score": -1.0921648740768433, "best_so_far": -0.0064347474835813046}
+{"call": 23721, "smiles": "Cc1ccc(C2CCOCC2)c(NCc2ccc(Br)cc2)n1", "score": -0.9832969903945923, "best_so_far": -0.0064347474835813046}
+{"call": 23722, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1CC1CCOCC1", "score": -1.2498594522476196, "best_so_far": -0.0064347474835813046}
+{"call": 23723, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.217483639717102, "best_so_far": -0.0064347474835813046}
+{"call": 23724, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.8349860310554504, "best_so_far": -0.0064347474835813046}
+{"call": 23725, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.2249634265899658, "best_so_far": -0.0064347474835813046}
+{"call": 23726, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9202993512153625, "best_so_far": -0.0064347474835813046}
+{"call": 23727, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)s1", "score": -1.0753670930862427, "best_so_far": -0.0064347474835813046}
+{"call": 23728, "smiles": "Nc1ccc(NC(=O)c2cccc(-c3ccccc3)c2)c(Cl)c1", "score": -0.988048791885376, "best_so_far": -0.0064347474835813046}
+{"call": 23729, "smiles": "Cc1cccc(-n2nccc2NC(=O)c2ccc(Br)s2)c1", "score": -0.9219503402709961, "best_so_far": -0.0064347474835813046}
+{"call": 23730, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.040499210357666, "best_so_far": -0.0064347474835813046}
+{"call": 23731, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2cc(F)ccc2s1", "score": -0.9257897138595581, "best_so_far": -0.0064347474835813046}
+{"call": 23732, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9437127113342285, "best_so_far": -0.0064347474835813046}
+{"call": 23733, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.272794246673584, "best_so_far": -0.0064347474835813046}
+{"call": 23734, "smiles": "O=C(NC[C@@H](O)Cc1cccc(Br)c1)c1ccc(O)cc1", "score": -1.4016753435134888, "best_so_far": -0.0064347474835813046}
+{"call": 23735, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1ccc(-c2cccc(Br)c2)nc1", "score": -0.906625509262085, "best_so_far": -0.0064347474835813046}
+{"call": 23736, "smiles": "O=C(NC1CCN(c2cccc(O)c2)CC1)c1ccccc1F", "score": -1.0832867622375488, "best_so_far": -0.0064347474835813046}
+{"call": 23737, "smiles": "Cc1cccc(NC(=O)c2cccc(-c3ccccc3)c2)c1C", "score": -1.0784931182861328, "best_so_far": -0.0064347474835813046}
+{"call": 23738, "smiles": "Bc1cccc(CNC(=O)c2ccc3c(c2)OCCO3)c1", "score": -1.3237648010253906, "best_so_far": -0.0064347474835813046}
+{"call": 23739, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "score": -0.8539026975631714, "best_so_far": -0.0064347474835813046}
+{"call": 23740, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.8741381168365479, "best_so_far": -0.0064347474835813046}
+{"call": 23741, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.034825325012207, "best_so_far": -0.0064347474835813046}
+{"call": 23742, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0390511751174927, "best_so_far": -0.0064347474835813046}
+{"call": 23743, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[C@@H]2CCC[C@H]2C1", "score": -0.7736278772354126, "best_so_far": -0.0064347474835813046}
+{"call": 23744, "smiles": "O=C1C[C@H](C(=O)Nc2ccc(C3CCCCC3)cc2)CCN1", "score": -1.2764335870742798, "best_so_far": -0.0064347474835813046}
+{"call": 23745, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.868815004825592, "best_so_far": -0.0064347474835813046}
+{"call": 23746, "smiles": "O=C(Nc1ccc(C(F)(F)C(F)F)cc1)C1CCCCC1", "score": -0.9873126149177551, "best_so_far": -0.0064347474835813046}
+{"call": 23747, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0468227863311768, "best_so_far": -0.0064347474835813046}
+{"call": 23748, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.061150074005127, "best_so_far": -0.0064347474835813046}
+{"call": 23749, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Br)cc2)C1", "score": -1.0836740732192993, "best_so_far": -0.0064347474835813046}
+{"call": 23750, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.9587991833686829, "best_so_far": -0.0064347474835813046}
+{"call": 23751, "smiles": "Nc1cc(F)ccc1C(=O)N[C@H]1CCCC[C@H]1c1ccccc1", "score": -0.9036543369293213, "best_so_far": -0.0064347474835813046}
+{"call": 23752, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.272696852684021, "best_so_far": -0.0064347474835813046}
+{"call": 23753, "smiles": "Cn1cc(NC(=O)c2ccoc2-c2ccc(F)cc2)cn1", "score": -1.2753671407699585, "best_so_far": -0.0064347474835813046}
+{"call": 23754, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)s1", "score": -1.017684817314148, "best_so_far": -0.0064347474835813046}
+{"call": 23755, "smiles": "O=C(Nc1ccccc1Cl)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8862378597259521, "best_so_far": -0.0064347474835813046}
+{"call": 23756, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2cccc(F)c2)C1", "score": -0.9245678186416626, "best_so_far": -0.0064347474835813046}
+{"call": 23757, "smiles": "O=C(Nc1ccc(Br)cc1F)[C@H]1CCC[C@@H](c2ccccc2)C1", "score": -0.8284983038902283, "best_so_far": -0.0064347474835813046}
+{"call": 23758, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(O)c1", "score": -1.1410318613052368, "best_so_far": -0.0064347474835813046}
+{"call": 23759, "smiles": "Cc1ccc([O-])c(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c1", "score": -1.1175334453582764, "best_so_far": -0.0064347474835813046}
+{"call": 23760, "smiles": "O=C(Nc1ccccc1O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0746334791183472, "best_so_far": -0.0064347474835813046}
+{"call": 23761, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.8882349133491516, "best_so_far": -0.0064347474835813046}
+{"call": 23762, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -0.8864209055900574, "best_so_far": -0.0064347474835813046}
+{"call": 23763, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9696670770645142, "best_so_far": -0.0064347474835813046}
+{"call": 23764, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8682611584663391, "best_so_far": -0.0064347474835813046}
+{"call": 23765, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9343370795249939, "best_so_far": -0.0064347474835813046}
+{"call": 23766, "smiles": "C[NH+]1CCC(NC(=O)C2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.1134837865829468, "best_so_far": -0.0064347474835813046}
+{"call": 23767, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8123258352279663, "best_so_far": -0.0064347474835813046}
+{"call": 23768, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCc2[nH]ccc2C1", "score": -0.8465010523796082, "best_so_far": -0.0064347474835813046}
+{"call": 23769, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8144134879112244, "best_so_far": -0.0064347474835813046}
+{"call": 23770, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8144387006759644, "best_so_far": -0.0064347474835813046}
+{"call": 23771, "smiles": "O=C(Nc1cc(F)ccc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -1.0312259197235107, "best_so_far": -0.0064347474835813046}
+{"call": 23772, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@H]1CCCN(c2ccccc2)C1", "score": -0.9736601710319519, "best_so_far": -0.0064347474835813046}
+{"call": 23773, "smiles": "O=C(Nc1ccc(Cl)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.8731527924537659, "best_so_far": -0.0064347474835813046}
+{"call": 23774, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -1.0508623123168945, "best_so_far": -0.0064347474835813046}
+{"call": 23775, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9090666174888611, "best_so_far": -0.0064347474835813046}
+{"call": 23776, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)nc2)CC1", "score": -0.9974108934402466, "best_so_far": -0.0064347474835813046}
+{"call": 23777, "smiles": "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9634556174278259, "best_so_far": -0.0064347474835813046}
+{"call": 23778, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9734169244766235, "best_so_far": -0.0064347474835813046}
+{"call": 23779, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.1078805923461914, "best_so_far": -0.0064347474835813046}
+{"call": 23780, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9649744033813477, "best_so_far": -0.0064347474835813046}
+{"call": 23781, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8742693066596985, "best_so_far": -0.0064347474835813046}
+{"call": 23782, "smiles": "Cc1ccc(N2CCN(C(=O)NCC(C)(C)O)CC2)cc1", "score": -1.4987045526504517, "best_so_far": -0.0064347474835813046}
+{"call": 23783, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8407959342002869, "best_so_far": -0.0064347474835813046}
+{"call": 23784, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCc2sccc2C1", "score": -0.7715155482292175, "best_so_far": -0.0064347474835813046}
+{"call": 23785, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCC(F)(F)C1", "score": -1.0072001218795776, "best_so_far": -0.0064347474835813046}
+{"call": 23786, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCc2ncsc2C1", "score": -0.6551796793937683, "best_so_far": -0.0064347474835813046}
+{"call": 23787, "smiles": "O=C(c1ccc(O)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2069976329803467, "best_so_far": -0.0064347474835813046}
+{"call": 23788, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9625822901725769, "best_so_far": -0.0064347474835813046}
+{"call": 23789, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3)CC2)c(F)c1", "score": -1.1030921936035156, "best_so_far": -0.0064347474835813046}
+{"call": 23790, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0442535877227783, "best_so_far": -0.0064347474835813046}
+{"call": 23791, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9601007103919983, "best_so_far": -0.0064347474835813046}
+{"call": 23792, "smiles": "Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0209991931915283, "best_so_far": -0.0064347474835813046}
+{"call": 23793, "smiles": "O=C(Nc1ncccc1F)[C@@H]1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8221029043197632, "best_so_far": -0.0064347474835813046}
+{"call": 23794, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9335558414459229, "best_so_far": -0.0064347474835813046}
+{"call": 23795, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.9875691533088684, "best_so_far": -0.0064347474835813046}
+{"call": 23796, "smiles": "Nc1ccc(N2CCC[C@H](C(=O)Nc3ccccc3F)C2)cc1", "score": -0.9735072255134583, "best_so_far": -0.0064347474835813046}
+{"call": 23797, "smiles": "Cc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9859436750411987, "best_so_far": -0.0064347474835813046}
+{"call": 23798, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9779285192489624, "best_so_far": -0.0064347474835813046}
+{"call": 23799, "smiles": "O=C(Nc1ccc(Cl)nn1)c1ccc(CC(F)(F)F)cc1", "score": -0.818115234375, "best_so_far": -0.0064347474835813046}
+{"call": 23800, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9500744938850403, "best_so_far": -0.0064347474835813046}
+{"call": 23801, "smiles": "C[C@H](C(=O)NCc1ccccc1)C(C)(C)c1ccccc1", "score": -1.5205155611038208, "best_so_far": -0.0064347474835813046}
+{"call": 23802, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.3006500005722046, "best_so_far": -0.0064347474835813046}
+{"call": 23803, "smiles": "Cc1cc(I)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0153391361236572, "best_so_far": -0.0064347474835813046}
+{"call": 23804, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(I)c3)CC2)cc1", "score": -1.0786681175231934, "best_so_far": -0.0064347474835813046}
+{"call": 23805, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5678028464317322, "best_so_far": -0.0064347474835813046}
+{"call": 23806, "smiles": "CN1CCN(c2ccc(OCc3ccc(Cl)cc3)cc2)CC1", "score": -1.266525149345398, "best_so_far": -0.0064347474835813046}
+{"call": 23807, "smiles": "Cc1ccc(C(=O)NC2CC(c3cccc(Cl)c3)C2)nc1", "score": -0.9995534420013428, "best_so_far": -0.0064347474835813046}
+{"call": 23808, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1O", "score": -1.0421446561813354, "best_so_far": -0.0064347474835813046}
+{"call": 23809, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.4850525856018066, "best_so_far": -0.0064347474835813046}
+{"call": 23810, "smiles": "O=C(NC1(c2ccc(Br)cc2)COC1)c1ccc(F)cc1", "score": -1.2375355958938599, "best_so_far": -0.0064347474835813046}
+{"call": 23811, "smiles": "Cn1cc(-c2ocnc2C(=O)Nc2ccc(Br)cc2)cn1", "score": -0.9939666390419006, "best_so_far": -0.0064347474835813046}
+{"call": 23812, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.10374915599823, "best_so_far": -0.0064347474835813046}
+{"call": 23813, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.2215410470962524, "best_so_far": -0.0064347474835813046}
+{"call": 23814, "smiles": "OC(=NCc1ccc(O)cc1)[C@H]1CC[NH+](Cc2ccc(F)cc2)C1", "score": -1.2043899297714233, "best_so_far": -0.0064347474835813046}
+{"call": 23815, "smiles": "C[NH+]1CCC(CNC(=O)N2CCOC3(CCCC3)C2)CC1", "score": -1.5582642555236816, "best_so_far": -0.0064347474835813046}
+{"call": 23816, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.093092441558838, "best_so_far": -0.0064347474835813046}
+{"call": 23817, "smiles": "O=C([O-])[C@@H]1CCN(C(=O)Nc2ccc3c(c2)CCC3)C1", "score": -1.174122929573059, "best_so_far": -0.0064347474835813046}
+{"call": 23818, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2746039628982544, "best_so_far": -0.0064347474835813046}
+{"call": 23819, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1Br", "score": -0.8974907994270325, "best_so_far": -0.0064347474835813046}
+{"call": 23820, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -1.0760527849197388, "best_so_far": -0.0064347474835813046}
+{"call": 23821, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.245827078819275, "best_so_far": -0.0064347474835813046}
+{"call": 23822, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3864604234695435, "best_so_far": -0.0064347474835813046}
+{"call": 23823, "smiles": "Cc1ccc([C@@H](O)CNC(=O)c2ccc(Br)cc2C)cc1", "score": -1.0441274642944336, "best_so_far": -0.0064347474835813046}
+{"call": 23824, "smiles": "Cc1cc(Br)ccc1NC(=O)NCc1ccon1", "score": -1.4315249919891357, "best_so_far": -0.0064347474835813046}
+{"call": 23825, "smiles": "O=C1CCCc2cc(CNCc3ccccc3)ccc2N1", "score": -1.3786729574203491, "best_so_far": -0.0064347474835813046}
+{"call": 23826, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9760087132453918, "best_so_far": -0.0064347474835813046}
+{"call": 23827, "smiles": "Fc1ccc(N2CCC(NCC3CCCCC3)CC2)cc1Cl", "score": -0.9077684879302979, "best_so_far": -0.0064347474835813046}
+{"call": 23828, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.023062825202942, "best_so_far": -0.0064347474835813046}
+{"call": 23829, "smiles": "C[NH+]1CCC(NC(=O)c2ccc(CC(C)(C)O)cc2)CC1", "score": -1.5687994956970215, "best_so_far": -0.0064347474835813046}
+{"call": 23830, "smiles": "O=C(O)c1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.0526098012924194, "best_so_far": -0.0064347474835813046}
+{"call": 23831, "smiles": "O=C1CCc2cc(C(=O)N3CCC(c4ccccc4)CC3)ccc2N1", "score": -0.8439610600471497, "best_so_far": -0.0064347474835813046}
+{"call": 23832, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)c1", "score": -0.6236050724983215, "best_so_far": -0.0064347474835813046}
+{"call": 23833, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3316257894039154, "best_so_far": -0.0064347474835813046}
+{"call": 23834, "smiles": "CC(C)[NH+]1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.1773278713226318, "best_so_far": -0.0064347474835813046}
+{"call": 23835, "smiles": "COc1ccc(C(=O)NC[C@@H]2CC[C@@H](O)C2)cc1", "score": -1.62982177734375, "best_so_far": -0.0064347474835813046}
+{"call": 23836, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9947642087936401, "best_so_far": -0.0064347474835813046}
+{"call": 23837, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccc(C)s3)n2)cc1", "score": -1.0845441818237305, "best_so_far": -0.0064347474835813046}
+{"call": 23838, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(CC(C)(C)O)cc2)C1", "score": -1.5253441333770752, "best_so_far": -0.0064347474835813046}
+{"call": 23839, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(Br)ccc1Br", "score": -0.86204993724823, "best_so_far": -0.0064347474835813046}
+{"call": 23840, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(I)cc1", "score": -1.0333586931228638, "best_so_far": -0.0064347474835813046}
+{"call": 23841, "smiles": "CC(C)Cc1ccc(C(=O)NC2COc3ccccc3C2)cc1", "score": -1.3230807781219482, "best_so_far": -0.0064347474835813046}
+{"call": 23842, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1749382019042969, "best_so_far": -0.0064347474835813046}
+{"call": 23843, "smiles": "CC(C)(C(=O)NC[C@H]1CCCC(F)(F)C1)C1CCOCC1", "score": -1.2438687086105347, "best_so_far": -0.0064347474835813046}
+{"call": 23844, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.290500521659851, "best_so_far": -0.0064347474835813046}
+{"call": 23845, "smiles": "Cn1cc(C(=O)NC[C@H]2CCC[NH+](C)C2)c2ccccc21", "score": -1.0931984186172485, "best_so_far": -0.0064347474835813046}
+{"call": 23846, "smiles": "Clc1ccc(C[NH+]2CCC(Oc3ccc(Br)cc3)CC2)cc1", "score": -1.1956641674041748, "best_so_far": -0.0064347474835813046}
+{"call": 23847, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.83570796251297, "best_so_far": -0.0064347474835813046}
+{"call": 23848, "smiles": "C[NH+]1CCC([NH+]2CCN(C(=O)NC3CCCCCC3)CC2)CC1", "score": -1.3861896991729736, "best_so_far": -0.0064347474835813046}
+{"call": 23849, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0627272129058838, "best_so_far": -0.0064347474835813046}
+{"call": 23850, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cn1", "score": -0.956808865070343, "best_so_far": -0.0064347474835813046}
+{"call": 23851, "smiles": "Cn1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)c1", "score": -1.1913305521011353, "best_so_far": -0.0064347474835813046}
+{"call": 23852, "smiles": "CC1(C)CN(C(=O)NC[C@H]2COC3(CC3)C2)CCO1", "score": -1.6571965217590332, "best_so_far": -0.0064347474835813046}
+{"call": 23853, "smiles": "Nc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.048538088798523, "best_so_far": -0.0064347474835813046}
+{"call": 23854, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2003934383392334, "best_so_far": -0.0064347474835813046}
+{"call": 23855, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.1480507850646973, "best_so_far": -0.0064347474835813046}
+{"call": 23856, "smiles": "Cn1cc(COc2ccc(N3C[C@@H](F)CC3=O)cc2)cn1", "score": -1.2040736675262451, "best_so_far": -0.0064347474835813046}
+{"call": 23857, "smiles": "Cn1cc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cn1", "score": -1.2533128261566162, "best_so_far": -0.0064347474835813046}
+{"call": 23858, "smiles": "Cn1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cn1", "score": -1.1750954389572144, "best_so_far": -0.0064347474835813046}
+{"call": 23859, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2cccc(Cl)c2)cn1", "score": -1.007848858833313, "best_so_far": -0.0064347474835813046}
+{"call": 23860, "smiles": "CC[NH+]1CCC[C@@H](C(=O)N2CCN(c3cccc(F)c3)CC2)C1", "score": -0.9925023913383484, "best_so_far": -0.0064347474835813046}
+{"call": 23861, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1cccc(F)c1", "score": -1.2766077518463135, "best_so_far": -0.0064347474835813046}
+{"call": 23862, "smiles": "O=C(c1cccc(O)c1)N1CCC[C@H](Cc2ccccc2F)C1", "score": -1.2121367454528809, "best_so_far": -0.0064347474835813046}
+{"call": 23863, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCCC[C@]2(CC[NH2+]C2)C1", "score": -0.9877722263336182, "best_so_far": -0.0064347474835813046}
+{"call": 23864, "smiles": "O=CN1CCN(c2ccc(F)cc2)CC1", "score": -1.6922383308410645, "best_so_far": -0.0064347474835813046}
+{"call": 23865, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5326504707336426, "best_so_far": -0.0064347474835813046}
+{"call": 23866, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6704609394073486, "best_so_far": -0.0064347474835813046}
+{"call": 23867, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.2891845405101776, "best_so_far": -0.0064347474835813046}
+{"call": 23868, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(O)c4)CC3)ccc2c1", "score": -0.6358264684677124, "best_so_far": -0.0064347474835813046}
+{"call": 23869, "smiles": "O=C(c1ccc2ccc(O)nc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.5923746824264526, "best_so_far": -0.0064347474835813046}
+{"call": 23870, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21", "score": -0.5163400769233704, "best_so_far": -0.0064347474835813046}
+{"call": 23871, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0834887027740479, "best_so_far": -0.0064347474835813046}
+{"call": 23872, "smiles": "C[C@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.082056999206543, "best_so_far": -0.0064347474835813046}
+{"call": 23873, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.039542555809021, "best_so_far": -0.0064347474835813046}
+{"call": 23874, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1", "score": -0.8442830443382263, "best_so_far": -0.0064347474835813046}
+{"call": 23875, "smiles": "O=C(c1ccc(Br)cc1O)N1CCC(Cc2ccccc2)CC1", "score": -1.0160106420516968, "best_so_far": -0.0064347474835813046}
+{"call": 23876, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(CCc2ccccc2)CC1", "score": -1.3670275211334229, "best_so_far": -0.0064347474835813046}
+{"call": 23877, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.101597785949707, "best_so_far": -0.0064347474835813046}
+{"call": 23878, "smiles": "O=C(c1ccc(Cl)nc1)N1CCC(CCc2ccccc2)CC1", "score": -1.1123971939086914, "best_so_far": -0.0064347474835813046}
+{"call": 23879, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@@H](C)O1", "score": -1.5034050941467285, "best_so_far": -0.0064347474835813046}
+{"call": 23880, "smiles": "CC(C)c1ccc(C[NH+]2C[C@H](O)C[C@H]2c2ccccc2)cc1", "score": -1.4433763027191162, "best_so_far": -0.0064347474835813046}
+{"call": 23881, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.6908177137374878, "best_so_far": -0.0064347474835813046}
+{"call": 23882, "smiles": "Oc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1O", "score": -1.4582198858261108, "best_so_far": -0.0064347474835813046}
+{"call": 23883, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)cc1", "score": -1.0051673650741577, "best_so_far": -0.0064347474835813046}
+{"call": 23884, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9977043271064758, "best_so_far": -0.0064347474835813046}
+{"call": 23885, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.8259989619255066, "best_so_far": -0.0064347474835813046}
+{"call": 23886, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCC[C@H](c2ccccc2)C1", "score": -1.0750267505645752, "best_so_far": -0.0064347474835813046}
+{"call": 23887, "smiles": "O=C([C@@H]1CCOC2(CCCCC2)C1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9802100658416748, "best_so_far": -0.0064347474835813046}
+{"call": 23888, "smiles": "O=C(c1cccc(F)c1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.155673861503601, "best_so_far": -0.0064347474835813046}
+{"call": 23889, "smiles": "O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CCOC2(CC[NH2+]CC2)C1", "score": -1.0193027257919312, "best_so_far": -0.0064347474835813046}
+{"call": 23890, "smiles": "CCN1CCN(C(=O)[C@H]2CCCN(c3cccc(F)c3)C2)CC1", "score": -1.0217472314834595, "best_so_far": -0.0064347474835813046}
+{"call": 23891, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1Br", "score": -0.8947279453277588, "best_so_far": -0.0064347474835813046}
+{"call": 23892, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0273118019104004, "best_so_far": -0.0064347474835813046}
+{"call": 23893, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCOCC2)cc1", "score": -0.95460444688797, "best_so_far": -0.0064347474835813046}
+{"call": 23894, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1", "score": -1.0779085159301758, "best_so_far": -0.0064347474835813046}
+{"call": 23895, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3cccc(F)c3)CC2)c(F)c1", "score": -0.46353933215141296, "best_so_far": -0.0064347474835813046}
+{"call": 23896, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.34390226006507874, "best_so_far": -0.0064347474835813046}
+{"call": 23897, "smiles": "Cc1cccc(N2CCN(C(=O)c3c(C)cc(F)cc3F)CC2)c1", "score": -0.6082345247268677, "best_so_far": -0.0064347474835813046}
+{"call": 23898, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c(C)cc1F", "score": -0.5183435678482056, "best_so_far": -0.0064347474835813046}
+{"call": 23899, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.39152345061302185, "best_so_far": -0.0064347474835813046}
+{"call": 23900, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5319905281066895, "best_so_far": -0.0064347474835813046}
+{"call": 23901, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4cccc(N)c4)CC3)cc2n1", "score": -0.5410668253898621, "best_so_far": -0.0064347474835813046}
+{"call": 23902, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5329658389091492, "best_so_far": -0.0064347474835813046}
+{"call": 23903, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.49317821860313416, "best_so_far": -0.0064347474835813046}
+{"call": 23904, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3914021849632263, "best_so_far": -0.0064347474835813046}
+{"call": 23905, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46083495020866394, "best_so_far": -0.0064347474835813046}
+{"call": 23906, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5851151943206787, "best_so_far": -0.0064347474835813046}
+{"call": 23907, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.6527690887451172, "best_so_far": -0.0064347474835813046}
+{"call": 23908, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2n1", "score": -0.4110061824321747, "best_so_far": -0.0064347474835813046}
+{"call": 23909, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.5403070449829102, "best_so_far": -0.0064347474835813046}
+{"call": 23910, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.42368966341018677, "best_so_far": -0.0064347474835813046}
+{"call": 23911, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2n1", "score": -0.41634654998779297, "best_so_far": -0.0064347474835813046}
+{"call": 23912, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.8180947303771973, "best_so_far": -0.0064347474835813046}
+{"call": 23913, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1", "score": -0.4892536699771881, "best_so_far": -0.0064347474835813046}
+{"call": 23914, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.6764633655548096, "best_so_far": -0.0064347474835813046}
+{"call": 23915, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6489229798316956, "best_so_far": -0.0064347474835813046}
+{"call": 23916, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4cccnc34)CC2)cc1", "score": -0.5439037680625916, "best_so_far": -0.0064347474835813046}
+{"call": 23917, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34926578402519226, "best_so_far": -0.0064347474835813046}
+{"call": 23918, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7036205530166626, "best_so_far": -0.0064347474835813046}
+{"call": 23919, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(O)cc2)CC1", "score": -1.1850157976150513, "best_so_far": -0.0064347474835813046}
+{"call": 23920, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517467975616455, "best_so_far": -0.0064347474835813046}
+{"call": 23921, "smiles": "O=C(Nc1ccc(I)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8045521378517151, "best_so_far": -0.0064347474835813046}
+{"call": 23922, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cc1", "score": -1.1030198335647583, "best_so_far": -0.0064347474835813046}
+{"call": 23923, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0933295488357544, "best_so_far": -0.0064347474835813046}
+{"call": 23924, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3cccnc3F)cc2)CC1", "score": -1.0617142915725708, "best_so_far": -0.0064347474835813046}
+{"call": 23925, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0401674509048462, "best_so_far": -0.0064347474835813046}
+{"call": 23926, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1", "score": -0.8433558940887451, "best_so_far": -0.0064347474835813046}
+{"call": 23927, "smiles": "CC(O)CN1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9185011386871338, "best_so_far": -0.0064347474835813046}
+{"call": 23928, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.4300774335861206, "best_so_far": -0.0064347474835813046}
+{"call": 23929, "smiles": "COc1ccc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)cn1", "score": -0.9681602120399475, "best_so_far": -0.0064347474835813046}
+{"call": 23930, "smiles": "O=C(Nc1cc(F)ccc1F)c1ccc(N2CCCCC2)cc1", "score": -0.9307973384857178, "best_so_far": -0.0064347474835813046}
+{"call": 23931, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.1557154655456543, "best_so_far": -0.0064347474835813046}
+{"call": 23932, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.022526741027832, "best_so_far": -0.0064347474835813046}
+{"call": 23933, "smiles": "CC1(C)C[C@@H](C[NH+]2CCN(Cc3ccccc3)CC2)CCO1", "score": -1.5694406032562256, "best_so_far": -0.0064347474835813046}
+{"call": 23934, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)n[nH]1", "score": -0.9702072143554688, "best_so_far": -0.0064347474835813046}
+{"call": 23935, "smiles": "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.43419349193573, "best_so_far": -0.0064347474835813046}
+{"call": 23936, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -0.70915287733078, "best_so_far": -0.0064347474835813046}
+{"call": 23937, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2343246936798096, "best_so_far": -0.0064347474835813046}
+{"call": 23938, "smiles": "COc1cc(N)cc(NC(=O)Cc2ccc(F)cc2)c1O", "score": -1.1134538650512695, "best_so_far": -0.0064347474835813046}
+{"call": 23939, "smiles": "CC(C)NCc1ccc(Cc2ccccc2Br)cc1", "score": -1.4858077764511108, "best_so_far": -0.0064347474835813046}
+{"call": 23940, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(Cl)c2)n[nH]1", "score": -1.0302879810333252, "best_so_far": -0.0064347474835813046}
+{"call": 23941, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.4571022987365723, "best_so_far": -0.0064347474835813046}
+{"call": 23942, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0311062335968018, "best_so_far": -0.0064347474835813046}
+{"call": 23943, "smiles": "Cc1cc(O)ccc1C[NH+]1CCN(C(=O)c2cccnc2)CC1", "score": -1.1291104555130005, "best_so_far": -0.0064347474835813046}
+{"call": 23944, "smiles": "Fc1ccc(F)c(C[NH+]2CCN(Cc3ccccc3)CC2)c1", "score": -1.2341221570968628, "best_so_far": -0.0064347474835813046}
+{"call": 23945, "smiles": "O=C(Cc1nc2ccccc2s1)NCc1ccc(Br)cc1", "score": -0.9987449645996094, "best_so_far": -0.0064347474835813046}
+{"call": 23946, "smiles": "COc1ccc(N2CCN(C(=O)[C@H]3CCC[NH+](C)C3)CC2)cc1", "score": -1.1231634616851807, "best_so_far": -0.0064347474835813046}
+{"call": 23947, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(I)cc2)CC1", "score": -0.8978216648101807, "best_so_far": -0.0064347474835813046}
+{"call": 23948, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccnc(N2CCCCC2)n1", "score": -0.7268694043159485, "best_so_far": -0.0064347474835813046}
+{"call": 23949, "smiles": "O=C(CCc1ccccc1)N1CCC(c2nc3ccc(F)cc3[nH]2)CC1", "score": -0.8033344149589539, "best_so_far": -0.0064347474835813046}
+{"call": 23950, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1665608882904053, "best_so_far": -0.0064347474835813046}
+{"call": 23951, "smiles": "Cc1ccc(F)cc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0602513551712036, "best_so_far": -0.0064347474835813046}
+{"call": 23952, "smiles": "Cc1ccc(C(=O)NC[C@@H]2CC23CCCC3)nc1C", "score": -1.1478365659713745, "best_so_far": -0.0064347474835813046}
+{"call": 23953, "smiles": "Oc1cc(OCc2ccccc2)c(-c2ccccc2)cc1F", "score": -1.407447099685669, "best_so_far": -0.0064347474835813046}
+{"call": 23954, "smiles": "c1ccc(C[C@H]2[NH+](Cc3ccccc3)CC23CCCC3)cc1", "score": -1.5542711019515991, "best_so_far": -0.0064347474835813046}
+{"call": 23955, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9649662971496582, "best_so_far": -0.0064347474835813046}
+{"call": 23956, "smiles": "O=C(NCc1nc2ccccc2s1)c1ccc(O)c(O)c1", "score": -0.9540630578994751, "best_so_far": -0.0064347474835813046}
+{"call": 23957, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1cc(-c2ccccc2)on1", "score": -1.0935170650482178, "best_so_far": -0.0064347474835813046}
+{"call": 23958, "smiles": "Cc1[nH]ccc1C(=O)N[C@@H]1CCC[NH+](CCCCC(F)(F)F)C1", "score": -0.9810195565223694, "best_so_far": -0.0064347474835813046}
+{"call": 23959, "smiles": "O=C(c1ccc2[nH]c(=O)sc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5906049609184265, "best_so_far": -0.0064347474835813046}
+{"call": 23960, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0788798332214355, "best_so_far": -0.0064347474835813046}
+{"call": 23961, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9394096732139587, "best_so_far": -0.0064347474835813046}
+{"call": 23962, "smiles": "O=C(Nc1ccc(I)cc1O)c1ccc(N2CCCCC2)cc1", "score": -0.948175311088562, "best_so_far": -0.0064347474835813046}
+{"call": 23963, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1F)C1CCCCC1", "score": -0.8665488958358765, "best_so_far": -0.0064347474835813046}
+{"call": 23964, "smiles": "Nc1ccc(F)c(C(=O)Nc2ccc(C3CCOCC3)cc2)c1", "score": -1.1303799152374268, "best_so_far": -0.0064347474835813046}
+{"call": 23965, "smiles": "O=C(NCc1ccc(F)cn1)N1CCCC2(CCCC2)C1", "score": -1.3351236581802368, "best_so_far": -0.0064347474835813046}
+{"call": 23966, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)C3CCCCC3)C2=O)cc1", "score": -1.1250557899475098, "best_so_far": -0.0064347474835813046}
+{"call": 23967, "smiles": "Cc1ccc(NC(=O)CCCc2ccc(S(N)(=O)=O)s2)cc1", "score": -1.337156891822815, "best_so_far": -0.0064347474835813046}
+{"call": 23968, "smiles": "Cc1nc2ccccc2n1CCC(=O)N1CCN(c2ccccc2)CC1", "score": -0.7452160120010376, "best_so_far": -0.0064347474835813046}
+{"call": 23969, "smiles": "O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1", "score": -1.371167778968811, "best_so_far": -0.0064347474835813046}
+{"call": 23970, "smiles": "O=C(CCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7115219831466675, "best_so_far": -0.0064347474835813046}
+{"call": 23971, "smiles": "C[NH+]1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1", "score": -1.1713840961456299, "best_so_far": -0.0064347474835813046}
+{"call": 23972, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)C1", "score": -1.0576601028442383, "best_so_far": -0.0064347474835813046}
+{"call": 23973, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1368180513381958, "best_so_far": -0.0064347474835813046}
+{"call": 23974, "smiles": "Cn1ccnc1NC(=O)N1CC[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0656732320785522, "best_so_far": -0.0064347474835813046}
+{"call": 23975, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8045091032981873, "best_so_far": -0.0064347474835813046}
+{"call": 23976, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -0.8991956114768982, "best_so_far": -0.0064347474835813046}
+{"call": 23977, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5379205942153931, "best_so_far": -0.0064347474835813046}
+{"call": 23978, "smiles": "Cc1cccnc1C(=O)N1CCN(Cc2ccc(N)cc2)CC1", "score": -1.0037380456924438, "best_so_far": -0.0064347474835813046}
+{"call": 23979, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCCC2)C1)[C@@H]1CCC2(CC2)O1", "score": -1.5274475812911987, "best_so_far": -0.0064347474835813046}
+{"call": 23980, "smiles": "Cc1cc(F)ccc1NC(=O)c1cccnc1N1CCCCC1", "score": -0.8414780497550964, "best_so_far": -0.0064347474835813046}
+{"call": 23981, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCCCC3)C2)c(F)c1", "score": -0.9714502096176147, "best_so_far": -0.0064347474835813046}
+{"call": 23982, "smiles": "Nc1ccc(C(=O)NCC(O)=NCCC2CCCCC2)cc1", "score": -1.4710168838500977, "best_so_far": -0.0064347474835813046}
+{"call": 23983, "smiles": "O=C(NC[C@H](O)c1cc(Cl)ccc1Cl)c1c[nH]c2ccccc12", "score": -0.7002139687538147, "best_so_far": -0.0064347474835813046}
+{"call": 23984, "smiles": "CC(C)(CO)NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.2797459363937378, "best_so_far": -0.0064347474835813046}
+{"call": 23985, "smiles": "C[C@@H]1CCCN(C(=O)NCCC[NH+]2C[C@@H](C)O[C@H](C)C2)C1", "score": -1.509572148323059, "best_so_far": -0.0064347474835813046}
+{"call": 23986, "smiles": "O=C(NCC(F)(F)F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9104726910591125, "best_so_far": -0.0064347474835813046}
+{"call": 23987, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC2CC(c3ccc(Br)cc3)C2)C1", "score": -1.0263491868972778, "best_so_far": -0.0064347474835813046}
+{"call": 23988, "smiles": "[NH3+]c1cccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)c1", "score": -0.9961836338043213, "best_so_far": -0.0064347474835813046}
+{"call": 23989, "smiles": "Cc1nocc1NC(=O)N1CC[C@@H](c2ccc(F)cc2)C1", "score": -1.057309865951538, "best_so_far": -0.0064347474835813046}
+{"call": 23990, "smiles": "CC1(NC(=O)N2CCC(N3CCCC3=O)CC2)CCOCC1", "score": -1.354149580001831, "best_so_far": -0.0064347474835813046}
+{"call": 23991, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8325740694999695, "best_so_far": -0.0064347474835813046}
+{"call": 23992, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5416690707206726, "best_so_far": -0.0064347474835813046}
+{"call": 23993, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6918715834617615, "best_so_far": -0.0064347474835813046}
+{"call": 23994, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.887626588344574, "best_so_far": -0.0064347474835813046}
+{"call": 23995, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5941312313079834, "best_so_far": -0.0064347474835813046}
+{"call": 23996, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3923039436340332, "best_so_far": -0.0064347474835813046}
+{"call": 23997, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1004093885421753, "best_so_far": -0.0064347474835813046}
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+{"call": 23999, "smiles": "O=C(NC[C@H](O)c1cc(Cl)ccc1Cl)c1cc2ccccc2[nH]1", "score": -0.7172809839248657, "best_so_far": -0.0064347474835813046}
+{"call": 24000, "smiles": "O=C(NC[C@@H](O)c1cc(F)ccc1Cl)c1cc2ccccc2o1", "score": -0.8705452680587769, "best_so_far": -0.0064347474835813046}
+{"call": 24001, "smiles": "O=C(NC[C@@H](O)c1cc(Cl)ccc1Cl)c1cc2ccccc2o1", "score": -0.8058727383613586, "best_so_far": -0.0064347474835813046}
+{"call": 24002, "smiles": "O=C(NC[C@H](O)c1cc(F)ccc1F)c1ccc2[nH]cnc2c1", "score": -0.767988920211792, "best_so_far": -0.0064347474835813046}
+{"call": 24003, "smiles": "O=C(CCc1cn2ccccc2[nH+]1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9047620296478271, "best_so_far": -0.0064347474835813046}
+{"call": 24004, "smiles": "N#Cc1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -0.9846175312995911, "best_so_far": -0.0064347474835813046}
+{"call": 24005, "smiles": "N#Cc1ccc(CCC(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0005168914794922, "best_so_far": -0.0064347474835813046}
+{"call": 24006, "smiles": "O=C(CCc1c[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.758634626865387, "best_so_far": -0.0064347474835813046}
+{"call": 24007, "smiles": "O=C(CCc1nc2ccc(Cl)cc2[nH]1)N1CCN(c2ccccc2)CC1", "score": -0.6488392353057861, "best_so_far": -0.0064347474835813046}
+{"call": 24008, "smiles": "O=C(CCc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1", "score": -1.1083892583847046, "best_so_far": -0.0064347474835813046}
+{"call": 24009, "smiles": "O=C(CCc1cccc([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1", "score": -1.20842444896698, "best_so_far": -0.0064347474835813046}
+{"call": 24010, "smiles": "O=C(CCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "score": -1.3282718658447266, "best_so_far": -0.0064347474835813046}
+{"call": 24011, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.8828079700469971, "best_so_far": -0.0064347474835813046}
+{"call": 24012, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(N)cc3)CC2)ccc1F", "score": -0.8304397463798523, "best_so_far": -0.0064347474835813046}
+{"call": 24013, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.7998210191726685, "best_so_far": -0.0064347474835813046}
+{"call": 24014, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.8872331976890564, "best_so_far": -0.0064347474835813046}
+{"call": 24015, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H]([NH+]3CCCCC3)C2)c(C)c1", "score": -1.0563678741455078, "best_so_far": -0.0064347474835813046}
+{"call": 24016, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(Cl)cc1F", "score": -0.7304573655128479, "best_so_far": -0.0064347474835813046}
+{"call": 24017, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(F)cc1F", "score": -0.9307265281677246, "best_so_far": -0.0064347474835813046}
+{"call": 24018, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Cl)c1", "score": -0.9561519622802734, "best_so_far": -0.0064347474835813046}
+{"call": 24019, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCCC[C@H]1[C@H]1CCCCO1", "score": -0.9419167041778564, "best_so_far": -0.0064347474835813046}
+{"call": 24020, "smiles": "O=C(N[C@@H]1CCCC[C@H]1[NH+]1CCCCC1)c1ccc(F)cc1O", "score": -0.9500677585601807, "best_so_far": -0.0064347474835813046}
+{"call": 24021, "smiles": "Cc1cc(Br)ccc1NC(=O)[C@H]1CCCC[NH+]1C1CCCCC1", "score": -0.847193717956543, "best_so_far": -0.0064347474835813046}
+{"call": 24022, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2[C@@H]2CCCCO2)c(C)c1", "score": -1.1015534400939941, "best_so_far": -0.0064347474835813046}
+{"call": 24023, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44411152601242065, "best_so_far": -0.0064347474835813046}
+{"call": 24024, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.3828074634075165, "best_so_far": -0.0064347474835813046}
+{"call": 24025, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.39557701349258423, "best_so_far": -0.0064347474835813046}
+{"call": 24026, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4085429906845093, "best_so_far": -0.0064347474835813046}
+{"call": 24027, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6554233431816101, "best_so_far": -0.0064347474835813046}
+{"call": 24028, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5307206511497498, "best_so_far": -0.0064347474835813046}
+{"call": 24029, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2c1", "score": -0.6424919962882996, "best_so_far": -0.0064347474835813046}
+{"call": 24030, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1O", "score": -0.5708032846450806, "best_so_far": -0.0064347474835813046}
+{"call": 24031, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39282703399658203, "best_so_far": -0.0064347474835813046}
+{"call": 24032, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9264957904815674, "best_so_far": -0.0064347474835813046}
+{"call": 24033, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.826405942440033, "best_so_far": -0.0064347474835813046}
+{"call": 24034, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6918707489967346, "best_so_far": -0.0064347474835813046}
+{"call": 24035, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39405983686447144, "best_so_far": -0.0064347474835813046}
+{"call": 24036, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6310862302780151, "best_so_far": -0.0064347474835813046}
+{"call": 24037, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28425168991088867, "best_so_far": -0.0064347474835813046}
+{"call": 24038, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5326369404792786, "best_so_far": -0.0064347474835813046}
+{"call": 24039, "smiles": "O=C(CCc1nc2ccc(F)cc2[nH]1)N1CCN(c2ccccc2)CC1", "score": -0.7216073274612427, "best_so_far": -0.0064347474835813046}
+{"call": 24040, "smiles": "O=C(CCn1c(O)nc2ccccc21)N1CCN(c2ccccc2)CC1", "score": -0.8260834217071533, "best_so_far": -0.0064347474835813046}
+{"call": 24041, "smiles": "Cc1nc2ccccc2n1CCC(=O)N1CCN(c2ccccc2)CC1", "score": -0.7484092116355896, "best_so_far": -0.0064347474835813046}
+{"call": 24042, "smiles": "O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1", "score": -1.2186030149459839, "best_so_far": -0.0064347474835813046}
+{"call": 24043, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.4226243197917938, "best_so_far": -0.0064347474835813046}
+{"call": 24044, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.41653740406036377, "best_so_far": -0.0064347474835813046}
+{"call": 24045, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4217052161693573, "best_so_far": -0.0064347474835813046}
+{"call": 24046, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.38810646533966064, "best_so_far": -0.0064347474835813046}
+{"call": 24047, "smiles": "O=C(NC[C@@H](O)c1cc(F)ccc1F)c1cc2ccccc2o1", "score": -0.9291595816612244, "best_so_far": -0.0064347474835813046}
+{"call": 24048, "smiles": "O=C(NC[C@@H](O)c1cc(F)ccc1F)c1cc2ccccc2[nH]1", "score": -0.8437323570251465, "best_so_far": -0.0064347474835813046}
+{"call": 24049, "smiles": "O=C(NC[C@@H](O)c1c(F)cccc1F)c1cc2ccccc2o1", "score": -0.8982875943183899, "best_so_far": -0.0064347474835813046}
+{"call": 24050, "smiles": "O=C(NC[C@@H](O)c1cc(F)ccc1F)c1cc2ccccc2s1", "score": -0.7677510976791382, "best_so_far": -0.0064347474835813046}
+{"call": 24051, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(F)cc1Cl", "score": -0.7222256064414978, "best_so_far": -0.0064347474835813046}
+{"call": 24052, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.7877833247184753, "best_so_far": -0.0064347474835813046}
+{"call": 24053, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(O)cc1Cl", "score": -1.0000715255737305, "best_so_far": -0.0064347474835813046}
+{"call": 24054, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)nc2)c(F)c1", "score": -1.034923791885376, "best_so_far": -0.0064347474835813046}
+{"call": 24055, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2807910740375519, "best_so_far": -0.0064347474835813046}
+{"call": 24056, "smiles": "C[C@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(Cl)cc1", "score": -0.9917032718658447, "best_so_far": -0.0064347474835813046}
+{"call": 24057, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCCC[C@H]1c1ccccc1", "score": -1.1800462007522583, "best_so_far": -0.0064347474835813046}
+{"call": 24058, "smiles": "COCC[NH+]1CCN(c2ccc(N3CCN(C)C3=O)cc2)CC1", "score": -1.1195381879806519, "best_so_far": -0.0064347474835813046}
+{"call": 24059, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0803627967834473, "best_so_far": -0.0064347474835813046}
+{"call": 24060, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3ccn(C)n3)cs2)cc1", "score": -0.9721571803092957, "best_so_far": -0.0064347474835813046}
+{"call": 24061, "smiles": "Cc1ncsc1C[NH2+][C@H]1CCN(c2ccc(Br)cc2)[C@@H](C)C1", "score": -0.6441634893417358, "best_so_far": -0.0064347474835813046}
+{"call": 24062, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.163751244544983, "best_so_far": -0.0064347474835813046}
+{"call": 24063, "smiles": "C[C@@H]1CCCN(C(=O)[C@@H](C)COCc2ccc(Cl)cc2)C1", "score": -1.2684637308120728, "best_so_far": -0.0064347474835813046}
+{"call": 24064, "smiles": "Cc1ccccc1CC(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.467830777168274, "best_so_far": -0.0064347474835813046}
+{"call": 24065, "smiles": "Cc1ccc(Cc2nc(-c3ccc(S(C)(=O)=O)cc3)no2)cc1", "score": -1.1378780603408813, "best_so_far": -0.0064347474835813046}
+{"call": 24066, "smiles": "CC(C)(C)c1ccc(NC(=O)[C@@H]2CCC(=O)NC2)cc1", "score": -1.3045068979263306, "best_so_far": -0.0064347474835813046}
+{"call": 24067, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.4476356506347656, "best_so_far": -0.0064347474835813046}
+{"call": 24068, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(O)c1", "score": -1.0707563161849976, "best_so_far": -0.0064347474835813046}
+{"call": 24069, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0705852508544922, "best_so_far": -0.0064347474835813046}
+{"call": 24070, "smiles": "Cc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@@H]1CCC[C@H]([NH3+])C1", "score": -0.5881198048591614, "best_so_far": -0.0064347474835813046}
+{"call": 24071, "smiles": "Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2ccccc21", "score": -0.904695451259613, "best_so_far": -0.0064347474835813046}
+{"call": 24072, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCN(c2ccccc2)C1", "score": -1.0344009399414062, "best_so_far": -0.0064347474835813046}
+{"call": 24073, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -1.0926612615585327, "best_so_far": -0.0064347474835813046}
+{"call": 24074, "smiles": "Cc1noc(CCCc2nc(Cc3ccc(Br)cc3)no2)n1", "score": -1.0986322164535522, "best_so_far": -0.0064347474835813046}
+{"call": 24075, "smiles": "Fc1cccc(C2(NCc3ccc(Cl)cc3)CCOCC2)c1", "score": -1.3582828044891357, "best_so_far": -0.0064347474835813046}
+{"call": 24076, "smiles": "C[C@@H]1CCC[C@@H](C(=O)N[C@@H]2CCC[C@@H]2c2cnn(C)c2)C1", "score": -1.0024359226226807, "best_so_far": -0.0064347474835813046}
+{"call": 24077, "smiles": "CC(=O)N1CCC(NC(=O)Cc2ccc(F)cc2)CC1", "score": -1.5043363571166992, "best_so_far": -0.0064347474835813046}
+{"call": 24078, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.965347945690155, "best_so_far": -0.0064347474835813046}
+{"call": 24079, "smiles": "CCc1nc(CNC(=O)c2ccc(N)cc2)no1", "score": -1.4006093740463257, "best_so_far": -0.0064347474835813046}
+{"call": 24080, "smiles": "O=C(CCc1ccccc1)Nc1ccc(C2CCCCC2)cc1", "score": -1.5546358823776245, "best_so_far": -0.0064347474835813046}
+{"call": 24081, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3405115604400635, "best_so_far": -0.0064347474835813046}
+{"call": 24082, "smiles": "Cc1ccc(C(=O)N2CCC[C@H](CCc3ccccc3)C2)cc1", "score": -1.3799396753311157, "best_so_far": -0.0064347474835813046}
+{"call": 24083, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ncccc3O)CC2)cc1", "score": -1.1086416244506836, "best_so_far": -0.0064347474835813046}
+{"call": 24084, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.3126200437545776, "best_so_far": -0.0064347474835813046}
+{"call": 24085, "smiles": "O=C(c1ccccc1Br)N1CCCC[C@H]1Cc1ccc(F)cc1", "score": -0.9800994992256165, "best_so_far": -0.0064347474835813046}
+{"call": 24086, "smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)O1", "score": -1.5123308897018433, "best_so_far": -0.0064347474835813046}
+{"call": 24087, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.233164668083191, "best_so_far": -0.0064347474835813046}
+{"call": 24088, "smiles": "O=C(c1ccc(F)cc1)N1CCC2(CCN2c2ccc(F)cc2)C1", "score": -0.844494640827179, "best_so_far": -0.0064347474835813046}
+{"call": 24089, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3O)CC2)cc1", "score": -1.218551516532898, "best_so_far": -0.0064347474835813046}
+{"call": 24090, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874316453933716, "best_so_far": -0.0064347474835813046}
+{"call": 24091, "smiles": "Cc1cc(NC(=O)c2cc(C)oc2C)n(C2CCCC2)n1", "score": -0.954292893409729, "best_so_far": -0.0064347474835813046}
+{"call": 24092, "smiles": "Cc1nc(-c2ccccc2)sc1C[NH+]1CCC(c2cn[n-]n2)CC1", "score": -0.7113806009292603, "best_so_far": -0.0064347474835813046}
+{"call": 24093, "smiles": "Cc1cc(C(=O)NC2CCN(CC(=O)O)CC2)c(C)s1", "score": -1.092820644378662, "best_so_far": -0.0064347474835813046}
+{"call": 24094, "smiles": "Cc1cc(Br)ccc1NC(=O)c1cnn(-c2ccccc2)c1C", "score": -0.6969972252845764, "best_so_far": -0.0064347474835813046}
+{"call": 24095, "smiles": "Clc1ccc(C[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "score": -1.2225173711776733, "best_so_far": -0.0064347474835813046}
+{"call": 24096, "smiles": "CC(=O)Nc1ccc(NCC2CCCCC2)cc1", "score": -1.6645389795303345, "best_so_far": -0.0064347474835813046}
+{"call": 24097, "smiles": "Cc1ccc(COC2CCN(C(=O)C(C)(C)O)CC2)cc1", "score": -1.5341765880584717, "best_so_far": -0.0064347474835813046}
+{"call": 24098, "smiles": "O=C(CCOCc1ccc(Br)cc1)N1CCCc2ccccc21", "score": -1.1001662015914917, "best_so_far": -0.0064347474835813046}
+{"call": 24099, "smiles": "NC(=O)c1ccc(Cl)cc1", "score": -1.8348321914672852, "best_so_far": -0.0064347474835813046}
+{"call": 24100, "smiles": "CC[C@@H](NC(=O)c1cc(C)nc2ccccc12)c1ccccc1", "score": -0.9055565595626831, "best_so_far": -0.0064347474835813046}
+{"call": 24101, "smiles": "Cn1cc(CNC(=O)c2ccc(S)cc2)c2ccccc21", "score": -1.0818027257919312, "best_so_far": -0.0064347474835813046}
+{"call": 24102, "smiles": "Cn1cc(CNC(=O)c2cccc(F)c2)c2ccccc21", "score": -1.066659927368164, "best_so_far": -0.0064347474835813046}
+{"call": 24103, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.2885388135910034, "best_so_far": -0.0064347474835813046}
+{"call": 24104, "smiles": "O=C1NCCC[C@H]1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -0.9554272294044495, "best_so_far": -0.0064347474835813046}
+{"call": 24105, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.0546410083770752, "best_so_far": -0.0064347474835813046}
+{"call": 24106, "smiles": "O=C(N[C@@H]1CCO[C@H]1c1ccc(F)cc1)[C@@H]1CCC1(F)F", "score": -0.9967027306556702, "best_so_far": -0.0064347474835813046}
+{"call": 24107, "smiles": "Cc1ccc(OCC(=O)Nc2nc3c(s2)CCCC3)cc1", "score": -1.0763574838638306, "best_so_far": -0.0064347474835813046}
+{"call": 24108, "smiles": "C[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(N)cc1F", "score": -0.9063689708709717, "best_so_far": -0.0064347474835813046}
+{"call": 24109, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1800116300582886, "best_so_far": -0.0064347474835813046}
+{"call": 24110, "smiles": "Cc1cccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2F)c1", "score": -0.9759166836738586, "best_so_far": -0.0064347474835813046}
+{"call": 24111, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9292810559272766, "best_so_far": -0.0064347474835813046}
+{"call": 24112, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(Cl)cc1F", "score": -0.7968928813934326, "best_so_far": -0.0064347474835813046}
+{"call": 24113, "smiles": "O=C(Nc1nc2cccnc2s1)[C@H]1CC[NH+](C2CCCCC2)C1", "score": -0.6918976306915283, "best_so_far": -0.0064347474835813046}
+{"call": 24114, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(F)c1", "score": -0.9690690040588379, "best_so_far": -0.0064347474835813046}
+{"call": 24115, "smiles": "Cc1ccc(OCc2nc(-c3ccc(O)cc3)no2)c(F)c1", "score": -1.0770409107208252, "best_so_far": -0.0064347474835813046}
+{"call": 24116, "smiles": "Clc1ccc(CNc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "score": -0.414968878030777, "best_so_far": -0.0064347474835813046}
+{"call": 24117, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0473896265029907, "best_so_far": -0.0064347474835813046}
+{"call": 24118, "smiles": "Cc1ccc(NCc2nnc(-c3ccc(Cl)cc3)o2)c(Cl)c1", "score": -0.7785831689834595, "best_so_far": -0.0064347474835813046}
+{"call": 24119, "smiles": "Cc1cc(F)ccc1OCc1nc(-c2ccc(F)cc2)no1", "score": -0.9622806310653687, "best_so_far": -0.0064347474835813046}
+{"call": 24120, "smiles": "Cc1ccc(-c2nnc(CNc3ccc(F)cc3)o2)c(Cl)c1", "score": -0.8225025534629822, "best_so_far": -0.0064347474835813046}
+{"call": 24121, "smiles": "Cc1cc(I)ccc1OCc1nc(-c2ccc(F)cc2)no1", "score": -0.8365883827209473, "best_so_far": -0.0064347474835813046}
+{"call": 24122, "smiles": "Fc1ccc(NCc2nc(-c3ccc(F)cc3F)no2)cc1", "score": -0.9360255599021912, "best_so_far": -0.0064347474835813046}
+{"call": 24123, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(O)c1", "score": -1.0767196416854858, "best_so_far": -0.0064347474835813046}
+{"call": 24124, "smiles": "CC1(C)CC(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)C1", "score": -1.2996273040771484, "best_so_far": -0.0064347474835813046}
+{"call": 24125, "smiles": "O=C(Nc1ccc(O)cc1Cl)N1CCC(C2CCCCC2)CC1", "score": -0.8312447667121887, "best_so_far": -0.0064347474835813046}
+{"call": 24126, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCC[NH+]2C2CCCCC2)c(F)c1", "score": -0.9562968611717224, "best_so_far": -0.0064347474835813046}
+{"call": 24127, "smiles": "Cc1cc(C(=O)NC2CC[NH+](CC(C)(C)O)CC2)c(C)o1", "score": -1.4035564661026, "best_so_far": -0.0064347474835813046}
+{"call": 24128, "smiles": "Cc1c(C(=O)N[C@@H]2CCC[NH+](C)C2)cnn1-c1ccc(F)cc1", "score": -0.748601496219635, "best_so_far": -0.0064347474835813046}
+{"call": 24129, "smiles": "Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2C)c(F)c1", "score": -0.7905710935592651, "best_so_far": -0.0064347474835813046}
+{"call": 24130, "smiles": "Cc1noc(C)c1C(=O)NC[C@H](O)Cc1ccc(F)cc1", "score": -1.1444945335388184, "best_so_far": -0.0064347474835813046}
+{"call": 24131, "smiles": "Cc1ccc(F)c(NCc2sc(-c3ccccc3)nc2C)c1", "score": -0.747183620929718, "best_so_far": -0.0064347474835813046}
+{"call": 24132, "smiles": "Cc1nn(-c2ccccc2)cc1CNc1ccc(Br)c(Cl)c1", "score": -0.7184200286865234, "best_so_far": -0.0064347474835813046}
+{"call": 24133, "smiles": "CCC(=O)N1CC[NH+](Cc2sc(-c3ccccc3)nc2C)CC1", "score": -0.8796643018722534, "best_so_far": -0.0064347474835813046}
+{"call": 24134, "smiles": "Cc1cc(NCc2cn(-c3ccccc3)nc2C)ccc1O", "score": -1.0445104837417603, "best_so_far": -0.0064347474835813046}
+{"call": 24135, "smiles": "Fc1ccc(C[C@@H]2CCCN2Cc2ccc(F)cc2F)cc1", "score": -0.9218654036521912, "best_so_far": -0.0064347474835813046}
+{"call": 24136, "smiles": "Fc1ccc(-n2nnnc2NCc2ccc(Cl)cc2F)cc1", "score": -0.5680206418037415, "best_so_far": -0.0064347474835813046}
+{"call": 24137, "smiles": "Oc1ccc(C[NH+]2CCC[C@H]2Cc2ccc(F)cc2)c(F)c1", "score": -1.0675595998764038, "best_so_far": -0.0064347474835813046}
+{"call": 24138, "smiles": "C[C@@H](Cc1ccc(F)cc1Cl)NC(=O)c1ccc(Br)cc1", "score": -0.8037398457527161, "best_so_far": -0.0064347474835813046}
+{"call": 24139, "smiles": "O=C(Nc1cccc(N2CCCCC2)c1)c1ccc(F)cc1F", "score": -0.9542223215103149, "best_so_far": -0.0064347474835813046}
+{"call": 24140, "smiles": "C[C@@H]1[C@@H](C)O[C@H](c2ccccc2)CN1C(=O)NC1CCCCC1", "score": -1.2973344326019287, "best_so_far": -0.0064347474835813046}
+{"call": 24141, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(F)c1", "score": -1.0208663940429688, "best_so_far": -0.0064347474835813046}
+{"call": 24142, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7446067929267883, "best_so_far": -0.0064347474835813046}
+{"call": 24143, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@H](C)N1c1ccc(F)cc1", "score": -0.5929791927337646, "best_so_far": -0.0064347474835813046}
+{"call": 24144, "smiles": "O=C(Nc1ccccc1F)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0292589664459229, "best_so_far": -0.0064347474835813046}
+{"call": 24145, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCc2cc(Cl)ccc2C1", "score": -0.5243164896965027, "best_so_far": -0.0064347474835813046}
+{"call": 24146, "smiles": "Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2c2ccc(F)cc2)cc1", "score": -0.6637023091316223, "best_so_far": -0.0064347474835813046}
+{"call": 24147, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1noc2ccccc12", "score": -1.0842958688735962, "best_so_far": -0.0064347474835813046}
+{"call": 24148, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1csc2ccccc12", "score": -0.7665023803710938, "best_so_far": -0.0064347474835813046}
+{"call": 24149, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1noc2ccccc12", "score": -1.0842963457107544, "best_so_far": -0.0064347474835813046}
+{"call": 24150, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1n[nH]c2ccccc12", "score": -0.75830078125, "best_so_far": -0.0064347474835813046}
+{"call": 24151, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nc1)N1CCc2cc(F)ccc2C1", "score": -0.48518475890159607, "best_so_far": -0.0064347474835813046}
+{"call": 24152, "smiles": "O=C(c1ccc(F)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.32175374031066895, "best_so_far": -0.0064347474835813046}
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+{"call": 24154, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCc2ccc(Cl)cc2C1", "score": -0.5164132714271545, "best_so_far": -0.0064347474835813046}
+{"call": 24155, "smiles": "Fc1ccc(-n2nnnc2CNc2ccc(Cl)cc2Cl)cc1", "score": -0.4813452959060669, "best_so_far": -0.0064347474835813046}
+{"call": 24156, "smiles": "Cc1ccc(NCc2nnnn2-c2ccc(F)cc2)c(F)c1", "score": -0.651018500328064, "best_so_far": -0.0064347474835813046}
+{"call": 24157, "smiles": "Cc1ccc(-n2nnnc2CNc2ccc(F)cc2C)cc1", "score": -0.7395071983337402, "best_so_far": -0.0064347474835813046}
+{"call": 24158, "smiles": "Cc1ccc(C2OCCC2NCc2ccc(Br)cc2Cl)cc1", "score": -0.9516648054122925, "best_so_far": -0.0064347474835813046}
+{"call": 24159, "smiles": "Cc1ccc(C(=O)N2CCC3(CCN3c3ccc(F)cc3)C2)cc1", "score": -0.9276087284088135, "best_so_far": -0.0064347474835813046}
+{"call": 24160, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CCN=C2O)cc1", "score": -0.8168612718582153, "best_so_far": -0.0064347474835813046}
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+{"call": 24163, "smiles": "C[C@@H]1C[NH+](C)[C@H](c2ccc(F)cc2)CN1C(=O)c1ccc(F)cc1", "score": -0.7177745699882507, "best_so_far": -0.0064347474835813046}
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+{"call": 24165, "smiles": "C[C@@H]1CN(C(=O)c2ccc(O)cc2)[C@@H](c2ccc(F)cc2)C[NH+]1C", "score": -0.7332254648208618, "best_so_far": -0.0064347474835813046}
+{"call": 24166, "smiles": "O=C(c1ccc(F)cc1)N1CCC12CCN(c1ccc(F)cc1)C2", "score": -0.8590694069862366, "best_so_far": -0.0064347474835813046}
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+{"call": 24168, "smiles": "Cc1nn(-c2ccccc2)cc1CNc1ccc(F)c(Cl)c1", "score": -0.7808393239974976, "best_so_far": -0.0064347474835813046}
+{"call": 24169, "smiles": "Cc1cc(NCc2cn(-c3ccccc3)nc2C)ccc1Cl", "score": -0.8710136413574219, "best_so_far": -0.0064347474835813046}
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+{"call": 24171, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8989444375038147, "best_so_far": -0.0064347474835813046}
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+{"call": 24175, "smiles": "Cc1ccc(NCc2sc(-c3ccccc3)nc2C)cc1Cl", "score": -0.6931261420249939, "best_so_far": -0.0064347474835813046}
+{"call": 24176, "smiles": "Cc1nc(-c2ccccc2)sc1CNc1ccc(Br)cc1Cl", "score": -0.5270835757255554, "best_so_far": -0.0064347474835813046}
+{"call": 24177, "smiles": "Cc1cc(Cl)ccc1NCc1sc(-c2ccccc2)nc1C", "score": -0.6815346479415894, "best_so_far": -0.0064347474835813046}
+{"call": 24178, "smiles": "Cc1nc(-c2ccccc2)sc1CNc1ccc(Br)cc1Cl", "score": -0.4976825416088104, "best_so_far": -0.0064347474835813046}
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+{"call": 24219, "smiles": "Cc1cccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1O", "score": -1.3108538389205933, "best_so_far": -0.0064347474835813046}
+{"call": 24220, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H]([NH+]2CCCC2)CC1", "score": -0.908158004283905, "best_so_far": -0.0064347474835813046}
+{"call": 24221, "smiles": "Cc1ncoc1C(=O)N1CCC(Oc2ccc(F)cc2Cl)CC1", "score": -0.8669610023498535, "best_so_far": -0.0064347474835813046}
+{"call": 24222, "smiles": "C[C@H]1CCC[C@H](NC(=O)c2ccc(N3CCCC3=O)cc2)C1", "score": -1.1387726068496704, "best_so_far": -0.0064347474835813046}
+{"call": 24223, "smiles": "O=C(N[C@@H]1CCC[C@@H]([NH+]2CCCC2)C1)c1cc2ccccc2[nH]1", "score": -1.0819047689437866, "best_so_far": -0.0064347474835813046}
+{"call": 24224, "smiles": "O=C([O-])C[NH+]1CCC(NC(=O)c2cc3ccccc3o2)CC1", "score": -1.3119115829467773, "best_so_far": -0.0064347474835813046}
+{"call": 24225, "smiles": "O=C(NC1CCC(c2nn[n-]n2)CC1)c1cc2ccccc2[nH]1", "score": -0.9268374443054199, "best_so_far": -0.0064347474835813046}
+{"call": 24226, "smiles": "C[C@@H]1CCCCN1C(=O)CNC(=O)c1cc2ccccc2o1", "score": -1.1830406188964844, "best_so_far": -0.0064347474835813046}
+{"call": 24227, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2o1", "score": -1.1008546352386475, "best_so_far": -0.0064347474835813046}
+{"call": 24228, "smiles": "Cc1ccc(C(=O)N2CCC([NH+]3CCOC4(CCCCC4)C3)CC2)cc1", "score": -1.1039801836013794, "best_so_far": -0.0064347474835813046}
+{"call": 24229, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.071203589439392, "best_so_far": -0.0064347474835813046}
+{"call": 24230, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(F)cc2[nH]1", "score": -1.0343010425567627, "best_so_far": -0.0064347474835813046}
+{"call": 24231, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.2588173151016235, "best_so_far": -0.0064347474835813046}
+{"call": 24232, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -0.9000393152236938, "best_so_far": -0.0064347474835813046}
+{"call": 24233, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(-c3ccccc3F)cc2)C1", "score": -1.0674389600753784, "best_so_far": -0.0064347474835813046}
+{"call": 24234, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1307318210601807, "best_so_far": -0.0064347474835813046}
+{"call": 24235, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)ns1", "score": -1.0215487480163574, "best_so_far": -0.0064347474835813046}
+{"call": 24236, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9941604137420654, "best_so_far": -0.0064347474835813046}
+{"call": 24237, "smiles": "Nc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.4637824296951294, "best_so_far": -0.0064347474835813046}
+{"call": 24238, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.078505516052246, "best_so_far": -0.0064347474835813046}
+{"call": 24239, "smiles": "C[C@H]1CCC[C@@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)C1", "score": -1.0459691286087036, "best_so_far": -0.0064347474835813046}
+{"call": 24240, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N1CCC(Oc2ncc(F)cn2)CC1", "score": -0.8729352951049805, "best_so_far": -0.0064347474835813046}
+{"call": 24241, "smiles": "COc1ccc(C(=O)N2CCN([C@@H]3CCC[C@@H](C)C3)CC2)cc1", "score": -1.049230694770813, "best_so_far": -0.0064347474835813046}
+{"call": 24242, "smiles": "C[C@@H](C1CCCCC1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.9099980592727661, "best_so_far": -0.0064347474835813046}
+{"call": 24243, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Br", "score": -0.9920198321342468, "best_so_far": -0.0064347474835813046}
+{"call": 24244, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@@H]1c1cccc(Cl)c1)c1ccccc1O", "score": -0.9331119656562805, "best_so_far": -0.0064347474835813046}
+{"call": 24245, "smiles": "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2028844356536865, "best_so_far": -0.0064347474835813046}
+{"call": 24246, "smiles": "Cc1cc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)no1", "score": -1.0771583318710327, "best_so_far": -0.0064347474835813046}
+{"call": 24247, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2s1", "score": -0.1204015240073204, "best_so_far": -0.0064347474835813046}
+{"call": 24248, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2[nH]1", "score": -0.20307423174381256, "best_so_far": -0.0064347474835813046}
+{"call": 24249, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.3604028820991516, "best_so_far": -0.0064347474835813046}
+{"call": 24250, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1", "score": -0.7215048670768738, "best_so_far": -0.0064347474835813046}
+{"call": 24251, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)c(C)c1", "score": -1.1451148986816406, "best_so_far": -0.0064347474835813046}
+{"call": 24252, "smiles": "N=C(O)[C@H]1CCCN(C(=O)C2CCN(c3ccc(F)cc3F)CC2)C1", "score": -0.5411486625671387, "best_so_far": -0.0064347474835813046}
+{"call": 24253, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(C[NH+]2CCOCC2)CC1", "score": -0.9860749244689941, "best_so_far": -0.0064347474835813046}
+{"call": 24254, "smiles": "Cc1ccc(C(=O)N2CCC(OC3CCCCC3)CC2)c(N)c1", "score": -1.0919442176818848, "best_so_far": -0.0064347474835813046}
+{"call": 24255, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Br)s3)s2)cc1", "score": -0.6782798171043396, "best_so_far": -0.0064347474835813046}
+{"call": 24256, "smiles": "O=C(Nc1ccn(-c2ccc(F)cc2)n1)c1ccc(Br)o1", "score": -1.140995740890503, "best_so_far": -0.0064347474835813046}
+{"call": 24257, "smiles": "Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)[nH]n2)nc1", "score": -1.0856106281280518, "best_so_far": -0.0064347474835813046}
+{"call": 24258, "smiles": "Cc1ccc(NC(=O)c2csc(-c3ccc(Cl)s3)n2)cc1", "score": -0.7540425062179565, "best_so_far": -0.0064347474835813046}
+{"call": 24259, "smiles": "N=C(O)[C@H]1CCCN(C(=O)C2CCN(c3ccc(F)cc3F)CC2)C1", "score": -0.592248260974884, "best_so_far": -0.0064347474835813046}
+{"call": 24260, "smiles": "Cc1cc(F)ccc1OC1CCN(C(=O)c2scnc2C)CC1", "score": -0.8417349457740784, "best_so_far": -0.0064347474835813046}
+{"call": 24261, "smiles": "O=C([C@@H]1CCOC2(CC[NH2+]CC2)C1)N1CCC[C@@H]1c1ccc(F)cc1F", "score": -0.7630664110183716, "best_so_far": -0.0064347474835813046}
+{"call": 24262, "smiles": "O=C([C@H]1COC2(CC[NH2+]CC2)C1)N1CCC(c2ccc(F)cc2F)CC1", "score": -0.763596773147583, "best_so_far": -0.0064347474835813046}
+{"call": 24263, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCCO3)CC2)cc1", "score": -1.181387186050415, "best_so_far": -0.0064347474835813046}
+{"call": 24264, "smiles": "CC(C)N1CCN(C(=O)C2CCN(c3ccccc3)CC2)CC1", "score": -1.0456973314285278, "best_so_far": -0.0064347474835813046}
+{"call": 24265, "smiles": "NS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCCCC3)CC2)cc1", "score": -1.0606545209884644, "best_so_far": -0.0064347474835813046}
+{"call": 24266, "smiles": "CC1CCCC(C(=O)N2CCN(CCc3ccccc3)CC2)C1", "score": -1.32964289188385, "best_so_far": -0.0064347474835813046}
+{"call": 24267, "smiles": "C[C@@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1", "score": -1.0368013381958008, "best_so_far": -0.0064347474835813046}
+{"call": 24268, "smiles": "C[C@@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1", "score": -1.0381523370742798, "best_so_far": -0.0064347474835813046}
+{"call": 24269, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.097125768661499, "best_so_far": -0.0064347474835813046}
+{"call": 24270, "smiles": "C[C@@H]1C[C@@H](NC(=O)c2ccc(F)cc2)CCN1c1ccccc1", "score": -1.0493882894515991, "best_so_far": -0.0064347474835813046}
+{"call": 24271, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@@H]([NH+]2CCCC2)CC1", "score": -0.8358257412910461, "best_so_far": -0.0064347474835813046}
+{"call": 24272, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(C3CCCC3)C2=O)c(C)c1", "score": -0.8795409202575684, "best_so_far": -0.0064347474835813046}
+{"call": 24273, "smiles": "Cc1ccc(N2CCCC2)cc1NC(=O)[C@@H]1CCNC(=O)C1", "score": -1.0628302097320557, "best_so_far": -0.0064347474835813046}
+{"call": 24274, "smiles": "Cc1cccc(NC(=O)N2CCNC(=O)[C@H]2C2CCCC2)c1", "score": -1.089017629623413, "best_so_far": -0.0064347474835813046}
+{"call": 24275, "smiles": "Nc1ccc(CN2CCN(C(=O)C3CCCCC3)CC2)c(Cl)c1", "score": -0.8509227633476257, "best_so_far": -0.0064347474835813046}
+{"call": 24276, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.0806801319122314, "best_so_far": -0.0064347474835813046}
+{"call": 24277, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCN2CCOCC2)CC1", "score": -1.2455122470855713, "best_so_far": -0.0064347474835813046}
+{"call": 24278, "smiles": "Cc1ccc(C(=O)N2CCN(CC[NH+]3CCCCC3)CC2)cc1", "score": -1.3657095432281494, "best_so_far": -0.0064347474835813046}
+{"call": 24279, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2o1", "score": -0.3651732802391052, "best_so_far": -0.0064347474835813046}
+{"call": 24280, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2[nH]1", "score": -0.19831925630569458, "best_so_far": -0.0064347474835813046}
+{"call": 24281, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2[nH]1", "score": -0.18727056682109833, "best_so_far": -0.0064347474835813046}
+{"call": 24282, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4C)CC3)ccc2o1", "score": -0.43055686354637146, "best_so_far": -0.0064347474835813046}
+{"call": 24283, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.3650610148906708, "best_so_far": -0.0064347474835813046}
+{"call": 24284, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2s1", "score": -0.11141130328178406, "best_so_far": -0.0064347474835813046}
+{"call": 24285, "smiles": "Cc1cc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.45902007818222046, "best_so_far": -0.0064347474835813046}
+{"call": 24286, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2o1", "score": -0.36374714970588684, "best_so_far": -0.0064347474835813046}
+{"call": 24287, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.35916826128959656, "best_so_far": -0.0064347474835813046}
+{"call": 24288, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6618399024009705, "best_so_far": -0.0064347474835813046}
+{"call": 24289, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.35948851704597473, "best_so_far": -0.0064347474835813046}
+{"call": 24290, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2[nH]1", "score": -0.19911009073257446, "best_so_far": -0.0064347474835813046}
+{"call": 24291, "smiles": "N=C(O)C1CCCN(C(=O)C2CCN(c3ccc(F)cc3F)CC2)C1", "score": -0.5268876552581787, "best_so_far": -0.0064347474835813046}
+{"call": 24292, "smiles": "N=C(O)C1CCCN(C(=O)C2CCN(c3ccc(F)cc3F)CC2)C1", "score": -0.525085985660553, "best_so_far": -0.0064347474835813046}
+{"call": 24293, "smiles": "N=C(O)C1CCCN(C(=O)C2CCN(c3ccc(Cl)cc3Cl)CC2)C1", "score": -0.4946964383125305, "best_so_far": -0.0064347474835813046}
+{"call": 24294, "smiles": "Cc1ccc(N2CCC(C(=O)N3CCC(C(=N)O)CC3)CC2)c(C)c1", "score": -0.6803769469261169, "best_so_far": -0.0064347474835813046}
+{"call": 24295, "smiles": "N=C(O)[C@@H]1CCCN(C(=O)C2CCN(c3ccc(F)cc3Cl)CC2)C1", "score": -0.468565434217453, "best_so_far": -0.0064347474835813046}
+{"call": 24296, "smiles": "Cc1ccc(N2CCC(C(=O)N3CCCC(C(=N)O)C3)CC2)c(F)c1", "score": -0.5862979888916016, "best_so_far": -0.0064347474835813046}
+{"call": 24297, "smiles": "O=C(C1CCN(c2ccc(Br)cc2F)CC1)N1CCCS(=O)(=O)C1", "score": -0.6933501958847046, "best_so_far": -0.0064347474835813046}
+{"call": 24298, "smiles": "O=C(C1CCN(c2ccc(Cl)cc2F)CC1)N1CCCS(=O)(=O)C1", "score": -0.7191513180732727, "best_so_far": -0.0064347474835813046}
+{"call": 24299, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(C)s3)s2)cc1", "score": -0.8186721801757812, "best_so_far": -0.0064347474835813046}
+{"call": 24300, "smiles": "O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(Cl)nc1", "score": -0.4582732021808624, "best_so_far": -0.0064347474835813046}
+{"call": 24301, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)s2)s1", "score": -0.7491344809532166, "best_so_far": -0.0064347474835813046}
+{"call": 24302, "smiles": "Cc1ccc(-c2nc(NC(=O)c3ccc(Cl)cc3)n[nH]2)s1", "score": -0.7463054656982422, "best_so_far": -0.0064347474835813046}
+{"call": 24303, "smiles": "O=C(c1ccc2nc(S)[nH]c2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.18158040940761566, "best_so_far": -0.0064347474835813046}
+{"call": 24304, "smiles": "O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6651975512504578, "best_so_far": -0.0064347474835813046}
+{"call": 24305, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2[nH]1", "score": -0.20943064987659454, "best_so_far": -0.0064347474835813046}
+{"call": 24306, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2o1", "score": -0.36342334747314453, "best_so_far": -0.0064347474835813046}
+{"call": 24307, "smiles": "O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccc(O)cc1", "score": -0.8349657654762268, "best_so_far": -0.0064347474835813046}
+{"call": 24308, "smiles": "Cc1ccc(-c2cc(C(=O)Nc3ccc(Br)nc3)n[nH]2)s1", "score": -0.8171210289001465, "best_so_far": -0.0064347474835813046}
+{"call": 24309, "smiles": "Nc1ccc(NC(=O)c2cc(-c3ccc(Cl)s3)[nH]n2)cc1", "score": -0.9172210693359375, "best_so_far": -0.0064347474835813046}
+{"call": 24310, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)s2)C1)c1ccc(O)cc1", "score": -1.1343282461166382, "best_so_far": -0.0064347474835813046}
+{"call": 24311, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0125428438186646, "best_so_far": -0.0064347474835813046}
+{"call": 24312, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.9473951458930969, "best_so_far": -0.0064347474835813046}
+{"call": 24313, "smiles": "Cc1cccc(C(=O)N[C@H]2CCC[NH+](C3CCCCC3)C2)c1Cl", "score": -0.8395950794219971, "best_so_far": -0.0064347474835813046}
+{"call": 24314, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1431920528411865, "best_so_far": -0.0064347474835813046}
+{"call": 24315, "smiles": "O=C(Nc1ccc(F)cc1)N1CCCC(c2ccccc2Cl)C1", "score": -0.8804546594619751, "best_so_far": -0.0064347474835813046}
+{"call": 24316, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(N)ccc4n3)CC2)c1", "score": -0.5545963644981384, "best_so_far": -0.0064347474835813046}
+{"call": 24317, "smiles": "C[C@H]1CSCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.8266644477844238, "best_so_far": -0.0064347474835813046}
+{"call": 24318, "smiles": "O=C(Cc1ccccc1F)Nc1ccccc1-c1ccccc1", "score": -1.262398362159729, "best_so_far": -0.0064347474835813046}
+{"call": 24319, "smiles": "COc1cccc(CNC(=O)c2cc(C)[nH]n2)c1", "score": -1.5946100950241089, "best_so_far": -0.0064347474835813046}
+{"call": 24320, "smiles": "COc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9985319972038269, "best_so_far": -0.0064347474835813046}
+{"call": 24321, "smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)N1", "score": -1.3363337516784668, "best_so_far": -0.0064347474835813046}
+{"call": 24322, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(O)cc3)cc2)CC1", "score": -1.4175736904144287, "best_so_far": -0.0064347474835813046}
+{"call": 24323, "smiles": "O=C(COc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.5408467054367065, "best_so_far": -0.0064347474835813046}
+{"call": 24324, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0666066408157349, "best_so_far": -0.0064347474835813046}
+{"call": 24325, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.1342318058013916, "best_so_far": -0.0064347474835813046}
+{"call": 24326, "smiles": "Cc1ccccc1N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9705783724784851, "best_so_far": -0.0064347474835813046}
+{"call": 24327, "smiles": "Cc1noc(C)c1C(=O)N[C@H]1CCN(c2ccccc2)C1=O", "score": -1.036669373512268, "best_so_far": -0.0064347474835813046}
+{"call": 24328, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0074825286865234, "best_so_far": -0.0064347474835813046}
+{"call": 24329, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9542182683944702, "best_so_far": -0.0064347474835813046}
+{"call": 24330, "smiles": "Cc1ccc(C(=O)N2CCC[NH+](Cc3ccccc3)CC2)cn1", "score": -1.4718761444091797, "best_so_far": -0.0064347474835813046}
+{"call": 24331, "smiles": "Cc1ccc(C(=O)N2CCC[C@@H]2Cc2ccc(F)cc2)o1", "score": -1.2234705686569214, "best_so_far": -0.0064347474835813046}
+{"call": 24332, "smiles": "CCN1CCN(Cc2ccc(-n3ccc4ccccc43)cc2)CC1", "score": -1.1869254112243652, "best_so_far": -0.0064347474835813046}
+{"call": 24333, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.130664587020874, "best_so_far": -0.0064347474835813046}
+{"call": 24334, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1Cl", "score": -0.944000244140625, "best_so_far": -0.0064347474835813046}
+{"call": 24335, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1O)c1ccc(Br)cc1", "score": -1.0821917057037354, "best_so_far": -0.0064347474835813046}
+{"call": 24336, "smiles": "O=C(Cc1ccccc1)Nc1ccccc1N1CCNC1=O", "score": -1.4248931407928467, "best_so_far": -0.0064347474835813046}
+{"call": 24337, "smiles": "O=C(CSc1nc2ccccc2s1)Nc1ccc(F)cc1", "score": -1.0145217180252075, "best_so_far": -0.0064347474835813046}
+{"call": 24338, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.0789625644683838, "best_so_far": -0.0064347474835813046}
+{"call": 24339, "smiles": "Cc1ccccc1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -0.990134060382843, "best_so_far": -0.0064347474835813046}
+{"call": 24340, "smiles": "CC[NH+]1CC[C@@]2(CCCN(C(=O)Nc3nnc(C)s3)C2)C1", "score": -0.9793696999549866, "best_so_far": -0.0064347474835813046}
+{"call": 24341, "smiles": "O=C(Nc1noc2ccccc12)c1ccc(-n2cccn2)cc1", "score": -1.0588586330413818, "best_so_far": -0.0064347474835813046}
+{"call": 24342, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)nc1O", "score": -1.1329880952835083, "best_so_far": -0.0064347474835813046}
+{"call": 24343, "smiles": "Cc1cccc(C(=O)N2CCN(c3cc(C)c(O)c(C)c3)CC2)c1", "score": -0.7418795228004456, "best_so_far": -0.0064347474835813046}
+{"call": 24344, "smiles": "C[C@@H]1CC(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@@H](C)C2)C[C@H](C)O1", "score": -0.7414474487304688, "best_so_far": -0.0064347474835813046}
+{"call": 24345, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)C[C@@H](C)O1", "score": -0.9281257390975952, "best_so_far": -0.0064347474835813046}
+{"call": 24346, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3cccc(Br)c3)C2)cn1", "score": -1.1010360717773438, "best_so_far": -0.0064347474835813046}
+{"call": 24347, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.473902940750122, "best_so_far": -0.0064347474835813046}
+{"call": 24348, "smiles": "CCOc1ccc(NC(=O)c2cc(C)on2)cc1", "score": -1.6266509294509888, "best_so_far": -0.0064347474835813046}
+{"call": 24349, "smiles": "CC(C)CC(=O)Nc1ccc(C[NH+]2CCN(C)CC2)cc1", "score": -1.5216217041015625, "best_so_far": -0.0064347474835813046}
+{"call": 24350, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1cccc(Cl)c1", "score": -1.0713046789169312, "best_so_far": -0.0064347474835813046}
+{"call": 24351, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9056301116943359, "best_so_far": -0.0064347474835813046}
+{"call": 24352, "smiles": "O=C(N[C@@H]1CCC[C@H](N2CCCC2=O)C1)c1ccc(Cl)cc1", "score": -0.9894115924835205, "best_so_far": -0.0064347474835813046}
+{"call": 24353, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.2651166915893555, "best_so_far": -0.0064347474835813046}
+{"call": 24354, "smiles": "C[NH+]1CCC(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.138752818107605, "best_so_far": -0.0064347474835813046}
+{"call": 24355, "smiles": "O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)c1ccc(Cl)cc1", "score": -1.1166490316390991, "best_so_far": -0.0064347474835813046}
+{"call": 24356, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Br)CC2)cc1", "score": -0.9426618814468384, "best_so_far": -0.0064347474835813046}
+{"call": 24357, "smiles": "Cc1ccc([C@@H]2OCCC[C@@H]2NC(=O)c2ccccc2C)cc1", "score": -1.167934536933899, "best_so_far": -0.0064347474835813046}
+{"call": 24358, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(N)c1", "score": -1.0444815158843994, "best_so_far": -0.0064347474835813046}
+{"call": 24359, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(O)c1", "score": -1.1922284364700317, "best_so_far": -0.0064347474835813046}
+{"call": 24360, "smiles": "Cc1ccc(NC(=O)C2(c3ccccc3)CCCCC2)c(F)c1", "score": -1.2063660621643066, "best_so_far": -0.0064347474835813046}
+{"call": 24361, "smiles": "O=C(c1ccc2occc2c1)N1CC[C@H](Cc2ccccc2)C1", "score": -1.3899481296539307, "best_so_far": -0.0064347474835813046}
+{"call": 24362, "smiles": "O=C(Nc1cccc(Cl)c1F)C1CCN(c2ccccc2)CC1", "score": -0.8626089096069336, "best_so_far": -0.0064347474835813046}
+{"call": 24363, "smiles": "O=C1Cc2cc(CNC(=O)N3CCCCC3)ccc2N1", "score": -1.377934455871582, "best_so_far": -0.0064347474835813046}
+{"call": 24364, "smiles": "CC(C)(O)CC(=O)N[C@H]1CCCC[C@@H]1C[NH+]1CCCCC1", "score": -1.544232726097107, "best_so_far": -0.0064347474835813046}
+{"call": 24365, "smiles": "Cc1cc(NCc2ccc(N3CCCC3)cc2)c(C)cc1Br", "score": -0.9462174773216248, "best_so_far": -0.0064347474835813046}
+{"call": 24366, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Br)cc2)C1", "score": -1.235150694847107, "best_so_far": -0.0064347474835813046}
+{"call": 24367, "smiles": "O=C1NCCN(C(=O)Nc2ccccc2)[C@@H]1C1CCCCC1", "score": -1.2461179494857788, "best_so_far": -0.0064347474835813046}
+{"call": 24368, "smiles": "Cc1ccc(F)cc1C(=O)Nc1ccc(C2CCCCC2)cc1", "score": -1.009871482849121, "best_so_far": -0.0064347474835813046}
+{"call": 24369, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.9204370975494385, "best_so_far": -0.0064347474835813046}
+{"call": 24370, "smiles": "Cc1cc(O)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.074894666671753, "best_so_far": -0.0064347474835813046}
+{"call": 24371, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1cccc(F)c1", "score": -1.0660489797592163, "best_so_far": -0.0064347474835813046}
+{"call": 24372, "smiles": "CC1CC[NH+](C2CC(NC(=O)c3ccc(Br)cc3)C2)CC1", "score": -0.9627118110656738, "best_so_far": -0.0064347474835813046}
+{"call": 24373, "smiles": "Cn1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)cn1", "score": -1.1745411157608032, "best_so_far": -0.0064347474835813046}
+{"call": 24374, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0502324104309082, "best_so_far": -0.0064347474835813046}
+{"call": 24375, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@H](C)C2)nc1C", "score": -0.528182327747345, "best_so_far": -0.0064347474835813046}
+{"call": 24376, "smiles": "C[C@@H]1CN(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@H](C)C2)C[C@H](C)O1", "score": -0.8521230220794678, "best_so_far": -0.0064347474835813046}
+{"call": 24377, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)ccc1N", "score": -0.685840368270874, "best_so_far": -0.0064347474835813046}
+{"call": 24378, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(N)c2)CCN1c1ccc(F)cc1", "score": -0.5233452320098877, "best_so_far": -0.0064347474835813046}
+{"call": 24379, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)c1", "score": -0.8861708045005798, "best_so_far": -0.0064347474835813046}
+{"call": 24380, "smiles": "Cc1cccc(C(=O)N2CCN(CCc3ccccc3)CC2)c1", "score": -1.4343687295913696, "best_so_far": -0.0064347474835813046}
+{"call": 24381, "smiles": "Cc1cccc(C(=O)N2CCN(CCc3ccccc3)CC2)c1", "score": -1.423554539680481, "best_so_far": -0.0064347474835813046}
+{"call": 24382, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1", "score": -1.2443037033081055, "best_so_far": -0.0064347474835813046}
+{"call": 24383, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1cccc(F)c1", "score": -1.2009669542312622, "best_so_far": -0.0064347474835813046}
+{"call": 24384, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -0.9887027740478516, "best_so_far": -0.0064347474835813046}
+{"call": 24385, "smiles": "C[C@H]1CCC[C@@H](C(=O)N[C@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.1400164365768433, "best_so_far": -0.0064347474835813046}
+{"call": 24386, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(O)c1", "score": -1.046442985534668, "best_so_far": -0.0064347474835813046}
+{"call": 24387, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3571159839630127, "best_so_far": -0.0064347474835813046}
+{"call": 24388, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(-c2ccccc2)cc1", "score": -1.072275161743164, "best_so_far": -0.0064347474835813046}
+{"call": 24389, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(N)cc2)CC1", "score": -1.5586696863174438, "best_so_far": -0.0064347474835813046}
+{"call": 24390, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1181796789169312, "best_so_far": -0.0064347474835813046}
+{"call": 24391, "smiles": "Cc1cccnc1NC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.8520536422729492, "best_so_far": -0.0064347474835813046}
+{"call": 24392, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.9066168665885925, "best_so_far": -0.0064347474835813046}
+{"call": 24393, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccn3)CC2)c(Cl)c1", "score": -0.8610795140266418, "best_so_far": -0.0064347474835813046}
+{"call": 24394, "smiles": "O=C(c1ccccc1Br)N1CCC(Nc2ccc(F)cc2)CC1", "score": -0.8950065970420837, "best_so_far": -0.0064347474835813046}
+{"call": 24395, "smiles": "C[C@@H]1CN(c2ccc(C(=O)N3CC[C@H](C)[C@H](C)C3)cn2)C[C@H](C)O1", "score": -0.7199217081069946, "best_so_far": -0.0064347474835813046}
+{"call": 24396, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)C[C@H](C)O1", "score": -0.9240989089012146, "best_so_far": -0.0064347474835813046}
+{"call": 24397, "smiles": "C[C@@H]1CN(c2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@@H](C)O1", "score": -1.1362770795822144, "best_so_far": -0.0064347474835813046}
+{"call": 24398, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)C[C@H](C)O1", "score": -0.9341009855270386, "best_so_far": -0.0064347474835813046}
+{"call": 24399, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "score": -1.3578338623046875, "best_so_far": -0.0064347474835813046}
+{"call": 24400, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9300605654716492, "best_so_far": -0.0064347474835813046}
+{"call": 24401, "smiles": "CC1(NC(=O)c2ccc(Cl)cc2)CCN(c2ccccc2)CC1", "score": -1.3208938837051392, "best_so_far": -0.0064347474835813046}
+{"call": 24402, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.12386953830719, "best_so_far": -0.0064347474835813046}
+{"call": 24403, "smiles": "Cc1cc(C)c(NCc2ccc(N3CCCC3)cc2)cc1C", "score": -1.0182973146438599, "best_so_far": -0.0064347474835813046}
+{"call": 24404, "smiles": "Cc1cc(C)c(NCc2ccc(N3CCCC3)cc2)cc1F", "score": -0.9375098943710327, "best_so_far": -0.0064347474835813046}
+{"call": 24405, "smiles": "Cc1cc(Br)cc(NCc2ccc(N3CCCC3)cc2)c1C", "score": -0.8808552622795105, "best_so_far": -0.0064347474835813046}
+{"call": 24406, "smiles": "Cc1cc(NCc2ccc(N3CCCC3)nc2)c(F)cc1Cl", "score": -0.6869426965713501, "best_so_far": -0.0064347474835813046}
+{"call": 24407, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)ccc1Cl", "score": -0.4939362406730652, "best_so_far": -0.0064347474835813046}
+{"call": 24408, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.4661606550216675, "best_so_far": -0.0064347474835813046}
+{"call": 24409, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.5568629503250122, "best_so_far": -0.0064347474835813046}
+{"call": 24410, "smiles": "C[C@H]1CN(C(=O)c2ccc(Cl)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.3959379196166992, "best_so_far": -0.0064347474835813046}
+{"call": 24411, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)nc(C)n1", "score": -0.3575085401535034, "best_so_far": -0.0064347474835813046}
+{"call": 24412, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)nc1C", "score": -0.5648647546768188, "best_so_far": -0.0064347474835813046}
+{"call": 24413, "smiles": "Cc1cc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@@H](C)C2)nc(C)n1", "score": -0.3425193727016449, "best_so_far": -0.0064347474835813046}
+{"call": 24414, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)ccc1[O-]", "score": -0.6491706371307373, "best_so_far": -0.0064347474835813046}
+{"call": 24415, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)ccc1F", "score": -0.5562600493431091, "best_so_far": -0.0064347474835813046}
+{"call": 24416, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)cc1C", "score": -0.6235853433609009, "best_so_far": -0.0064347474835813046}
+{"call": 24417, "smiles": "Cc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H](C)C2)cc1C", "score": -0.6063504219055176, "best_so_far": -0.0064347474835813046}
+{"call": 24418, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@H](C)C2)cc1C", "score": -0.6107010245323181, "best_so_far": -0.0064347474835813046}
+{"call": 24419, "smiles": "c1cc(N2CCCC2)ccc1CNc1ccc2c(c1)OCO2", "score": -1.376394271850586, "best_so_far": -0.0064347474835813046}
+{"call": 24420, "smiles": "Fc1cc(Cl)c(NCc2ccc(N3CCCC3)nc2)cc1Br", "score": -0.6016474962234497, "best_so_far": -0.0064347474835813046}
+{"call": 24421, "smiles": "c1cc(N2CCCC2)ncc1CNc1ccc2c(c1)CCO2", "score": -1.2239961624145508, "best_so_far": -0.0064347474835813046}
+{"call": 24422, "smiles": "c1cc(N2CCCC2)ccc1CNc1ccc2c(c1)OCO2", "score": -1.5170408487319946, "best_so_far": -0.0064347474835813046}
+{"call": 24423, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)C[C@H](C)O1", "score": -0.9283692240715027, "best_so_far": -0.0064347474835813046}
+{"call": 24424, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)C[C@H](C)O1", "score": -0.9394829273223877, "best_so_far": -0.0064347474835813046}
+{"call": 24425, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)C[C@@H](C)O1", "score": -0.9276218414306641, "best_so_far": -0.0064347474835813046}
+{"call": 24426, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@H](C)O1", "score": -1.02560293674469, "best_so_far": -0.0064347474835813046}
+{"call": 24427, "smiles": "CCCCC(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.1872007846832275, "best_so_far": -0.0064347474835813046}
+{"call": 24428, "smiles": "CC(C)C(=O)NC1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "score": -0.6840426921844482, "best_so_far": -0.0064347474835813046}
+{"call": 24429, "smiles": "O=C(CCCF)NC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.2760742902755737, "best_so_far": -0.0064347474835813046}
+{"call": 24430, "smiles": "CCCCC(=O)NC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1839631795883179, "best_so_far": -0.0064347474835813046}
+{"call": 24431, "smiles": "C[C@@H]1CC(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H](C)C2)C[C@H](C)O1", "score": -0.7477107644081116, "best_so_far": -0.0064347474835813046}
+{"call": 24432, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)nc(C)n1", "score": -0.366792231798172, "best_so_far": -0.0064347474835813046}
+{"call": 24433, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@@H](C)C2)nc1C", "score": -0.5357005000114441, "best_so_far": -0.0064347474835813046}
+{"call": 24434, "smiles": "C[C@@H]1CC(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@@H](C)C2)C[C@H](C)O1", "score": -0.699192464351654, "best_so_far": -0.0064347474835813046}
+{"call": 24435, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -0.9569121599197388, "best_so_far": -0.0064347474835813046}
+{"call": 24436, "smiles": "O=C(Nc1ccc(Br)cc1Cl)N1CCC([NH+]2CCOCC2)CC1", "score": -0.8158736228942871, "best_so_far": -0.0064347474835813046}
+{"call": 24437, "smiles": "O=C(Nc1ccc(O)cc1O)N1CCC(c2ccccc2)CC1", "score": -1.1778979301452637, "best_so_far": -0.0064347474835813046}
+{"call": 24438, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC([NH+]2CCOCC2)CC1", "score": -0.9603938460350037, "best_so_far": -0.0064347474835813046}
+{"call": 24439, "smiles": "O=C(N[C@@H]1CCN(c2ccc(O)cc2)C1=O)c1ccccc1", "score": -1.2500407695770264, "best_so_far": -0.0064347474835813046}
+{"call": 24440, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.6531137228012085, "best_so_far": -0.0064347474835813046}
+{"call": 24441, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "score": -1.2247849702835083, "best_so_far": -0.0064347474835813046}
+{"call": 24442, "smiles": "O=S(=O)(CC(O)CNCc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3548061847686768, "best_so_far": -0.0064347474835813046}
+{"call": 24443, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1O", "score": -1.499463677406311, "best_so_far": -0.0064347474835813046}
+{"call": 24444, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)[C@@H](C)C2)ccc1O", "score": -0.6754142045974731, "best_so_far": -0.0064347474835813046}
+{"call": 24445, "smiles": "CC1CN(Cc2ccc(O)cc2)CCN1Cc1ccccc1", "score": -1.4856289625167847, "best_so_far": -0.0064347474835813046}
+{"call": 24446, "smiles": "O=C(c1ccc(Br)cc1)N1CCNCC1", "score": -1.5793803930282593, "best_so_far": -0.0064347474835813046}
+{"call": 24447, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(C(C)(C)C)cc1", "score": -1.1226226091384888, "best_so_far": -0.0064347474835813046}
+{"call": 24448, "smiles": "Cc1ccc(NC(=O)c2ccc(C(=O)C(=O)O)cc2)cc1", "score": -1.3689860105514526, "best_so_far": -0.0064347474835813046}
+{"call": 24449, "smiles": "[NH3+]c1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.430147647857666, "best_so_far": -0.0064347474835813046}
+{"call": 24450, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9788079857826233, "best_so_far": -0.0064347474835813046}
+{"call": 24451, "smiles": "CC(C)(C(=O)Nc1ccc(F)cc1)C(O)=NCc1ccccc1", "score": -1.2911361455917358, "best_so_far": -0.0064347474835813046}
+{"call": 24452, "smiles": "O=C(Nc1nc2ccccc2o1)c1ccc(-c2ccco2)cc1", "score": -1.1878254413604736, "best_so_far": -0.0064347474835813046}
+{"call": 24453, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.1471011638641357, "best_so_far": -0.0064347474835813046}
+{"call": 24454, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9740010499954224, "best_so_far": -0.0064347474835813046}
+{"call": 24455, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Br)s2)CC1", "score": -0.9647992849349976, "best_so_far": -0.0064347474835813046}
+{"call": 24456, "smiles": "CC(C)[C@H]([NH3+])C(=O)NC1CC[NH+](Cc2ccccc2)CC1", "score": -1.4647190570831299, "best_so_far": -0.0064347474835813046}
+{"call": 24457, "smiles": "C[C@@H](c1ccccc1)N1CCN(C(=O)c2cccc(Br)c2)CC1", "score": -1.085215449333191, "best_so_far": -0.0064347474835813046}
+{"call": 24458, "smiles": "CCOc1ccc(NC(=O)c2ccc(C)o2)cc1", "score": -1.6470425128936768, "best_so_far": -0.0064347474835813046}
+{"call": 24459, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Br)s2)CC1", "score": -0.964804470539093, "best_so_far": -0.0064347474835813046}
+{"call": 24460, "smiles": "O=C(Nc1nnc2ccccn12)c1ccccc1-c1nn[n-]n1", "score": -0.7086154222488403, "best_so_far": -0.0064347474835813046}
+{"call": 24461, "smiles": "O=C(Cn1cnc2ccccc21)NCc1ccc(F)cc1", "score": -1.2434024810791016, "best_so_far": -0.0064347474835813046}
+{"call": 24462, "smiles": "CC[C@@H]1CCC[NH+](Cc2cccnc2)C1", "score": -1.7559159994125366, "best_so_far": -0.0064347474835813046}
+{"call": 24463, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1ccc2[nH]ncc2c1", "score": -1.1371641159057617, "best_so_far": -0.0064347474835813046}
+{"call": 24464, "smiles": "O=C(N[C@@H]1CCCNC1=O)c1ccc(-c2ccccc2)cc1", "score": -1.2893105745315552, "best_so_far": -0.0064347474835813046}
+{"call": 24465, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9252050518989563, "best_so_far": -0.0064347474835813046}
+{"call": 24466, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(CC(C)(C)O)cc2)C1", "score": -1.5260790586471558, "best_so_far": -0.0064347474835813046}
+{"call": 24467, "smiles": "Cc1nc(NC(=O)N2CCC(c3cnn(C)c3)CC2)cs1", "score": -0.8621324896812439, "best_so_far": -0.0064347474835813046}
+{"call": 24468, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1636366844177246, "best_so_far": -0.0064347474835813046}
+{"call": 24469, "smiles": "CC(=O)N[C@H]1CCCN(C(=O)Cc2ccc(Br)cc2)C1", "score": -1.2778347730636597, "best_so_far": -0.0064347474835813046}
+{"call": 24470, "smiles": "Cc1cc(CNc2ccc(F)cc2C)n(-c2ccccc2)n1", "score": -0.9310159683227539, "best_so_far": -0.0064347474835813046}
+{"call": 24471, "smiles": "O=C([C@@H]1CCCC[C@@H]1c1ccc(F)cc1)N1CCOC2(CCOCC2)C1", "score": -1.0653127431869507, "best_so_far": -0.0064347474835813046}
+{"call": 24472, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.0484375953674316, "best_so_far": -0.0064347474835813046}
+{"call": 24473, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0778844356536865, "best_so_far": -0.0064347474835813046}
+{"call": 24474, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0046708583831787, "best_so_far": -0.0064347474835813046}
+{"call": 24475, "smiles": "N[C@@H]1CCCC[C@@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9050092101097107, "best_so_far": -0.0064347474835813046}
+{"call": 24476, "smiles": "Oc1ccc(CN2CC[NH+](Cc3cccc(Br)c3)CC2)cc1", "score": -1.3419400453567505, "best_so_far": -0.0064347474835813046}
+{"call": 24477, "smiles": "O=C(Nc1ccccc1I)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7985714673995972, "best_so_far": -0.0064347474835813046}
+{"call": 24478, "smiles": "Cc1cccc(N2CCC[C@H](NC(=O)N3CCCC[C@@H]3C)C2)c1", "score": -1.0352238416671753, "best_so_far": -0.0064347474835813046}
+{"call": 24479, "smiles": "CCCC(=O)Nc1ccccc1-c1nc(-c2ccccc2)no1", "score": -1.2124594449996948, "best_so_far": -0.0064347474835813046}
+{"call": 24480, "smiles": "O=C(Nc1ccccc1N1CCNC1=O)c1ccc(Cl)cc1", "score": -1.008640170097351, "best_so_far": -0.0064347474835813046}
+{"call": 24481, "smiles": "O=C(C[NH+]1CCOCC1)Nc1ccc(Cl)cc1", "score": -1.6535698175430298, "best_so_far": -0.0064347474835813046}
+{"call": 24482, "smiles": "OC(COc1ccccc1-c1nn[nH]n1)=NCc1ccccc1", "score": -1.2672760486602783, "best_so_far": -0.0064347474835813046}
+{"call": 24483, "smiles": "Cc1cc(C[C@H]2CCCN(C(=O)c3cc(Cl)cs3)C2)no1", "score": -0.961632490158081, "best_so_far": -0.0064347474835813046}
+{"call": 24484, "smiles": "Cc1cc([C@H]2CCCN(C(=O)c3ccc4c(c3)C[C@H](C)O4)C2)no1", "score": -0.8990660905838013, "best_so_far": -0.0064347474835813046}
+{"call": 24485, "smiles": "O=C(O)c1c[nH]c(C(=O)N2CCC(c3ccccc3)CC2)c1", "score": -1.3613784313201904, "best_so_far": -0.0064347474835813046}
+{"call": 24486, "smiles": "Cc1ccc(C(=O)N2CCC(c3nc4c(s3)CC[C@@H](C)C4)CC2)o1", "score": -0.4443628191947937, "best_so_far": -0.0064347474835813046}
+{"call": 24487, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2F)C1)c1cccc(F)c1", "score": -1.1874065399169922, "best_so_far": -0.0064347474835813046}
+{"call": 24488, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.001781940460205, "best_so_far": -0.0064347474835813046}
+{"call": 24489, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0480327606201172, "best_so_far": -0.0064347474835813046}
+{"call": 24490, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9775477051734924, "best_so_far": -0.0064347474835813046}
+{"call": 24491, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.0475322008132935, "best_so_far": -0.0064347474835813046}
+{"call": 24492, "smiles": "O=C(Cc1cccnc1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.4621925354003906, "best_so_far": -0.0064347474835813046}
+{"call": 24493, "smiles": "Cc1cc(C)cc(CNc2ccc(-c3ccccc3)cn2)c1", "score": -1.2526599168777466, "best_so_far": -0.0064347474835813046}
+{"call": 24494, "smiles": "Cc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1", "score": -1.4757444858551025, "best_so_far": -0.0064347474835813046}
+{"call": 24495, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6852811574935913, "best_so_far": -0.0064347474835813046}
+{"call": 24496, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846714973449707, "best_so_far": -0.0064347474835813046}
+{"call": 24497, "smiles": "O=C(c1cccc(F)c1O)N1CCN(Cc2ccccc2)CC1", "score": -1.0758339166641235, "best_so_far": -0.0064347474835813046}
+{"call": 24498, "smiles": "O=C(c1cccc(F)c1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8317505717277527, "best_so_far": -0.0064347474835813046}
+{"call": 24499, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2100433111190796, "best_so_far": -0.0064347474835813046}
+{"call": 24500, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0286277532577515, "best_so_far": -0.0064347474835813046}
+{"call": 24501, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1584426164627075, "best_so_far": -0.0064347474835813046}
+{"call": 24502, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9309112429618835, "best_so_far": -0.0064347474835813046}
+{"call": 24503, "smiles": "O=C([O-])c1ccc(C(=O)N2CCC(c3ccccc3)CC2)o1", "score": -1.378235101699829, "best_so_far": -0.0064347474835813046}
+{"call": 24504, "smiles": "O=C(O)c1cc(C(=O)N2CCC(c3ccccc3)CC2)on1", "score": -1.2103261947631836, "best_so_far": -0.0064347474835813046}
+{"call": 24505, "smiles": "O=C(c1cc(-c2cccs2)n[nH]1)N1CCC(c2nccs2)CC1", "score": -0.7736725211143494, "best_so_far": -0.0064347474835813046}
+{"call": 24506, "smiles": "O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1", "score": -1.2244635820388794, "best_so_far": -0.0064347474835813046}
+{"call": 24507, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4558953046798706, "best_so_far": -0.0064347474835813046}
+{"call": 24508, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39372819662094116, "best_so_far": -0.0064347474835813046}
+{"call": 24509, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7650141716003418, "best_so_far": -0.0064347474835813046}
+{"call": 24510, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6308813691139221, "best_so_far": -0.0064347474835813046}
+{"call": 24511, "smiles": "Cc1cccnc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9241570830345154, "best_so_far": -0.0064347474835813046}
+{"call": 24512, "smiles": "O=C(c1cccc(O)c1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.240444302558899, "best_so_far": -0.0064347474835813046}
+{"call": 24513, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9896028637886047, "best_so_far": -0.0064347474835813046}
+{"call": 24514, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3C)CC2)c1", "score": -1.1009000539779663, "best_so_far": -0.0064347474835813046}
+{"call": 24515, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8654453754425049, "best_so_far": -0.0064347474835813046}
+{"call": 24516, "smiles": "O=C(c1ccsc1)N1CCN(C(=O)c2cccc(F)c2)CC1", "score": -1.0715962648391724, "best_so_far": -0.0064347474835813046}
+{"call": 24517, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8000543117523193, "best_so_far": -0.0064347474835813046}
+{"call": 24518, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.075989007949829, "best_so_far": -0.0064347474835813046}
+{"call": 24519, "smiles": "O=C([O-])[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1", "score": -0.9914092421531677, "best_so_far": -0.0064347474835813046}
+{"call": 24520, "smiles": "Cc1cc(C(=O)N2CCC[C@@H](Cc3ncc(C)s3)C2)no1", "score": -0.9345369935035706, "best_so_far": -0.0064347474835813046}
+{"call": 24521, "smiles": "O=C([O-])[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1", "score": -0.9898025989532471, "best_so_far": -0.0064347474835813046}
+{"call": 24522, "smiles": "O=C(c1csc(-c2cccs2)n1)N1CCC[C@@H](c2nn[n-]n2)C1", "score": -0.6063930988311768, "best_so_far": -0.0064347474835813046}
+{"call": 24523, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2cccc(Cl)c2)CC1", "score": -0.8147960901260376, "best_so_far": -0.0064347474835813046}
+{"call": 24524, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC2CC(c3cccc(Br)c3)C2)C1", "score": -1.0217536687850952, "best_so_far": -0.0064347474835813046}
+{"call": 24525, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)C1", "score": -1.0612175464630127, "best_so_far": -0.0064347474835813046}
+{"call": 24526, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)o1", "score": -1.144652009010315, "best_so_far": -0.0064347474835813046}
+{"call": 24527, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0847525596618652, "best_so_far": -0.0064347474835813046}
+{"call": 24528, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.035130500793457, "best_so_far": -0.0064347474835813046}
+{"call": 24529, "smiles": "CCCCC(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.248092532157898, "best_so_far": -0.0064347474835813046}
+{"call": 24530, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9061862826347351, "best_so_far": -0.0064347474835813046}
+{"call": 24531, "smiles": "Cc1cc(C(=O)N2CCC[C@H](Cc3ccc(C)s3)C2)no1", "score": -1.0852608680725098, "best_so_far": -0.0064347474835813046}
+{"call": 24532, "smiles": "Cc1cc(C(=O)N2CCC[C@H](Cc3ccc(C)o3)C2)no1", "score": -1.4304749965667725, "best_so_far": -0.0064347474835813046}
+{"call": 24533, "smiles": "Cc1cc(C(=O)N2CCC[C@@H](Cc3ccc(C)s3)C2)n[nH]1", "score": -0.9635154008865356, "best_so_far": -0.0064347474835813046}
+{"call": 24534, "smiles": "Cc1cc(CC2CCCN(C(=O)c3ccc(C)o3)C2)no1", "score": -1.287085771560669, "best_so_far": -0.0064347474835813046}
+{"call": 24535, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5544388890266418, "best_so_far": -0.0064347474835813046}
+{"call": 24536, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5143274664878845, "best_so_far": -0.0064347474835813046}
+{"call": 24537, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3947637379169464, "best_so_far": -0.0064347474835813046}
+{"call": 24538, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5330580472946167, "best_so_far": -0.0064347474835813046}
+{"call": 24539, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.40285053849220276, "best_so_far": -0.0064347474835813046}
+{"call": 24540, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4387253224849701, "best_so_far": -0.0064347474835813046}
+{"call": 24541, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5338095426559448, "best_so_far": -0.0064347474835813046}
+{"call": 24542, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46086013317108154, "best_so_far": -0.0064347474835813046}
+{"call": 24543, "smiles": "O=C(c1csc(-c2cccs2)n1)N1CCC[C@@H](n2cccn2)C1", "score": -0.8249277472496033, "best_so_far": -0.0064347474835813046}
+{"call": 24544, "smiles": "O=C(c1cc(-c2cccs2)on1)N1CCC[C@@H](c2nn[n-]n2)C1", "score": -0.7844379544258118, "best_so_far": -0.0064347474835813046}
+{"call": 24545, "smiles": "O=C(c1csc(-c2ccco2)n1)N1CCC[C@H](c2nn[n-]n2)C1", "score": -0.7208757400512695, "best_so_far": -0.0064347474835813046}
+{"call": 24546, "smiles": "O=C(c1csc(-c2cccs2)n1)N1CCC[C@H](c2nn[n-]n2)C1", "score": -0.691345751285553, "best_so_far": -0.0064347474835813046}
+{"call": 24547, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39406663179397583, "best_so_far": -0.0064347474835813046}
+{"call": 24548, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.45436546206474304, "best_so_far": -0.0064347474835813046}
+{"call": 24549, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.5863935947418213, "best_so_far": -0.0064347474835813046}
+{"call": 24550, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4800640642642975, "best_so_far": -0.0064347474835813046}
+{"call": 24551, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6508011817932129, "best_so_far": -0.0064347474835813046}
+{"call": 24552, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3921900987625122, "best_so_far": -0.0064347474835813046}
+{"call": 24553, "smiles": "O=C(c1cccc2cc(Br)ccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46648716926574707, "best_so_far": -0.0064347474835813046}
+{"call": 24554, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCCC4)CC2)cc1", "score": -0.8094456195831299, "best_so_far": -0.0064347474835813046}
+{"call": 24555, "smiles": "O=C(c1cc(-c2cccs2)no1)N1CCC(c2nccs2)CC1", "score": -0.8806451559066772, "best_so_far": -0.0064347474835813046}
+{"call": 24556, "smiles": "O=C(c1cc(-c2ccco2)on1)N1CCC(c2nccs2)CC1", "score": -1.0010497570037842, "best_so_far": -0.0064347474835813046}
+{"call": 24557, "smiles": "O=C(c1cc(-c2cccs2)[nH]n1)N1CCC(c2nccs2)CC1", "score": -0.7610306739807129, "best_so_far": -0.0064347474835813046}
+{"call": 24558, "smiles": "O=C(c1cc(-c2cccs2)on1)N1CCC(c2ncon2)CC1", "score": -0.9551376104354858, "best_so_far": -0.0064347474835813046}
+{"call": 24559, "smiles": "CC(C)(C)[C@H]([NH3+])C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8057579398155212, "best_so_far": -0.0064347474835813046}
+{"call": 24560, "smiles": "CN(C)C(O)=NCC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8997249603271484, "best_so_far": -0.0064347474835813046}
+{"call": 24561, "smiles": "C[C@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(C)(C)C", "score": -0.8130334615707397, "best_so_far": -0.0064347474835813046}
+{"call": 24562, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.6737473011016846, "best_so_far": -0.0064347474835813046}
+{"call": 24563, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9811484813690186, "best_so_far": -0.0064347474835813046}
+{"call": 24564, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.9830357432365417, "best_so_far": -0.0064347474835813046}
+{"call": 24565, "smiles": "[NH3+]c1ccccc1NC(=O)C1CCN(c2cccc(F)c2)CC1", "score": -1.0090972185134888, "best_so_far": -0.0064347474835813046}
+{"call": 24566, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2cccc(Cl)c2)CC1", "score": -1.0620659589767456, "best_so_far": -0.0064347474835813046}
+{"call": 24567, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0560863018035889, "best_so_far": -0.0064347474835813046}
+{"call": 24568, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1C", "score": -0.7752373814582825, "best_so_far": -0.0064347474835813046}
+{"call": 24569, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(O)nc3)cc2)cc1", "score": -1.3159430027008057, "best_so_far": -0.0064347474835813046}
+{"call": 24570, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(F)cc2)CCN1c1ccccc1", "score": -1.074609637260437, "best_so_far": -0.0064347474835813046}
+{"call": 24571, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CCC(C[NH+]2CCCC2)CC1", "score": -1.126526117324829, "best_so_far": -0.0064347474835813046}
+{"call": 24572, "smiles": "O=C(Nc1cccnc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9865585565567017, "best_so_far": -0.0064347474835813046}
+{"call": 24573, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.098702311515808, "best_so_far": -0.0064347474835813046}
+{"call": 24574, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1C[C@H](c2cccc(F)c2)C1", "score": -1.1144087314605713, "best_so_far": -0.0064347474835813046}
+{"call": 24575, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172397255897522, "best_so_far": -0.0064347474835813046}
+{"call": 24576, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(F)ccc1Br", "score": -0.9448577165603638, "best_so_far": -0.0064347474835813046}
+{"call": 24577, "smiles": "O=C(NC[C@H](O)Cc1cccc(Br)c1)c1ccc(F)cc1", "score": -1.4289849996566772, "best_so_far": -0.0064347474835813046}
+{"call": 24578, "smiles": "C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "score": -1.4241031408309937, "best_so_far": -0.0064347474835813046}
+{"call": 24579, "smiles": "O=C([C@H]1CCC2(CC[NH2+]CC2)C1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6558392643928528, "best_so_far": -0.0064347474835813046}
+{"call": 24580, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccccc2Cl)cc1", "score": -0.9807962775230408, "best_so_far": -0.0064347474835813046}
+{"call": 24581, "smiles": "Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(F)cc2)cc1", "score": -1.4882029294967651, "best_so_far": -0.0064347474835813046}
+{"call": 24582, "smiles": "C[NH+]1CCC[C@H](C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)C1", "score": -1.1868946552276611, "best_so_far": -0.0064347474835813046}
+{"call": 24583, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0199685096740723, "best_so_far": -0.0064347474835813046}
+{"call": 24584, "smiles": "O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccccc1F", "score": -1.1705029010772705, "best_so_far": -0.0064347474835813046}
+{"call": 24585, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2136380672454834, "best_so_far": -0.0064347474835813046}
+{"call": 24586, "smiles": "Nc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cc1", "score": -1.5571759939193726, "best_so_far": -0.0064347474835813046}
+{"call": 24587, "smiles": "Cc1ccc(N2CCC(NCc3ccc(Br)cc3)CC2)cc1", "score": -1.1303184032440186, "best_so_far": -0.0064347474835813046}
+{"call": 24588, "smiles": "C[C@](O)(CC(=O)NCc1ccccc1)c1ccc(Br)cc1", "score": -1.4891242980957031, "best_so_far": -0.0064347474835813046}
+{"call": 24589, "smiles": "Cc1ccc(-c2ccc(OCc3ccc(Br)cc3)cc2)cc1", "score": -1.2606030702590942, "best_so_far": -0.0064347474835813046}
+{"call": 24590, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1843167543411255, "best_so_far": -0.0064347474835813046}
+{"call": 24591, "smiles": "CS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.2008639574050903, "best_so_far": -0.0064347474835813046}
+{"call": 24592, "smiles": "Cc1nnc(C[NH+]2CCN(CCc3ccc(O)cc3)CC2)s1", "score": -1.09364652633667, "best_so_far": -0.0064347474835813046}
+{"call": 24593, "smiles": "C[C@@H]1CC[C@@H](C(=O)N[C@@H]2CCO[C@@H]2c2cccc(F)c2)C1", "score": -1.2974944114685059, "best_so_far": -0.0064347474835813046}
+{"call": 24594, "smiles": "CCc1ccc(NCC(=O)N2CCc3cc(F)ccc3C2)cc1", "score": -0.969352662563324, "best_so_far": -0.0064347474835813046}
+{"call": 24595, "smiles": "CC(C)(CNC(=O)c1ccc(N)cc1)c1ccc(Cl)cc1", "score": -1.1402390003204346, "best_so_far": -0.0064347474835813046}
+{"call": 24596, "smiles": "O=C(Nc1ccccc1)C(=O)Nc1ccc(Br)c(F)c1", "score": -1.4097310304641724, "best_so_far": -0.0064347474835813046}
+{"call": 24597, "smiles": "CC(C)(C)c1ccc(NC(=O)Cc2ccc(F)nc2)cc1", "score": -1.1951571702957153, "best_so_far": -0.0064347474835813046}
+{"call": 24598, "smiles": "C[C@@H]1C[C@@H](C(=O)NC2CCC(F)CC2)CCN1c1ccccc1", "score": -0.9677670001983643, "best_so_far": -0.0064347474835813046}
+{"call": 24599, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0189645290374756, "best_so_far": -0.0064347474835813046}
+{"call": 24600, "smiles": "Cc1ncoc1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2Cl)C1", "score": -0.7426201701164246, "best_so_far": -0.0064347474835813046}
+{"call": 24601, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6615458726882935, "best_so_far": -0.0064347474835813046}
+{"call": 24602, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.1140114068984985, "best_so_far": -0.0064347474835813046}
+{"call": 24603, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5303711295127869, "best_so_far": -0.0064347474835813046}
+{"call": 24604, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5348014831542969, "best_so_far": -0.0064347474835813046}
+{"call": 24605, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.0465409755706787, "best_so_far": -0.0064347474835813046}
+{"call": 24606, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.1124582290649414, "best_so_far": -0.0064347474835813046}
+{"call": 24607, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@H]([NH+]2CCOCC2)C1", "score": -1.0383840799331665, "best_so_far": -0.0064347474835813046}
+{"call": 24608, "smiles": "CC1CCCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.3645559549331665, "best_so_far": -0.0064347474835813046}
+{"call": 24609, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8920918703079224, "best_so_far": -0.0064347474835813046}
+{"call": 24610, "smiles": "Cc1cccnc1CNC(=O)c1ccc2c(c1)C[C@H](C)O2", "score": -1.009026288986206, "best_so_far": -0.0064347474835813046}
+{"call": 24611, "smiles": "O=C(NC[C@@H](O)Cc1cccc(Br)c1)c1ccc(F)cc1", "score": -1.278450846672058, "best_so_far": -0.0064347474835813046}
+{"call": 24612, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.9270119071006775, "best_so_far": -0.0064347474835813046}
+{"call": 24613, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9646012783050537, "best_so_far": -0.0064347474835813046}
+{"call": 24614, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)cn1", "score": -1.0012789964675903, "best_so_far": -0.0064347474835813046}
+{"call": 24615, "smiles": "CC(C)[C@@H](O)C(=O)NC1CCC(Oc2ccccc2)CC1", "score": -1.5253125429153442, "best_so_far": -0.0064347474835813046}
+{"call": 24616, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccccc3)CC2)cc1C", "score": -1.2647942304611206, "best_so_far": -0.0064347474835813046}
+{"call": 24617, "smiles": "Oc1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1O", "score": -1.4785652160644531, "best_so_far": -0.0064347474835813046}
+{"call": 24618, "smiles": "c1ccc(N2CC[NH+](C3CC[NH+](Cc4ccon4)CC3)CC2)cc1", "score": -1.3185186386108398, "best_so_far": -0.0064347474835813046}
+{"call": 24619, "smiles": "CCc1occc1C(=O)NCCc1ncc(C)s1", "score": -1.3799240589141846, "best_so_far": -0.0064347474835813046}
+{"call": 24620, "smiles": "CCc1ccc(NC(=O)C[NH+]2CCOc3ccccc3C2)cc1", "score": -1.5001471042633057, "best_so_far": -0.0064347474835813046}
+{"call": 24621, "smiles": "CCc1ccc(OCC(=O)Nc2ccccc2F)cc1", "score": -1.6041592359542847, "best_so_far": -0.0064347474835813046}
+{"call": 24622, "smiles": "CCOc1ccc(Br)cc1Nc1cccc(CC)c1", "score": -1.4047924280166626, "best_so_far": -0.0064347474835813046}
+{"call": 24623, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(N)cc3)CC2)cc1", "score": -1.4025568962097168, "best_so_far": -0.0064347474835813046}
+{"call": 24624, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0701286792755127, "best_so_far": -0.0064347474835813046}
+{"call": 24625, "smiles": "Cc1cc(Br)ccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1", "score": -0.9683118462562561, "best_so_far": -0.0064347474835813046}
+{"call": 24626, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2[nH]1", "score": -1.24745512008667, "best_so_far": -0.0064347474835813046}
+{"call": 24627, "smiles": "Cn1ccc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)n1", "score": -1.0857620239257812, "best_so_far": -0.0064347474835813046}
+{"call": 24628, "smiles": "Cc1csc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)n1", "score": -0.9165048003196716, "best_so_far": -0.0064347474835813046}
+{"call": 24629, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1044121980667114, "best_so_far": -0.0064347474835813046}
+{"call": 24630, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2)CC1", "score": -1.320331335067749, "best_so_far": -0.0064347474835813046}
+{"call": 24631, "smiles": "Cc1ccc(N2CCN(C=O)CC2)cc1", "score": -1.7229057550430298, "best_so_far": -0.0064347474835813046}
+{"call": 24632, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3O)CC2)cc1", "score": -1.1510999202728271, "best_so_far": -0.0064347474835813046}
+{"call": 24633, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5808103680610657, "best_so_far": -0.0064347474835813046}
+{"call": 24634, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273491740226746, "best_so_far": -0.0064347474835813046}
+{"call": 24635, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c4cccnc34)CC2)cc1", "score": -0.5609344840049744, "best_so_far": -0.0064347474835813046}
+{"call": 24636, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36113184690475464, "best_so_far": -0.0064347474835813046}
+{"call": 24637, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7884032726287842, "best_so_far": -0.0064347474835813046}
+{"call": 24638, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2c1", "score": -0.5602059960365295, "best_so_far": -0.0064347474835813046}
+{"call": 24639, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2o1", "score": -0.36038583517074585, "best_so_far": -0.0064347474835813046}
+{"call": 24640, "smiles": "Cc1nc2ccc(C(=O)N3CCC[C@@H](c4ccc(F)cc4F)C3)cc2[nH]1", "score": -0.2778531014919281, "best_so_far": -0.0064347474835813046}
+{"call": 24641, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -1.0202724933624268, "best_so_far": -0.0064347474835813046}
+{"call": 24642, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2[nH]1", "score": -0.20871159434318542, "best_so_far": -0.0064347474835813046}
+{"call": 24643, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC[C@@H](Cc2ccccc2)C1", "score": -0.9021056890487671, "best_so_far": -0.0064347474835813046}
+{"call": 24644, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@H](c2ccccc2)C1", "score": -0.9067774415016174, "best_so_far": -0.0064347474835813046}
+{"call": 24645, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(Cc2ccccc2)CC1", "score": -0.9284512996673584, "best_so_far": -0.0064347474835813046}
+{"call": 24646, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(Cc2ccccc2)CC1", "score": -0.9247238636016846, "best_so_far": -0.0064347474835813046}
+{"call": 24647, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCOC[C@@H]1c1ccccc1F", "score": -1.0091240406036377, "best_so_far": -0.0064347474835813046}
+{"call": 24648, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCCC[C@@H]1c1ccccc1", "score": -0.8821337819099426, "best_so_far": -0.0064347474835813046}
+{"call": 24649, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@@H]2c2ccccc2)c(F)c1", "score": -1.1532987356185913, "best_so_far": -0.0064347474835813046}
+{"call": 24650, "smiles": "Cc1ccc(C(=O)NCC(C)(C)C)nc1-c1ccccc1", "score": -1.1417951583862305, "best_so_far": -0.0064347474835813046}
+{"call": 24651, "smiles": "Cc1cccnc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0032546520233154, "best_so_far": -0.0064347474835813046}
+{"call": 24652, "smiles": "O=C(N[C@H]1CC=CCC1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.3159633874893188, "best_so_far": -0.0064347474835813046}
+{"call": 24653, "smiles": "CC(C)(C)CNC(=O)N1CCC(c2ccc(Br)cc2)CC1", "score": -1.0758998394012451, "best_so_far": -0.0064347474835813046}
+{"call": 24654, "smiles": "C[C@H]1CN(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)CCO1", "score": -1.388141393661499, "best_so_far": -0.0064347474835813046}
+{"call": 24655, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@H]1NC(=O)c1ccc(F)cc1", "score": -1.0432225465774536, "best_so_far": -0.0064347474835813046}
+{"call": 24656, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)CCCC3)cc1", "score": -1.1906908750534058, "best_so_far": -0.0064347474835813046}
+{"call": 24657, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0836485624313354, "best_so_far": -0.0064347474835813046}
+{"call": 24658, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.1845812797546387, "best_so_far": -0.0064347474835813046}
+{"call": 24659, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9245157241821289, "best_so_far": -0.0064347474835813046}
+{"call": 24660, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "score": -0.9217583537101746, "best_so_far": -0.0064347474835813046}
+{"call": 24661, "smiles": "Nc1ccc(NC(=O)[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.252210259437561, "best_so_far": -0.0064347474835813046}
+{"call": 24662, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)no1", "score": -1.0324599742889404, "best_so_far": -0.0064347474835813046}
+{"call": 24663, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2o1", "score": -0.3616272211074829, "best_so_far": -0.0064347474835813046}
+{"call": 24664, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2o1", "score": -0.3668271005153656, "best_so_far": -0.0064347474835813046}
+{"call": 24665, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2[nH]1", "score": -0.2068132609128952, "best_so_far": -0.0064347474835813046}
+{"call": 24666, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2[nH]1", "score": -0.20095695555210114, "best_so_far": -0.0064347474835813046}
+{"call": 24667, "smiles": "Cc1nc2ccc(C(=O)N3CCC[C@@H](c4ccc(F)cc4F)C3)cc2[nH]1", "score": -0.2859012186527252, "best_so_far": -0.0064347474835813046}
+{"call": 24668, "smiles": "Cc1nc2ccc(C(=O)N3CCC[C@H](c4ccc(F)cc4F)C3)cc2s1", "score": -0.19595283269882202, "best_so_far": -0.0064347474835813046}
+{"call": 24669, "smiles": "Cc1nc2ccc(C(=O)N3CCC[C@H](c4ccc(F)cc4F)C3)cn2n1", "score": -0.2565207779407501, "best_so_far": -0.0064347474835813046}
+{"call": 24670, "smiles": "Cc1nc2ccc(C(=O)N3CCC[C@H](c4ccc(F)cc4F)C3)cc2o1", "score": -0.33818647265434265, "best_so_far": -0.0064347474835813046}
+{"call": 24671, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6616965532302856, "best_so_far": -0.0064347474835813046}
+{"call": 24672, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.356332391500473, "best_so_far": -0.0064347474835813046}
+{"call": 24673, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2s1", "score": -0.12202982604503632, "best_so_far": -0.0064347474835813046}
+{"call": 24674, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2o1", "score": -0.3527202606201172, "best_so_far": -0.0064347474835813046}
+{"call": 24675, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45198357105255127, "best_so_far": -0.0064347474835813046}
+{"call": 24676, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.44707775115966797, "best_so_far": -0.0064347474835813046}
+{"call": 24677, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7863377332687378, "best_so_far": -0.0064347474835813046}
+{"call": 24678, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3455124795436859, "best_so_far": -0.0064347474835813046}
+{"call": 24679, "smiles": "C[C@@H]1COc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2C1", "score": -0.6763883829116821, "best_so_far": -0.0064347474835813046}
+{"call": 24680, "smiles": "O=C([C@H]1CCc2ccccc2SC1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5561429858207703, "best_so_far": -0.0064347474835813046}
+{"call": 24681, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7639431953430176, "best_so_far": -0.0064347474835813046}
+{"call": 24682, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5271072387695312, "best_so_far": -0.0064347474835813046}
+{"call": 24683, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)cc1", "score": -0.496770441532135, "best_so_far": -0.0064347474835813046}
+{"call": 24684, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "score": -0.8343270421028137, "best_so_far": -0.0064347474835813046}
+{"call": 24685, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2n1", "score": -0.6336204409599304, "best_so_far": -0.0064347474835813046}
+{"call": 24686, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.526741623878479, "best_so_far": -0.0064347474835813046}
+{"call": 24687, "smiles": "O=C(c1ccc(Cl)c2nccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.21267952024936676, "best_so_far": -0.0064347474835813046}
+{"call": 24688, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)cc1", "score": -0.4313546419143677, "best_so_far": -0.0064347474835813046}
+{"call": 24689, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8888866901397705, "best_so_far": -0.0064347474835813046}
+{"call": 24690, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)c1", "score": -0.9955153465270996, "best_so_far": -0.0064347474835813046}
+{"call": 24691, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.4971899390220642, "best_so_far": -0.0064347474835813046}
+{"call": 24692, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.46495601534843445, "best_so_far": -0.0064347474835813046}
+{"call": 24693, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7633128762245178, "best_so_far": -0.0064347474835813046}
+{"call": 24694, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.9471315145492554, "best_so_far": -0.0064347474835813046}
+{"call": 24695, "smiles": "COc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)c1", "score": -1.2971192598342896, "best_so_far": -0.0064347474835813046}
+{"call": 24696, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2)C1", "score": -1.1450799703598022, "best_so_far": -0.0064347474835813046}
+{"call": 24697, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)C1CC(F)(F)C1", "score": -1.1753253936767578, "best_so_far": -0.0064347474835813046}
+{"call": 24698, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.984861433506012, "best_so_far": -0.0064347474835813046}
+{"call": 24699, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1823177337646484, "best_so_far": -0.0064347474835813046}
+{"call": 24700, "smiles": "Cc1cccc2c1nc(C)n2CCNC(=O)[C@H]1CCCO1", "score": -0.9359942674636841, "best_so_far": -0.0064347474835813046}
+{"call": 24701, "smiles": "Cc1cc(NC(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1661213636398315, "best_so_far": -0.0064347474835813046}
+{"call": 24702, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382979154586792, "best_so_far": -0.0064347474835813046}
+{"call": 24703, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8426915407180786, "best_so_far": -0.0064347474835813046}
+{"call": 24704, "smiles": "O=C([C@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.1767827272415161, "best_so_far": -0.0064347474835813046}
+{"call": 24705, "smiles": "NC(=O)C1CCN(C(=O)c2cccc(-c3nn[n-]n3)c2)CC1", "score": -0.8596296310424805, "best_so_far": -0.0064347474835813046}
+{"call": 24706, "smiles": "CC(C)C(=O)NCCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.3118058443069458, "best_so_far": -0.0064347474835813046}
+{"call": 24707, "smiles": "CCCCC(=O)N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -1.1927807331085205, "best_so_far": -0.0064347474835813046}
+{"call": 24708, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.1375939846038818, "best_so_far": -0.0064347474835813046}
+{"call": 24709, "smiles": "N#Cc1ccc(COC(=O)Cc2ccc(O)cc2)cc1", "score": -1.5892409086227417, "best_so_far": -0.0064347474835813046}
+{"call": 24710, "smiles": "Fc1cccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1", "score": -1.2136077880859375, "best_so_far": -0.0064347474835813046}
+{"call": 24711, "smiles": "Cc1ccccc1OC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0745278596878052, "best_so_far": -0.0064347474835813046}
+{"call": 24712, "smiles": "Cc1occc1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.099250316619873, "best_so_far": -0.0064347474835813046}
+{"call": 24713, "smiles": "O=C(CCNc1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.495005488395691, "best_so_far": -0.0064347474835813046}
+{"call": 24714, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0480669736862183, "best_so_far": -0.0064347474835813046}
+{"call": 24715, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.130418300628662, "best_so_far": -0.0064347474835813046}
+{"call": 24716, "smiles": "O=C(NCC1CCCCC1)C(=O)N1CCOc2ccccc21", "score": -1.320102334022522, "best_so_far": -0.0064347474835813046}
+{"call": 24717, "smiles": "Cc1cccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c1F", "score": -1.1035606861114502, "best_so_far": -0.0064347474835813046}
+{"call": 24718, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)nc1O", "score": -0.9680907726287842, "best_so_far": -0.0064347474835813046}
+{"call": 24719, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.027029275894165, "best_so_far": -0.0064347474835813046}
+{"call": 24720, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.133317232131958, "best_so_far": -0.0064347474835813046}
+{"call": 24721, "smiles": "c1ccc(CCNc2nc3ccccn3c2-c2ccccc2)cc1", "score": -1.2561205625534058, "best_so_far": -0.0064347474835813046}
+{"call": 24722, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -1.1132723093032837, "best_so_far": -0.0064347474835813046}
+{"call": 24723, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8623954057693481, "best_so_far": -0.0064347474835813046}
+{"call": 24724, "smiles": "Cn1ccc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)n1", "score": -1.0830239057540894, "best_so_far": -0.0064347474835813046}
+{"call": 24725, "smiles": "Cc1cc(O)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.1366426944732666, "best_so_far": -0.0064347474835813046}
+{"call": 24726, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1F)c1ccc(Cl)cc1", "score": -0.9687551259994507, "best_so_far": -0.0064347474835813046}
+{"call": 24727, "smiles": "O=C(Cc1ccc(O)cc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.4852294921875, "best_so_far": -0.0064347474835813046}
+{"call": 24728, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2173141241073608, "best_so_far": -0.0064347474835813046}
+{"call": 24729, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.8741761445999146, "best_so_far": -0.0064347474835813046}
+{"call": 24730, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CCC(Oc2cccc(F)c2)CC1", "score": -0.9105473160743713, "best_so_far": -0.0064347474835813046}
+{"call": 24731, "smiles": "Nc1ccccc1-c1ccc(NC(=O)c2ccc(F)cc2)cc1", "score": -1.0553840398788452, "best_so_far": -0.0064347474835813046}
+{"call": 24732, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.04647696018219, "best_so_far": -0.0064347474835813046}
+{"call": 24733, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9791474342346191, "best_so_far": -0.0064347474835813046}
+{"call": 24734, "smiles": "CC1(C)CN(C(=O)c2cccc(F)c2)CCN1c1ccc(F)cc1", "score": -0.7509484887123108, "best_so_far": -0.0064347474835813046}
+{"call": 24735, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "score": -1.1705536842346191, "best_so_far": -0.0064347474835813046}
+{"call": 24736, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9093065857887268, "best_so_far": -0.0064347474835813046}
+{"call": 24737, "smiles": "O=C(NC[C@@H](O)Cc1ccc(I)cc1)c1ccc(Br)cc1", "score": -1.3090156316757202, "best_so_far": -0.0064347474835813046}
+{"call": 24738, "smiles": "Cc1cc(C(=O)NC2(c3ccc(Br)cc3)CCCC2)no1", "score": -1.3363494873046875, "best_so_far": -0.0064347474835813046}
+{"call": 24739, "smiles": "CC1CC[NH+](CCNC(=O)c2ccc3c(c2)CCO3)CC1", "score": -1.3138374090194702, "best_so_far": -0.0064347474835813046}
+{"call": 24740, "smiles": "C[C@@H]1C[C@H](C)CN(C(=O)C2CC(F)(F)C2)C1", "score": -1.1563076972961426, "best_so_far": -0.0064347474835813046}
+{"call": 24741, "smiles": "C[C@H]1CCC[NH+](CCNC(=O)N2CCCC3(CCC3)C2)C1", "score": -1.5705565214157104, "best_so_far": -0.0064347474835813046}
+{"call": 24742, "smiles": "Cc1nc(Cl)ccc1C(=O)NCC[NH+]1CCc2ccccc2C1", "score": -0.7465660572052002, "best_so_far": -0.0064347474835813046}
+{"call": 24743, "smiles": "CC(C)(C)CC(=O)Nc1ccc(OC2CCCCC2)cc1", "score": -1.5645513534545898, "best_so_far": -0.0064347474835813046}
+{"call": 24744, "smiles": "CC1CCC(COc2ccc(-c3ccc(Br)cc3)cc2)CC1", "score": -1.1321524381637573, "best_so_far": -0.0064347474835813046}
+{"call": 24745, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)C(O)=Nc1ccc(F)cc1", "score": -0.9988045692443848, "best_so_far": -0.0064347474835813046}
+{"call": 24746, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(I)ccc1F", "score": -0.9163689017295837, "best_so_far": -0.0064347474835813046}
+{"call": 24747, "smiles": "Cc1ccc(-c2nnc(SCc3ccc(F)cc3)n2C)cc1", "score": -0.8075230717658997, "best_so_far": -0.0064347474835813046}
+{"call": 24748, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.355581521987915, "best_so_far": -0.0064347474835813046}
+{"call": 24749, "smiles": "O=C(CCc1ccc(Cl)cc1Cl)NCc1ccc(Br)cc1", "score": -0.9089916944503784, "best_so_far": -0.0064347474835813046}
+{"call": 24750, "smiles": "O=C(CS(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(F)cc1", "score": -1.461043119430542, "best_so_far": -0.0064347474835813046}
+{"call": 24751, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.2796099185943604, "best_so_far": -0.0064347474835813046}
+{"call": 24752, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)nc1", "score": -0.9767848253250122, "best_so_far": -0.0064347474835813046}
+{"call": 24753, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(O)cc1", "score": -1.4035227298736572, "best_so_far": -0.0064347474835813046}
+{"call": 24754, "smiles": "C[C@H](CC(=O)NC[C@H]1CCC[NH+](C)C1)c1ccc(Cl)cc1", "score": -1.234602689743042, "best_so_far": -0.0064347474835813046}
+{"call": 24755, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(O)c2)CC1", "score": -1.0977749824523926, "best_so_far": -0.0064347474835813046}
+{"call": 24756, "smiles": "O=C(NC1CCN(c2ccccc2O)CC1)c1ccc(Cl)nc1", "score": -0.9072278738021851, "best_so_far": -0.0064347474835813046}
+{"call": 24757, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172421097755432, "best_so_far": -0.0064347474835813046}
+{"call": 24758, "smiles": "Cc1ccccc1N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9762267470359802, "best_so_far": -0.0064347474835813046}
+{"call": 24759, "smiles": "C[C@@H]1Cc2cc(C(=O)NCC[NH+]3CCCCC3)ccc2O1", "score": -1.4099925756454468, "best_so_far": -0.0064347474835813046}
+{"call": 24760, "smiles": "CC1CC(C)C[NH+](CCNC(=O)c2ccc(F)cc2Cl)C1", "score": -0.8174290060997009, "best_so_far": -0.0064347474835813046}
+{"call": 24761, "smiles": "CC1(C)CC[NH+](CCNC(=O)N2CCc3ccccc32)C1", "score": -1.3298735618591309, "best_so_far": -0.0064347474835813046}
+{"call": 24762, "smiles": "Nc1cncc(C(=O)NCC[NH+]2CCC3(CCCC3)C2)c1", "score": -1.4370734691619873, "best_so_far": -0.0064347474835813046}
+{"call": 24763, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1837888956069946, "best_so_far": -0.0064347474835813046}
+{"call": 24764, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.016568899154663, "best_so_far": -0.0064347474835813046}
+{"call": 24765, "smiles": "O=C(c1ccc(F)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.32430407404899597, "best_so_far": -0.0064347474835813046}
+{"call": 24766, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CC[C@@H]1c1ccc(F)cc1", "score": -0.7378629446029663, "best_so_far": -0.0064347474835813046}
+{"call": 24767, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Br)cc3)nn2)cc1", "score": -0.953690767288208, "best_so_far": -0.0064347474835813046}
+{"call": 24768, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.1664336919784546, "best_so_far": -0.0064347474835813046}
+{"call": 24769, "smiles": "C[NH+]1CCN(c2ccc(OCc3ccc(O)cc3)cc2)CC1", "score": -1.475737452507019, "best_so_far": -0.0064347474835813046}
+{"call": 24770, "smiles": "Cn1c(SCc2ccc(F)cc2)nnc1-c1ccc(Br)cc1", "score": -0.6527453660964966, "best_so_far": -0.0064347474835813046}
+{"call": 24771, "smiles": "C[C@@H](C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1)S(C)(=O)=O", "score": -1.133904218673706, "best_so_far": -0.0064347474835813046}
+{"call": 24772, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1409220695495605, "best_so_far": -0.0064347474835813046}
+{"call": 24773, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nc3)CC2)cc1", "score": -1.0113893747329712, "best_so_far": -0.0064347474835813046}
+{"call": 24774, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1543775796890259, "best_so_far": -0.0064347474835813046}
+{"call": 24775, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3F)C2)cn1", "score": -1.0306864976882935, "best_so_far": -0.0064347474835813046}
+{"call": 24776, "smiles": "Cc1ccccc1N1CCC[C@@H](NC(=O)c2ccc(Cl)cc2)C1", "score": -0.955338180065155, "best_so_far": -0.0064347474835813046}
+{"call": 24777, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874210357666016, "best_so_far": -0.0064347474835813046}
+{"call": 24778, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.899820864200592, "best_so_far": -0.0064347474835813046}
+{"call": 24779, "smiles": "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "score": -0.9994642734527588, "best_so_far": -0.0064347474835813046}
+{"call": 24780, "smiles": "Cc1ccc(CNC(=O)C(=O)N2CCC[C@@H](C)C2)cc1", "score": -1.383277177810669, "best_so_far": -0.0064347474835813046}
+{"call": 24781, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(F)cc2)C1", "score": -1.3095799684524536, "best_so_far": -0.0064347474835813046}
+{"call": 24782, "smiles": "C[C@H]1CN(C(=O)C(=O)NCc2ccc(Cl)cc2)CCS1", "score": -1.100944995880127, "best_so_far": -0.0064347474835813046}
+{"call": 24783, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0974632501602173, "best_so_far": -0.0064347474835813046}
+{"call": 24784, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.082363486289978, "best_so_far": -0.0064347474835813046}
+{"call": 24785, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8626782894134521, "best_so_far": -0.0064347474835813046}
+{"call": 24786, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1017030477523804, "best_so_far": -0.0064347474835813046}
+{"call": 24787, "smiles": "O=C(Cc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1", "score": -1.4679664373397827, "best_so_far": -0.0064347474835813046}
+{"call": 24788, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCC(Cc2ccccc2)CC1", "score": -1.0307246446609497, "best_so_far": -0.0064347474835813046}
+{"call": 24789, "smiles": "O=C(Cc1ccc(O)cc1)N1CCC(Oc2ccccc2)CC1", "score": -1.4903596639633179, "best_so_far": -0.0064347474835813046}
+{"call": 24790, "smiles": "O=C(C(O)=Nc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1", "score": -1.115067958831787, "best_so_far": -0.0064347474835813046}
+{"call": 24791, "smiles": "O=C(c1ccc(F)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.32430726289749146, "best_so_far": -0.0064347474835813046}
+{"call": 24792, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(O)cc4)ncc3C2)cc1", "score": -0.5087887644767761, "best_so_far": -0.0064347474835813046}
+{"call": 24793, "smiles": "Nc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)cc1", "score": -0.3443666994571686, "best_so_far": -0.0064347474835813046}
+{"call": 24794, "smiles": "O=C(c1ccc(Br)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.23264743387699127, "best_so_far": -0.0064347474835813046}
+{"call": 24795, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1759331226348877, "best_so_far": -0.0064347474835813046}
+{"call": 24796, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nc2)cc1", "score": -1.0257676839828491, "best_so_far": -0.0064347474835813046}
+{"call": 24797, "smiles": "Cc1ccc(CSc2nnc(-c3ccc(C)cc3)n2C)cc1", "score": -0.8732404112815857, "best_so_far": -0.0064347474835813046}
+{"call": 24798, "smiles": "Fc1ccc(C[NH2+][C@H]2CCO[C@@H](c3ccc(Br)cc3)C2)cc1", "score": -1.18715500831604, "best_so_far": -0.0064347474835813046}
+{"call": 24799, "smiles": "O=C(c1ccc(Br)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.2325889766216278, "best_so_far": -0.0064347474835813046}
+{"call": 24800, "smiles": "O=C(c1ccc(F)cc1)N1CCc2ncc(-c3ccc(F)cc3)nc2C1", "score": -0.2654935121536255, "best_so_far": -0.0064347474835813046}
+{"call": 24801, "smiles": "Nc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)cc1", "score": -0.344381183385849, "best_so_far": -0.0064347474835813046}
+{"call": 24802, "smiles": "O=C(c1ccc(Cl)cc1)N1CCc2nc(-c3ccc(Cl)cc3)ncc2C1", "score": -0.19218498468399048, "best_so_far": -0.0064347474835813046}
+{"call": 24803, "smiles": "O=C(NCC[NH+]1CCc2ccccc2C1)c1ccc(Cl)cc1F", "score": -0.8136372566223145, "best_so_far": -0.0064347474835813046}
+{"call": 24804, "smiles": "Nc1cc(F)ccc1C(=O)NCC[NH+]1CCc2ccccc2C1", "score": -0.9016205072402954, "best_so_far": -0.0064347474835813046}
+{"call": 24805, "smiles": "Cc1cc(O)ccc1C(=O)NCC[NH+]1CCOC(C)(C)C1", "score": -1.501571536064148, "best_so_far": -0.0064347474835813046}
+{"call": 24806, "smiles": "CC1CC(C)C[NH+](CCNC(=O)c2ccc(Cl)cc2Cl)C1", "score": -0.7958961129188538, "best_so_far": -0.0064347474835813046}
+{"call": 24807, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9694122076034546, "best_so_far": -0.0064347474835813046}
+{"call": 24808, "smiles": "O=C(Nc1ncccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "score": -0.767525315284729, "best_so_far": -0.0064347474835813046}
+{"call": 24809, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210169911384583, "best_so_far": -0.0064347474835813046}
+{"call": 24810, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8958995938301086, "best_so_far": -0.0064347474835813046}
+{"call": 24811, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3N)cc2)cc1", "score": -1.115891933441162, "best_so_far": -0.0064347474835813046}
+{"call": 24812, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9568853378295898, "best_so_far": -0.0064347474835813046}
+{"call": 24813, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)nc1", "score": -0.9612475037574768, "best_so_far": -0.0064347474835813046}
+{"call": 24814, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3C)C2)cn1", "score": -1.1012688875198364, "best_so_far": -0.0064347474835813046}
+{"call": 24815, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.1466869115829468, "best_so_far": -0.0064347474835813046}
+{"call": 24816, "smiles": "Fc1ccc(CNc2cc(-c3ccc(Cl)cc3)ncn2)cc1", "score": -0.9372698664665222, "best_so_far": -0.0064347474835813046}
+{"call": 24817, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nc2)cc1", "score": -1.0256966352462769, "best_so_far": -0.0064347474835813046}
+{"call": 24818, "smiles": "Cc1ccc(N2CCC(NCc3ccc(F)cc3)CC2)cc1", "score": -1.2152559757232666, "best_so_far": -0.0064347474835813046}
+{"call": 24819, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cn1", "score": -0.9278141260147095, "best_so_far": -0.0064347474835813046}
+{"call": 24820, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)nc1", "score": -0.7619293928146362, "best_so_far": -0.0064347474835813046}
+{"call": 24821, "smiles": "O=C(Nc1ccc(-c2ccccc2Cl)cc1)c1ccc(Br)cc1", "score": -0.887595534324646, "best_so_far": -0.0064347474835813046}
+{"call": 24822, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)nc1", "score": -0.8040622472763062, "best_so_far": -0.0064347474835813046}
+{"call": 24823, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "score": -0.8764296174049377, "best_so_far": -0.0064347474835813046}
+{"call": 24824, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Br)c2)C1)c1ccc(F)nc1", "score": -0.9095128178596497, "best_so_far": -0.0064347474835813046}
+{"call": 24825, "smiles": "Cc1ccc(CNC(=O)C[NH+]2CCc3ccccc3C2)s1", "score": -1.2573357820510864, "best_so_far": -0.0064347474835813046}
+{"call": 24826, "smiles": "CC[C@H]1CCCN1C(=O)NCc1ccc(Br)cc1", "score": -1.3825688362121582, "best_so_far": -0.0064347474835813046}
+{"call": 24827, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(I)cc1", "score": -1.0063050985336304, "best_so_far": -0.0064347474835813046}
+{"call": 24828, "smiles": "Cc1ccc(CNc2cc(-c3ccccc3)nc(C)n2)cc1", "score": -1.0554126501083374, "best_so_far": -0.0064347474835813046}
+{"call": 24829, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3785344362258911, "best_so_far": -0.0064347474835813046}
+{"call": 24830, "smiles": "Cc1ccc(CN2CCN(C(=O)c3cccc(C)c3)CC2)cc1", "score": -1.202317714691162, "best_so_far": -0.0064347474835813046}
+{"call": 24831, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2s1", "score": -0.9748328328132629, "best_so_far": -0.0064347474835813046}
+{"call": 24832, "smiles": "C[NH+]1CCC[C@@H](C(=O)NCc2ccc3c(c2)CCCC3)C1", "score": -1.1824511289596558, "best_so_far": -0.0064347474835813046}
+{"call": 24833, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.6439568996429443, "best_so_far": -0.0064347474835813046}
+{"call": 24834, "smiles": "c1ccc(CN2CCC(c3nnc(-c4ccccc4)o3)CC2)cc1", "score": -1.266438603401184, "best_so_far": -0.0064347474835813046}
+{"call": 24835, "smiles": "Cc1ccc(CNC(=O)C[C@@H]([NH3+])c2ccc(C)cc2)cc1", "score": -1.465063452720642, "best_so_far": -0.0064347474835813046}
+{"call": 24836, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)no1", "score": -1.2201250791549683, "best_so_far": -0.0064347474835813046}
+{"call": 24837, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.123274326324463, "best_so_far": -0.0064347474835813046}
+{"call": 24838, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1722267866134644, "best_so_far": -0.0064347474835813046}
+{"call": 24839, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)C2=O)cc1", "score": -1.2273379564285278, "best_so_far": -0.0064347474835813046}
+{"call": 24840, "smiles": "Cc1nc2ccc(CNC(=O)c3oc(C)nc3C)cc2[nH]1", "score": -0.7662787437438965, "best_so_far": -0.0064347474835813046}
+{"call": 24841, "smiles": "CNC(=O)N1CCN(c2ccc(-c3ccc(C)cc3)cc2)CC1", "score": -1.0906985998153687, "best_so_far": -0.0064347474835813046}
+{"call": 24842, "smiles": "Cc1ccc(C(=O)NCc2ccc3[nH]ncc3c2)cc1Cl", "score": -0.8940318822860718, "best_so_far": -0.0064347474835813046}
+{"call": 24843, "smiles": "[NH3+]CC1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)nc2)CC1", "score": -0.8515897989273071, "best_so_far": -0.0064347474835813046}
+{"call": 24844, "smiles": "O=C(NC[C@@H]1CCCCO1)Nc1ccc(F)cn1", "score": -1.6005486249923706, "best_so_far": -0.0064347474835813046}
+{"call": 24845, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(O)cc2Cl)CC1", "score": -1.0689778327941895, "best_so_far": -0.0064347474835813046}
+{"call": 24846, "smiles": "O=C(O)c1ccc(CSCc2ccccc2)cc1", "score": -1.638248085975647, "best_so_far": -0.0064347474835813046}
+{"call": 24847, "smiles": "C[NH+]1CCC(NC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)CC1", "score": -1.2460583448410034, "best_so_far": -0.0064347474835813046}
+{"call": 24848, "smiles": "CC(NC(=O)c1ccc2c(c1)OCO2)c1ccc(F)cc1", "score": -1.2621058225631714, "best_so_far": -0.0064347474835813046}
+{"call": 24849, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.012877345085144, "best_so_far": -0.0064347474835813046}
+{"call": 24850, "smiles": "O=C(C[NH+]1CCC(c2ccccc2)CC1)Nc1ccc(F)cc1", "score": -1.348585605621338, "best_so_far": -0.0064347474835813046}
+{"call": 24851, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.072164535522461, "best_so_far": -0.0064347474835813046}
+{"call": 24852, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2023916244506836, "best_so_far": -0.0064347474835813046}
+{"call": 24853, "smiles": "O=C(c1ccc2[nH]c(=O)sc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5259479880332947, "best_so_far": -0.0064347474835813046}
+{"call": 24854, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9120174050331116, "best_so_far": -0.0064347474835813046}
+{"call": 24855, "smiles": "Cc1ccccc1CC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9758513569831848, "best_so_far": -0.0064347474835813046}
+{"call": 24856, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8588413596153259, "best_so_far": -0.0064347474835813046}
+{"call": 24857, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40255752205848694, "best_so_far": -0.0064347474835813046}
+{"call": 24858, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.043584942817688, "best_so_far": -0.0064347474835813046}
+{"call": 24859, "smiles": "O=C(C[NH+]1CCc2sccc2C1)NCc1cccc(Br)c1", "score": -1.0993738174438477, "best_so_far": -0.0064347474835813046}
+{"call": 24860, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2cccc(Cl)c2)C1", "score": -1.2158546447753906, "best_so_far": -0.0064347474835813046}
+{"call": 24861, "smiles": "Fc1ccc(C[NH+]2CCC(Cc3cccc(F)c3)CC2)cc1", "score": -1.4113579988479614, "best_so_far": -0.0064347474835813046}
+{"call": 24862, "smiles": "Nc1cccc(CNC(=O)CN2CCc3ccccc32)c1", "score": -1.31937837600708, "best_so_far": -0.0064347474835813046}
+{"call": 24863, "smiles": "C[C@H]1CCCN(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)C1", "score": -1.3824598789215088, "best_so_far": -0.0064347474835813046}
+{"call": 24864, "smiles": "O=C(Nc1ncccc1F)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.77077716588974, "best_so_far": -0.0064347474835813046}
+{"call": 24865, "smiles": "Cc1cc(F)ccc1N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.1569149494171143, "best_so_far": -0.0064347474835813046}
+{"call": 24866, "smiles": "Cc1cccc(C(=O)NC2CCN(c3ccccc3C)CC2)c1", "score": -1.1120928525924683, "best_so_far": -0.0064347474835813046}
+{"call": 24867, "smiles": "c1ccc(-c2ccc(C[NH+]3CCC(c4nn[n-]n4)CC3)cc2)cc1", "score": -1.0305849313735962, "best_so_far": -0.0064347474835813046}
+{"call": 24868, "smiles": "[NH3+]CC1CCN(C(=O)c2ccc(-c3ccc(F)cc3)nc2)CC1", "score": -0.9874181747436523, "best_so_far": -0.0064347474835813046}
+{"call": 24869, "smiles": "CCC1CCN(C(=O)c2ccc(-c3ccc(N)cc3)cc2)CC1", "score": -1.0395656824111938, "best_so_far": -0.0064347474835813046}
+{"call": 24870, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1095157861709595, "best_so_far": -0.0064347474835813046}
+{"call": 24871, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1008251905441284, "best_so_far": -0.0064347474835813046}
+{"call": 24872, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.201124906539917, "best_so_far": -0.0064347474835813046}
+{"call": 24873, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0715454816818237, "best_so_far": -0.0064347474835813046}
+{"call": 24874, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0315399169921875, "best_so_far": -0.0064347474835813046}
+{"call": 24875, "smiles": "O=C(Nc1ccc2nonc2c1)c1ccoc1-c1ccccc1", "score": -1.0997586250305176, "best_so_far": -0.0064347474835813046}
+{"call": 24876, "smiles": "Cc1ccc(C(=O)NCc2ccc3n[nH]nc3c2)cc1F", "score": -0.8152448534965515, "best_so_far": -0.0064347474835813046}
+{"call": 24877, "smiles": "O=C(Nc1ccc2ncsc2c1)c1csc(-c2ccccc2)n1", "score": -0.8458302617073059, "best_so_far": -0.0064347474835813046}
+{"call": 24878, "smiles": "O=C(Nc1ccc2n[nH]nc2c1)[C@H]1CCC[C@H]1c1ccccc1", "score": -0.9036091566085815, "best_so_far": -0.0064347474835813046}
+{"call": 24879, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)no1", "score": -1.1522670984268188, "best_so_far": -0.0064347474835813046}
+{"call": 24880, "smiles": "Cc1ncc(C(=O)N[C@H]2CCN(c3cccc(Br)c3)C2)s1", "score": -0.8028044700622559, "best_so_far": -0.0064347474835813046}
+{"call": 24881, "smiles": "CC(C)CNC(=O)C[NH+]1CCCC[C@H]1c1cccc(Cl)c1", "score": -1.2948873043060303, "best_so_far": -0.0064347474835813046}
+{"call": 24882, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3cccc(F)c3)CC2)cn1", "score": -1.228113055229187, "best_so_far": -0.0064347474835813046}
+{"call": 24883, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1587470769882202, "best_so_far": -0.0064347474835813046}
+{"call": 24884, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)on1", "score": -1.112561821937561, "best_so_far": -0.0064347474835813046}
+{"call": 24885, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.0384571552276611, "best_so_far": -0.0064347474835813046}
+{"call": 24886, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)no1", "score": -1.1232763528823853, "best_so_far": -0.0064347474835813046}
+{"call": 24887, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.88560950756073, "best_so_far": -0.0064347474835813046}
+{"call": 24888, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9643070697784424, "best_so_far": -0.0064347474835813046}
+{"call": 24889, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0815244913101196, "best_so_far": -0.0064347474835813046}
+{"call": 24890, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1685646772384644, "best_so_far": -0.0064347474835813046}
+{"call": 24891, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565155744552612, "best_so_far": -0.0064347474835813046}
+{"call": 24892, "smiles": "O=C(Nc1cccc(F)c1)C1CCN(c2ccccc2F)CC1", "score": -0.9666298627853394, "best_so_far": -0.0064347474835813046}
+{"call": 24893, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565146207809448, "best_so_far": -0.0064347474835813046}
+{"call": 24894, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1O", "score": -0.9744039177894592, "best_so_far": -0.0064347474835813046}
+{"call": 24895, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)s1", "score": -0.9535725116729736, "best_so_far": -0.0064347474835813046}
+{"call": 24896, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(F)c3)C2)nn1", "score": -0.9408673048019409, "best_so_far": -0.0064347474835813046}
+{"call": 24897, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccc(Br)cc1", "score": -1.0129586458206177, "best_so_far": -0.0064347474835813046}
+{"call": 24898, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(F)c3)C2)cn1", "score": -1.062363862991333, "best_so_far": -0.0064347474835813046}
+{"call": 24899, "smiles": "O=C(NCc1ccc2[nH]ccc2c1)[C@@H]1CCC2(CCC2)C1", "score": -1.3507226705551147, "best_so_far": -0.0064347474835813046}
+{"call": 24900, "smiles": "C[C@@H]1CN(C(=O)NCc2ccc3[nH]ncc3c2)C[C@H](C)O1", "score": -1.2099195718765259, "best_so_far": -0.0064347474835813046}
+{"call": 24901, "smiles": "C[C@@H]1CN(C(=O)NCc2ccc3[nH]ccc3c2)C[C@@H](C)O1", "score": -1.2955825328826904, "best_so_far": -0.0064347474835813046}
+{"call": 24902, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc[nH]c3c2)cc1Br", "score": -0.9627041220664978, "best_so_far": -0.0064347474835813046}
+{"call": 24903, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)c1csc(-c2ccccc2)n1", "score": -0.9898175597190857, "best_so_far": -0.0064347474835813046}
+{"call": 24904, "smiles": "O=C(Nc1ccc2n[nH]nc2c1)c1csc(-c2ccccc2)n1", "score": -0.7871696352958679, "best_so_far": -0.0064347474835813046}
+{"call": 24905, "smiles": "N#Cc1ccc(NC(=O)c2csc(-c3ccccc3)n2)cc1", "score": -1.1576249599456787, "best_so_far": -0.0064347474835813046}
+{"call": 24906, "smiles": "O=C(Nc1ccc2ncsc2c1)c1nnc(-c2ccccc2)s1", "score": -0.7461544275283813, "best_so_far": -0.0064347474835813046}
+{"call": 24907, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Br", "score": -0.6981731057167053, "best_so_far": -0.0064347474835813046}
+{"call": 24908, "smiles": "CN=C(O)c1cccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c1", "score": -0.9110239744186401, "best_so_far": -0.0064347474835813046}
+{"call": 24909, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.7927020192146301, "best_so_far": -0.0064347474835813046}
+{"call": 24910, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -1.0325825214385986, "best_so_far": -0.0064347474835813046}
+{"call": 24911, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2occc2c1", "score": -0.9200013875961304, "best_so_far": -0.0064347474835813046}
+{"call": 24912, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)c1csc(-c2ccccc2)n1", "score": -0.9898155927658081, "best_so_far": -0.0064347474835813046}
+{"call": 24913, "smiles": "O=C(Nc1cc(-c2ccccc2)no1)c1ccc2nc[nH]c2c1", "score": -1.0870747566223145, "best_so_far": -0.0064347474835813046}
+{"call": 24914, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2n[nH]cc2c1", "score": -0.8353239893913269, "best_so_far": -0.0064347474835813046}
+{"call": 24915, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0873099565505981, "best_so_far": -0.0064347474835813046}
+{"call": 24916, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0876094102859497, "best_so_far": -0.0064347474835813046}
+{"call": 24917, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1003576517105103, "best_so_far": -0.0064347474835813046}
+{"call": 24918, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0000102519989014, "best_so_far": -0.0064347474835813046}
+{"call": 24919, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1N", "score": -0.8118289709091187, "best_so_far": -0.0064347474835813046}
+{"call": 24920, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274180054664612, "best_so_far": -0.0064347474835813046}
+{"call": 24921, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6657606959342957, "best_so_far": -0.0064347474835813046}
+{"call": 24922, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8207022547721863, "best_so_far": -0.0064347474835813046}
+{"call": 24923, "smiles": "O=C(Nc1ccc2nocc2c1)c1csc(-c2ccccc2)n1", "score": -0.972059965133667, "best_so_far": -0.0064347474835813046}
+{"call": 24924, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2cn[nH]c2c1", "score": -0.9076310992240906, "best_so_far": -0.0064347474835813046}
+{"call": 24925, "smiles": "O=C(Nc1ccc2ncsc2c1)c1csc(-c2ccccc2)n1", "score": -0.8433998823165894, "best_so_far": -0.0064347474835813046}
+{"call": 24926, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2sccc2c1", "score": -0.8160840272903442, "best_so_far": -0.0064347474835813046}
+{"call": 24927, "smiles": "O=C(Nc1ccc2ncsc2c1)c1csc(-c2ccccc2)n1", "score": -0.8458333611488342, "best_so_far": -0.0064347474835813046}
+{"call": 24928, "smiles": "O=C(Nc1ccc2ncoc2c1)c1csc(-c2ccccc2)n1", "score": -1.079046607017517, "best_so_far": -0.0064347474835813046}
+{"call": 24929, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)c1csc(-c2ccccc2)n1", "score": -0.929158091545105, "best_so_far": -0.0064347474835813046}
+{"call": 24930, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)c1csc(-c2ccccc2)n1", "score": -0.9898164868354797, "best_so_far": -0.0064347474835813046}
+{"call": 24931, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6356013417243958, "best_so_far": -0.0064347474835813046}
+{"call": 24932, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.7991665005683899, "best_so_far": -0.0064347474835813046}
+{"call": 24933, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6426408886909485, "best_so_far": -0.0064347474835813046}
+{"call": 24934, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339394092559814, "best_so_far": -0.0064347474835813046}
+{"call": 24935, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nocc2c1", "score": -0.9057978391647339, "best_so_far": -0.0064347474835813046}
+{"call": 24936, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nn[nH]c2c1", "score": -0.7405019998550415, "best_so_far": -0.0064347474835813046}
+{"call": 24937, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2n[nH]nc2c1", "score": -0.7097421288490295, "best_so_far": -0.0064347474835813046}
+{"call": 24938, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncoc2c1", "score": -1.0086941719055176, "best_so_far": -0.0064347474835813046}
+{"call": 24939, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9507369995117188, "best_so_far": -0.0064347474835813046}
+{"call": 24940, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.222442388534546, "best_so_far": -0.0064347474835813046}
+{"call": 24941, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0998578071594238, "best_so_far": -0.0064347474835813046}
+{"call": 24942, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9394016265869141, "best_so_far": -0.0064347474835813046}
+{"call": 24943, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.7595750093460083, "best_so_far": -0.0064347474835813046}
+{"call": 24944, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -1.0169724225997925, "best_so_far": -0.0064347474835813046}
+{"call": 24945, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.9101580381393433, "best_so_far": -0.0064347474835813046}
+{"call": 24946, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1363204717636108, "best_so_far": -0.0064347474835813046}
+{"call": 24947, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)c1csc(-c2ccccc2)n1", "score": -0.9311574101448059, "best_so_far": -0.0064347474835813046}
+{"call": 24948, "smiles": "O=C(Nc1nnc(-c2ccccc2)[nH]1)c1ccc2[nH]ccc2c1", "score": -0.9378765225410461, "best_so_far": -0.0064347474835813046}
+{"call": 24949, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2[nH]ccc2c1", "score": -0.8784632682800293, "best_so_far": -0.0064347474835813046}
+{"call": 24950, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2[nH]ncc2c1", "score": -0.814008891582489, "best_so_far": -0.0064347474835813046}
+{"call": 24951, "smiles": "CC(C)Oc1ccc(-c2noc(-c3ccc(Br)cc3)n2)cc1", "score": -1.0140982866287231, "best_so_far": -0.0064347474835813046}
+{"call": 24952, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.039542317390442, "best_so_far": -0.0064347474835813046}
+{"call": 24953, "smiles": "c1ccc(Cc2noc([C@@H]3CCCN(c4ccccc4)C3)n2)cc1", "score": -1.219749093055725, "best_so_far": -0.0064347474835813046}
+{"call": 24954, "smiles": "Cc1cc(F)ccc1C1CCN(C(=O)C(=O)N2CCC[C@@H](C)C2)CC1", "score": -0.6814538240432739, "best_so_far": -0.0064347474835813046}
+{"call": 24955, "smiles": "Cc1ccc(C(=O)N2CCC[NH+](Cc3ccccc3)CC2)cc1", "score": -1.4533993005752563, "best_so_far": -0.0064347474835813046}
+{"call": 24956, "smiles": "C[NH+]1CC[C@H](NC(=O)N2CCC[C@@H]2c2ccc(Br)cc2)C1", "score": -1.0495854616165161, "best_so_far": -0.0064347474835813046}
+{"call": 24957, "smiles": "CC(=O)Nc1ccc(C[NH+]2CCc3nc(C)sc3C2)cc1", "score": -0.8853099942207336, "best_so_far": -0.0064347474835813046}
+{"call": 24958, "smiles": "O=C(N[C@H]1CCO[C@H](c2cccc(F)c2)C1)c1ccccc1O", "score": -1.1701892614364624, "best_so_far": -0.0064347474835813046}
+{"call": 24959, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[C@@H](c2ccccc2F)C1", "score": -1.0495121479034424, "best_so_far": -0.0064347474835813046}
+{"call": 24960, "smiles": "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(Br)cc1", "score": -1.4040734767913818, "best_so_far": -0.0064347474835813046}
+{"call": 24961, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1579933166503906, "best_so_far": -0.0064347474835813046}
+{"call": 24962, "smiles": "O=C(CCc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.4458578824996948, "best_so_far": -0.0064347474835813046}
+{"call": 24963, "smiles": "NS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCCCC3)cc2)C1", "score": -1.0515793561935425, "best_so_far": -0.0064347474835813046}
+{"call": 24964, "smiles": "CC(C)(C)C(=O)Nc1ccc(OCC(N)=O)cc1", "score": -1.6180750131607056, "best_so_far": -0.0064347474835813046}
+{"call": 24965, "smiles": "O=C1CN(C(=O)Nc2ccc(C3CCCCC3)cc2)CCN1", "score": -1.3204165697097778, "best_so_far": -0.0064347474835813046}
+{"call": 24966, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0435951948165894, "best_so_far": -0.0064347474835813046}
+{"call": 24967, "smiles": "COc1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1", "score": -1.506304383277893, "best_so_far": -0.0064347474835813046}
+{"call": 24968, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8703070878982544, "best_so_far": -0.0064347474835813046}
+{"call": 24969, "smiles": "CC(C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1", "score": -1.4356310367584229, "best_so_far": -0.0064347474835813046}
+{"call": 24970, "smiles": "Clc1ccc(C2CCC(NCc3ccc(Br)cc3)CC2)cc1", "score": -0.9621008634567261, "best_so_far": -0.0064347474835813046}
+{"call": 24971, "smiles": "[NH3+]c1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.2265185117721558, "best_so_far": -0.0064347474835813046}
+{"call": 24972, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1819401979446411, "best_so_far": -0.0064347474835813046}
+{"call": 24973, "smiles": "CC(=O)N1CCN(CC[NH+]2CCN(c3ccccc3)CC2)CC1", "score": -1.416176438331604, "best_so_far": -0.0064347474835813046}
+{"call": 24974, "smiles": "c1ccc(COc2nc3ccccc3nc2-c2ccccc2)cc1", "score": -1.1565293073654175, "best_so_far": -0.0064347474835813046}
+{"call": 24975, "smiles": "O=C(C[NH+]1CCOCC1)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -1.2146903276443481, "best_so_far": -0.0064347474835813046}
+{"call": 24976, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1482062339782715, "best_so_far": -0.0064347474835813046}
+{"call": 24977, "smiles": "O=C([C@H]1C[C@H]1c1ccccc1)N1CCC(c2ccccc2)CC1", "score": -1.165946364402771, "best_so_far": -0.0064347474835813046}
+{"call": 24978, "smiles": "Cc1cc(F)ccc1C(=O)NCC[NH+]1CCc2ccccc2C1", "score": -1.0685057640075684, "best_so_far": -0.0064347474835813046}
+{"call": 24979, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9550272822380066, "best_so_far": -0.0064347474835813046}
+{"call": 24980, "smiles": "O=C(NC[C@@H](O)c1ccccc1)c1cc(Cl)nc2ccccc12", "score": -0.9345695376396179, "best_so_far": -0.0064347474835813046}
+{"call": 24981, "smiles": "Cc1ccc(NC(=O)Nc2c(C)cc(Br)cc2C)c(C)c1", "score": -0.7131018042564392, "best_so_far": -0.0064347474835813046}
+{"call": 24982, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4361821413040161, "best_so_far": -0.0064347474835813046}
+{"call": 24983, "smiles": "Nc1ccc(CC(=O)N2CCC(c3cnc4ccccc4n3)CC2)cc1", "score": -0.6285750865936279, "best_so_far": -0.0064347474835813046}
+{"call": 24984, "smiles": "C[C@@H]1CCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3)CC2)C[C@H]1C", "score": -0.6113130450248718, "best_so_far": -0.0064347474835813046}
+{"call": 24985, "smiles": "Cc1ccc(CC(=O)N2CCC([NH+]3C[C@@H](C)O[C@H](C)C3)CC2)cc1", "score": -1.104439616203308, "best_so_far": -0.0064347474835813046}
+{"call": 24986, "smiles": "CN1CCOc2cc(CC(=O)N3CCC(c4ccccc4)CC3)ccc21", "score": -0.8748329281806946, "best_so_far": -0.0064347474835813046}
+{"call": 24987, "smiles": "Cc1cc(C(=O)NCc2cccc3sccc23)ccc1F", "score": -0.9201401472091675, "best_so_far": -0.0064347474835813046}
+{"call": 24988, "smiles": "O=C(N[C@H]1CCO[C@H]1c1ccccc1)c1cc2ccccc2o1", "score": -1.2933683395385742, "best_so_far": -0.0064347474835813046}
+{"call": 24989, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.212498664855957, "best_so_far": -0.0064347474835813046}
+{"call": 24990, "smiles": "O=C(NCc1ccc2ccccc2c1)N1CCc2ncoc2C1", "score": -1.0050822496414185, "best_so_far": -0.0064347474835813046}
+{"call": 24991, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.982587456703186, "best_so_far": -0.0064347474835813046}
+{"call": 24992, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9505956172943115, "best_so_far": -0.0064347474835813046}
+{"call": 24993, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.183809518814087, "best_so_far": -0.0064347474835813046}
+{"call": 24994, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(O)c1", "score": -1.2771096229553223, "best_so_far": -0.0064347474835813046}
+{"call": 24995, "smiles": "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.2199655771255493, "best_so_far": -0.0064347474835813046}
+{"call": 24996, "smiles": "Cc1cccc(C(=O)CNC(=O)c2ccc(I)cc2)c1", "score": -1.2479605674743652, "best_so_far": -0.0064347474835813046}
+{"call": 24997, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -0.9886853098869324, "best_so_far": -0.0064347474835813046}
+{"call": 24998, "smiles": "Cc1ccc(COc2ccc(N3CCN(C)CC3)cc2)cc1", "score": -1.4279274940490723, "best_so_far": -0.0064347474835813046}
+{"call": 24999, "smiles": "O=C(Nc1ccc2[nH]c(-c3ccccc3)nc2c1)c1cccs1", "score": -0.949992835521698, "best_so_far": -0.0064347474835813046}
+{"call": 25000, "smiles": "CC1(C)CCN(C(=O)Nc2ccc(CC(=O)O)cc2)C1", "score": -1.5421351194381714, "best_so_far": -0.0064347474835813046}
+{"call": 25001, "smiles": "Cn1cc(NC(=O)C2CCCC2)c(-c2ccc(Br)cc2)n1", "score": -0.903255820274353, "best_so_far": -0.0064347474835813046}
+{"call": 25002, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2cc[nH]c2c1", "score": -0.8219015598297119, "best_so_far": -0.0064347474835813046}
+{"call": 25003, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(F)ccc1F", "score": -1.0407130718231201, "best_so_far": -0.0064347474835813046}
+{"call": 25004, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -0.8848844170570374, "best_so_far": -0.0064347474835813046}
+{"call": 25005, "smiles": "O=C(Cc1ccc(I)cc1)NC[C@H](O)Cc1ccccc1", "score": -1.443224310874939, "best_so_far": -0.0064347474835813046}
+{"call": 25006, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.2113076448440552, "best_so_far": -0.0064347474835813046}
+{"call": 25007, "smiles": "Oc1ccc(C[NH+]2CCC(Oc3ccc(O)cc3)CC2)cc1", "score": -1.5124685764312744, "best_so_far": -0.0064347474835813046}
+{"call": 25008, "smiles": "NS(=O)(=O)n1ccc(C[NH+]2CCC(c3ccc(Br)cc3)CC2)c1", "score": -1.1690737009048462, "best_so_far": -0.0064347474835813046}
+{"call": 25009, "smiles": "Fc1ccc(C[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "score": -1.28736412525177, "best_so_far": -0.0064347474835813046}
+{"call": 25010, "smiles": "Fc1ccc(CC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2761608362197876, "best_so_far": -0.0064347474835813046}
+{"call": 25011, "smiles": "Clc1ccc(OCCc2nc(-c3ccc(Cl)nc3)no2)cc1", "score": -0.9487861394882202, "best_so_far": -0.0064347474835813046}
+{"call": 25012, "smiles": "Cc1ccc(-c2noc(C(C)COc3ccccc3)n2)cc1", "score": -1.3741775751113892, "best_so_far": -0.0064347474835813046}
+{"call": 25013, "smiles": "C[C@@H](COc1ccc(Br)cc1)c1nc(-c2ccccc2)no1", "score": -1.200975775718689, "best_so_far": -0.0064347474835813046}
+{"call": 25014, "smiles": "Fc1ccc(-c2nc(-c3ccc(OC4CC4)cc3)no2)cc1", "score": -1.1902698278427124, "best_so_far": -0.0064347474835813046}
+{"call": 25015, "smiles": "C[C@@H]1OCCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3)CC2)[C@H]1C", "score": -0.7255213260650635, "best_so_far": -0.0064347474835813046}
+{"call": 25016, "smiles": "CC1CCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3F)CC2)CC1", "score": -0.5024171471595764, "best_so_far": -0.0064347474835813046}
+{"call": 25017, "smiles": "CC1CCN(C(=O)C(=O)N2CCC(c3ccc(Cl)cc3F)CC2)CC1", "score": -0.5213268995285034, "best_so_far": -0.0064347474835813046}
+{"call": 25018, "smiles": "Cc1nc(C2CCN(C(=O)C(=O)N3CCc4ccccc43)CC2)n[nH]1", "score": -0.44727855920791626, "best_so_far": -0.0064347474835813046}
+{"call": 25019, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.9190191030502319, "best_so_far": -0.0064347474835813046}
+{"call": 25020, "smiles": "O=C(Cc1ccc(F)cc1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.7215553522109985, "best_so_far": -0.0064347474835813046}
+{"call": 25021, "smiles": "O=C(Cc1ccccc1)N1CCC(c2nc(O)c3ccccc3n2)CC1", "score": -0.703206479549408, "best_so_far": -0.0064347474835813046}
+{"call": 25022, "smiles": "O=C(Cc1ccc(F)cc1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.7957362532615662, "best_so_far": -0.0064347474835813046}
+{"call": 25023, "smiles": "O=C(Nc1ccc(-c2ccon2)cc1)N1Cc2ccccc2C1", "score": -1.1673554182052612, "best_so_far": -0.0064347474835813046}
+{"call": 25024, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1c[nH]c2ccccc12", "score": -1.2333455085754395, "best_so_far": -0.0064347474835813046}
+{"call": 25025, "smiles": "Cn1cc(NC(=O)c2cccs2)c(-c2ccc(F)cc2)n1", "score": -1.0054214000701904, "best_so_far": -0.0064347474835813046}
+{"call": 25026, "smiles": "N#Cc1ccc(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)cc1", "score": -1.2499514818191528, "best_so_far": -0.0064347474835813046}
+{"call": 25027, "smiles": "O=C(Cn1c(=O)oc2ccccc21)N1CCC(c2ccccc2)CC1", "score": -1.0688883066177368, "best_so_far": -0.0064347474835813046}
+{"call": 25028, "smiles": "C[C@H]1C[C@H](C)C[NH+](CC(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1", "score": -0.7951405644416809, "best_so_far": -0.0064347474835813046}
+{"call": 25029, "smiles": "O=C(Cc1ccc(O)c(O)c1)N1CCC(c2cccc(F)c2)CC1", "score": -1.0194283723831177, "best_so_far": -0.0064347474835813046}
+{"call": 25030, "smiles": "O=C(C[NH+]1CCCC2(CCCCC2)C1)N1CCC(c2ccccc2)CC1", "score": -1.2574326992034912, "best_so_far": -0.0064347474835813046}
+{"call": 25031, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0560864210128784, "best_so_far": -0.0064347474835813046}
+{"call": 25032, "smiles": "Nc1ccc(F)cc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.0931295156478882, "best_so_far": -0.0064347474835813046}
+{"call": 25033, "smiles": "Cc1cc(N2CCOCC2)ccc1NC(=O)c1ccc(F)cc1", "score": -1.0942927598953247, "best_so_far": -0.0064347474835813046}
+{"call": 25034, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589115381240845, "best_so_far": -0.0064347474835813046}
+{"call": 25035, "smiles": "Cn1ncc(NC(=O)c2ccc(F)cc2)c1N1CCCC1", "score": -0.9744089245796204, "best_so_far": -0.0064347474835813046}
+{"call": 25036, "smiles": "Cn1cc(NC(=O)[C@@H]2CCSC2)c(-c2ccc(Br)cc2)n1", "score": -0.8031067252159119, "best_so_far": -0.0064347474835813046}
+{"call": 25037, "smiles": "O=C(NC1CCCC1)N1CC[C@@](O)(c2ccc(Br)cc2)C1", "score": -1.3737107515335083, "best_so_far": -0.0064347474835813046}
+{"call": 25038, "smiles": "Cn1cc(C(=O)N[C@@H]2CCOC2)c(-c2ccc(Cl)cc2)n1", "score": -0.9882319569587708, "best_so_far": -0.0064347474835813046}
+{"call": 25039, "smiles": "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)nc1", "score": -1.0140390396118164, "best_so_far": -0.0064347474835813046}
+{"call": 25040, "smiles": "Cc1ccc(CNC(=O)c2cc(F)cc(Cl)c2O)c(F)c1", "score": -0.6939294338226318, "best_so_far": -0.0064347474835813046}
+{"call": 25041, "smiles": "O=C(NCc1ccc(Br)cn1)c1csc2ccc(F)cc12", "score": -0.6795325875282288, "best_so_far": -0.0064347474835813046}
+{"call": 25042, "smiles": "C[C@@H]1Cc2cc(C(=O)NCc3ccc(F)cc3)ccc2O1", "score": -1.1842691898345947, "best_so_far": -0.0064347474835813046}
+{"call": 25043, "smiles": "c1ccc(-c2nc(-c3ccc(Oc4ccccn4)cc3)no2)cc1", "score": -1.1735103130340576, "best_so_far": -0.0064347474835813046}
+{"call": 25044, "smiles": "Cc1ccc(-c2noc(CCOc3ccc(Cl)cc3)n2)cc1", "score": -1.3264790773391724, "best_so_far": -0.0064347474835813046}
+{"call": 25045, "smiles": "CC(C)Oc1ccc(-c2noc(-c3ccc(Br)nc3)n2)cc1", "score": -0.849443256855011, "best_so_far": -0.0064347474835813046}
+{"call": 25046, "smiles": "Fc1ccc(-c2nc(COc3ccc(Cl)cc3)no2)c(Cl)c1", "score": -0.763845682144165, "best_so_far": -0.0064347474835813046}
+{"call": 25047, "smiles": "Cc1nnc(C2CCN(C(=O)C(=O)N3CCc4ccccc43)CC2)s1", "score": -0.37347063422203064, "best_so_far": -0.0064347474835813046}
+{"call": 25048, "smiles": "Cc1nc(C2CCN(C(=O)C(=O)N3CCc4ccccc43)CC2)no1", "score": -0.6370992660522461, "best_so_far": -0.0064347474835813046}
+{"call": 25049, "smiles": "Cc1nc(C2CCN(C(=O)C(=O)N3CCc4ccccc43)CC2)n[nH]1", "score": -0.5541890859603882, "best_so_far": -0.0064347474835813046}
+{"call": 25050, "smiles": "Cc1cnc(C2CCN(C(=O)C(=O)N3CCc4ccccc43)CC2)s1", "score": -0.5236284136772156, "best_so_far": -0.0064347474835813046}
+{"call": 25051, "smiles": "CC1CCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3F)CC2)CC1", "score": -0.6105784177780151, "best_so_far": -0.0064347474835813046}
+{"call": 25052, "smiles": "CC1CCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3F)CC2)CC1", "score": -0.5117223858833313, "best_so_far": -0.0064347474835813046}
+{"call": 25053, "smiles": "CC1CCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3F)CC2)CC1", "score": -0.5817984938621521, "best_so_far": -0.0064347474835813046}
+{"call": 25054, "smiles": "CC1CCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3F)CC2)CC1", "score": -0.5226777791976929, "best_so_far": -0.0064347474835813046}
+{"call": 25055, "smiles": "[NH3+]C1CCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3Br)CC2)CC1", "score": -0.4301089346408844, "best_so_far": -0.0064347474835813046}
+{"call": 25056, "smiles": "C[C@H]1CCCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3F)CC2)C1", "score": -0.5256162881851196, "best_so_far": -0.0064347474835813046}
+{"call": 25057, "smiles": "[NH3+]C1CCN(C(=O)C(=O)N2CCC(c3ccc(Cl)cc3Cl)CC2)CC1", "score": -0.44321519136428833, "best_so_far": -0.0064347474835813046}
+{"call": 25058, "smiles": "C[C@H]1CCCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3F)CC2)C1", "score": -0.5376456379890442, "best_so_far": -0.0064347474835813046}
+{"call": 25059, "smiles": "Cc1ccc(CNC(=O)c2c[nH]c3ccc(Cl)cc23)nn1", "score": -0.847004234790802, "best_so_far": -0.0064347474835813046}
+{"call": 25060, "smiles": "Cc1ccc2scc(C(=O)NCc3ccc(C)nc3)c2c1", "score": -0.9415662288665771, "best_so_far": -0.0064347474835813046}
+{"call": 25061, "smiles": "O=C(NCc1ccc(Cl)cc1)c1coc2ccc(Br)cc12", "score": -0.8884031772613525, "best_so_far": -0.0064347474835813046}
+{"call": 25062, "smiles": "Cc1ccc(CNC(=O)c2c[nH]c3ccc(F)cc23)nc1", "score": -0.9444661140441895, "best_so_far": -0.0064347474835813046}
+{"call": 25063, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc(Cl)cc(Cl)c1O", "score": -0.4509912133216858, "best_so_far": -0.0064347474835813046}
+{"call": 25064, "smiles": "Cc1cc(F)ccc1CNC(=O)c1cc(Br)cc(Cl)c1O", "score": -0.48797252774238586, "best_so_far": -0.0064347474835813046}
+{"call": 25065, "smiles": "Cc1cc(Cl)c(O)c(C(=O)NCc2ccc(Br)cc2C)c1", "score": -0.5716025233268738, "best_so_far": -0.0064347474835813046}
+{"call": 25066, "smiles": "Cc1ccc(CNC(=O)c2cc(Br)cc(F)c2O)c(C)c1", "score": -0.6332354545593262, "best_so_far": -0.0064347474835813046}
+{"call": 25067, "smiles": "Cc1ccc2c(c1)nc(C1CCN(C(=O)Cc3ccccc3)CC1)n2C", "score": -0.6149547100067139, "best_so_far": -0.0064347474835813046}
+{"call": 25068, "smiles": "Cc1nc(C2CCN(C(=O)Cc3ccccc3)CC2)c2ccccc2n1", "score": -0.7145678997039795, "best_so_far": -0.0064347474835813046}
+{"call": 25069, "smiles": "O=C(Cc1ccccc1)N1CCC(c2nc(O)nc3ccccc23)CC1", "score": -0.7126227617263794, "best_so_far": -0.0064347474835813046}
+{"call": 25070, "smiles": "Cn1c(C2CCN(C(=O)Cc3ccccc3)CC2)nc2ccc(Cl)cc21", "score": -0.5885776281356812, "best_so_far": -0.0064347474835813046}
+{"call": 25071, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.5524623394012451, "best_so_far": -0.0064347474835813046}
+{"call": 25072, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7132652401924133, "best_so_far": -0.0064347474835813046}
+{"call": 25073, "smiles": "O=C(Cc1ccc2ccccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.6534143090248108, "best_so_far": -0.0064347474835813046}
+{"call": 25074, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6970241665840149, "best_so_far": -0.0064347474835813046}
+{"call": 25075, "smiles": "C[C@@H]1CN(C(=O)C(=O)N2CCC(c3ccc(F)cc3)CC2)C[C@@H](C)O1", "score": -0.8019168972969055, "best_so_far": -0.0064347474835813046}
+{"call": 25076, "smiles": "Cc1ccc(C2CCN(C(=O)C(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1", "score": -0.7338919639587402, "best_so_far": -0.0064347474835813046}
+{"call": 25077, "smiles": "C[C@H]1CCCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3)CC2)[C@H]1C", "score": -0.5662793517112732, "best_so_far": -0.0064347474835813046}
+{"call": 25078, "smiles": "C[C@@H]1CN(C(=O)C(=O)N2CCC(c3ccc(F)cc3)CC2)[C@@H](C)CO1", "score": -0.7657341957092285, "best_so_far": -0.0064347474835813046}
+{"call": 25079, "smiles": "Cc1cccc(-n2cc(NC(=O)c3ccn(C)n3)cn2)c1", "score": -1.1557202339172363, "best_so_far": -0.0064347474835813046}
+{"call": 25080, "smiles": "Cc1ccc(CN2CCN(Cc3cccc(O)c3)CC2)cc1", "score": -1.542656660079956, "best_so_far": -0.0064347474835813046}
+{"call": 25081, "smiles": "Fc1ccc(-c2nc(COc3ccc(F)cc3F)cs2)cc1", "score": -0.8079928755760193, "best_so_far": -0.0064347474835813046}
+{"call": 25082, "smiles": "Nc1ccc(CNC(=O)c2cc3cc(F)ccc3[nH]2)cc1", "score": -1.0577962398529053, "best_so_far": -0.0064347474835813046}
+{"call": 25083, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.1504217386245728, "best_so_far": -0.0064347474835813046}
+{"call": 25084, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9322701692581177, "best_so_far": -0.0064347474835813046}
+{"call": 25085, "smiles": "C[C@H]1CCCN(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.2166069746017456, "best_so_far": -0.0064347474835813046}
+{"call": 25086, "smiles": "[O-]c1ccc(CN2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.548984169960022, "best_so_far": -0.0064347474835813046}
+{"call": 25087, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9188306927680969, "best_so_far": -0.0064347474835813046}
+{"call": 25088, "smiles": "O=C(COc1ccc(F)cc1)N1CC[NH+](C2CCCCC2)CC1", "score": -1.2011775970458984, "best_so_far": -0.0064347474835813046}
+{"call": 25089, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.508482813835144, "best_so_far": -0.0064347474835813046}
+{"call": 25090, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)N1CC[C@@H](c2ccccc2)C1", "score": -1.251485824584961, "best_so_far": -0.0064347474835813046}
+{"call": 25091, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCC(c2cccc(F)c2)CC1", "score": -0.6840307116508484, "best_so_far": -0.0064347474835813046}
+{"call": 25092, "smiles": "Cc1ccccc1CC(=O)N[C@H]1C[NH2+]CC[C@H]1c1ccccc1", "score": -1.2571214437484741, "best_so_far": -0.0064347474835813046}
+{"call": 25093, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9551112055778503, "best_so_far": -0.0064347474835813046}
+{"call": 25094, "smiles": "C[C@H]1CCCCN(C(=O)N[C@H]2CCCN(c3ccccc3)C2)C1", "score": -1.2989728450775146, "best_so_far": -0.0064347474835813046}
+{"call": 25095, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(Br)c1", "score": -1.0479331016540527, "best_so_far": -0.0064347474835813046}
+{"call": 25096, "smiles": "C[NH+]1CCC[C@@H](C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)C1", "score": -1.1645207405090332, "best_so_far": -0.0064347474835813046}
+{"call": 25097, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.466322660446167, "best_so_far": -0.0064347474835813046}
+{"call": 25098, "smiles": "Clc1ccc(CNc2cc(-c3ccc(Cl)cc3)ncn2)cc1", "score": -0.9832466244697571, "best_so_far": -0.0064347474835813046}
+{"call": 25099, "smiles": "Nc1ccccc1CC(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.3335124254226685, "best_so_far": -0.0064347474835813046}
+{"call": 25100, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1271964311599731, "best_so_far": -0.0064347474835813046}
+{"call": 25101, "smiles": "OC(=NCCNc1ccc(Cl)cc1)OCc1ccccc1", "score": -1.5496201515197754, "best_so_far": -0.0064347474835813046}
+{"call": 25102, "smiles": "CN(C[C@@H]1CCCO1)C(=O)Nc1cccc(N)c1", "score": -1.6275445222854614, "best_so_far": -0.0064347474835813046}
+{"call": 25103, "smiles": "CC1(C)CCN(C[C@@H]2CCC[NH+](CC3CCOCC3)C2)CC1", "score": -1.5204172134399414, "best_so_far": -0.0064347474835813046}
+{"call": 25104, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCCC[C@H]2c2ccccc2)cc1", "score": -1.1452298164367676, "best_so_far": -0.0064347474835813046}
+{"call": 25105, "smiles": "Oc1cccc(CN2CCC(Nc3ccc(Cl)cc3)CC2)c1", "score": -1.2549943923950195, "best_so_far": -0.0064347474835813046}
+{"call": 25106, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8327287435531616, "best_so_far": -0.0064347474835813046}
+{"call": 25107, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(O)c1", "score": -1.2441514730453491, "best_so_far": -0.0064347474835813046}
+{"call": 25108, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.438415765762329, "best_so_far": -0.0064347474835813046}
+{"call": 25109, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1", "score": -1.3880760669708252, "best_so_far": -0.0064347474835813046}
+{"call": 25110, "smiles": "Cc1ccc(-c2ccc(NC(=O)N3CC[NH2+]C[C@@H]3C)cc2)cc1", "score": -1.1193904876708984, "best_so_far": -0.0064347474835813046}
+{"call": 25111, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1089457273483276, "best_so_far": -0.0064347474835813046}
+{"call": 25112, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0039335489273071, "best_so_far": -0.0064347474835813046}
+{"call": 25113, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.0541189908981323, "best_so_far": -0.0064347474835813046}
+{"call": 25114, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2Cl)CC1", "score": -1.1210325956344604, "best_so_far": -0.0064347474835813046}
+{"call": 25115, "smiles": "Cc1nc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)cs1", "score": -0.7682469487190247, "best_so_far": -0.0064347474835813046}
+{"call": 25116, "smiles": "Fc1cc(Cl)ccc1NCc1cc(-c2ccc(Cl)cc2)on1", "score": -0.770881175994873, "best_so_far": -0.0064347474835813046}
+{"call": 25117, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n[nH]1", "score": -0.8305690884590149, "best_so_far": -0.0064347474835813046}
+{"call": 25118, "smiles": "c1ccc(-c2cc(CNc3ccc4c(c3)CCO4)on2)cc1", "score": -1.3394708633422852, "best_so_far": -0.0064347474835813046}
+{"call": 25119, "smiles": "O=C(c1ccccn1)N1CCN(CCc2ccc(Cl)cc2)CC1", "score": -1.1303142309188843, "best_so_far": -0.0064347474835813046}
+{"call": 25120, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(C)cc3)CC2)CC1", "score": -1.0867979526519775, "best_so_far": -0.0064347474835813046}
+{"call": 25121, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5212927460670471, "best_so_far": -0.0064347474835813046}
+{"call": 25122, "smiles": "O=C(c1ccccc1)N1CCN(CC(O)c2ccccc2)CC1", "score": -1.4823646545410156, "best_so_far": -0.0064347474835813046}
+{"call": 25123, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -0.9886853098869324, "best_so_far": -0.0064347474835813046}
+{"call": 25124, "smiles": "O=C(Nc1ccc([O-])cc1)N1CCN(c2ccccc2F)CC1", "score": -1.0714292526245117, "best_so_far": -0.0064347474835813046}
+{"call": 25125, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.2661162614822388, "best_so_far": -0.0064347474835813046}
+{"call": 25126, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(Br)cc2)CC1", "score": -1.2550331354141235, "best_so_far": -0.0064347474835813046}
+{"call": 25127, "smiles": "Oc1ccc(N2CCC(NCc3ccc(F)cc3)CC2)cc1", "score": -1.273188591003418, "best_so_far": -0.0064347474835813046}
+{"call": 25128, "smiles": "CC1CN(Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.4042284488677979, "best_so_far": -0.0064347474835813046}
+{"call": 25129, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.1523257493972778, "best_so_far": -0.0064347474835813046}
+{"call": 25130, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.039554238319397, "best_so_far": -0.0064347474835813046}
+{"call": 25131, "smiles": "Cc1ccc(COc2ccc(N3CCN(C)CC3)cc2)cc1", "score": -1.4301875829696655, "best_so_far": -0.0064347474835813046}
+{"call": 25132, "smiles": "Oc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.4095247983932495, "best_so_far": -0.0064347474835813046}
+{"call": 25133, "smiles": "C[C@@H]1CCCN1c1ccc(CNC(=O)CC(C)(C)[NH3+])cc1", "score": -1.357046365737915, "best_so_far": -0.0064347474835813046}
+{"call": 25134, "smiles": "C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "score": -1.3954473733901978, "best_so_far": -0.0064347474835813046}
+{"call": 25135, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1060166358947754, "best_so_far": -0.0064347474835813046}
+{"call": 25136, "smiles": "Fc1ccc(COC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.2043814659118652, "best_so_far": -0.0064347474835813046}
+{"call": 25137, "smiles": "Fc1ccc(CNc2cc(-c3ccc(Br)cc3)ncn2)cc1", "score": -0.9126595854759216, "best_so_far": -0.0064347474835813046}
+{"call": 25138, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2222472429275513, "best_so_far": -0.0064347474835813046}
+{"call": 25139, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1cccc(F)c1", "score": -1.206302285194397, "best_so_far": -0.0064347474835813046}
+{"call": 25140, "smiles": "Cc1cc(CC(=O)N[C@@H]2CCC[C@H]2c2ccccc2)n[nH]1", "score": -1.469515323638916, "best_so_far": -0.0064347474835813046}
+{"call": 25141, "smiles": "O=C(Nc1ccc(F)cc1O)c1ccc(-c2ccccc2)nc1", "score": -1.1385201215744019, "best_so_far": -0.0064347474835813046}
+{"call": 25142, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC(c2ccccc2)CC1", "score": -0.9196398258209229, "best_so_far": -0.0064347474835813046}
+{"call": 25143, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.2400753498077393, "best_so_far": -0.0064347474835813046}
+{"call": 25144, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0000131130218506, "best_so_far": -0.0064347474835813046}
+{"call": 25145, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)cc1", "score": -1.1004921197891235, "best_so_far": -0.0064347474835813046}
+{"call": 25146, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9399715065956116, "best_so_far": -0.0064347474835813046}
+{"call": 25147, "smiles": "Cc1nc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)cs1", "score": -1.007038950920105, "best_so_far": -0.0064347474835813046}
+{"call": 25148, "smiles": "Cc1nc(C[NH2+][C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cs1", "score": -0.866553783416748, "best_so_far": -0.0064347474835813046}
+{"call": 25149, "smiles": "Cc1nc(C(=O)Nc2nc(-c3ccc(Br)cc3)ns2)cs1", "score": -0.6299067139625549, "best_so_far": -0.0064347474835813046}
+{"call": 25150, "smiles": "Cc1nc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)cs1", "score": -0.8832858204841614, "best_so_far": -0.0064347474835813046}
+{"call": 25151, "smiles": "C[C@H](O)C1CC[NH+](Cc2csc(-c3ccc(Cl)cc3)n2)CC1", "score": -0.8885747790336609, "best_so_far": -0.0064347474835813046}
+{"call": 25152, "smiles": "CC(=O)N1CCC[C@H]1Cc1csc(-c2ccc(Cl)cc2)n1", "score": -0.8513655662536621, "best_so_far": -0.0064347474835813046}
+{"call": 25153, "smiles": "Cc1ccc(-c2nc(C[NH2+][C@H]3CC34CCOCC4)cs2)cc1", "score": -1.2098689079284668, "best_so_far": -0.0064347474835813046}
+{"call": 25154, "smiles": "Cc1ccc(NCc2csc(-c3ccc(F)cc3)n2)c(Cl)c1", "score": -0.811655580997467, "best_so_far": -0.0064347474835813046}
+{"call": 25155, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354478597640991, "best_so_far": -0.0064347474835813046}
+{"call": 25156, "smiles": "Cn1ccc(C(=O)Nc2ccnn2-c2ccc(F)cc2)n1", "score": -1.137320876121521, "best_so_far": -0.0064347474835813046}
+{"call": 25157, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1", "score": -0.9818770885467529, "best_so_far": -0.0064347474835813046}
+{"call": 25158, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0830286741256714, "best_so_far": -0.0064347474835813046}
+{"call": 25159, "smiles": "Cc1ccc(COCN=C(O)C(=O)Nc2ccccc2)cc1", "score": -1.5608317852020264, "best_so_far": -0.0064347474835813046}
+{"call": 25160, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Br)cc3)ccc2o1", "score": -0.9903396964073181, "best_so_far": -0.0064347474835813046}
+{"call": 25161, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(C)cc3)cc2)cc1", "score": -1.3795918226242065, "best_so_far": -0.0064347474835813046}
+{"call": 25162, "smiles": "C[C@H](CC(=O)NC[C@H]1CCC[NH+](C)C1)c1ccc(Br)cc1", "score": -1.2259622812271118, "best_so_far": -0.0064347474835813046}
+{"call": 25163, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.3020602464675903, "best_so_far": -0.0064347474835813046}
+{"call": 25164, "smiles": "O=C(Nc1ccc(Cl)cc1O)c1ccc(-c2ccccc2)nn1", "score": -0.8648114800453186, "best_so_far": -0.0064347474835813046}
+{"call": 25165, "smiles": "Nc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(F)c1", "score": -0.9816986322402954, "best_so_far": -0.0064347474835813046}
+{"call": 25166, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0061115026474, "best_so_far": -0.0064347474835813046}
+{"call": 25167, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)nc1", "score": -0.9349056482315063, "best_so_far": -0.0064347474835813046}
+{"call": 25168, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(c2ccccc2Cl)C1", "score": -0.9078342318534851, "best_so_far": -0.0064347474835813046}
+{"call": 25169, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8690587878227234, "best_so_far": -0.0064347474835813046}
+{"call": 25170, "smiles": "Cc1cc(N)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.1602627038955688, "best_so_far": -0.0064347474835813046}
+{"call": 25171, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0782735347747803, "best_so_far": -0.0064347474835813046}
+{"call": 25172, "smiles": "Clc1ccc(CN2CCC(Oc3ccc(I)cc3)CC2)cc1", "score": -1.145067811012268, "best_so_far": -0.0064347474835813046}
+{"call": 25173, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1", "score": -1.1605167388916016, "best_so_far": -0.0064347474835813046}
+{"call": 25174, "smiles": "O=C(c1ccccc1Br)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -0.9268680214881897, "best_so_far": -0.0064347474835813046}
+{"call": 25175, "smiles": "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)cs1", "score": -0.801169753074646, "best_so_far": -0.0064347474835813046}
+{"call": 25176, "smiles": "Cc1nc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)cs1", "score": -0.7877387404441833, "best_so_far": -0.0064347474835813046}
+{"call": 25177, "smiles": "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)cs1", "score": -0.9918800592422485, "best_so_far": -0.0064347474835813046}
+{"call": 25178, "smiles": "Cc1nc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)cs1", "score": -0.9222449064254761, "best_so_far": -0.0064347474835813046}
+{"call": 25179, "smiles": "Cc1ccc(NCc2csc(-c3ccc(Cl)cc3)n2)c(C)c1", "score": -0.7868911027908325, "best_so_far": -0.0064347474835813046}
+{"call": 25180, "smiles": "Cc1cc(Cl)ccc1NCc1csc(-c2ccc(Cl)cc2)n1", "score": -0.6411007642745972, "best_so_far": -0.0064347474835813046}
+{"call": 25181, "smiles": "Cc1cc(N)ccc1NCc1csc(-c2ccc(F)cc2)n1", "score": -0.8995824456214905, "best_so_far": -0.0064347474835813046}
+{"call": 25182, "smiles": "Cc1ccc(-c2nc(CNc3ccc(Cl)cc3C)cs2)cc1", "score": -0.7872188687324524, "best_so_far": -0.0064347474835813046}
+{"call": 25183, "smiles": "CC(=O)N1CCC[C@@H]1Cc1csc(-c2ccc(Cl)cc2)n1", "score": -0.8585723042488098, "best_so_far": -0.0064347474835813046}
+{"call": 25184, "smiles": "CC(=O)N1CCC[C@@H]1Cc1csc(-c2ccc(Cl)cc2)n1", "score": -0.8642705678939819, "best_so_far": -0.0064347474835813046}
+{"call": 25185, "smiles": "CC(=O)N1CCC[C@H]1Cc1csc(-c2ccc(F)cc2)n1", "score": -0.920667290687561, "best_so_far": -0.0064347474835813046}
+{"call": 25186, "smiles": "CC(=O)N1CCC[C@H]1Cc1csc(-c2ccc(C)cc2)n1", "score": -1.007833480834961, "best_so_far": -0.0064347474835813046}
+{"call": 25187, "smiles": "Cc1ccc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.3094546794891357, "best_so_far": -0.0064347474835813046}
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+{"call": 25189, "smiles": "Cc1ccc(NC(=O)c2nc(C)n(-c3ccccc3)n2)c(C)c1", "score": -0.8960013389587402, "best_so_far": -0.0064347474835813046}
+{"call": 25190, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9689210653305054, "best_so_far": -0.0064347474835813046}
+{"call": 25191, "smiles": "Cc1nc(C[NH2+][C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cs1", "score": -0.8519970774650574, "best_so_far": -0.0064347474835813046}
+{"call": 25192, "smiles": "Cc1nc(CNc2ccc(-c3ccc(Cl)cc3)c(C)c2)cs1", "score": -0.7813886404037476, "best_so_far": -0.0064347474835813046}
+{"call": 25193, "smiles": "Cc1nc(C[NH2+][C@H]2CCN(c3ccc(F)cc3)C2=O)cs1", "score": -0.9725667834281921, "best_so_far": -0.0064347474835813046}
+{"call": 25194, "smiles": "Cc1nc(CNCC(O)=NCCc2ccc(F)cc2)cs1", "score": -1.2398470640182495, "best_so_far": -0.0064347474835813046}
+{"call": 25195, "smiles": "Cc1ccccc1NC1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.9353535771369934, "best_so_far": -0.0064347474835813046}
+{"call": 25196, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.7927438020706177, "best_so_far": -0.0064347474835813046}
+{"call": 25197, "smiles": "Nc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -1.0429909229278564, "best_so_far": -0.0064347474835813046}
+{"call": 25198, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9961771368980408, "best_so_far": -0.0064347474835813046}
+{"call": 25199, "smiles": "Cc1nc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cs1", "score": -0.8518855571746826, "best_so_far": -0.0064347474835813046}
+{"call": 25200, "smiles": "Cc1nc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)cs1", "score": -0.9243616461753845, "best_so_far": -0.0064347474835813046}
+{"call": 25201, "smiles": "Cc1nc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cs1", "score": -0.823601484298706, "best_so_far": -0.0064347474835813046}
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+{"call": 25203, "smiles": "CC(C)N1CC[NH+](Cc2csc(-c3ccc(Cl)cc3)n2)CC1", "score": -0.7313176393508911, "best_so_far": -0.0064347474835813046}
+{"call": 25204, "smiles": "CC(C)N1CC[NH+](Cc2csc(-c3ccc(F)cc3)n2)CC1", "score": -0.8630218505859375, "best_so_far": -0.0064347474835813046}
+{"call": 25205, "smiles": "Cc1ccc(-c2nc(C[NH+]3CCN(C(C)C)CC3)cs2)cc1", "score": -0.9488928318023682, "best_so_far": -0.0064347474835813046}
+{"call": 25206, "smiles": "CC(C)N1CC[NH+](Cc2csc(-c3ccc(F)cc3)n2)CC1", "score": -0.7984811663627625, "best_so_far": -0.0064347474835813046}
+{"call": 25207, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.287914514541626, "best_so_far": -0.0064347474835813046}
+{"call": 25208, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.418696641921997, "best_so_far": -0.0064347474835813046}
+{"call": 25209, "smiles": "O=C(NCCc1ccc(Cl)cc1)C1CCc2ccccc2CC1", "score": -1.0232512950897217, "best_so_far": -0.0064347474835813046}
+{"call": 25210, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.950026273727417, "best_so_far": -0.0064347474835813046}
+{"call": 25211, "smiles": "Cn1cc(C(=O)N2CC[C@H](Cc3ccc(F)cc3)C2)cn1", "score": -1.2727206945419312, "best_so_far": -0.0064347474835813046}
+{"call": 25212, "smiles": "CC(C)Cn1ccc(C(=O)NCC2CCCC2)n1", "score": -1.5680407285690308, "best_so_far": -0.0064347474835813046}
+{"call": 25213, "smiles": "C[C@H]1CCC[C@H](NC(=O)c2ccc(CC(F)(F)F)cc2)C1", "score": -1.0959787368774414, "best_so_far": -0.0064347474835813046}
+{"call": 25214, "smiles": "Clc1ccc(N2CCC(COc3ccccc3)CC2)cc1Cl", "score": -1.0759968757629395, "best_so_far": -0.0064347474835813046}
+{"call": 25215, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1Br", "score": -0.880763590335846, "best_so_far": -0.0064347474835813046}
+{"call": 25216, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9939827919006348, "best_so_far": -0.0064347474835813046}
+{"call": 25217, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.0646228790283203, "best_so_far": -0.0064347474835813046}
+{"call": 25218, "smiles": "CC(C)(C)c1ccc(NC(=O)N2CCN=C(O)C2)cc1", "score": -1.2812281847000122, "best_so_far": -0.0064347474835813046}
+{"call": 25219, "smiles": "O=C(COc1ccccc1)N1CCN(c2cccc(O)c2)CC1", "score": -1.4749268293380737, "best_so_far": -0.0064347474835813046}
+{"call": 25220, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.086900234222412, "best_so_far": -0.0064347474835813046}
+{"call": 25221, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.1360976696014404, "best_so_far": -0.0064347474835813046}
+{"call": 25222, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9544639587402344, "best_so_far": -0.0064347474835813046}
+{"call": 25223, "smiles": "O=C(Nc1ccccn1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8808290362358093, "best_so_far": -0.0064347474835813046}
+{"call": 25224, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCC(Cc2ccccc2)CC1", "score": -0.9394151568412781, "best_so_far": -0.0064347474835813046}
+{"call": 25225, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -1.0992196798324585, "best_so_far": -0.0064347474835813046}
+{"call": 25226, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1", "score": -0.9847232103347778, "best_so_far": -0.0064347474835813046}
+{"call": 25227, "smiles": "O=C(NC(C(=O)O)c1ccc(F)cc1)c1ccccc1", "score": -1.4901576042175293, "best_so_far": -0.0064347474835813046}
+{"call": 25228, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1362498998641968, "best_so_far": -0.0064347474835813046}
+{"call": 25229, "smiles": "C[C@@H]1C[NH+](C[C@@H]2CCC[NH+](Cc3ccccc3)C2)C[C@@H](C)O1", "score": -1.5154078006744385, "best_so_far": -0.0064347474835813046}
+{"call": 25230, "smiles": "O=C(NC[C@@H]1CCCOC1)N[C@H]1CCC[C@H](F)C1", "score": -1.6212464570999146, "best_so_far": -0.0064347474835813046}
+{"call": 25231, "smiles": "COc1ccc(OCC(=O)c2cccc(OC)c2)cc1", "score": -1.5898438692092896, "best_so_far": -0.0064347474835813046}
+{"call": 25232, "smiles": "[NH3+]C1CC(NC(=O)c2ccc(-c3ccc(Br)cc3)cc2)C1", "score": -1.0744138956069946, "best_so_far": -0.0064347474835813046}
+{"call": 25233, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0151395797729492, "best_so_far": -0.0064347474835813046}
+{"call": 25234, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1480474472045898, "best_so_far": -0.0064347474835813046}
+{"call": 25235, "smiles": "CCc1ccccc1C(=O)N1CCN(c2cccc(F)c2)CC1", "score": -0.9987277388572693, "best_so_far": -0.0064347474835813046}
+{"call": 25236, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -1.0348588228225708, "best_so_far": -0.0064347474835813046}
+{"call": 25237, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.119868278503418, "best_so_far": -0.0064347474835813046}
+{"call": 25238, "smiles": "Fc1ccc(CN2CCC(Nc3ccc(F)cc3)CC2)cc1", "score": -1.2300857305526733, "best_so_far": -0.0064347474835813046}
+{"call": 25239, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -0.8988556861877441, "best_so_far": -0.0064347474835813046}
+{"call": 25240, "smiles": "CS(=O)(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.1612045764923096, "best_so_far": -0.0064347474835813046}
+{"call": 25241, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.005483865737915, "best_so_far": -0.0064347474835813046}
+{"call": 25242, "smiles": "CC(C)(C)c1ccc(NC(=O)c2cc(Br)ccc2I)cc1", "score": -0.6883527636528015, "best_so_far": -0.0064347474835813046}
+{"call": 25243, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c(O)c1", "score": -1.110603928565979, "best_so_far": -0.0064347474835813046}
+{"call": 25244, "smiles": "O=C(N[C@H]1CCC[C@@H](O)C1)N1CCN(c2ccccc2F)CC1", "score": -1.0504708290100098, "best_so_far": -0.0064347474835813046}
+{"call": 25245, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.266218900680542, "best_so_far": -0.0064347474835813046}
+{"call": 25246, "smiles": "CC(C)CC(=O)N1CCC[C@@H](NC(=O)c2ccc(O)cc2)C1", "score": -1.2590882778167725, "best_so_far": -0.0064347474835813046}
+{"call": 25247, "smiles": "C[C@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3728264570236206, "best_so_far": -0.0064347474835813046}
+{"call": 25248, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.4571038484573364, "best_so_far": -0.0064347474835813046}
+{"call": 25249, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0495305061340332, "best_so_far": -0.0064347474835813046}
+{"call": 25250, "smiles": "c1ccc(Cc2noc(C3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.2255631685256958, "best_so_far": -0.0064347474835813046}
+{"call": 25251, "smiles": "O=C(NC[C@H]1CCOC2(CCCC2)C1)c1ccc(Cl)cn1", "score": -1.4016380310058594, "best_so_far": -0.0064347474835813046}
+{"call": 25252, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -0.9177159070968628, "best_so_far": -0.0064347474835813046}
+{"call": 25253, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)N1CCC[C@@H]1c1ccccc1", "score": -1.2345045804977417, "best_so_far": -0.0064347474835813046}
+{"call": 25254, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCOC[C@H]1c1ccccc1", "score": -1.0187252759933472, "best_so_far": -0.0064347474835813046}
+{"call": 25255, "smiles": "Cc1ccc(-c2nsc(NC(=O)c3ccc(C)s3)n2)cc1", "score": -0.8158974051475525, "best_so_far": -0.0064347474835813046}
+{"call": 25256, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0307846069335938, "best_so_far": -0.0064347474835813046}
+{"call": 25257, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.1090052127838135, "best_so_far": -0.0064347474835813046}
+{"call": 25258, "smiles": "Cc1ccccc1N1CCC[C@H](NC(=O)c2ccc(N)cc2)C1", "score": -1.0536543130874634, "best_so_far": -0.0064347474835813046}
+{"call": 25259, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -0.8938807249069214, "best_so_far": -0.0064347474835813046}
+{"call": 25260, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)on1", "score": -1.3468854427337646, "best_so_far": -0.0064347474835813046}
+{"call": 25261, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)o1", "score": -1.1312769651412964, "best_so_far": -0.0064347474835813046}
+{"call": 25262, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -0.977595865726471, "best_so_far": -0.0064347474835813046}
+{"call": 25263, "smiles": "C[C@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.2355804443359375, "best_so_far": -0.0064347474835813046}
+{"call": 25264, "smiles": "O=C(c1ccc(O)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2677197456359863, "best_so_far": -0.0064347474835813046}
+{"call": 25265, "smiles": "C[NH+]1CC[C@]2(CCCN(C(=O)NCc3ccccc3)C2)C1", "score": -1.560121774673462, "best_so_far": -0.0064347474835813046}
+{"call": 25266, "smiles": "C[C@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.421376347541809, "best_so_far": -0.0064347474835813046}
+{"call": 25267, "smiles": "O=C(c1ccccc1)N1CCN(CCc2cccc(Br)c2)CC1", "score": -1.2395176887512207, "best_so_far": -0.0064347474835813046}
+{"call": 25268, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0573750734329224, "best_so_far": -0.0064347474835813046}
+{"call": 25269, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8859060406684875, "best_so_far": -0.0064347474835813046}
+{"call": 25270, "smiles": "O=C1c2ccccc2O[C@H]1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7113430500030518, "best_so_far": -0.0064347474835813046}
+{"call": 25271, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1C", "score": -1.279386281967163, "best_so_far": -0.0064347474835813046}
+{"call": 25272, "smiles": "Cc1ccc(NC(=O)c2ccc(CC(F)(F)F)cc2)cc1", "score": -1.3791449069976807, "best_so_far": -0.0064347474835813046}
+{"call": 25273, "smiles": "Nc1cc(NC(=O)c2ccc(C(=O)O)cc2)ccc1F", "score": -1.1687370538711548, "best_so_far": -0.0064347474835813046}
+{"call": 25274, "smiles": "Cc1ccc(Cl)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1", "score": -0.906494677066803, "best_so_far": -0.0064347474835813046}
+{"call": 25275, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.6756510734558105, "best_so_far": -0.0064347474835813046}
+{"call": 25276, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5553572177886963, "best_so_far": -0.0064347474835813046}
+{"call": 25277, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4n3)CC2)cc1", "score": -0.5999632477760315, "best_so_far": -0.0064347474835813046}
+{"call": 25278, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.49179258942604065, "best_so_far": -0.0064347474835813046}
+{"call": 25279, "smiles": "Nc1ccc(N2CCN(C(=O)Nc3ccccc3N)CC2)cc1", "score": -1.0316431522369385, "best_so_far": -0.0064347474835813046}
+{"call": 25280, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(Cl)c1", "score": -1.2923200130462646, "best_so_far": -0.0064347474835813046}
+{"call": 25281, "smiles": "O=CN1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -1.0805995464324951, "best_so_far": -0.0064347474835813046}
+{"call": 25282, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2Cl)C1)c1ccc(F)cc1", "score": -1.000746726989746, "best_so_far": -0.0064347474835813046}
+{"call": 25283, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9491422176361084, "best_so_far": -0.0064347474835813046}
+{"call": 25284, "smiles": "O=C([C@@H]1CC=CCC1)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.3343075513839722, "best_so_far": -0.0064347474835813046}
+{"call": 25285, "smiles": "Cc1ccc([C@H](C)N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.1501280069351196, "best_so_far": -0.0064347474835813046}
+{"call": 25286, "smiles": "CC[NH+]1CCCC[C@@H]1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8913998007774353, "best_so_far": -0.0064347474835813046}
+{"call": 25287, "smiles": "O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2F)CC1", "score": -1.1021453142166138, "best_so_far": -0.0064347474835813046}
+{"call": 25288, "smiles": "Cc1ccc(C(=O)NCC(=O)c2cccc(F)c2)cc1", "score": -1.388277292251587, "best_so_far": -0.0064347474835813046}
+{"call": 25289, "smiles": "Cc1sccc1C(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1", "score": -0.9144296050071716, "best_so_far": -0.0064347474835813046}
+{"call": 25290, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(F)c2)CC1", "score": -0.9133480787277222, "best_so_far": -0.0064347474835813046}
+{"call": 25291, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1606557369232178, "best_so_far": -0.0064347474835813046}
+{"call": 25292, "smiles": "Cc1ccc(O)cc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1765180826187134, "best_so_far": -0.0064347474835813046}
+{"call": 25293, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.16045343875885, "best_so_far": -0.0064347474835813046}
+{"call": 25294, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CC12CC[NH2+]CC2", "score": -1.386059284210205, "best_so_far": -0.0064347474835813046}
+{"call": 25295, "smiles": "O=C(Nc1ccccc1O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0649036169052124, "best_so_far": -0.0064347474835813046}
+{"call": 25296, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9006670713424683, "best_so_far": -0.0064347474835813046}
+{"call": 25297, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9977766871452332, "best_so_far": -0.0064347474835813046}
+{"call": 25298, "smiles": "Cc1ccc([C@H]2CCC[C@H]2NC(=O)c2cc(C)on2)cc1", "score": -1.1601651906967163, "best_so_far": -0.0064347474835813046}
+{"call": 25299, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -0.9279652833938599, "best_so_far": -0.0064347474835813046}
+{"call": 25300, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9926289916038513, "best_so_far": -0.0064347474835813046}
+{"call": 25301, "smiles": "O=C(Nc1ccccc1F)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0963999032974243, "best_so_far": -0.0064347474835813046}
+{"call": 25302, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874281883239746, "best_so_far": -0.0064347474835813046}
+{"call": 25303, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6254962086677551, "best_so_far": -0.0064347474835813046}
+{"call": 25304, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940795958042145, "best_so_far": -0.0064347474835813046}
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+{"call": 25306, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.6205559968948364, "best_so_far": -0.0064347474835813046}
+{"call": 25307, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608514904975891, "best_so_far": -0.0064347474835813046}
+{"call": 25308, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5541674494743347, "best_so_far": -0.0064347474835813046}
+{"call": 25309, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5592543482780457, "best_so_far": -0.0064347474835813046}
+{"call": 25310, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5357574224472046, "best_so_far": -0.0064347474835813046}
+{"call": 25311, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846685767173767, "best_so_far": -0.0064347474835813046}
+{"call": 25312, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3207153379917145, "best_so_far": -0.0064347474835813046}
+{"call": 25313, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608412981033325, "best_so_far": -0.0064347474835813046}
+{"call": 25314, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6309607028961182, "best_so_far": -0.0064347474835813046}
+{"call": 25315, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.931177020072937, "best_so_far": -0.0064347474835813046}
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+{"call": 25317, "smiles": "CCN1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0535500049591064, "best_so_far": -0.0064347474835813046}
+{"call": 25318, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(C)cc3)CC2)CC1", "score": -1.1829588413238525, "best_so_far": -0.0064347474835813046}
+{"call": 25319, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8961295485496521, "best_so_far": -0.0064347474835813046}
+{"call": 25320, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.027685523033142, "best_so_far": -0.0064347474835813046}
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+{"call": 25322, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9931501150131226, "best_so_far": -0.0064347474835813046}
+{"call": 25323, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.8107602596282959, "best_so_far": -0.0064347474835813046}
+{"call": 25324, "smiles": "Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c(Br)c1", "score": -0.8165398836135864, "best_so_far": -0.0064347474835813046}
+{"call": 25325, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(C(F)(F)F)cc1", "score": -0.7086175680160522, "best_so_far": -0.0064347474835813046}
+{"call": 25326, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.9252390265464783, "best_so_far": -0.0064347474835813046}
+{"call": 25327, "smiles": "O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2Cl)CC1", "score": -1.0210342407226562, "best_so_far": -0.0064347474835813046}
+{"call": 25328, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -1.0926439762115479, "best_so_far": -0.0064347474835813046}
+{"call": 25329, "smiles": "Cc1cccc(N2CCN(C(=O)Nc3ccccc3O)CC2)c1", "score": -1.1748586893081665, "best_so_far": -0.0064347474835813046}
+{"call": 25330, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -1.0256435871124268, "best_so_far": -0.0064347474835813046}
+{"call": 25331, "smiles": "Cc1occc1C(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1", "score": -1.1956777572631836, "best_so_far": -0.0064347474835813046}
+{"call": 25332, "smiles": "Cn1ccc(C(=O)N[C@H]2CCN(c3cccc(O)c3)C2)n1", "score": -1.2017369270324707, "best_so_far": -0.0064347474835813046}
+{"call": 25333, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)s1", "score": -1.0572725534439087, "best_so_far": -0.0064347474835813046}
+{"call": 25334, "smiles": "Cc1nocc1C(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1", "score": -0.9856375455856323, "best_so_far": -0.0064347474835813046}
+{"call": 25335, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2o1", "score": -0.9926720261573792, "best_so_far": -0.0064347474835813046}
+{"call": 25336, "smiles": "O=S(=O)(CCc1ccccc1)NCc1ccc(Cl)cc1", "score": -1.5749731063842773, "best_so_far": -0.0064347474835813046}
+{"call": 25337, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3cccc(F)c3)CC2)CC1", "score": -1.0283678770065308, "best_so_far": -0.0064347474835813046}
+{"call": 25338, "smiles": "O=C(CC1CCCC1)Nc1nnc(-c2ccc(Br)cc2)s1", "score": -0.9893973469734192, "best_so_far": -0.0064347474835813046}
+{"call": 25339, "smiles": "Cc1ccc(C(=O)NCC(O)Cc2ccc(Cl)cc2)cc1", "score": -1.3865201473236084, "best_so_far": -0.0064347474835813046}
+{"call": 25340, "smiles": "O=C(c1cccnc1Cl)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -0.7814568281173706, "best_so_far": -0.0064347474835813046}
+{"call": 25341, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.279956340789795, "best_so_far": -0.0064347474835813046}
+{"call": 25342, "smiles": "Cc1nnc(CNC(=O)N2CCc3cc(F)ccc3C2)s1", "score": -0.6284353733062744, "best_so_far": -0.0064347474835813046}
+{"call": 25343, "smiles": "COc1ccc(N2CCN(C(=O)C3CC[NH+](C)CC3)CC2)cc1", "score": -1.1178975105285645, "best_so_far": -0.0064347474835813046}
+{"call": 25344, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(I)cc3)CC2)cc1", "score": -1.314275860786438, "best_so_far": -0.0064347474835813046}
+{"call": 25345, "smiles": "O=C(CCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.5308966636657715, "best_so_far": -0.0064347474835813046}
+{"call": 25346, "smiles": "CS(=O)(=O)C1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1", "score": -1.1744824647903442, "best_so_far": -0.0064347474835813046}
+{"call": 25347, "smiles": "Fc1ccccc1", "score": -2.140800714492798, "best_so_far": -0.0064347474835813046}
+{"call": 25348, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@H](O)C[NH+]1CCCCC1", "score": -1.4833011627197266, "best_so_far": -0.0064347474835813046}
+{"call": 25349, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.0104122161865234, "best_so_far": -0.0064347474835813046}
+{"call": 25350, "smiles": "C[C@@H]1CN(c2ccc(CNc3ccccc3)cn2)C[C@H](C)O1", "score": -1.4203470945358276, "best_so_far": -0.0064347474835813046}
+{"call": 25351, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@H]1c1ccccc1", "score": -0.9147725105285645, "best_so_far": -0.0064347474835813046}
+{"call": 25352, "smiles": "Cc1cncc(CNC(=O)CCCc2ccc(O)cc2)c1", "score": -1.543151617050171, "best_so_far": -0.0064347474835813046}
+{"call": 25353, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.073130488395691, "best_so_far": -0.0064347474835813046}
+{"call": 25354, "smiles": "Oc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.3796943426132202, "best_so_far": -0.0064347474835813046}
+{"call": 25355, "smiles": "O=C(Nc1ccc2ocnc2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.906853437423706, "best_so_far": -0.0064347474835813046}
+{"call": 25356, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0812911987304688, "best_so_far": -0.0064347474835813046}
+{"call": 25357, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9285035729408264, "best_so_far": -0.0064347474835813046}
+{"call": 25358, "smiles": "C[C@@H]1CN(Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.2510358095169067, "best_so_far": -0.0064347474835813046}
+{"call": 25359, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(Br)cn3)CC2)cc1", "score": -0.9761128425598145, "best_so_far": -0.0064347474835813046}
+{"call": 25360, "smiles": "CC[C@H]1CCCN1C(=O)NCc1ccc([NH3+])cc1", "score": -1.5960689783096313, "best_so_far": -0.0064347474835813046}
+{"call": 25361, "smiles": "Oc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2660540342330933, "best_so_far": -0.0064347474835813046}
+{"call": 25362, "smiles": "CC(C)(O)CNC(=O)N1CCC(c2ccc(Br)cc2)CC1", "score": -1.4156420230865479, "best_so_far": -0.0064347474835813046}
+{"call": 25363, "smiles": "CN1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2786647081375122, "best_so_far": -0.0064347474835813046}
+{"call": 25364, "smiles": "C[C@@H](CC(=O)NCc1ccc(Br)cn1)c1cccc(F)c1", "score": -1.003507137298584, "best_so_far": -0.0064347474835813046}
+{"call": 25365, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1385846138000488, "best_so_far": -0.0064347474835813046}
+{"call": 25366, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[NH+](C3CCCCC3)C2)c(F)c1", "score": -0.9469822645187378, "best_so_far": -0.0064347474835813046}
+{"call": 25367, "smiles": "O=C([C@H]1CCCO[C@H]1c1ccccc1)N1CC[NH+](C2CC2)CC1", "score": -1.1894700527191162, "best_so_far": -0.0064347474835813046}
+{"call": 25368, "smiles": "O=C(c1ccc(C2CC2)cc1)N1CCN(c2ncccn2)CC1", "score": -1.0250639915466309, "best_so_far": -0.0064347474835813046}
+{"call": 25369, "smiles": "Cc1ccc(-n2cc(C(=O)N3CCc4cc(F)ccc4C3)c(C)n2)cc1", "score": -0.3110503852367401, "best_so_far": -0.0064347474835813046}
+{"call": 25370, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2cc(F)ccc2C1", "score": -0.492035448551178, "best_so_far": -0.0064347474835813046}
+{"call": 25371, "smiles": "Cc1cccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)c1", "score": -1.3883451223373413, "best_so_far": -0.0064347474835813046}
+{"call": 25372, "smiles": "O=C(Nc1ccc(F)cc1F)c1cccc(N2CCNCC2)c1", "score": -0.9039532542228699, "best_so_far": -0.0064347474835813046}
+{"call": 25373, "smiles": "O=C(Nc1cccc(F)c1)N1CCCN(c2ccccc2)CC1", "score": -1.4218940734863281, "best_so_far": -0.0064347474835813046}
+{"call": 25374, "smiles": "Oc1cccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1", "score": -1.489030122756958, "best_so_far": -0.0064347474835813046}
+{"call": 25375, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)no1", "score": -0.948676347732544, "best_so_far": -0.0064347474835813046}
+{"call": 25376, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.0724427700042725, "best_so_far": -0.0064347474835813046}
+{"call": 25377, "smiles": "Cc1nnc(NC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)s1", "score": -0.6210926175117493, "best_so_far": -0.0064347474835813046}
+{"call": 25378, "smiles": "Cc1ccc(C(=O)N[C@H]2CC[NH2+]C[C@H]2c2ccccc2)c(Br)c1", "score": -0.8783478736877441, "best_so_far": -0.0064347474835813046}
+{"call": 25379, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ncccc12", "score": -0.40721508860588074, "best_so_far": -0.0064347474835813046}
+{"call": 25380, "smiles": "CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1775739192962646, "best_so_far": -0.0064347474835813046}
+{"call": 25381, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.900120198726654, "best_so_far": -0.0064347474835813046}
+{"call": 25382, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.147057056427002, "best_so_far": -0.0064347474835813046}
+{"call": 25383, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)N2CCC([C@H]3CCCCO3)CC2)C1", "score": -1.3062881231307983, "best_so_far": -0.0064347474835813046}
+{"call": 25384, "smiles": "Cc1ccc(F)cc1NC(=O)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -1.0112123489379883, "best_so_far": -0.0064347474835813046}
+{"call": 25385, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(F)c1", "score": -1.0530000925064087, "best_so_far": -0.0064347474835813046}
+{"call": 25386, "smiles": "Cc1nnccc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(Br)cc1", "score": -0.6517866849899292, "best_so_far": -0.0064347474835813046}
+{"call": 25387, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccc(C3CCOCC3)cc2)c1", "score": -1.104384183883667, "best_so_far": -0.0064347474835813046}
+{"call": 25388, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1839845180511475, "best_so_far": -0.0064347474835813046}
+{"call": 25389, "smiles": "O=C(Nc1ccc2cn[nH]c2c1)N1CCCC[C@@H]1C1CCCC1", "score": -0.9783103466033936, "best_so_far": -0.0064347474835813046}
+{"call": 25390, "smiles": "O=C(N[C@H]1CCN(C2CCCCC2)C1=O)c1cccc(F)c1", "score": -1.1019076108932495, "best_so_far": -0.0064347474835813046}
+{"call": 25391, "smiles": "CCCC[NH+]1CCCC[C@@H]1C(=O)NC[C@@H]1CCCOC1", "score": -1.59507417678833, "best_so_far": -0.0064347474835813046}
+{"call": 25392, "smiles": "Cc1nc(NCC2CCCCC2)cc(-c2ccc(O)cc2)n1", "score": -1.0043389797210693, "best_so_far": -0.0064347474835813046}
+{"call": 25393, "smiles": "CC(C)[C@H](O)C(=O)Nc1ccc(C[NH+]2CCCCC2)cc1", "score": -1.525531530380249, "best_so_far": -0.0064347474835813046}
+{"call": 25394, "smiles": "Cc1ccc(CNC(=O)C(C)(C)[NH+]2CCCCC2)c(Br)c1", "score": -1.0357524156570435, "best_so_far": -0.0064347474835813046}
+{"call": 25395, "smiles": "Cc1ncsc1NC(=O)C[NH+]1CCC[C@@H]1c1ccccc1", "score": -1.1749564409255981, "best_so_far": -0.0064347474835813046}
+{"call": 25396, "smiles": "CN1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1", "score": -1.4034810066223145, "best_so_far": -0.0064347474835813046}
+{"call": 25397, "smiles": "O=C(CN1CCN(c2ccccc2)CC1)Nc1ccccc1F", "score": -1.4758769273757935, "best_so_far": -0.0064347474835813046}
+{"call": 25398, "smiles": "Cc1cc(Cl)ccc1CC(=O)N[C@@H](C)Cc1ccccc1", "score": -1.3064223527908325, "best_so_far": -0.0064347474835813046}
+{"call": 25399, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCc2cc(F)ccc2C1", "score": -0.5863300561904907, "best_so_far": -0.0064347474835813046}
+{"call": 25400, "smiles": "Cc1c(C(=O)N2CCc3cc(F)ccc3C2)nnn1-c1ccc(F)cc1", "score": -0.15294110774993896, "best_so_far": -0.0064347474835813046}
+{"call": 25401, "smiles": "O=C(c1ccc(-c2ccc(O)cc2)nc1)N1CCc2cc(F)ccc2C1", "score": -0.5651775598526001, "best_so_far": -0.0064347474835813046}
+{"call": 25402, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1C(=O)N1CCc2cc(Cl)ccc2C1", "score": -0.16959303617477417, "best_so_far": -0.0064347474835813046}
+{"call": 25403, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.09419846534729, "best_so_far": -0.0064347474835813046}
+{"call": 25404, "smiles": "O=C(c1ccc(I)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.0474830865859985, "best_so_far": -0.0064347474835813046}
+{"call": 25405, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.2468857765197754, "best_so_far": -0.0064347474835813046}
+{"call": 25406, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4948008060455322, "best_so_far": -0.0064347474835813046}
+{"call": 25407, "smiles": "Cc1ccc(-n2cc(C(=O)N3CCc4cc(F)ccc4C3)c(C)n2)cc1", "score": -0.3029453158378601, "best_so_far": -0.0064347474835813046}
+{"call": 25408, "smiles": "Cc1ccc2c(c1)CCN(C(=O)c1cc(-c3ccc(F)cc3)nn1C)C2", "score": -0.3133094906806946, "best_so_far": -0.0064347474835813046}
+{"call": 25409, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nn1)N1CCc2cc(Cl)ccc2C1", "score": -0.2834036946296692, "best_so_far": -0.0064347474835813046}
+{"call": 25410, "smiles": "Cc1ccc(N2CCC(C(=O)N3CCc4cc(O)ccc4C3)CC2)cc1", "score": -0.6651559472084045, "best_so_far": -0.0064347474835813046}
+{"call": 25411, "smiles": "Cn1ccc(NC(=O)[C@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -1.0818578004837036, "best_so_far": -0.0064347474835813046}
+{"call": 25412, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(N)cc2)CC1", "score": -1.046762228012085, "best_so_far": -0.0064347474835813046}
+{"call": 25413, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Br)cc2)no1", "score": -1.238914966583252, "best_so_far": -0.0064347474835813046}
+{"call": 25414, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)nc1", "score": -1.2568135261535645, "best_so_far": -0.0064347474835813046}
+{"call": 25415, "smiles": "Cc1ncncc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.7717939019203186, "best_so_far": -0.0064347474835813046}
+{"call": 25416, "smiles": "Cc1cc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(C)cn1", "score": -0.953932523727417, "best_so_far": -0.0064347474835813046}
+{"call": 25417, "smiles": "Cc1cc(N)ccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -0.999276876449585, "best_so_far": -0.0064347474835813046}
+{"call": 25418, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(F)n1", "score": -0.871806800365448, "best_so_far": -0.0064347474835813046}
+{"call": 25419, "smiles": "Cn1cc(NC(=O)c2cn[nH]c2-c2ccc(Br)cc2)cn1", "score": -0.9995719790458679, "best_so_far": -0.0064347474835813046}
+{"call": 25420, "smiles": "O=C(N[C@H]1CCC[C@@H]1c1ccccc1)c1ccc2[nH]ccc2c1", "score": -1.1003445386886597, "best_so_far": -0.0064347474835813046}
+{"call": 25421, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9677916765213013, "best_so_far": -0.0064347474835813046}
+{"call": 25422, "smiles": "Cn1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)cn1", "score": -1.2073307037353516, "best_so_far": -0.0064347474835813046}
+{"call": 25423, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1341220140457153, "best_so_far": -0.0064347474835813046}
+{"call": 25424, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1", "score": -0.5880872011184692, "best_so_far": -0.0064347474835813046}
+{"call": 25425, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5138929486274719, "best_so_far": -0.0064347474835813046}
+{"call": 25426, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c4cccnc34)CC2)cc1", "score": -0.48738977313041687, "best_so_far": -0.0064347474835813046}
+{"call": 25427, "smiles": "Nc1cc(F)ccc1NC(=O)c1cccc(N2CCOCC2)c1", "score": -1.0593982934951782, "best_so_far": -0.0064347474835813046}
+{"call": 25428, "smiles": "Cc1cc(Br)ccc1NC(=O)c1cccc(N2CCOCC2)c1", "score": -1.128852128982544, "best_so_far": -0.0064347474835813046}
+{"call": 25429, "smiles": "O=C(Nc1ccc(F)cc1F)c1cccc(N2CCOCC2)c1", "score": -1.116612434387207, "best_so_far": -0.0064347474835813046}
+{"call": 25430, "smiles": "Cc1cc(Br)ccc1NC(=O)c1cccc(N2CCOCC2)c1", "score": -1.0139822959899902, "best_so_far": -0.0064347474835813046}
+{"call": 25431, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1C(=O)N1CCc2cc(F)ccc2C1", "score": -0.22711944580078125, "best_so_far": -0.0064347474835813046}
+{"call": 25432, "smiles": "O=C(c1cccnc1-c1ccc(F)cc1)N1CCc2cc(F)ccc2C1", "score": -0.44230806827545166, "best_so_far": -0.0064347474835813046}
+{"call": 25433, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nc1)N1CCc2cc(F)ccc2C1", "score": -0.48749080300331116, "best_so_far": -0.0064347474835813046}
+{"call": 25434, "smiles": "Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCc2cc(O)ccc2C1", "score": -0.3478414714336395, "best_so_far": -0.0064347474835813046}
+{"call": 25435, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2cc(F)ccc2C1", "score": -0.4845725893974304, "best_so_far": -0.0064347474835813046}
+{"call": 25436, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCc4cc(C)ccc4C3)cn2)cc1", "score": -0.7118206024169922, "best_so_far": -0.0064347474835813046}
+{"call": 25437, "smiles": "Cc1ccc2c(c1)CCN(C(=O)c1cc(-c3ccc(Cl)cc3)nn1C)C2", "score": -0.30715644359588623, "best_so_far": -0.0064347474835813046}
+{"call": 25438, "smiles": "Cc1ccc2c(c1)CCN(C(=O)c1ccc(-c3ccc(F)cc3)nc1)C2", "score": -0.555290162563324, "best_so_far": -0.0064347474835813046}
+{"call": 25439, "smiles": "O=C(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCc2cc(O)ccc2C1", "score": -0.6271004676818848, "best_so_far": -0.0064347474835813046}
+{"call": 25440, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2cc(Cl)ccc2C1", "score": -0.4266526699066162, "best_so_far": -0.0064347474835813046}
+{"call": 25441, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2cc(F)ccc2C1", "score": -0.4852551221847534, "best_so_far": -0.0064347474835813046}
+{"call": 25442, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2cc(F)ccc2C1", "score": -0.47428998351097107, "best_so_far": -0.0064347474835813046}
+{"call": 25443, "smiles": "Cc1ccc(-n2cc(C(=O)N3CCc4cc(F)ccc4C3)c(C)n2)cc1", "score": -0.30977514386177063, "best_so_far": -0.0064347474835813046}
+{"call": 25444, "smiles": "Cc1ccc(-n2cc(C(=O)N3CCc4cc(C)ccc4C3)c(C)n2)cc1", "score": -0.3812311291694641, "best_so_far": -0.0064347474835813046}
+{"call": 25445, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCc4cc(F)ccc4C3)nn2)cc1", "score": -0.51817786693573, "best_so_far": -0.0064347474835813046}
+{"call": 25446, "smiles": "Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCc2cc(F)ccc2C1", "score": -0.23057511448860168, "best_so_far": -0.0064347474835813046}
+{"call": 25447, "smiles": "Cc1ccc2c(c1)CCN(C(=O)c1cn(-c3ccc(F)cc3)nc1C)C2", "score": -0.40184345841407776, "best_so_far": -0.0064347474835813046}
+{"call": 25448, "smiles": "Cc1c(C(=O)N2CCc3cc(N)ccc3C2)cnn1-c1ccc(F)cc1", "score": -0.2639535963535309, "best_so_far": -0.0064347474835813046}
+{"call": 25449, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nn1)N1CCc2cc(F)ccc2C1", "score": -0.3581113815307617, "best_so_far": -0.0064347474835813046}
+{"call": 25450, "smiles": "Cc1c(C(=O)N2CCc3cc(F)ccc3C2)cnn1-c1ccc(F)cc1", "score": -0.2362186163663864, "best_so_far": -0.0064347474835813046}
+{"call": 25451, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3694552183151245, "best_so_far": -0.0064347474835813046}
+{"call": 25452, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(N)cc4)CC3)cc2c1", "score": -0.6720559597015381, "best_so_far": -0.0064347474835813046}
+{"call": 25453, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6120273470878601, "best_so_far": -0.0064347474835813046}
+{"call": 25454, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5595433712005615, "best_so_far": -0.0064347474835813046}
+{"call": 25455, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5855669975280762, "best_so_far": -0.0064347474835813046}
+{"call": 25456, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45961400866508484, "best_so_far": -0.0064347474835813046}
+{"call": 25457, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5366649031639099, "best_so_far": -0.0064347474835813046}
+{"call": 25458, "smiles": "O=C(c1cccc2ccc(O)cc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6575847864151001, "best_so_far": -0.0064347474835813046}
+{"call": 25459, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.511845588684082, "best_so_far": -0.0064347474835813046}
+{"call": 25460, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3913973569869995, "best_so_far": -0.0064347474835813046}
+{"call": 25461, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4632139205932617, "best_so_far": -0.0064347474835813046}
+{"call": 25462, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3141613006591797, "best_so_far": -0.0064347474835813046}
+{"call": 25463, "smiles": "C[C@H]1CCCCN1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(Br)cc1", "score": -0.8120375871658325, "best_so_far": -0.0064347474835813046}
+{"call": 25464, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(Br)cc2)cc1", "score": -1.4987547397613525, "best_so_far": -0.0064347474835813046}
+{"call": 25465, "smiles": "C[C@H]1CN(Cc2ccc(I)cc2)CC[NH+]1Cc1ccccc1", "score": -1.3861697912216187, "best_so_far": -0.0064347474835813046}
+{"call": 25466, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)C1=O", "score": -0.878882884979248, "best_so_far": -0.0064347474835813046}
+{"call": 25467, "smiles": "COc1ccc([C@@H](C)C(=O)Nc2ccc(C)c(F)c2)cc1", "score": -1.116961121559143, "best_so_far": -0.0064347474835813046}
+{"call": 25468, "smiles": "O=C(Cc1ccc(O)cc1)NC[C@@H]1C[C@H]2CCCC[C@@H]2O1", "score": -1.5239670276641846, "best_so_far": -0.0064347474835813046}
+{"call": 25469, "smiles": "O=C(NCc1nc2ccccc2o1)c1ccc(F)c(F)c1", "score": -0.9739301204681396, "best_so_far": -0.0064347474835813046}
+{"call": 25470, "smiles": "Cc1cc(NC(=O)C(=O)NC2CCOCC2)ccc1Br", "score": -1.2921769618988037, "best_so_far": -0.0064347474835813046}
+{"call": 25471, "smiles": "Cc1ccc(-c2ccc(NC(=O)c3ccccc3)c(N)c2)cc1", "score": -1.112298607826233, "best_so_far": -0.0064347474835813046}
+{"call": 25472, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -0.9492683410644531, "best_so_far": -0.0064347474835813046}
+{"call": 25473, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2649723291397095, "best_so_far": -0.0064347474835813046}
+{"call": 25474, "smiles": "Cc1cc(C(=O)NCc2cc3ccccc3s2)ccc1N", "score": -0.9756969809532166, "best_so_far": -0.0064347474835813046}
+{"call": 25475, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.275278925895691, "best_so_far": -0.0064347474835813046}
+{"call": 25476, "smiles": "O=C(c1ccccc1)[C@H]1CCCN1C(=O)c1ccc(O)cc1", "score": -1.2520891427993774, "best_so_far": -0.0064347474835813046}
+{"call": 25477, "smiles": "Cc1ccc(CC(=O)N[C@H]2CCO[C@@H]2c2ccccc2)s1", "score": -1.472683072090149, "best_so_far": -0.0064347474835813046}
+{"call": 25478, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.6734659671783447, "best_so_far": -0.0064347474835813046}
+{"call": 25479, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.0015742778778076, "best_so_far": -0.0064347474835813046}
+{"call": 25480, "smiles": "COc1ccc(CNC(=O)c2ncccc2C)c(F)c1", "score": -1.1426770687103271, "best_so_far": -0.0064347474835813046}
+{"call": 25481, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.0051296949386597, "best_so_far": -0.0064347474835813046}
+{"call": 25482, "smiles": "Cc1ccc(NC(=O)C[NH+]2CCCC[C@@]3(CCC[NH+](C)C3)C2)cc1", "score": -1.4433850049972534, "best_so_far": -0.0064347474835813046}
+{"call": 25483, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)NCC2CCCCC2)C1", "score": -1.6359987258911133, "best_so_far": -0.0064347474835813046}
+{"call": 25484, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3122632503509521, "best_so_far": -0.0064347474835813046}
+{"call": 25485, "smiles": "C[NH+]1CCC[C@@H](C(=O)NCc2cc3ccc(Cl)cc3o2)C1", "score": -1.0198231935501099, "best_so_far": -0.0064347474835813046}
+{"call": 25486, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9980387687683105, "best_so_far": -0.0064347474835813046}
+{"call": 25487, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "score": -1.176419734954834, "best_so_far": -0.0064347474835813046}
+{"call": 25488, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C[C@H]2C)cn1", "score": -1.0057491064071655, "best_so_far": -0.0064347474835813046}
+{"call": 25489, "smiles": "CN1CCN(c2ccc(COc3ccc(F)cc3)cc2)CC1", "score": -1.3327012062072754, "best_so_far": -0.0064347474835813046}
+{"call": 25490, "smiles": "COc1ccc(CCNC(=O)c2ccncc2N)cc1", "score": -1.569409966468811, "best_so_far": -0.0064347474835813046}
+{"call": 25491, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@@H]1CCC[NH+](C2CCOCC2)C1", "score": -0.9174200892448425, "best_so_far": -0.0064347474835813046}
+{"call": 25492, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2395819425582886, "best_so_far": -0.0064347474835813046}
+{"call": 25493, "smiles": "O=C(NCc1cccc(Cl)c1)N1CCC[C@]2(CC[NH2+]C2)C1", "score": -1.4038375616073608, "best_so_far": -0.0064347474835813046}
+{"call": 25494, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)o1", "score": -0.9588702917098999, "best_so_far": -0.0064347474835813046}
+{"call": 25495, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -1.0289583206176758, "best_so_far": -0.0064347474835813046}
+{"call": 25496, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1752959489822388, "best_so_far": -0.0064347474835813046}
+{"call": 25497, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9898382425308228, "best_so_far": -0.0064347474835813046}
+{"call": 25498, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.092871069908142, "best_so_far": -0.0064347474835813046}
+{"call": 25499, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(C)c1", "score": -1.2080676555633545, "best_so_far": -0.0064347474835813046}
+{"call": 25500, "smiles": "O=C1c2cc(Br)cnc2N2CCN1CC2", "score": -0.6932320594787598, "best_so_far": -0.0064347474835813046}
+{"call": 25501, "smiles": "O=C(Nc1ccc(F)cc1F)[C@H]1CCC[C@@H](c2ccccc2)C1", "score": -0.9494007229804993, "best_so_far": -0.0064347474835813046}
+{"call": 25502, "smiles": "Nc1ccc(O)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1457165479660034, "best_so_far": -0.0064347474835813046}
+{"call": 25503, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8050263524055481, "best_so_far": -0.0064347474835813046}
+{"call": 25504, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC([NH+]2CCOCC2)CC1", "score": -0.9034445881843567, "best_so_far": -0.0064347474835813046}
+{"call": 25505, "smiles": "Cn1cnnc1-c1ccc(NC(=O)CCC2CCOCC2)cc1", "score": -1.275933027267456, "best_so_far": -0.0064347474835813046}
+{"call": 25506, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.0389443635940552, "best_so_far": -0.0064347474835813046}
+{"call": 25507, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -1.0719984769821167, "best_so_far": -0.0064347474835813046}
+{"call": 25508, "smiles": "Nc1cnccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9523106217384338, "best_so_far": -0.0064347474835813046}
+{"call": 25509, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3O)CC2)cc1", "score": -1.2002297639846802, "best_so_far": -0.0064347474835813046}
+{"call": 25510, "smiles": "O=CC(O)=NC1CCN(Cc2ccccc2)CC1", "score": -1.652130365371704, "best_so_far": -0.0064347474835813046}
+{"call": 25511, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1689960956573486, "best_so_far": -0.0064347474835813046}
+{"call": 25512, "smiles": "CC(C)C(NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -0.8982425332069397, "best_so_far": -0.0064347474835813046}
+{"call": 25513, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.3754054307937622, "best_so_far": -0.0064347474835813046}
+{"call": 25514, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1cccc(Cl)c1", "score": -1.2257812023162842, "best_so_far": -0.0064347474835813046}
+{"call": 25515, "smiles": "Cc1ccc(C(=O)NCc2ccc3[nH]c(C)cc3c2)cc1", "score": -1.307779312133789, "best_so_far": -0.0064347474835813046}
+{"call": 25516, "smiles": "Cc1ccc(NC(=O)N[C@H]2C[C@@H]2C2CCOCC2)cc1Cl", "score": -1.0829211473464966, "best_so_far": -0.0064347474835813046}
+{"call": 25517, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cn1", "score": -1.2705235481262207, "best_so_far": -0.0064347474835813046}
+{"call": 25518, "smiles": "Cc1ccc(C(=O)NCc2noc3c2CCCC3)cc1Br", "score": -0.7342717051506042, "best_so_far": -0.0064347474835813046}
+{"call": 25519, "smiles": "O=C(NCc1ccc(Cl)cn1)N1CCC2(CCCCC2)C1", "score": -1.258069634437561, "best_so_far": -0.0064347474835813046}
+{"call": 25520, "smiles": "O=C(NC1CCSCC1)[C@H]1CCC(=O)N1c1ccccc1F", "score": -1.0307865142822266, "best_so_far": -0.0064347474835813046}
+{"call": 25521, "smiles": "Cc1ccc(C(=O)NCc2nnc3n2CCCC3)cc1C", "score": -0.7391483783721924, "best_so_far": -0.0064347474835813046}
+{"call": 25522, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NCC[NH+]1CCC2(CCCCC2)CC1", "score": -1.4351574182510376, "best_so_far": -0.0064347474835813046}
+{"call": 25523, "smiles": "O=C(Nc1cc(F)ccc1Cl)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9044491648674011, "best_so_far": -0.0064347474835813046}
+{"call": 25524, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1ccc(Cl)cc1", "score": -0.9852882623672485, "best_so_far": -0.0064347474835813046}
+{"call": 25525, "smiles": "Cc1ccc(N)cc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1135207414627075, "best_so_far": -0.0064347474835813046}
+{"call": 25526, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)s1", "score": -0.9666693806648254, "best_so_far": -0.0064347474835813046}
+{"call": 25527, "smiles": "O=C(N1CCC(c2nccs2)CC1)C1(c2ccccc2)CCC1", "score": -1.1023324728012085, "best_so_far": -0.0064347474835813046}
+{"call": 25528, "smiles": "CC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)cs2)CC1", "score": -0.9887186884880066, "best_so_far": -0.0064347474835813046}
+{"call": 25529, "smiles": "Cc1csc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n1", "score": -1.025321125984192, "best_so_far": -0.0064347474835813046}
+{"call": 25530, "smiles": "Cc1cnc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.0219842195510864, "best_so_far": -0.0064347474835813046}
+{"call": 25531, "smiles": "O=C(NCc1ccc(Br)nc1)c1ccc2c(c1)OCCO2", "score": -1.1075594425201416, "best_so_far": -0.0064347474835813046}
+{"call": 25532, "smiles": "Cc1cc(C(=O)NCc2cccc3ncsc23)ccc1N", "score": -0.8412088751792908, "best_so_far": -0.0064347474835813046}
+{"call": 25533, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)nn1", "score": -1.2628546953201294, "best_so_far": -0.0064347474835813046}
+{"call": 25534, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Br)cc1", "score": -1.21455979347229, "best_so_far": -0.0064347474835813046}
+{"call": 25535, "smiles": "O=C(NCc1noc2c1CCCC2)c1ccc(O)c(F)c1", "score": -0.8936103582382202, "best_so_far": -0.0064347474835813046}
+{"call": 25536, "smiles": "Cc1cc(C(=O)NCc2nnc3n2CCCC3)ccc1F", "score": -0.692062258720398, "best_so_far": -0.0064347474835813046}
+{"call": 25537, "smiles": "Cc1cc(C(=O)NCc2nnc3n2CCCC3)ccc1F", "score": -0.6830449104309082, "best_so_far": -0.0064347474835813046}
+{"call": 25538, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)c1n[nH]c2c1CCCC2", "score": -0.5905397534370422, "best_so_far": -0.0064347474835813046}
+{"call": 25539, "smiles": "O=C(Nc1cccc(F)c1)N1CCC[NH+](C2CCCCC2)CC1", "score": -1.2135099172592163, "best_so_far": -0.0064347474835813046}
+{"call": 25540, "smiles": "Nc1ccc(C(=O)Nc2ccc(C3CCCCC3)cc2)c(F)c1", "score": -0.9692438244819641, "best_so_far": -0.0064347474835813046}
+{"call": 25541, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.7252031564712524, "best_so_far": -0.0064347474835813046}
+{"call": 25542, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.9407111406326294, "best_so_far": -0.0064347474835813046}
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+{"call": 25666, "smiles": "CNC(=O)N1CCCCC1", "score": -1.9405649900436401, "best_so_far": -0.0064347474835813046}
+{"call": 25667, "smiles": "Fc1ccccc1", "score": -2.098661422729492, "best_so_far": -0.0064347474835813046}
+{"call": 25668, "smiles": "Fc1ccccc1", "score": -2.098660945892334, "best_so_far": -0.0064347474835813046}
+{"call": 25669, "smiles": "Cc1ccc(F)cc1", "score": -2.0525317192077637, "best_so_far": -0.0064347474835813046}
+{"call": 25670, "smiles": "Fc1ccccc1", "score": -2.098661184310913, "best_so_far": -0.0064347474835813046}
+{"call": 25671, "smiles": "c1nn[n-]n1", "score": -2.2379844188690186, "best_so_far": -0.0064347474835813046}
+{"call": 25672, "smiles": "c1ccc(-c2nn[n-]n2)cc1", "score": -1.8649022579193115, "best_so_far": -0.0064347474835813046}
+{"call": 25673, "smiles": "c1nn[n-]n1", "score": -2.237985372543335, "best_so_far": -0.0064347474835813046}
+{"call": 25674, "smiles": "c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCCCC1", "score": -1.6137686967849731, "best_so_far": -0.0064347474835813046}
+{"call": 25675, "smiles": "O=CNc1ccc(C(=O)N2CCCCC2)cc1", "score": -1.6741746664047241, "best_so_far": -0.0064347474835813046}
+{"call": 25676, "smiles": "NC(=O)c1ccc(C(=O)N2CCCCC2)cc1", "score": -1.6166831254959106, "best_so_far": -0.0064347474835813046}
+{"call": 25677, "smiles": "NC(=O)c1ccc(C(=O)N2CCCCC2)cc1", "score": -1.6164898872375488, "best_so_far": -0.0064347474835813046}
+{"call": 25678, "smiles": "O=CN1CCCCC1", "score": -2.070852279663086, "best_so_far": -0.0064347474835813046}
+{"call": 25679, "smiles": "NC(=O)N1CC[NH2+]CC1", "score": -1.955410122871399, "best_so_far": -0.0064347474835813046}
+{"call": 25680, "smiles": "NC(=O)N1CC[NH+](CCc2ccccc2)CC1", "score": -1.6753791570663452, "best_so_far": -0.0064347474835813046}
+{"call": 25681, "smiles": "C[NH+]1CCN(C(=O)NC2=CC=C2)CC1", "score": -1.7711780071258545, "best_so_far": -0.0064347474835813046}
+{"call": 25682, "smiles": "NC(=O)N1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.6095643043518066, "best_so_far": -0.0064347474835813046}
+{"call": 25683, "smiles": "N#Cc1ccccc1", "score": -2.0674872398376465, "best_so_far": -0.0064347474835813046}
+{"call": 25684, "smiles": "Cc1ccccc1", "score": -2.1263458728790283, "best_so_far": -0.0064347474835813046}
+{"call": 25685, "smiles": "Cc1ccccc1", "score": -2.12634539604187, "best_so_far": -0.0064347474835813046}
+{"call": 25686, "smiles": "N#Cc1ccccc1", "score": -2.0779693126678467, "best_so_far": -0.0064347474835813046}
+{"call": 25687, "smiles": "C[NH+]1CCN(C(N)=O)CC1", "score": -1.8870887756347656, "best_so_far": -0.0064347474835813046}
+{"call": 25688, "smiles": "CNC(=O)N1CCCCC1", "score": -1.9442728757858276, "best_so_far": -0.0064347474835813046}
+{"call": 25689, "smiles": "C[NH+]1CCN(C(N)=O)CC1", "score": -1.8853312730789185, "best_so_far": -0.0064347474835813046}
+{"call": 25690, "smiles": "CNC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.467090129852295, "best_so_far": -0.0064347474835813046}
+{"call": 25691, "smiles": "NC(=O)N1CCNCC1", "score": -1.950588345527649, "best_so_far": -0.0064347474835813046}
+{"call": 25692, "smiles": "NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.710334300994873, "best_so_far": -0.0064347474835813046}
+{"call": 25693, "smiles": "NC(=O)N1CCNCC1", "score": -1.9390013217926025, "best_so_far": -0.0064347474835813046}
+{"call": 25694, "smiles": "NC(=O)N1CCNCC1", "score": -1.9505895376205444, "best_so_far": -0.0064347474835813046}
+{"call": 25695, "smiles": "NC(=O)N1CCCC1", "score": -2.0166690349578857, "best_so_far": -0.0064347474835813046}
+{"call": 25696, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": -0.0064347474835813046}
+{"call": 25697, "smiles": "NC=O", "score": -2.3224170207977295, "best_so_far": -0.0064347474835813046}
+{"call": 25698, "smiles": "C[NH+]1CCN(C(N)=O)CC1", "score": -1.8870548009872437, "best_so_far": -0.0064347474835813046}
+{"call": 25699, "smiles": "O=C1NC[C@@H]2CCCN1C2", "score": -1.8638581037521362, "best_so_far": -0.0064347474835813046}
+{"call": 25700, "smiles": "CNC(=O)N1CCCC1", "score": -1.9829299449920654, "best_so_far": -0.0064347474835813046}
+{"call": 25701, "smiles": "CNC(=O)N1CCCCC1", "score": -1.9395360946655273, "best_so_far": -0.0064347474835813046}
+{"call": 25702, "smiles": "CNC(=O)N1CCCCC1", "score": -1.929532527923584, "best_so_far": -0.0064347474835813046}
+{"call": 25703, "smiles": "Cc1ccc(NC(=O)N2CCCN(c3ccccc3)CC2)cc1", "score": -1.379290223121643, "best_so_far": -0.0064347474835813046}
+{"call": 25704, "smiles": "CCCCC(=O)N1CCC[C@H](NC(=O)c2ccc(C)cc2)C1", "score": -1.350238561630249, "best_so_far": -0.0064347474835813046}
+{"call": 25705, "smiles": "c1ccc(C[NH+]2CCCCC2)cc1", "score": -1.8839466571807861, "best_so_far": -0.0064347474835813046}
+{"call": 25706, "smiles": "C1CCC([C@H]2CCC[C@H]2C[NH2+]C[C@@H]2CCOC2)CC1", "score": -1.6058416366577148, "best_so_far": -0.0064347474835813046}
+{"call": 25707, "smiles": "CC(C)[NH+]1CCC(NC(=O)[C@@H](C)c2ccc(F)cc2)CC1", "score": -1.1263494491577148, "best_so_far": -0.0064347474835813046}
+{"call": 25708, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.087900161743164, "best_so_far": -0.0064347474835813046}
+{"call": 25709, "smiles": "COC(C)C(=O)Nc1ccc(N2CCN(C)CC2C)cc1", "score": -1.2282921075820923, "best_so_far": -0.0064347474835813046}
+{"call": 25710, "smiles": "Cc1ccccc1C(=O)Nc1cnn(-c2cccc(F)c2)c1C", "score": -0.802281379699707, "best_so_far": -0.0064347474835813046}
+{"call": 25711, "smiles": "Fc1cc(Br)cc(C[NH2+][C@H]2CCCC[C@@H]2c2ccccc2)c1", "score": -1.016619324684143, "best_so_far": -0.0064347474835813046}
+{"call": 25712, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.0951279401779175, "best_so_far": -0.0064347474835813046}
+{"call": 25713, "smiles": "C[NH+]1CCC[C@H](C(=O)NC2(c3ccc(Br)cc3)CCC2)C1", "score": -1.1615864038467407, "best_so_far": -0.0064347474835813046}
+{"call": 25714, "smiles": "C[C@@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0906230211257935, "best_so_far": -0.0064347474835813046}
+{"call": 25715, "smiles": "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.251410722732544, "best_so_far": -0.0064347474835813046}
+{"call": 25716, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1917275190353394, "best_so_far": -0.0064347474835813046}
+{"call": 25717, "smiles": "C[NH+]1CCC[C@@H](NC(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1", "score": -0.9364555478096008, "best_so_far": -0.0064347474835813046}
+{"call": 25718, "smiles": "C[C@@H]1CN(C(=O)c2cccc(F)c2)[C@H](c2ccc(F)cc2)[C@H](C)O1", "score": -0.7858624458312988, "best_so_far": -0.0064347474835813046}
+{"call": 25719, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2803524732589722, "best_so_far": -0.0064347474835813046}
+{"call": 25720, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)s1", "score": -1.0954384803771973, "best_so_far": -0.0064347474835813046}
+{"call": 25721, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0919346809387207, "best_so_far": -0.0064347474835813046}
+{"call": 25722, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0279303789138794, "best_so_far": -0.0064347474835813046}
+{"call": 25723, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.3326163291931152, "best_so_far": -0.0064347474835813046}
+{"call": 25724, "smiles": "O=C(NCc1ccc(F)c(F)c1)[C@H]1C[C@@H]1C1CCOCC1", "score": -1.0487890243530273, "best_so_far": -0.0064347474835813046}
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+{"call": 25727, "smiles": "CN1CCCN(c2ccc(NC(=O)C3CCOCC3)cc2)CC1", "score": -1.412923812866211, "best_so_far": -0.0064347474835813046}
+{"call": 25728, "smiles": "C[C@H]1CCCCCN1C(=O)N[C@H]1CCO[C@@H]1c1cccc(Cl)c1", "score": -1.0050451755523682, "best_so_far": -0.0064347474835813046}
+{"call": 25729, "smiles": "O=C(O)c1cccc(COCc2ccccc2)c1", "score": -1.6909393072128296, "best_so_far": -0.0064347474835813046}
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+{"call": 25733, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9603230953216553, "best_so_far": -0.0064347474835813046}
+{"call": 25734, "smiles": "O=C(NC1CCN(c2cccc(O)c2)CC1)c1ccccc1F", "score": -1.069654107093811, "best_so_far": -0.0064347474835813046}
+{"call": 25735, "smiles": "Cc1c(N=C(O)c2cccs2)cccc1NC(=O)c1ccc(Br)cc1", "score": -0.7194341421127319, "best_so_far": -0.0064347474835813046}
+{"call": 25736, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8816022276878357, "best_so_far": -0.0064347474835813046}
+{"call": 25737, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5309586524963379, "best_so_far": -0.0064347474835813046}
+{"call": 25738, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6010022163391113, "best_so_far": -0.0064347474835813046}
+{"call": 25739, "smiles": "O=C(Nc1ccc(F)nc1)C(=O)Nc1cccc(I)c1", "score": -1.1486302614212036, "best_so_far": -0.0064347474835813046}
+{"call": 25740, "smiles": "Cc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1", "score": -1.377486228942871, "best_so_far": -0.0064347474835813046}
+{"call": 25741, "smiles": "O=C(NC[C@@H](O)Cc1cccc(Br)c1)c1cccc(F)c1", "score": -1.274877905845642, "best_so_far": -0.0064347474835813046}
+{"call": 25742, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)NCc2cccc(F)c2)C1", "score": -1.3388772010803223, "best_so_far": -0.0064347474835813046}
+{"call": 25743, "smiles": "Clc1ncc(NCc2ccc(Br)cc2)c(-c2ccccc2)n1", "score": -0.8753719329833984, "best_so_far": -0.0064347474835813046}
+{"call": 25744, "smiles": "O=C(CC[NH+]1CCOCC1)Nc1ccc(N2CCCCC2)cc1", "score": -1.5143823623657227, "best_so_far": -0.0064347474835813046}
+{"call": 25745, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)c1ccc(-c2ncon2)cc1", "score": -0.9873981475830078, "best_so_far": -0.0064347474835813046}
+{"call": 25746, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.0050127506256104, "best_so_far": -0.0064347474835813046}
+{"call": 25747, "smiles": "Cc1ccccc1NC(=O)C[NH+]1CCC[C@@H](c2ccccc2)C1", "score": -1.5051348209381104, "best_so_far": -0.0064347474835813046}
+{"call": 25748, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.121366024017334, "best_so_far": -0.0064347474835813046}
+{"call": 25749, "smiles": "O=C(c1ccc(F)cc1I)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9062109589576721, "best_so_far": -0.0064347474835813046}
+{"call": 25750, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.9565620422363281, "best_so_far": -0.0064347474835813046}
+{"call": 25751, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1", "score": -1.2627731561660767, "best_so_far": -0.0064347474835813046}
+{"call": 25752, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3cccc(F)c3)CC2)CC1", "score": -1.1064341068267822, "best_so_far": -0.0064347474835813046}
+{"call": 25753, "smiles": "O=C(NC1CC(c2cccc(Cl)c2)C1)c1ccc(Br)cc1", "score": -0.9458540678024292, "best_so_far": -0.0064347474835813046}
+{"call": 25754, "smiles": "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1cccc(F)c1", "score": -0.3466028571128845, "best_so_far": -0.0064347474835813046}
+{"call": 25755, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0712066888809204, "best_so_far": -0.0064347474835813046}
+{"call": 25756, "smiles": "O=C([C@@H]1CCCC[C@@H]1O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.0271456241607666, "best_so_far": -0.0064347474835813046}
+{"call": 25757, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1[O-]", "score": -1.1089818477630615, "best_so_far": -0.0064347474835813046}
+{"call": 25758, "smiles": "Cc1occc1C(=O)N[C@H]1CCN(c2ccc(F)cc2)C1", "score": -1.1799098253250122, "best_so_far": -0.0064347474835813046}
+{"call": 25759, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.360863208770752, "best_so_far": -0.0064347474835813046}
+{"call": 25760, "smiles": "Cc1ccc(CNc2cc(-c3ccc(F)cc3)ncn2)cc1", "score": -1.0502461194992065, "best_so_far": -0.0064347474835813046}
+{"call": 25761, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.3096100091934204, "best_so_far": -0.0064347474835813046}
+{"call": 25762, "smiles": "Cc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1C", "score": -1.319239854812622, "best_so_far": -0.0064347474835813046}
+{"call": 25763, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)cc1", "score": -1.0879207849502563, "best_so_far": -0.0064347474835813046}
+{"call": 25764, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8975728750228882, "best_so_far": -0.0064347474835813046}
+{"call": 25765, "smiles": "CC1(C)CC[C@@H]1C(=O)N[C@H]1CCO[C@@H]1c1ccc(Cl)cc1", "score": -1.0661207437515259, "best_so_far": -0.0064347474835813046}
+{"call": 25766, "smiles": "Cc1ccc(CC(=O)NCC[C@H]2CCN(C)C2=O)cc1", "score": -1.3858784437179565, "best_so_far": -0.0064347474835813046}
+{"call": 25767, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)[C@@H](C)C2)ccc1F", "score": -0.5577355027198792, "best_so_far": -0.0064347474835813046}
+{"call": 25768, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1cccc(F)c1", "score": -0.5912964344024658, "best_so_far": -0.0064347474835813046}
+{"call": 25769, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1cccc(Cl)c1", "score": -0.42564085125923157, "best_so_far": -0.0064347474835813046}
+{"call": 25770, "smiles": "Cc1ccc(C(=O)N2CC[C@H](c3cccc(F)c3)[C@H](C)C2)cc1F", "score": -0.5157995223999023, "best_so_far": -0.0064347474835813046}
+{"call": 25771, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)[C@@H](c2ccc(F)cc2)CO1", "score": -0.6549232006072998, "best_so_far": -0.0064347474835813046}
+{"call": 25772, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "score": -0.48837822675704956, "best_so_far": -0.0064347474835813046}
+{"call": 25773, "smiles": "C[C@H]1CN(c2ccc(F)cc2)C(=O)N1C(=O)c1ccc(Cl)cc1", "score": -0.7879666090011597, "best_so_far": -0.0064347474835813046}
+{"call": 25774, "smiles": "C[C@@H]1CN(C(=O)c2ccc(O)cc2)C[C@@H](c2ccc(F)cc2)[NH+]1C", "score": -0.828249454498291, "best_so_far": -0.0064347474835813046}
+{"call": 25775, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584667980670929, "best_so_far": -0.0064347474835813046}
+{"call": 25776, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608483910560608, "best_so_far": -0.0064347474835813046}
+{"call": 25777, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c1", "score": -0.7712064385414124, "best_so_far": -0.0064347474835813046}
+{"call": 25778, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc21", "score": -0.6144892573356628, "best_so_far": -0.0064347474835813046}
+{"call": 25779, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5331107378005981, "best_so_far": -0.0064347474835813046}
+{"call": 25780, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8307245373725891, "best_so_far": -0.0064347474835813046}
+{"call": 25781, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5301059484481812, "best_so_far": -0.0064347474835813046}
+{"call": 25782, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8944131731987, "best_so_far": -0.0064347474835813046}
+{"call": 25783, "smiles": "Oc1cc(-c2ccccc2)nc(SCc2ccc(F)cc2)n1", "score": -1.0065103769302368, "best_so_far": -0.0064347474835813046}
+{"call": 25784, "smiles": "O=C1C[C@@H]([NH2+]Cc2ccc(Cl)cc2)CN1c1ccccc1", "score": -1.3271619081497192, "best_so_far": -0.0064347474835813046}
+{"call": 25785, "smiles": "Cc1nc(NCc2ccc(F)cc2)cc(-c2ccccc2)n1", "score": -0.9889785051345825, "best_so_far": -0.0064347474835813046}
+{"call": 25786, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)C2=O)cc1", "score": -1.5267987251281738, "best_so_far": -0.0064347474835813046}
+{"call": 25787, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)Cc2ccc(O)cc2)CC1", "score": -1.1894601583480835, "best_so_far": -0.0064347474835813046}
+{"call": 25788, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1Br)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5019896030426025, "best_so_far": -0.0064347474835813046}
+{"call": 25789, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.804331362247467, "best_so_far": -0.0064347474835813046}
+{"call": 25790, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8716089725494385, "best_so_far": -0.0064347474835813046}
+{"call": 25791, "smiles": "O=C(Nc1ccccc1Cl)N1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.9081293940544128, "best_so_far": -0.0064347474835813046}
+{"call": 25792, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.2583441734313965, "best_so_far": -0.0064347474835813046}
+{"call": 25793, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0227247476577759, "best_so_far": -0.0064347474835813046}
+{"call": 25794, "smiles": "Cc1[nH]c(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)c[nH+]1", "score": -1.0849356651306152, "best_so_far": -0.0064347474835813046}
+{"call": 25795, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0763050317764282, "best_so_far": -0.0064347474835813046}
+{"call": 25796, "smiles": "O=C(C1CC(F)(F)C1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2764414548873901, "best_so_far": -0.0064347474835813046}
+{"call": 25797, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.0149004459381104, "best_so_far": -0.0064347474835813046}
+{"call": 25798, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.304492712020874, "best_so_far": -0.0064347474835813046}
+{"call": 25799, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(O)c2)CCN1c1cccc(F)c1", "score": -0.7286479473114014, "best_so_far": -0.0064347474835813046}
+{"call": 25800, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1cccc(F)c1", "score": -0.5958787798881531, "best_so_far": -0.0064347474835813046}
+{"call": 25801, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)[C@@H](C)C2)ccc1F", "score": -0.5713431239128113, "best_so_far": -0.0064347474835813046}
+{"call": 25802, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1cccc(Cl)c1", "score": -0.4366699755191803, "best_so_far": -0.0064347474835813046}
+{"call": 25803, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46300673484802246, "best_so_far": -0.0064347474835813046}
+{"call": 25804, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4n3)CC2)cc1", "score": -0.5279623866081238, "best_so_far": -0.0064347474835813046}
+{"call": 25805, "smiles": "Nc1ccc(N2CCN(C(=O)c3cccc4ccc(F)cc34)CC2)cc1", "score": -0.5657317042350769, "best_so_far": -0.0064347474835813046}
+{"call": 25806, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.9508344531059265, "best_so_far": -0.0064347474835813046}
+{"call": 25807, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.391399621963501, "best_so_far": -0.0064347474835813046}
+{"call": 25808, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(F)c(C)c3)CC2)cc1", "score": -0.6913564801216125, "best_so_far": -0.0064347474835813046}
+{"call": 25809, "smiles": "O=C(c1ccc2ncc(Br)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3940048813819885, "best_so_far": -0.0064347474835813046}
+{"call": 25810, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46132892370224, "best_so_far": -0.0064347474835813046}
+{"call": 25811, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5323582887649536, "best_so_far": -0.0064347474835813046}
+{"call": 25812, "smiles": "O=C(c1ccc2cc(Br)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5104135274887085, "best_so_far": -0.0064347474835813046}
+{"call": 25813, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9221630692481995, "best_so_far": -0.0064347474835813046}
+{"call": 25814, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9117954969406128, "best_so_far": -0.0064347474835813046}
+{"call": 25815, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.8760892152786255, "best_so_far": -0.0064347474835813046}
+{"call": 25816, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.458042711019516, "best_so_far": -0.0064347474835813046}
+{"call": 25817, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5267233848571777, "best_so_far": -0.0064347474835813046}
+{"call": 25818, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.618799090385437, "best_so_far": -0.0064347474835813046}
+{"call": 25819, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1cccc(F)c1", "score": -0.5054945349693298, "best_so_far": -0.0064347474835813046}
+{"call": 25820, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1cccc(Cl)c1", "score": -0.37685248255729675, "best_so_far": -0.0064347474835813046}
+{"call": 25821, "smiles": "Cc1cc(C(=O)N2CC[C@H](c3cccc(F)c3)[C@H](C)C2)ccc1F", "score": -0.5193731784820557, "best_so_far": -0.0064347474835813046}
+{"call": 25822, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1cccc(F)c1", "score": -0.48362502455711365, "best_so_far": -0.0064347474835813046}
+{"call": 25823, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9065961837768555, "best_so_far": -0.0064347474835813046}
+{"call": 25824, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.7857639789581299, "best_so_far": -0.0064347474835813046}
+{"call": 25825, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6625969409942627, "best_so_far": -0.0064347474835813046}
+{"call": 25826, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45655372738838196, "best_so_far": -0.0064347474835813046}
+{"call": 25827, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6918719410896301, "best_so_far": -0.0064347474835813046}
+{"call": 25828, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273634195327759, "best_so_far": -0.0064347474835813046}
+{"call": 25829, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5957297086715698, "best_so_far": -0.0064347474835813046}
+{"call": 25830, "smiles": "O=C(c1ccc(F)c2nccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3708204925060272, "best_so_far": -0.0064347474835813046}
+{"call": 25831, "smiles": "O=C(Nc1ccccc1N1CCCC1=O)C1CCC(F)CC1", "score": -1.1169945001602173, "best_so_far": -0.0064347474835813046}
+{"call": 25832, "smiles": "O=C(Nc1cc(Br)ccc1F)c1ccc(N2CCOCC2)cc1", "score": -0.9096672534942627, "best_so_far": -0.0064347474835813046}
+{"call": 25833, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9691975712776184, "best_so_far": -0.0064347474835813046}
+{"call": 25834, "smiles": "O=C(NC[C@H]1CCC[C@H](O)C1)Nc1ccccc1", "score": -1.6819576025009155, "best_so_far": -0.0064347474835813046}
+{"call": 25835, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc1", "score": -0.9418047666549683, "best_so_far": -0.0064347474835813046}
+{"call": 25836, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1008937358856201, "best_so_far": -0.0064347474835813046}
+{"call": 25837, "smiles": "O=C(NC[C@H](O)Cc1ccccc1)c1ccc(F)c(F)c1", "score": -1.3393542766571045, "best_so_far": -0.0064347474835813046}
+{"call": 25838, "smiles": "Nc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.053934097290039, "best_so_far": -0.0064347474835813046}
+{"call": 25839, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.531216025352478, "best_so_far": -0.0064347474835813046}
+{"call": 25840, "smiles": "O=C(Nc1ccc(F)c(Cl)c1)N1CC[C@@H](c2cccs2)C1", "score": -0.9703014492988586, "best_so_far": -0.0064347474835813046}
+{"call": 25841, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.9066175818443298, "best_so_far": -0.0064347474835813046}
+{"call": 25842, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.183232069015503, "best_so_far": -0.0064347474835813046}
+{"call": 25843, "smiles": "CC(C)Cc1ccc(C(=O)Nc2ccc(Br)c(F)c2)cc1", "score": -0.8954471945762634, "best_so_far": -0.0064347474835813046}
+{"call": 25844, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1585835218429565, "best_so_far": -0.0064347474835813046}
+{"call": 25845, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)n[nH]1", "score": -1.1820069551467896, "best_so_far": -0.0064347474835813046}
+{"call": 25846, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(N)c2)CC1", "score": -1.2250357866287231, "best_so_far": -0.0064347474835813046}
+{"call": 25847, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nn1", "score": -0.8768225908279419, "best_so_far": -0.0064347474835813046}
+{"call": 25848, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1cnccc1F", "score": -0.8824954032897949, "best_so_far": -0.0064347474835813046}
+{"call": 25849, "smiles": "O=C(c1ccc(O)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.2454633712768555, "best_so_far": -0.0064347474835813046}
+{"call": 25850, "smiles": "O=C(Nc1cc(F)ccc1F)C1(c2ccccc2)CCOCC1", "score": -1.2484914064407349, "best_so_far": -0.0064347474835813046}
+{"call": 25851, "smiles": "CN(C(=O)c1ccc(Cl)cc1)C1CCN(c2ccccc2)CC1", "score": -1.0972346067428589, "best_so_far": -0.0064347474835813046}
+{"call": 25852, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0218925476074219, "best_so_far": -0.0064347474835813046}
+{"call": 25853, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.0049935579299927, "best_so_far": -0.0064347474835813046}
+{"call": 25854, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.972481906414032, "best_so_far": -0.0064347474835813046}
+{"call": 25855, "smiles": "O=C(c1ccccc1I)N1CCC(Oc2ccc(F)cc2)CC1", "score": -0.9560139775276184, "best_so_far": -0.0064347474835813046}
+{"call": 25856, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210882782936096, "best_so_far": -0.0064347474835813046}
+{"call": 25857, "smiles": "Cc1ccc(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "score": -1.48428475856781, "best_so_far": -0.0064347474835813046}
+{"call": 25858, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5079028606414795, "best_so_far": -0.0064347474835813046}
+{"call": 25859, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@H](C)O1", "score": -1.0255979299545288, "best_so_far": -0.0064347474835813046}
+{"call": 25860, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.2971231937408447, "best_so_far": -0.0064347474835813046}
+{"call": 25861, "smiles": "O=C(C[C@@H]1CCCc2ccccc21)N1CCN(C(=O)c2ccccc2)CC1", "score": -0.8240704536437988, "best_so_far": -0.0064347474835813046}
+{"call": 25862, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.1291353702545166, "best_so_far": -0.0064347474835813046}
+{"call": 25863, "smiles": "O=C(c1ccccc1)N1CCC(Oc2ccc(F)cc2Cl)CC1", "score": -1.1308784484863281, "best_so_far": -0.0064347474835813046}
+{"call": 25864, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1471413373947144, "best_so_far": -0.0064347474835813046}
+{"call": 25865, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0909311771392822, "best_so_far": -0.0064347474835813046}
+{"call": 25866, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8990249633789062, "best_so_far": -0.0064347474835813046}
+{"call": 25867, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9918450713157654, "best_so_far": -0.0064347474835813046}
+{"call": 25868, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8202981948852539, "best_so_far": -0.0064347474835813046}
+{"call": 25869, "smiles": "O=C(Cc1ccc(F)cc1)NCc1nc2ccccc2s1", "score": -1.0494647026062012, "best_so_far": -0.0064347474835813046}
+{"call": 25870, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(C)cc3)cc2)cc1", "score": -1.3795896768569946, "best_so_far": -0.0064347474835813046}
+{"call": 25871, "smiles": "O=C1C[C@H]([NH2+]Cc2ccccc2)CN1c1ccc(Br)cc1", "score": -1.31068754196167, "best_so_far": -0.0064347474835813046}
+{"call": 25872, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210275411605835, "best_so_far": -0.0064347474835813046}
+{"call": 25873, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0429801940917969, "best_so_far": -0.0064347474835813046}
+{"call": 25874, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.1076592206954956, "best_so_far": -0.0064347474835813046}
+{"call": 25875, "smiles": "CN1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "score": -1.1948293447494507, "best_so_far": -0.0064347474835813046}
+{"call": 25876, "smiles": "CC(C)CC(=O)Nc1ccc(C[NH+]2CCN(C)CC2)cc1", "score": -1.5200310945510864, "best_so_far": -0.0064347474835813046}
+{"call": 25877, "smiles": "Cc1ccc(CC(=O)NC[C@@H]2CC[NH+]3CCC[C@@H]3C2)cc1", "score": -1.3673698902130127, "best_so_far": -0.0064347474835813046}
+{"call": 25878, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4196958541870117, "best_so_far": -0.0064347474835813046}
+{"call": 25879, "smiles": "O=C(C[NH+]1CCN(c2ccccc2Cl)CC1)Nc1ccccc1", "score": -1.2768162488937378, "best_so_far": -0.0064347474835813046}
+{"call": 25880, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9180641174316406, "best_so_far": -0.0064347474835813046}
+{"call": 25881, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8289722800254822, "best_so_far": -0.0064347474835813046}
+{"call": 25882, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.1319524049758911, "best_so_far": -0.0064347474835813046}
+{"call": 25883, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.0848137140274048, "best_so_far": -0.0064347474835813046}
+{"call": 25884, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7077105045318604, "best_so_far": -0.0064347474835813046}
+{"call": 25885, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.922421932220459, "best_so_far": -0.0064347474835813046}
+{"call": 25886, "smiles": "Cc1ccnc(C(=O)NC2CC(c3cccc(Cl)c3)C2)n1", "score": -0.978145956993103, "best_so_far": -0.0064347474835813046}
+{"call": 25887, "smiles": "O=C(O)c1ccc(NC(=O)N2CCC3(CCC3)C2)cc1", "score": -1.5528186559677124, "best_so_far": -0.0064347474835813046}
+{"call": 25888, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0712460279464722, "best_so_far": -0.0064347474835813046}
+{"call": 25889, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cc1", "score": -1.5095405578613281, "best_so_far": -0.0064347474835813046}
+{"call": 25890, "smiles": "C[C@@H]1CCCC[C@@H]1[NH+]1CCC(NC(=O)c2ccc(Br)cc2)CC1", "score": -0.8181216716766357, "best_so_far": -0.0064347474835813046}
+{"call": 25891, "smiles": "Cc1ccc(CN2CCN(C(=O)c3cccnc3C)CC2)cc1", "score": -1.1348801851272583, "best_so_far": -0.0064347474835813046}
+{"call": 25892, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9498417377471924, "best_so_far": -0.0064347474835813046}
+{"call": 25893, "smiles": "Nc1ccc(Cl)cc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0902869701385498, "best_so_far": -0.0064347474835813046}
+{"call": 25894, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.0928698778152466, "best_so_far": -0.0064347474835813046}
+{"call": 25895, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)cc1", "score": -1.3049521446228027, "best_so_far": -0.0064347474835813046}
+{"call": 25896, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7077161073684692, "best_so_far": -0.0064347474835813046}
+{"call": 25897, "smiles": "Cc1cccc(NC(=O)c2ccc(N3CCCC3=O)cc2)c1", "score": -1.2387614250183105, "best_so_far": -0.0064347474835813046}
+{"call": 25898, "smiles": "Cc1ccccc1-c1ccc(C(=O)Nc2ccc(N)nn2)cc1", "score": -0.9113195538520813, "best_so_far": -0.0064347474835813046}
+{"call": 25899, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.1353800296783447, "best_so_far": -0.0064347474835813046}
+{"call": 25900, "smiles": "O=C(Nc1ccccc1Cl)c1ccc(F)cc1", "score": -1.4179465770721436, "best_so_far": -0.0064347474835813046}
+{"call": 25901, "smiles": "O=C(Nc1ccccc1F)c1ccc(Br)cc1", "score": -1.4024873971939087, "best_so_far": -0.0064347474835813046}
+{"call": 25902, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1N1CCCC1=O)c1ccc(Cl)cc1", "score": -0.9488922357559204, "best_so_far": -0.0064347474835813046}
+{"call": 25903, "smiles": "Cc1ccc(OCC(=O)N2CCC(C(=O)O)CC2)cc1", "score": -1.5431150197982788, "best_so_far": -0.0064347474835813046}
+{"call": 25904, "smiles": "CC(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1", "score": -1.4775362014770508, "best_so_far": -0.0064347474835813046}
+{"call": 25905, "smiles": "CC(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1", "score": -1.4775468111038208, "best_so_far": -0.0064347474835813046}
+{"call": 25906, "smiles": "O=C(COc1ccc(Br)cc1)N1CCC[C@H]1c1ncc[nH]1", "score": -1.2044651508331299, "best_so_far": -0.0064347474835813046}
+{"call": 25907, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Nc2ccccc2Cl)CC1", "score": -0.906794011592865, "best_so_far": -0.0064347474835813046}
+{"call": 25908, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9849425554275513, "best_so_far": -0.0064347474835813046}
+{"call": 25909, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8289744257926941, "best_so_far": -0.0064347474835813046}
+{"call": 25910, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0564124584197998, "best_so_far": -0.0064347474835813046}
+{"call": 25911, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1", "score": -0.9103227853775024, "best_so_far": -0.0064347474835813046}
+{"call": 25912, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8314023613929749, "best_so_far": -0.0064347474835813046}
+{"call": 25913, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)s1", "score": -0.8631125092506409, "best_so_far": -0.0064347474835813046}
+{"call": 25914, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.8672929406166077, "best_so_far": -0.0064347474835813046}
+{"call": 25915, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.055924892425537, "best_so_far": -0.0064347474835813046}
+{"call": 25916, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1038869619369507, "best_so_far": -0.0064347474835813046}
+{"call": 25917, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0390942096710205, "best_so_far": -0.0064347474835813046}
+{"call": 25918, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1305396556854248, "best_so_far": -0.0064347474835813046}
+{"call": 25919, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0719202756881714, "best_so_far": -0.0064347474835813046}
+{"call": 25920, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.9069905281066895, "best_so_far": -0.0064347474835813046}
+{"call": 25921, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.3872904777526855, "best_so_far": -0.0064347474835813046}
+{"call": 25922, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)[nH]1", "score": -0.7863844037055969, "best_so_far": -0.0064347474835813046}
+{"call": 25923, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "score": -0.8737661838531494, "best_so_far": -0.0064347474835813046}
+{"call": 25924, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0656580924987793, "best_so_far": -0.0064347474835813046}
+{"call": 25925, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.0355225801467896, "best_so_far": -0.0064347474835813046}
+{"call": 25926, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.899797797203064, "best_so_far": -0.0064347474835813046}
+{"call": 25927, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7125765681266785, "best_so_far": -0.0064347474835813046}
+{"call": 25928, "smiles": "C#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "score": -1.0978810787200928, "best_so_far": -0.0064347474835813046}
+{"call": 25929, "smiles": "O=C(N[C@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)cc1", "score": -1.0268895626068115, "best_so_far": -0.0064347474835813046}
+{"call": 25930, "smiles": "O=C(Nc1cnc2ccccn12)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8542456030845642, "best_so_far": -0.0064347474835813046}
+{"call": 25931, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9793956279754639, "best_so_far": -0.0064347474835813046}
+{"call": 25932, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9793968200683594, "best_so_far": -0.0064347474835813046}
+{"call": 25933, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9791454076766968, "best_so_far": -0.0064347474835813046}
+{"call": 25934, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0830473899841309, "best_so_far": -0.0064347474835813046}
+{"call": 25935, "smiles": "O=C(c1ccccc1Cl)N1CCC(Nc2ccc(F)cc2)CC1", "score": -0.9121218323707581, "best_so_far": -0.0064347474835813046}
+{"call": 25936, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898310303688049, "best_so_far": -0.0064347474835813046}
+{"call": 25937, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.1724082231521606, "best_so_far": -0.0064347474835813046}
+{"call": 25938, "smiles": "Cc1ccccc1NC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9711097478866577, "best_so_far": -0.0064347474835813046}
+{"call": 25939, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc3nc(O)ncc3c2)CC1", "score": -0.5201879143714905, "best_so_far": -0.0064347474835813046}
+{"call": 25940, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc(F)c3ccccc23)CC1", "score": -0.5181453227996826, "best_so_far": -0.0064347474835813046}
+{"call": 25941, "smiles": "Nc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.35445159673690796, "best_so_far": -0.0064347474835813046}
+{"call": 25942, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2nc(O)c3ccccc3n2)CC1", "score": -0.4654906094074249, "best_so_far": -0.0064347474835813046}
+{"call": 25943, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1", "score": -0.9069898128509521, "best_so_far": -0.0064347474835813046}
+{"call": 25944, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1", "score": -0.7185829281806946, "best_so_far": -0.0064347474835813046}
+{"call": 25945, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "score": -0.6264650821685791, "best_so_far": -0.0064347474835813046}
+{"call": 25946, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "score": -0.7413501143455505, "best_so_far": -0.0064347474835813046}
+{"call": 25947, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.160151481628418, "best_so_far": -0.0064347474835813046}
+{"call": 25948, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.1952378749847412, "best_so_far": -0.0064347474835813046}
+{"call": 25949, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9329410195350647, "best_so_far": -0.0064347474835813046}
+{"call": 25950, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0883500576019287, "best_so_far": -0.0064347474835813046}
+{"call": 25951, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCO[C@@H]1c1ccc(Cl)cc1", "score": -1.0397363901138306, "best_so_far": -0.0064347474835813046}
+{"call": 25952, "smiles": "[NH3+]c1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0452684164047241, "best_so_far": -0.0064347474835813046}
+{"call": 25953, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.1396578550338745, "best_so_far": -0.0064347474835813046}
+{"call": 25954, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8445422649383545, "best_so_far": -0.0064347474835813046}
+{"call": 25955, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2Cl)C1)c1ccc(F)cc1", "score": -1.1137464046478271, "best_so_far": -0.0064347474835813046}
+{"call": 25956, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(O)cc1", "score": -1.0073364973068237, "best_so_far": -0.0064347474835813046}
+{"call": 25957, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.892860472202301, "best_so_far": -0.0064347474835813046}
+{"call": 25958, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0331071615219116, "best_so_far": -0.0064347474835813046}
+{"call": 25959, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.099797010421753, "best_so_far": -0.0064347474835813046}
+{"call": 25960, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1)c1ccc(Cl)s1", "score": -0.9042530655860901, "best_so_far": -0.0064347474835813046}
+{"call": 25961, "smiles": "CCc1ccc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)cc1", "score": -1.2496768236160278, "best_so_far": -0.0064347474835813046}
+{"call": 25962, "smiles": "Nc1ccc(C(=O)N2CCCN(Cc3ccccc3)CC2)cc1", "score": -1.3441029787063599, "best_so_far": -0.0064347474835813046}
+{"call": 25963, "smiles": "C[C@@H]1CCCN(c2ccc(NC(=O)c3ccccc3I)cc2)C1", "score": -0.931796669960022, "best_so_far": -0.0064347474835813046}
+{"call": 25964, "smiles": "CC(C)c1noc(CN2CC[NH+]([C@@H]3CCC[C@@H](C)C3)CC2)n1", "score": -0.9187398552894592, "best_so_far": -0.0064347474835813046}
+{"call": 25965, "smiles": "c1ccc(Cc2ccc3c(c2)CC[NH+](Cc2ccccc2)C3)cc1", "score": -1.3135355710983276, "best_so_far": -0.0064347474835813046}
+{"call": 25966, "smiles": "CC(C)[C@@H]([NH3+])C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.5535423159599304, "best_so_far": -0.0064347474835813046}
+{"call": 25967, "smiles": "O=C(N[C@H]1CCC(F)(F)C1)c1cc(C2CCCCC2)on1", "score": -1.1255850791931152, "best_so_far": -0.0064347474835813046}
+{"call": 25968, "smiles": "O=C(Nc1cccc(N2CCNC2=O)c1)c1ccccc1F", "score": -1.0912712812423706, "best_so_far": -0.0064347474835813046}
+{"call": 25969, "smiles": "C[C@@H](CC(=O)NCc1ccc(I)cc1)c1cccc(Br)c1", "score": -1.0410557985305786, "best_so_far": -0.0064347474835813046}
+{"call": 25970, "smiles": "O=C1CCc2cc(C(=O)N3CCC[C@@H](c4ccccc4)C3)ccc2N1", "score": -0.8431857824325562, "best_so_far": -0.0064347474835813046}
+{"call": 25971, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C[C@H](O)C2CC2)CC1", "score": -1.3391563892364502, "best_so_far": -0.0064347474835813046}
+{"call": 25972, "smiles": "Cc1ccncc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8466571569442749, "best_so_far": -0.0064347474835813046}
+{"call": 25973, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.3865751028060913, "best_so_far": -0.0064347474835813046}
+{"call": 25974, "smiles": "Fc1cccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1", "score": -1.3538748025894165, "best_so_far": -0.0064347474835813046}
+{"call": 25975, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCN(c3ccccc3F)CC2)C1", "score": -0.9921658635139465, "best_so_far": -0.0064347474835813046}
+{"call": 25976, "smiles": "O=C(Nc1ccc(C2CC2)cc1)c1ccc2c(c1)CCN2", "score": -1.0964231491088867, "best_so_far": -0.0064347474835813046}
+{"call": 25977, "smiles": "Cc1cccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)c1", "score": -1.4665790796279907, "best_so_far": -0.0064347474835813046}
+{"call": 25978, "smiles": "Cc1cccc(-n2ccc(NC(=O)c3ccn(C)c3)n2)c1", "score": -1.3702203035354614, "best_so_far": -0.0064347474835813046}
+{"call": 25979, "smiles": "CC(C)(C)NC(=O)N1CCN(c2cc(Br)ccc2F)CC1", "score": -0.7576730251312256, "best_so_far": -0.0064347474835813046}
+{"call": 25980, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)[C@H]1CCCC[C@H]1O", "score": -1.027993083000183, "best_so_far": -0.0064347474835813046}
+{"call": 25981, "smiles": "Cc1nc2c(s1)CCN(C(=O)NCc1ccc(F)cc1)C2", "score": -0.7167325615882874, "best_so_far": -0.0064347474835813046}
+{"call": 25982, "smiles": "COc1ccc(CNC(=O)c2cc(Br)no2)cc1", "score": -1.5433871746063232, "best_so_far": -0.0064347474835813046}
+{"call": 25983, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1F", "score": -0.9760278463363647, "best_so_far": -0.0064347474835813046}
+{"call": 25984, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9606795907020569, "best_so_far": -0.0064347474835813046}
+{"call": 25985, "smiles": "Cc1csc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)c1", "score": -1.0301309823989868, "best_so_far": -0.0064347474835813046}
+{"call": 25986, "smiles": "[NH3+]C1CCC(C(=O)Nc2ccc(-c3ccccc3F)cc2)CC1", "score": -1.0114378929138184, "best_so_far": -0.0064347474835813046}
+{"call": 25987, "smiles": "Nc1ccc(C(=O)N2CCC(Nc3ccccc3Cl)CC2)cc1", "score": -0.9182465076446533, "best_so_far": -0.0064347474835813046}
+{"call": 25988, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2o1", "score": -1.0405850410461426, "best_so_far": -0.0064347474835813046}
+{"call": 25989, "smiles": "C[NH+]1CCCC[C@@H](NC(=O)N2CC[NH+](C3CCCCC3)CC2)C1", "score": -1.2404773235321045, "best_so_far": -0.0064347474835813046}
+{"call": 25990, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c(C)c1", "score": -1.0284669399261475, "best_so_far": -0.0064347474835813046}
+{"call": 25991, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1C", "score": -0.47335729002952576, "best_so_far": -0.0064347474835813046}
+{"call": 25992, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)c1ccc2[nH]ccc2c1", "score": -0.7789129018783569, "best_so_far": -0.0064347474835813046}
+{"call": 25993, "smiles": "c1ccc(CN2CCCCC2)cc1", "score": -1.882442831993103, "best_so_far": -0.0064347474835813046}
+{"call": 25994, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4266151785850525, "best_so_far": -0.0064347474835813046}
+{"call": 25995, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2988301515579224, "best_so_far": -0.0064347474835813046}
+{"call": 25996, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "score": -1.2424548864364624, "best_so_far": -0.0064347474835813046}
+{"call": 25997, "smiles": "Cc1ccc(-c2ccc(C(=O)Nc3ccccc3C)cc2)cc1", "score": -1.2709226608276367, "best_so_far": -0.0064347474835813046}
+{"call": 25998, "smiles": "CC(C)[C@@H](O)C(=O)Nc1ccc(Oc2ccccc2)cc1", "score": -1.5389126539230347, "best_so_far": -0.0064347474835813046}
+{"call": 25999, "smiles": "CC1CCC(NC(=O)c2ccc(CC(F)(F)F)cc2)CC1", "score": -1.0451405048370361, "best_so_far": -0.0064347474835813046}
+{"call": 26000, "smiles": "CCCCC(=O)N1CCC[C@@H](C(=O)Nc2ccc(C)cc2)C1", "score": -1.369156002998352, "best_so_far": -0.0064347474835813046}
+{"call": 26001, "smiles": "O=C(NCc1ccccc1)C1CCC2(CC1)Cc1ccccc12", "score": -1.3042138814926147, "best_so_far": -0.0064347474835813046}
+{"call": 26002, "smiles": "O=C(NCc1cccc(Br)c1)N1CCOC2(CCCC2)C1", "score": -1.4719679355621338, "best_so_far": -0.0064347474835813046}
+{"call": 26003, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.1853725910186768, "best_so_far": -0.0064347474835813046}
+{"call": 26004, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(O)c1", "score": -1.2279452085494995, "best_so_far": -0.0064347474835813046}
+{"call": 26005, "smiles": "O=C(c1cccc2cccnc12)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41444671154022217, "best_so_far": -0.0064347474835813046}
+{"call": 26006, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.2717243731021881, "best_so_far": -0.0064347474835813046}
+{"call": 26007, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7932959794998169, "best_so_far": -0.0064347474835813046}
+{"call": 26008, "smiles": "O=C(NC1CCCCCC1)N1CCC(c2cccc(F)c2)CC1", "score": -1.1558687686920166, "best_so_far": -0.0064347474835813046}
+{"call": 26009, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2ccccc2Br)CC1", "score": -0.891010582447052, "best_so_far": -0.0064347474835813046}
+{"call": 26010, "smiles": "O=C([O-])C1CCN(C(=O)N[C@@H]2CCc3ccccc3C2)CC1", "score": -1.057507038116455, "best_so_far": -0.0064347474835813046}
+{"call": 26011, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.074743628501892, "best_so_far": -0.0064347474835813046}
+{"call": 26012, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(I)cc1", "score": -1.0331741571426392, "best_so_far": -0.0064347474835813046}
+{"call": 26013, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(N)cc2)CC1", "score": -1.0787453651428223, "best_so_far": -0.0064347474835813046}
+{"call": 26014, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCNC3=O)cc2)CC1", "score": -1.1384536027908325, "best_so_far": -0.0064347474835813046}
+{"call": 26015, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1905710697174072, "best_so_far": -0.0064347474835813046}
+{"call": 26016, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3885016441345215, "best_so_far": -0.0064347474835813046}
+{"call": 26017, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.3720171451568604, "best_so_far": -0.0064347474835813046}
+{"call": 26018, "smiles": "O=C(Nc1cccc(O)c1)c1ccc(-c2ccccc2F)cc1", "score": -1.1276928186416626, "best_so_far": -0.0064347474835813046}
+{"call": 26019, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Br)cc3)no2)c(C)c1", "score": -0.9470475316047668, "best_so_far": -0.0064347474835813046}
+{"call": 26020, "smiles": "c1ccc(N2CCN(Cc3nc(C4CCCCC4)no3)CC2)cc1", "score": -1.294912338256836, "best_so_far": -0.0064347474835813046}
+{"call": 26021, "smiles": "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.2638646364212036, "best_so_far": -0.0064347474835813046}
+{"call": 26022, "smiles": "CC(C)c1noc(CN2CCN(c3ccc(F)cc3)CC2)n1", "score": -0.9464036226272583, "best_so_far": -0.0064347474835813046}
+{"call": 26023, "smiles": "O=C(c1cc(F)ccc1F)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.3390480875968933, "best_so_far": -0.0064347474835813046}
+{"call": 26024, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)[C@H](C)C2)cc1", "score": -0.5736116766929626, "best_so_far": -0.0064347474835813046}
+{"call": 26025, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.2724308967590332, "best_so_far": -0.0064347474835813046}
+{"call": 26026, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCC(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.37317031621932983, "best_so_far": -0.0064347474835813046}
+{"call": 26027, "smiles": "CC1CN(C(=O)C2CCN(c3ccc(F)c(F)c3)CC2)CC(C)O1", "score": -0.6654537916183472, "best_so_far": -0.0064347474835813046}
+{"call": 26028, "smiles": "CC1CN(C(=O)c2ccccc2-c2ccc(F)c(F)c2)CC(C)O1", "score": -0.712651789188385, "best_so_far": -0.0064347474835813046}
+{"call": 26029, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4804224967956543, "best_so_far": -0.0064347474835813046}
+{"call": 26030, "smiles": "Cc1c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)oc2ccccc12", "score": -0.35864314436912537, "best_so_far": -0.0064347474835813046}
+{"call": 26031, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.40194252133369446, "best_so_far": -0.0064347474835813046}
+{"call": 26032, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.47867900133132935, "best_so_far": -0.0064347474835813046}
+{"call": 26033, "smiles": "O=C(c1ccccc1)N1CC[C@@H]2OCCC[C@]2(c2ccc(F)c(F)c2)C1", "score": -0.7919877171516418, "best_so_far": -0.0064347474835813046}
+{"call": 26034, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)cc2)[C@H](c2ccc(F)c(F)c2)CO1", "score": -0.6585318446159363, "best_so_far": -0.0064347474835813046}
+{"call": 26035, "smiles": "O=C(c1ccc(Cl)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.46496903896331787, "best_so_far": -0.0064347474835813046}
+{"call": 26036, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41828522086143494, "best_so_far": -0.0064347474835813046}
+{"call": 26037, "smiles": "O=C(c1cc(F)ccc1F)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4107702374458313, "best_so_far": -0.0064347474835813046}
+{"call": 26038, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5752755403518677, "best_so_far": -0.0064347474835813046}
+{"call": 26039, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2ncsc2c1", "score": -0.8092526793479919, "best_so_far": -0.0064347474835813046}
+{"call": 26040, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.20065362751483917, "best_so_far": -0.0064347474835813046}
+{"call": 26041, "smiles": "C[C@@H]1CN(C(=O)c2ccc(O)cc2)CCN1c1ccc(Cl)c(F)c1", "score": -0.5682440400123596, "best_so_far": -0.0064347474835813046}
+{"call": 26042, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2sccc2c1", "score": -0.7740150094032288, "best_so_far": -0.0064347474835813046}
+{"call": 26043, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9679768085479736, "best_so_far": -0.0064347474835813046}
+{"call": 26044, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9574912190437317, "best_so_far": -0.0064347474835813046}
+{"call": 26045, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9034899473190308, "best_so_far": -0.0064347474835813046}
+{"call": 26046, "smiles": "C[NH+]1CCC(NC(=O)N2CCO[C@H](c3ccc(Cl)cc3)C2)CC1", "score": -1.0928899049758911, "best_so_far": -0.0064347474835813046}
+{"call": 26047, "smiles": "Cc1ccccc1C(=O)NC1CCN(C(=O)CC(C)C)CC1", "score": -1.1514126062393188, "best_so_far": -0.0064347474835813046}
+{"call": 26048, "smiles": "Cc1ccc(C(=O)NC2CCN(CC(=O)O)CC2)cc1", "score": -1.5415304899215698, "best_so_far": -0.0064347474835813046}
+{"call": 26049, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(N)cc2)CC1", "score": -1.2838202714920044, "best_so_far": -0.0064347474835813046}
+{"call": 26050, "smiles": "CC(C)CC(=O)N1CCC(NC(=O)c2ccccc2F)CC1", "score": -1.0708770751953125, "best_so_far": -0.0064347474835813046}
+{"call": 26051, "smiles": "CN(Cc1nc(-c2ccc(F)cc2)no1)c1ccc(F)cc1", "score": -0.947048544883728, "best_so_far": -0.0064347474835813046}
+{"call": 26052, "smiles": "Cc1ccc(-c2noc(C[NH+]3CCC(S(C)(=O)=O)CC3)n2)cc1", "score": -1.1242347955703735, "best_so_far": -0.0064347474835813046}
+{"call": 26053, "smiles": "CS(=O)(=O)c1ccc(-c2noc(Cc3ccc(F)cc3)n2)cc1", "score": -1.0719836950302124, "best_so_far": -0.0064347474835813046}
+{"call": 26054, "smiles": "C[C@H]1CCN(C(=O)c2noc(Cc3ccc(O)cc3)n2)C1", "score": -1.1918619871139526, "best_so_far": -0.0064347474835813046}
+{"call": 26055, "smiles": "O=C(c1ccc(F)c(Br)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.2555023431777954, "best_so_far": -0.0064347474835813046}
+{"call": 26056, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.444383829832077, "best_so_far": -0.0064347474835813046}
+{"call": 26057, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1Cl", "score": -0.3654952347278595, "best_so_far": -0.0064347474835813046}
+{"call": 26058, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.27860161662101746, "best_so_far": -0.0064347474835813046}
+{"call": 26059, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.3716840147972107, "best_so_far": -0.0064347474835813046}
+{"call": 26060, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)c(Cl)c1", "score": -0.2948590815067291, "best_so_far": -0.0064347474835813046}
+{"call": 26061, "smiles": "O=C(c1cc(Br)ccc1F)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.1808847188949585, "best_so_far": -0.0064347474835813046}
+{"call": 26062, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C)CC2)cc1Cl", "score": -0.40458202362060547, "best_so_far": -0.0064347474835813046}
+{"call": 26063, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.2798841595649719, "best_so_far": -0.0064347474835813046}
+{"call": 26064, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.404066264629364, "best_so_far": -0.0064347474835813046}
+{"call": 26065, "smiles": "Nc1ccc(O)c(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)c1", "score": -0.48467475175857544, "best_so_far": -0.0064347474835813046}
+{"call": 26066, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.40552473068237305, "best_so_far": -0.0064347474835813046}
+{"call": 26067, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ncnc3ccccc23)CC1", "score": -0.30948981642723083, "best_so_far": -0.0064347474835813046}
+{"call": 26068, "smiles": "Cc1ccc(C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1C", "score": -0.5469148755073547, "best_so_far": -0.0064347474835813046}
+{"call": 26069, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc4ccccc4n3C)CC2)cc1F", "score": -0.3949553370475769, "best_so_far": -0.0064347474835813046}
+{"call": 26070, "smiles": "Cc1cc(N2CCN(C(=O)c3ccnc4ccccc34)CC2)ccc1Cl", "score": -0.41678568720817566, "best_so_far": -0.0064347474835813046}
+{"call": 26071, "smiles": "Nc1ccc(C(=O)N2CCC(c3ccc(Cl)c(Cl)c3)CC2)cc1F", "score": -0.3558301031589508, "best_so_far": -0.0064347474835813046}
+{"call": 26072, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.3828306794166565, "best_so_far": -0.0064347474835813046}
+{"call": 26073, "smiles": "Nc1cc(C(=O)N2CCC(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.3430233299732208, "best_so_far": -0.0064347474835813046}
+{"call": 26074, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCC(c2ccc(F)c(Cl)c2)CC1", "score": -0.44537004828453064, "best_so_far": -0.0064347474835813046}
+{"call": 26075, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5347362160682678, "best_so_far": -0.0064347474835813046}
+{"call": 26076, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34604984521865845, "best_so_far": -0.0064347474835813046}
+{"call": 26077, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3464859127998352, "best_so_far": -0.0064347474835813046}
+{"call": 26078, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41412150859832764, "best_so_far": -0.0064347474835813046}
+{"call": 26079, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c(C)c1", "score": -0.5552194118499756, "best_so_far": -0.0064347474835813046}
+{"call": 26080, "smiles": "Nc1ccc(F)cc1C(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4301990866661072, "best_so_far": -0.0064347474835813046}
+{"call": 26081, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c(N)c1", "score": -0.5114277601242065, "best_so_far": -0.0064347474835813046}
+{"call": 26082, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34545889496803284, "best_so_far": -0.0064347474835813046}
+{"call": 26083, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34648597240448, "best_so_far": -0.0064347474835813046}
+{"call": 26084, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c(O)c1", "score": -0.6155533194541931, "best_so_far": -0.0064347474835813046}
+{"call": 26085, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.44169655442237854, "best_so_far": -0.0064347474835813046}
+{"call": 26086, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42107221484184265, "best_so_far": -0.0064347474835813046}
+{"call": 26087, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(Br)cc2)C1", "score": -1.2341091632843018, "best_so_far": -0.0064347474835813046}
+{"call": 26088, "smiles": "O=C(c1ncccc1Br)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.842535138130188, "best_so_far": -0.0064347474835813046}
+{"call": 26089, "smiles": "CCN(Cc1ccccc1)Cc1ccc(Cl)cc1F", "score": -1.3908100128173828, "best_so_far": -0.0064347474835813046}
+{"call": 26090, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCC[C@@H]3O)CC2)cc1", "score": -1.1948890686035156, "best_so_far": -0.0064347474835813046}
+{"call": 26091, "smiles": "CCCN=C(O)COc1ccc(C(=O)N2CCOCC2)cc1", "score": -1.538208246231079, "best_so_far": -0.0064347474835813046}
+{"call": 26092, "smiles": "CC(C)(Br)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1", "score": -1.4317970275878906, "best_so_far": -0.0064347474835813046}
+{"call": 26093, "smiles": "O=C1[C@@H](F)CCN1c1ccccc1OCc1ccccc1", "score": -1.3020750284194946, "best_so_far": -0.0064347474835813046}
+{"call": 26094, "smiles": "COc1ccc(-c2noc(CN3CC(C)CC(C)C3)n2)cc1", "score": -1.0873428583145142, "best_so_far": -0.0064347474835813046}
+{"call": 26095, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.0326175689697266, "best_so_far": -0.0064347474835813046}
+{"call": 26096, "smiles": "Nc1cccc(NCC(=O)N2CCC(c3ccccc3)CC2)c1", "score": -1.2629982233047485, "best_so_far": -0.0064347474835813046}
+{"call": 26097, "smiles": "CN1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0938348770141602, "best_so_far": -0.0064347474835813046}
+{"call": 26098, "smiles": "Fc1cccc(CN2CCNCC2)c1", "score": -1.7629283666610718, "best_so_far": -0.0064347474835813046}
+{"call": 26099, "smiles": "CC1(C)CC(C(=O)N2CCN(CC3CCCCC3)CC2)C1", "score": -1.324141502380371, "best_so_far": -0.0064347474835813046}
+{"call": 26100, "smiles": "C[C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2cccc(Br)c2)CC1", "score": -0.9139335751533508, "best_so_far": -0.0064347474835813046}
+{"call": 26101, "smiles": "c1ccc(Cc2noc(-c3ccc(N4CCCCC4)cc3)n2)cc1", "score": -1.1717619895935059, "best_so_far": -0.0064347474835813046}
+{"call": 26102, "smiles": "O=C(Cc1ccc(O)cc1)N[C@H]1C[C@H](c2ccccc2)C1", "score": -1.5292636156082153, "best_so_far": -0.0064347474835813046}
+{"call": 26103, "smiles": "CCCCCCOc1ccc(CCCCCCCCCc2ccccc2)cc1", "score": -1.569008708000183, "best_so_far": -0.0064347474835813046}
+{"call": 26104, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](CC(C)(C)O)CC2)cc1", "score": -1.5303750038146973, "best_so_far": -0.0064347474835813046}
+{"call": 26105, "smiles": "O=C(Nc1ccc(Br)cc1Cl)N1CCC[C@H](c2ccccc2)C1", "score": -0.8240168690681458, "best_so_far": -0.0064347474835813046}
+{"call": 26106, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccccc1)c1ccc(F)cc1O", "score": -1.1064872741699219, "best_so_far": -0.0064347474835813046}
+{"call": 26107, "smiles": "CC(C)Nc1ccccc1-c1noc(-c2ccc(F)cc2)n1", "score": -0.9315879940986633, "best_so_far": -0.0064347474835813046}
+{"call": 26108, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1c[nH]c(-c2ccccc2)c1", "score": -1.1415622234344482, "best_so_far": -0.0064347474835813046}
+{"call": 26109, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1556369066238403, "best_so_far": -0.0064347474835813046}
+{"call": 26110, "smiles": "C[C@@H]1CN(C(=O)NCCc2ccc(Br)cc2F)C[C@H](C)O1", "score": -1.0612149238586426, "best_so_far": -0.0064347474835813046}
+{"call": 26111, "smiles": "C[C@H]1C[C@H](C)CN(C(=O)Nc2ccc(C(N)=O)cc2)C1", "score": -1.1827205419540405, "best_so_far": -0.0064347474835813046}
+{"call": 26112, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Br)c1", "score": -0.9542074799537659, "best_so_far": -0.0064347474835813046}
+{"call": 26113, "smiles": "Cc1ccc2cc(C(=O)NCc3cccc(F)c3)oc2c1", "score": -1.182952880859375, "best_so_far": -0.0064347474835813046}
+{"call": 26114, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.1884578466415405, "best_so_far": -0.0064347474835813046}
+{"call": 26115, "smiles": "CC[C@@H](C)C(=O)NC1CC[NH+](Cc2ccc(C)cc2)CC1", "score": -1.3948944807052612, "best_so_far": -0.0064347474835813046}
+{"call": 26116, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.2192517518997192, "best_so_far": -0.0064347474835813046}
+{"call": 26117, "smiles": "CN(C(=O)C1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1", "score": -1.0905287265777588, "best_so_far": -0.0064347474835813046}
+{"call": 26118, "smiles": "O=C(NCc1ccc(Br)s1)c1ccc2c(c1)CCCCN2", "score": -0.8727135062217712, "best_so_far": -0.0064347474835813046}
+{"call": 26119, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3cccnc3C)CC2)cc1", "score": -1.043459415435791, "best_so_far": -0.0064347474835813046}
+{"call": 26120, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.1185389757156372, "best_so_far": -0.0064347474835813046}
+{"call": 26121, "smiles": "[NH3+][C@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9458311796188354, "best_so_far": -0.0064347474835813046}
+{"call": 26122, "smiles": "Cc1ccccc1N1CCN(C(=O)N[C@@H]2CCC[NH+](C)C2)CC1", "score": -1.0701407194137573, "best_so_far": -0.0064347474835813046}
+{"call": 26123, "smiles": "O=C([C@H]1CCCc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8494846224784851, "best_so_far": -0.0064347474835813046}
+{"call": 26124, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9638883471488953, "best_so_far": -0.0064347474835813046}
+{"call": 26125, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc([NH3+])cc3)cc2o1", "score": -1.1632901430130005, "best_so_far": -0.0064347474835813046}
+{"call": 26126, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2124053239822388, "best_so_far": -0.0064347474835813046}
+{"call": 26127, "smiles": "COC[C@H]1CCCN(C(=O)Nc2cc(C)on2)C1", "score": -1.6166832447052002, "best_so_far": -0.0064347474835813046}
+{"call": 26128, "smiles": "Cc1ccc(CC(=O)NC[C@@H]2CCCC[NH+]2C)s1", "score": -1.4910368919372559, "best_so_far": -0.0064347474835813046}
+{"call": 26129, "smiles": "CCc1nc(CNC(=O)c2ccc(Br)nn2)cs1", "score": -1.001327633857727, "best_so_far": -0.0064347474835813046}
+{"call": 26130, "smiles": "CCC[C@@H](C)C(=O)NCc1noc(-c2ccc(Cl)cc2)n1", "score": -1.075249433517456, "best_so_far": -0.0064347474835813046}
+{"call": 26131, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0387262105941772, "best_so_far": -0.0064347474835813046}
+{"call": 26132, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCCc4ccccc43)CC2)cc1", "score": -0.8335238695144653, "best_so_far": -0.0064347474835813046}
+{"call": 26133, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "score": -1.1007400751113892, "best_so_far": -0.0064347474835813046}
+{"call": 26134, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2cccc(F)c2)CC1", "score": -0.9016106724739075, "best_so_far": -0.0064347474835813046}
+{"call": 26135, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "score": -1.1089825630187988, "best_so_far": -0.0064347474835813046}
+{"call": 26136, "smiles": "Cc1ccc(N2CCC(NC(=O)[C@@H]3CCCC[NH+]3C)CC2)cc1", "score": -1.0828068256378174, "best_so_far": -0.0064347474835813046}
+{"call": 26137, "smiles": "Cc1ccc(NC(=O)[C@H](C)Oc2ccc(F)cc2)c(C)c1", "score": -1.2371141910552979, "best_so_far": -0.0064347474835813046}
+{"call": 26138, "smiles": "CC(Nc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2)no1", "score": -0.8248827457427979, "best_so_far": -0.0064347474835813046}
+{"call": 26139, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125228643417358, "best_so_far": -0.0064347474835813046}
+{"call": 26140, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(Cl)c1", "score": -0.9497153759002686, "best_so_far": -0.0064347474835813046}
+{"call": 26141, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0557260513305664, "best_so_far": -0.0064347474835813046}
+{"call": 26142, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)nc1", "score": -0.933232843875885, "best_so_far": -0.0064347474835813046}
+{"call": 26143, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@@H]1c1ccccc1", "score": -0.9531300067901611, "best_so_far": -0.0064347474835813046}
+{"call": 26144, "smiles": "O=C1NCCN1c1ccc(Br)cc1", "score": -1.6183934211730957, "best_so_far": -0.0064347474835813046}
+{"call": 26145, "smiles": "O=C(NCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1", "score": -1.3420060873031616, "best_so_far": -0.0064347474835813046}
+{"call": 26146, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7837334275245667, "best_so_far": -0.0064347474835813046}
+{"call": 26147, "smiles": "CC(C)[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)CCC3)C1", "score": -0.9974478483200073, "best_so_far": -0.0064347474835813046}
+{"call": 26148, "smiles": "O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1C[C@H]1c1cccs1", "score": -1.1776399612426758, "best_so_far": -0.0064347474835813046}
+{"call": 26149, "smiles": "O=C(NCc1ccc(Cl)cn1)c1ccc2c(c1)CCCC2", "score": -0.9621792435646057, "best_so_far": -0.0064347474835813046}
+{"call": 26150, "smiles": "O=C(Nc1ccccc1)N1CCC(N2CCCCC2=O)CC1", "score": -1.3507221937179565, "best_so_far": -0.0064347474835813046}
+{"call": 26151, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.123867392539978, "best_so_far": -0.0064347474835813046}
+{"call": 26152, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1169962882995605, "best_so_far": -0.0064347474835813046}
+{"call": 26153, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -0.9782867431640625, "best_so_far": -0.0064347474835813046}
+{"call": 26154, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(N3CCOCC3)cc2)c1", "score": -1.1008778810501099, "best_so_far": -0.0064347474835813046}
+{"call": 26155, "smiles": "C[C@@H](NC(=O)CCc1ccc(O)cc1)c1ccc(F)cc1", "score": -1.4096375703811646, "best_so_far": -0.0064347474835813046}
+{"call": 26156, "smiles": "C[C@H](NC(=O)[C@@H](C)c1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.0482381582260132, "best_so_far": -0.0064347474835813046}
+{"call": 26157, "smiles": "Cc1ccc(-c2nnc(N[C@@H](C)c3cccc(F)c3)s2)cc1", "score": -0.775926411151886, "best_so_far": -0.0064347474835813046}
+{"call": 26158, "smiles": "C[C@@H](NC(=O)CCc1ccc(O)cc1)c1ccc(Br)cc1", "score": -1.3141261339187622, "best_so_far": -0.0064347474835813046}
+{"call": 26159, "smiles": "CC(C)C(C(=N)O)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8937294483184814, "best_so_far": -0.0064347474835813046}
+{"call": 26160, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)C(C)(C)CC(=O)[O-])CC2)cc1", "score": -1.2484655380249023, "best_so_far": -0.0064347474835813046}
+{"call": 26161, "smiles": "O=C([C@@H]1CC=CCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.3650614023208618, "best_so_far": -0.0064347474835813046}
+{"call": 26162, "smiles": "CC(C)(CC(=O)[O-])C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2628222703933716, "best_so_far": -0.0064347474835813046}
+{"call": 26163, "smiles": "O=S(=O)(c1ccc(Br)s1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9256858825683594, "best_so_far": -0.0064347474835813046}
+{"call": 26164, "smiles": "CC(C)c1nc(C2CC[NH+](Cc3ccc(F)cc3)CC2)no1", "score": -1.080393671989441, "best_so_far": -0.0064347474835813046}
+{"call": 26165, "smiles": "C[C@H](CCC(F)(F)F)C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9173644185066223, "best_so_far": -0.0064347474835813046}
+{"call": 26166, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8857768177986145, "best_so_far": -0.0064347474835813046}
+{"call": 26167, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.9866190552711487, "best_so_far": -0.0064347474835813046}
+{"call": 26168, "smiles": "O=C(Nc1cccnc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8179267644882202, "best_so_far": -0.0064347474835813046}
+{"call": 26169, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1", "score": -0.9701656699180603, "best_so_far": -0.0064347474835813046}
+{"call": 26170, "smiles": "C[C@@H]1CN(C(=O)N[C@@H]2CCCC[C@@H]2[NH3+])[C@@H](c2ccccc2)CO1", "score": -1.1747299432754517, "best_so_far": -0.0064347474835813046}
+{"call": 26171, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202222108840942, "best_so_far": -0.0064347474835813046}
+{"call": 26172, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.1492761373519897, "best_so_far": -0.0064347474835813046}
+{"call": 26173, "smiles": "Nc1cc(F)ccc1C(=O)NC1CCC(c2ccccc2)CC1", "score": -1.0694104433059692, "best_so_far": -0.0064347474835813046}
+{"call": 26174, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(C)c1", "score": -1.168835163116455, "best_so_far": -0.0064347474835813046}
+{"call": 26175, "smiles": "[NH3+]c1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0296250581741333, "best_so_far": -0.0064347474835813046}
+{"call": 26176, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1666855812072754, "best_so_far": -0.0064347474835813046}
+{"call": 26177, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Nc2ccccc2F)CC1", "score": -0.9676331281661987, "best_so_far": -0.0064347474835813046}
+{"call": 26178, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCNC3=O)cc2)CC1", "score": -1.1408644914627075, "best_so_far": -0.0064347474835813046}
+{"call": 26179, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCO[C@H](c2ccccc2)C1", "score": -1.1569695472717285, "best_so_far": -0.0064347474835813046}
+{"call": 26180, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0646063089370728, "best_so_far": -0.0064347474835813046}
+{"call": 26181, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0352857112884521, "best_so_far": -0.0064347474835813046}
+{"call": 26182, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.1399383544921875, "best_so_far": -0.0064347474835813046}
+{"call": 26183, "smiles": "Cc1cccc([C@@H](C)Nc2nnc(-c3ccc(Cl)cc3)s2)c1", "score": -0.6728824377059937, "best_so_far": -0.0064347474835813046}
+{"call": 26184, "smiles": "C[C@@H](Nc1nnc(-c2ccc(F)cc2)s1)c1cccc(O)c1", "score": -0.816870927810669, "best_so_far": -0.0064347474835813046}
+{"call": 26185, "smiles": "Cc1ccc(-c2nnc(N[C@@H](C)c3cccc(C)c3)s2)cc1", "score": -0.8334420919418335, "best_so_far": -0.0064347474835813046}
+{"call": 26186, "smiles": "Cc1cccc([C@@H](C)Nc2nnc(-c3ccc(Br)cc3)o2)c1", "score": -0.9299256205558777, "best_so_far": -0.0064347474835813046}
+{"call": 26187, "smiles": "O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2Br)CC1", "score": -1.0049679279327393, "best_so_far": -0.0064347474835813046}
+{"call": 26188, "smiles": "O=C(Nc1ncccc1O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9066116213798523, "best_so_far": -0.0064347474835813046}
+{"call": 26189, "smiles": "O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2F)CC1", "score": -0.9751594662666321, "best_so_far": -0.0064347474835813046}
+{"call": 26190, "smiles": "O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccc2F)CC1", "score": -1.0301315784454346, "best_so_far": -0.0064347474835813046}
+{"call": 26191, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8745790719985962, "best_so_far": -0.0064347474835813046}
+{"call": 26192, "smiles": "O=C(C1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8837910294532776, "best_so_far": -0.0064347474835813046}
+{"call": 26193, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCOc4ccccc43)CC2)cc1", "score": -1.0473332405090332, "best_so_far": -0.0064347474835813046}
+{"call": 26194, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.8128951787948608, "best_so_far": -0.0064347474835813046}
+{"call": 26195, "smiles": "CC(C)(CC(=O)[O-])C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.1775989532470703, "best_so_far": -0.0064347474835813046}
+{"call": 26196, "smiles": "CC(C)(C)N=C(O)C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.059157133102417, "best_so_far": -0.0064347474835813046}
+{"call": 26197, "smiles": "Cc1ccc(CN2CCN(C(=O)C(O)=Nc3ccccc3)CC2)cc1", "score": -1.2230693101882935, "best_so_far": -0.0064347474835813046}
+{"call": 26198, "smiles": "CC(C)(CC(=O)O)C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.2097612619400024, "best_so_far": -0.0064347474835813046}
+{"call": 26199, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.875240683555603, "best_so_far": -0.0064347474835813046}
+{"call": 26200, "smiles": "Nc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCOc4ccccc43)CC2)cc1", "score": -0.9052904844284058, "best_so_far": -0.0064347474835813046}
+{"call": 26201, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8739550113677979, "best_so_far": -0.0064347474835813046}
+{"call": 26202, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9792107343673706, "best_so_far": -0.0064347474835813046}
+{"call": 26203, "smiles": "Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(Br)cc3)CC2)s1", "score": -1.119005560874939, "best_so_far": -0.0064347474835813046}
+{"call": 26204, "smiles": "O=S(=O)(c1ccc(Cl)s1)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.033360242843628, "best_so_far": -0.0064347474835813046}
+{"call": 26205, "smiles": "O=S(=O)(c1ccc(Cl)s1)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.8679181337356567, "best_so_far": -0.0064347474835813046}
+{"call": 26206, "smiles": "Cc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1", "score": -1.1347402334213257, "best_so_far": -0.0064347474835813046}
+{"call": 26207, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9924350380897522, "best_so_far": -0.0064347474835813046}
+{"call": 26208, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.1814242601394653, "best_so_far": -0.0064347474835813046}
+{"call": 26209, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0700652599334717, "best_so_far": -0.0064347474835813046}
+{"call": 26210, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1038912534713745, "best_so_far": -0.0064347474835813046}
+{"call": 26211, "smiles": "Cc1cccc(N2CCN(C(=O)Nc3ccccc3C)CC2)c1", "score": -1.130494475364685, "best_so_far": -0.0064347474835813046}
+{"call": 26212, "smiles": "O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccc2O)CC1", "score": -1.0446038246154785, "best_so_far": -0.0064347474835813046}
+{"call": 26213, "smiles": "O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2F)CC1", "score": -0.9751537442207336, "best_so_far": -0.0064347474835813046}
+{"call": 26214, "smiles": "O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2Br)CC1", "score": -0.8910323977470398, "best_so_far": -0.0064347474835813046}
+{"call": 26215, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.130407691001892, "best_so_far": -0.0064347474835813046}
+{"call": 26216, "smiles": "O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)CCN2", "score": -1.1707054376602173, "best_so_far": -0.0064347474835813046}
+{"call": 26217, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.4991670846939087, "best_so_far": -0.0064347474835813046}
+{"call": 26218, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1", "score": -1.3880054950714111, "best_so_far": -0.0064347474835813046}
+{"call": 26219, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.9645435214042664, "best_so_far": -0.0064347474835813046}
+{"call": 26220, "smiles": "O=C(N[C@H]1CC12CCC2)c1ccc(-c2ccccc2)cc1", "score": -1.4517791271209717, "best_so_far": -0.0064347474835813046}
+{"call": 26221, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3481738269329071, "best_so_far": -0.0064347474835813046}
+{"call": 26222, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(F)nc2)cc1", "score": -1.3766636848449707, "best_so_far": -0.0064347474835813046}
+{"call": 26223, "smiles": "O=C(CCCOCc1ccccc1)Oc1ccccc1", "score": -1.7117583751678467, "best_so_far": -0.0064347474835813046}
+{"call": 26224, "smiles": "O=C(Nc1ccc(OCCCCl)cc1)C1CCCCC1", "score": -1.5623552799224854, "best_so_far": -0.0064347474835813046}
+{"call": 26225, "smiles": "C[C@@H]1CCCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1768466234207153, "best_so_far": -0.0064347474835813046}
+{"call": 26226, "smiles": "CO[C@@H]1CCN(C(=O)NCc2ccc(N)cc2)C1", "score": -1.6166558265686035, "best_so_far": -0.0064347474835813046}
+{"call": 26227, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.9582387804985046, "best_so_far": -0.0064347474835813046}
+{"call": 26228, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(O)cc3)CC2)CC1", "score": -1.1094896793365479, "best_so_far": -0.0064347474835813046}
+{"call": 26229, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(F)c3)cc2s1", "score": -0.8489303588867188, "best_so_far": -0.0064347474835813046}
+{"call": 26230, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(Cc2ccccc2)CC1", "score": -1.0658977031707764, "best_so_far": -0.0064347474835813046}
+{"call": 26231, "smiles": "Cc1ccc(C)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -1.1007630825042725, "best_so_far": -0.0064347474835813046}
+{"call": 26232, "smiles": "Cc1cc(NC(=O)CCOc2ccc(Br)cc2)ccc1F", "score": -1.3652507066726685, "best_so_far": -0.0064347474835813046}
+{"call": 26233, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.4214314222335815, "best_so_far": -0.0064347474835813046}
+{"call": 26234, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2ccc(N)cc2)CC1", "score": -0.9209294319152832, "best_so_far": -0.0064347474835813046}
+{"call": 26235, "smiles": "CCC(CC)C(=O)Oc1ccc(NC(=O)C(C)C)cc1", "score": -1.5144468545913696, "best_so_far": -0.0064347474835813046}
+{"call": 26236, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.4306116104125977, "best_so_far": -0.0064347474835813046}
+{"call": 26237, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(Cl)c1", "score": -1.0949556827545166, "best_so_far": -0.0064347474835813046}
+{"call": 26238, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7642894983291626, "best_so_far": -0.0064347474835813046}
+{"call": 26239, "smiles": "Cc1ccc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.180861473083496, "best_so_far": -0.0064347474835813046}
+{"call": 26240, "smiles": "Cc1ccc(NC(=O)[C@@H](C)S(=O)(=O)Cc2ccccc2)cc1", "score": -1.4964218139648438, "best_so_far": -0.0064347474835813046}
+{"call": 26241, "smiles": "O=C(c1ncccc1O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -0.9815616607666016, "best_so_far": -0.0064347474835813046}
+{"call": 26242, "smiles": "O=C(c1cccnc1-c1ccc(F)cc1)N1CCOC2(CCCCC2)C1", "score": -1.0677324533462524, "best_so_far": -0.0064347474835813046}
+{"call": 26243, "smiles": "CC1CN(Cc2ccccc2Oc2ccccc2)CC(C)O1", "score": -1.5139294862747192, "best_so_far": -0.0064347474835813046}
+{"call": 26244, "smiles": "O=C(NC[C@@H](O)c1ccc(Br)cc1)c1ccc(O)cc1Cl", "score": -0.9686132669448853, "best_so_far": -0.0064347474835813046}
+{"call": 26245, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.8986753225326538, "best_so_far": -0.0064347474835813046}
+{"call": 26246, "smiles": "O=C(c1ccc(=O)[nH]c1)N1CCC(Cc2ccccc2)CC1", "score": -1.4369133710861206, "best_so_far": -0.0064347474835813046}
+{"call": 26247, "smiles": "NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.145559310913086, "best_so_far": -0.0064347474835813046}
+{"call": 26248, "smiles": "O=C([C@H]1SCCc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.7921633124351501, "best_so_far": -0.0064347474835813046}
+{"call": 26249, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1427369117736816, "best_so_far": -0.0064347474835813046}
+{"call": 26250, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(O)c1", "score": -1.232856273651123, "best_so_far": -0.0064347474835813046}
+{"call": 26251, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0041959285736084, "best_so_far": -0.0064347474835813046}
+{"call": 26252, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.41333457827568054, "best_so_far": -0.0064347474835813046}
+{"call": 26253, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.0982979536056519, "best_so_far": -0.0064347474835813046}
+{"call": 26254, "smiles": "COc1ccc(C(=O)N2CC[NH+]([C@@H]3CCC[NH+](C)C3)CC2)cc1", "score": -1.1290134191513062, "best_so_far": -0.0064347474835813046}
+{"call": 26255, "smiles": "O=C(Nc1ccc(-n2cccn2)cc1)c1ccc2ccoc2c1", "score": -1.1568416357040405, "best_so_far": -0.0064347474835813046}
+{"call": 26256, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)cc1", "score": -1.298599123954773, "best_so_far": -0.0064347474835813046}
+{"call": 26257, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0216785669326782, "best_so_far": -0.0064347474835813046}
+{"call": 26258, "smiles": "O=C(Nc1cc(F)ccc1F)c1ccc(-c2ccccc2)cc1", "score": -1.1357859373092651, "best_so_far": -0.0064347474835813046}
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+{"call": 26260, "smiles": "O=C(NC1CCC(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.944548487663269, "best_so_far": -0.0064347474835813046}
+{"call": 26261, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1250479221343994, "best_so_far": -0.0064347474835813046}
+{"call": 26262, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cc1", "score": -1.5483952760696411, "best_so_far": -0.0064347474835813046}
+{"call": 26263, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.010230302810669, "best_so_far": -0.0064347474835813046}
+{"call": 26264, "smiles": "Nc1nc(Cl)ccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -0.7224550843238831, "best_so_far": -0.0064347474835813046}
+{"call": 26265, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)on1", "score": -1.1939226388931274, "best_so_far": -0.0064347474835813046}
+{"call": 26266, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9727359414100647, "best_so_far": -0.0064347474835813046}
+{"call": 26267, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9664157032966614, "best_so_far": -0.0064347474835813046}
+{"call": 26268, "smiles": "O=C(Nc1cccn2nccc12)c1ccc(-n2cccn2)cc1", "score": -1.1416985988616943, "best_so_far": -0.0064347474835813046}
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+{"call": 26270, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCCC[C@H](F)C1", "score": -1.284741997718811, "best_so_far": -0.0064347474835813046}
+{"call": 26271, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1419132947921753, "best_so_far": -0.0064347474835813046}
+{"call": 26272, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9260598421096802, "best_so_far": -0.0064347474835813046}
+{"call": 26273, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8347848653793335, "best_so_far": -0.0064347474835813046}
+{"call": 26274, "smiles": "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "score": -0.6154153347015381, "best_so_far": -0.0064347474835813046}
+{"call": 26275, "smiles": "Nc1ccccc1C(=O)Nc1ccc(Cl)cc1", "score": -1.602506399154663, "best_so_far": -0.0064347474835813046}
+{"call": 26276, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(O)cc2)nc1", "score": -1.0242844820022583, "best_so_far": -0.0064347474835813046}
+{"call": 26277, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.0550376176834106, "best_so_far": -0.0064347474835813046}
+{"call": 26278, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.0054776668548584, "best_so_far": -0.0064347474835813046}
+{"call": 26279, "smiles": "Nc1ncccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8690599799156189, "best_so_far": -0.0064347474835813046}
+{"call": 26280, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(I)cc3)CC2)cc1", "score": -0.9651522040367126, "best_so_far": -0.0064347474835813046}
+{"call": 26281, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.198499321937561, "best_so_far": -0.0064347474835813046}
+{"call": 26282, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.28823721408844, "best_so_far": -0.0064347474835813046}
+{"call": 26283, "smiles": "Nc1ccc(COc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.3506394624710083, "best_so_far": -0.0064347474835813046}
+{"call": 26284, "smiles": "Clc1ccc(OCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1495939493179321, "best_so_far": -0.0064347474835813046}
+{"call": 26285, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(O)cc1", "score": -1.425372838973999, "best_so_far": -0.0064347474835813046}
+{"call": 26286, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.3486887216567993, "best_so_far": -0.0064347474835813046}
+{"call": 26287, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nc[nH]c2c1", "score": -0.8461743593215942, "best_so_far": -0.0064347474835813046}
+{"call": 26288, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.18961501121521, "best_so_far": -0.0064347474835813046}
+{"call": 26289, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1500078439712524, "best_so_far": -0.0064347474835813046}
+{"call": 26290, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3Cl)cc2)cc1", "score": -1.034123182296753, "best_so_far": -0.0064347474835813046}
+{"call": 26291, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccc(Cl)cc2)cn1", "score": -0.841751217842102, "best_so_far": -0.0064347474835813046}
+{"call": 26292, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2cnn(C)c2)cc1", "score": -1.120591640472412, "best_so_far": -0.0064347474835813046}
+{"call": 26293, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2F)nc1", "score": -0.979505181312561, "best_so_far": -0.0064347474835813046}
+{"call": 26294, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0261693000793457, "best_so_far": -0.0064347474835813046}
+{"call": 26295, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccccn1", "score": -0.8698346018791199, "best_so_far": -0.0064347474835813046}
+{"call": 26296, "smiles": "Cc1ccc(Br)c(N2CCC(NC(=O)c3ccccc3)CC2)c1", "score": -0.9443979263305664, "best_so_far": -0.0064347474835813046}
+{"call": 26297, "smiles": "O=C(NC1CCN(c2cc(Cl)ccc2F)CC1)c1ccccc1", "score": -0.8987534642219543, "best_so_far": -0.0064347474835813046}
+{"call": 26298, "smiles": "C[C@H](Cc1cc(Br)ccc1F)NC(=O)c1cccc(Cl)c1", "score": -0.8019420504570007, "best_so_far": -0.0064347474835813046}
+{"call": 26299, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.1213064193725586, "best_so_far": -0.0064347474835813046}
+{"call": 26300, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -0.9577332139015198, "best_so_far": -0.0064347474835813046}
+{"call": 26301, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2212821245193481, "best_so_far": -0.0064347474835813046}
+{"call": 26302, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1402534246444702, "best_so_far": -0.0064347474835813046}
+{"call": 26303, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.998464047908783, "best_so_far": -0.0064347474835813046}
+{"call": 26304, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -0.9092578887939453, "best_so_far": -0.0064347474835813046}
+{"call": 26305, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)nc1", "score": -0.9000020027160645, "best_so_far": -0.0064347474835813046}
+{"call": 26306, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.2317758798599243, "best_so_far": -0.0064347474835813046}
+{"call": 26307, "smiles": "Cc1ncoc1C(=O)N[C@@H]1CCN(c2ccc(F)cc2)C1", "score": -1.075141191482544, "best_so_far": -0.0064347474835813046}
+{"call": 26308, "smiles": "O=C(N[C@H]1CCC[C@H](F)C1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8544238805770874, "best_so_far": -0.0064347474835813046}
+{"call": 26309, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0923417806625366, "best_so_far": -0.0064347474835813046}
+{"call": 26310, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2F)CC1", "score": -0.9631544947624207, "best_so_far": -0.0064347474835813046}
+{"call": 26311, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@@H]2c2cc(F)ccc2F)cn1", "score": -0.8671905994415283, "best_so_far": -0.0064347474835813046}
+{"call": 26312, "smiles": "CC(Cc1cc(F)ccc1F)NC(=O)c1ccc(Br)cc1", "score": -0.8621612191200256, "best_so_far": -0.0064347474835813046}
+{"call": 26313, "smiles": "C[C@H](Cc1cc(F)ccc1F)NC(=O)c1ccc(N)cc1", "score": -1.0905697345733643, "best_so_far": -0.0064347474835813046}
+{"call": 26314, "smiles": "CC(Cc1cc(F)ccc1F)NC(=O)c1ccc(F)cc1", "score": -0.9551225900650024, "best_so_far": -0.0064347474835813046}
+{"call": 26315, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccc(Br)cc2)cn1", "score": -0.8257118463516235, "best_so_far": -0.0064347474835813046}
+{"call": 26316, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2F)cn1", "score": -0.8756638765335083, "best_so_far": -0.0064347474835813046}
+{"call": 26317, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2F)cc1", "score": -0.984595537185669, "best_so_far": -0.0064347474835813046}
+{"call": 26318, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1O)c1ccc(O)cc1", "score": -1.1160931587219238, "best_so_far": -0.0064347474835813046}
+{"call": 26319, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9942423105239868, "best_so_far": -0.0064347474835813046}
+{"call": 26320, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.9357590675354004, "best_so_far": -0.0064347474835813046}
+{"call": 26321, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.9359616637229919, "best_so_far": -0.0064347474835813046}
+{"call": 26322, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nonc2c1", "score": -0.8455814123153687, "best_so_far": -0.0064347474835813046}
+{"call": 26323, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9774395227432251, "best_so_far": -0.0064347474835813046}
+{"call": 26324, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1836605072021484, "best_so_far": -0.0064347474835813046}
+{"call": 26325, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3O)CC2)cc1", "score": -1.1739579439163208, "best_so_far": -0.0064347474835813046}
+{"call": 26326, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3[NH3+])CC2)cc1", "score": -1.2585828304290771, "best_so_far": -0.0064347474835813046}
+{"call": 26327, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1637462377548218, "best_so_far": -0.0064347474835813046}
+{"call": 26328, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0862210988998413, "best_so_far": -0.0064347474835813046}
+{"call": 26329, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.021195650100708, "best_so_far": -0.0064347474835813046}
+{"call": 26330, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9200109839439392, "best_so_far": -0.0064347474835813046}
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+{"call": 26332, "smiles": "Cc1ccc(F)c(N2CCC(NC(=O)c3ccccc3)CC2)c1", "score": -1.0446014404296875, "best_so_far": -0.0064347474835813046}
+{"call": 26333, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccccn1", "score": -0.8629809617996216, "best_so_far": -0.0064347474835813046}
+{"call": 26334, "smiles": "Cc1occc1C(=O)NC1CCN(c2cc(F)ccc2F)CC1", "score": -0.8089168667793274, "best_so_far": -0.0064347474835813046}
+{"call": 26335, "smiles": "O=C(NC1CCN(c2cc(F)ccc2O)CC1)c1ccccc1", "score": -1.0804471969604492, "best_so_far": -0.0064347474835813046}
+{"call": 26336, "smiles": "O=C(NC1CCN(c2cc(F)ccc2Cl)CC1)c1ccccn1", "score": -0.8935728669166565, "best_so_far": -0.0064347474835813046}
+{"call": 26337, "smiles": "O=C(NC1CCN(c2cc(Cl)ccc2F)CC1)c1ccccc1", "score": -1.0062005519866943, "best_so_far": -0.0064347474835813046}
+{"call": 26338, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccccc1", "score": -0.9746487736701965, "best_so_far": -0.0064347474835813046}
+{"call": 26339, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[NH2+]C[C@H]3C)cc2)cc1", "score": -1.0688211917877197, "best_so_far": -0.0064347474835813046}
+{"call": 26340, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -0.9775818586349487, "best_so_far": -0.0064347474835813046}
+{"call": 26341, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.1133408546447754, "best_so_far": -0.0064347474835813046}
+{"call": 26342, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9994409680366516, "best_so_far": -0.0064347474835813046}
+{"call": 26343, "smiles": "CC[C@H]1CCCN1Cc1ccc(OC(C)=O)cc1", "score": -1.6314947605133057, "best_so_far": -0.0064347474835813046}
+{"call": 26344, "smiles": "Cc1ccc(CNC(=O)[C@@H]2C[C@@H]2C2CCOCC2)cc1[NH3+]", "score": -1.1927032470703125, "best_so_far": -0.0064347474835813046}
+{"call": 26345, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Br)CC2)cn1", "score": -0.9082000851631165, "best_so_far": -0.0064347474835813046}
+{"call": 26346, "smiles": "O=C1CCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2N1", "score": -0.8432723879814148, "best_so_far": -0.0064347474835813046}
+{"call": 26347, "smiles": "CC(CC(=O)O)CN1CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -1.2617679834365845, "best_so_far": -0.0064347474835813046}
+{"call": 26348, "smiles": "C[NH+]1CCN(Cc2ccc(Oc3ccc(F)cc3)cc2)CC1", "score": -1.510723352432251, "best_so_far": -0.0064347474835813046}
+{"call": 26349, "smiles": "Cc1cccc(C(=O)NC[C@H](O)Cc2cccc(Cl)c2)c1", "score": -1.3856704235076904, "best_so_far": -0.0064347474835813046}
+{"call": 26350, "smiles": "O=C(C[NH+]1CC[C@H](C2CC2)C1)NCc1cc(Br)ccc1F", "score": -0.9174019694328308, "best_so_far": -0.0064347474835813046}
+{"call": 26351, "smiles": "Cc1cc(NC(=O)N2CC[C@](F)(c3ccccc3)C2)no1", "score": -1.358801245689392, "best_so_far": -0.0064347474835813046}
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+{"call": 26355, "smiles": "Fc1ccc(C[NH+]2CCC(Cc3ccc(Br)cc3)CC2)nc1", "score": -1.0533616542816162, "best_so_far": -0.0064347474835813046}
+{"call": 26356, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.994165301322937, "best_so_far": -0.0064347474835813046}
+{"call": 26357, "smiles": "Oc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.4464575052261353, "best_so_far": -0.0064347474835813046}
+{"call": 26358, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2cccc(F)c2)CC1", "score": -0.8922359347343445, "best_so_far": -0.0064347474835813046}
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+{"call": 26367, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2857993841171265, "best_so_far": -0.0064347474835813046}
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+{"call": 26369, "smiles": "O=C(NCc1cccc(Cl)c1)c1cc2ccc(F)cc2s1", "score": -0.8615120649337769, "best_so_far": -0.0064347474835813046}
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+{"call": 26374, "smiles": "O=C(NCc1ccccc1)N[C@H]1CCC[C@H](F)C1", "score": -1.6369277238845825, "best_so_far": -0.0064347474835813046}
+{"call": 26375, "smiles": "O=C([C@H]1CCOC2(CCCCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.047516107559204, "best_so_far": -0.0064347474835813046}
+{"call": 26376, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5225948095321655, "best_so_far": -0.0064347474835813046}
+{"call": 26377, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(N)cc2)cc1", "score": -1.5312740802764893, "best_so_far": -0.0064347474835813046}
+{"call": 26378, "smiles": "O=C(Cc1ccccc1)NC[C@H](O)Cc1ccc(Br)cc1", "score": -1.4733550548553467, "best_so_far": -0.0064347474835813046}
+{"call": 26379, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.290395736694336, "best_so_far": -0.0064347474835813046}
+{"call": 26380, "smiles": "CC1(N)CCN(c2ccc(OCc3ccccc3F)cc2)C1", "score": -1.2358828783035278, "best_so_far": -0.0064347474835813046}
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+{"call": 26382, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(C)cc3)CC2)CC1", "score": -1.0746012926101685, "best_so_far": -0.0064347474835813046}
+{"call": 26383, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1606194972991943, "best_so_far": -0.0064347474835813046}
+{"call": 26384, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -0.9669576287269592, "best_so_far": -0.0064347474835813046}
+{"call": 26385, "smiles": "Cc1cc(N[C@H]2CCC[NH+](Cc3ccccc3)C2)nc(C)n1", "score": -1.1060311794281006, "best_so_far": -0.0064347474835813046}
+{"call": 26386, "smiles": "C[C@H]1CCCCN(C(=O)N[C@@H]2CCCO[C@H]2c2ccccc2)C1", "score": -1.5008864402770996, "best_so_far": -0.0064347474835813046}
+{"call": 26387, "smiles": "Cc1ccc(NC(=O)N[C@H]2CCc3cn(C)nc3C2)cc1", "score": -1.0394622087478638, "best_so_far": -0.0064347474835813046}
+{"call": 26388, "smiles": "c1ccc(-c2nnc(CNCc3cccs3)o2)cc1", "score": -1.5723206996917725, "best_so_far": -0.0064347474835813046}
+{"call": 26389, "smiles": "Cc1nocc1CNC(=O)Nc1ccc(F)cc1", "score": -1.540549874305725, "best_so_far": -0.0064347474835813046}
+{"call": 26390, "smiles": "O=C(NCc1ccc(Br)cc1)c1cc2ccc(Br)cc2s1", "score": -0.7247143983840942, "best_so_far": -0.0064347474835813046}
+{"call": 26391, "smiles": "Cc1cccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)c1", "score": -1.3432406187057495, "best_so_far": -0.0064347474835813046}
+{"call": 26392, "smiles": "Cc1ccccc1C(=O)Nc1cccc(N2CC[NH+](C)CC2)c1", "score": -1.1377710103988647, "best_so_far": -0.0064347474835813046}
+{"call": 26393, "smiles": "Fc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1", "score": -1.4154398441314697, "best_so_far": -0.0064347474835813046}
+{"call": 26394, "smiles": "Clc1ccc(-c2ccc(OCc3cccc(Cl)c3)cc2)cc1", "score": -1.149385690689087, "best_so_far": -0.0064347474835813046}
+{"call": 26395, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(CC2CCCCO2)CC1", "score": -1.084019660949707, "best_so_far": -0.0064347474835813046}
+{"call": 26396, "smiles": "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8536906838417053, "best_so_far": -0.0064347474835813046}
+{"call": 26397, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1334846019744873, "best_so_far": -0.0064347474835813046}
+{"call": 26398, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0248982906341553, "best_so_far": -0.0064347474835813046}
+{"call": 26399, "smiles": "O=C(Cc1ccc(Br)cc1F)NCc1ccc(Cl)cc1Cl", "score": -0.591618001461029, "best_so_far": -0.0064347474835813046}
+{"call": 26400, "smiles": "O=C([O-])C[NH+]1CCC(O)(COc2ccc(Br)cc2F)CC1", "score": -1.340085506439209, "best_so_far": -0.0064347474835813046}
+{"call": 26401, "smiles": "C[C@@H]1C[NH+](CC(=O)NCc2cc(Br)ccc2Cl)C[C@H](C)O1", "score": -0.9907071590423584, "best_so_far": -0.0064347474835813046}
+{"call": 26402, "smiles": "O=C(NCc1ccccc1F)[C@@H]1CC[NH+](CCCF)C1", "score": -1.4068509340286255, "best_so_far": -0.0064347474835813046}
+{"call": 26403, "smiles": "O=C(Cc1ccccc1)N1CCNCC1", "score": -1.7602672576904297, "best_so_far": -0.0064347474835813046}
+{"call": 26404, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0318551063537598, "best_so_far": -0.0064347474835813046}
+{"call": 26405, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8587875962257385, "best_so_far": -0.0064347474835813046}
+{"call": 26406, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(Br)cc3)CC2)CC1", "score": -0.9055687189102173, "best_so_far": -0.0064347474835813046}
+{"call": 26407, "smiles": "Fc1ccc(C[NH+]2CCc3ccccc3C2)c(F)c1", "score": -1.134151816368103, "best_so_far": -0.0064347474835813046}
+{"call": 26408, "smiles": "O=C(Cc1ccc(O)c(Br)c1)NCc1ccc(F)cc1F", "score": -0.8787987232208252, "best_so_far": -0.0064347474835813046}
+{"call": 26409, "smiles": "C[C@@H]1CC(OCC(=O)Cc2ccc(Cl)cc2Cl)C[C@@H](C)O1", "score": -1.0828098058700562, "best_so_far": -0.0064347474835813046}
+{"call": 26410, "smiles": "Cc1ccc(CC(=O)NCc2ccc(Br)cc2F)cc1F", "score": -0.811562180519104, "best_so_far": -0.0064347474835813046}
+{"call": 26411, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(O)cc3)ccc2o1", "score": -1.1915414333343506, "best_so_far": -0.0064347474835813046}
+{"call": 26412, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(N)cc3)oc2c1", "score": -1.2023625373840332, "best_so_far": -0.0064347474835813046}
+{"call": 26413, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2[nH]1", "score": -1.062761902809143, "best_so_far": -0.0064347474835813046}
+{"call": 26414, "smiles": "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cc1", "score": -1.1602301597595215, "best_so_far": -0.0064347474835813046}
+{"call": 26415, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -0.9124209880828857, "best_so_far": -0.0064347474835813046}
+{"call": 26416, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.107741117477417, "best_so_far": -0.0064347474835813046}
+{"call": 26417, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.074246883392334, "best_so_far": -0.0064347474835813046}
+{"call": 26418, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.148576021194458, "best_so_far": -0.0064347474835813046}
+{"call": 26419, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8733991980552673, "best_so_far": -0.0064347474835813046}
+{"call": 26420, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1Cl", "score": -0.7289424538612366, "best_so_far": -0.0064347474835813046}
+{"call": 26421, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.741277813911438, "best_so_far": -0.0064347474835813046}
+{"call": 26422, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2c(F)cccc2F)CC1", "score": -0.6327599287033081, "best_so_far": -0.0064347474835813046}
+{"call": 26423, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.109910249710083, "best_so_far": -0.0064347474835813046}
+{"call": 26424, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9016513228416443, "best_so_far": -0.0064347474835813046}
+{"call": 26425, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(Br)cc3)CC2)CC1", "score": -0.9082083106040955, "best_so_far": -0.0064347474835813046}
+{"call": 26426, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(C)cc3)CC2)CC1", "score": -1.1917212009429932, "best_so_far": -0.0064347474835813046}
+{"call": 26427, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@@H]2C1)c1cnoc1-c1ccccc1", "score": -1.131264090538025, "best_so_far": -0.0064347474835813046}
+{"call": 26428, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.9650156497955322, "best_so_far": -0.0064347474835813046}
+{"call": 26429, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0560872554779053, "best_so_far": -0.0064347474835813046}
+{"call": 26430, "smiles": "Cc1cnc(-c2ccccc2)c(C(=O)Nc2ccccc2F)c1", "score": -0.9605503678321838, "best_so_far": -0.0064347474835813046}
+{"call": 26431, "smiles": "Cc1ccc(Cl)c(CNC(=O)C[NH+]2C[C@@H](C)O[C@H](C)C2)c1", "score": -1.165041208267212, "best_so_far": -0.0064347474835813046}
+{"call": 26432, "smiles": "Cc1ccc(CC(=O)NCc2cc(Br)ccc2F)c(F)c1", "score": -0.9135280847549438, "best_so_far": -0.0064347474835813046}
+{"call": 26433, "smiles": "O=C(C[NH+]1CCc2ccccc2C1)NCc1cc(F)ccc1F", "score": -1.0483660697937012, "best_so_far": -0.0064347474835813046}
+{"call": 26434, "smiles": "O=C(Cc1cc(F)cc(F)c1)NCc1cc(Br)ccc1O", "score": -0.8738675117492676, "best_so_far": -0.0064347474835813046}
+{"call": 26435, "smiles": "O=C(c1ccc(Cl)nc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.7905016541481018, "best_so_far": -0.0064347474835813046}
+{"call": 26436, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0259933471679688, "best_so_far": -0.0064347474835813046}
+{"call": 26437, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0402477979660034, "best_so_far": -0.0064347474835813046}
+{"call": 26438, "smiles": "O=C(c1cccc(F)c1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.945564866065979, "best_so_far": -0.0064347474835813046}
+{"call": 26439, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.7297520637512207, "best_so_far": -0.0064347474835813046}
+{"call": 26440, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.6695553064346313, "best_so_far": -0.0064347474835813046}
+{"call": 26441, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6494556665420532, "best_so_far": -0.0064347474835813046}
+{"call": 26442, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.7318332195281982, "best_so_far": -0.0064347474835813046}
+{"call": 26443, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.8000256419181824, "best_so_far": -0.0064347474835813046}
+{"call": 26444, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8735789060592651, "best_so_far": -0.0064347474835813046}
+{"call": 26445, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.8913592100143433, "best_so_far": -0.0064347474835813046}
+{"call": 26446, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.871780276298523, "best_so_far": -0.0064347474835813046}
+{"call": 26447, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7640127539634705, "best_so_far": -0.0064347474835813046}
+{"call": 26448, "smiles": "Cc1cc(N)ccc1N1CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -0.8207516670227051, "best_so_far": -0.0064347474835813046}
+{"call": 26449, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.6695880889892578, "best_so_far": -0.0064347474835813046}
+{"call": 26450, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(F)cc3F)CC2)cc1", "score": -0.8533687591552734, "best_so_far": -0.0064347474835813046}
+{"call": 26451, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "score": -1.1045070886611938, "best_so_far": -0.0064347474835813046}
+{"call": 26452, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3O)CC2)cc1", "score": -1.2055319547653198, "best_so_far": -0.0064347474835813046}
+{"call": 26453, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3O)CC2)cn1", "score": -1.10680091381073, "best_so_far": -0.0064347474835813046}
+{"call": 26454, "smiles": "O=C(c1cccc(F)c1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.1408087015151978, "best_so_far": -0.0064347474835813046}
+{"call": 26455, "smiles": "Cc1ccc(CC(=O)NCc2ccc(Cl)cc2Cl)cc1F", "score": -0.8573313355445862, "best_so_far": -0.0064347474835813046}
+{"call": 26456, "smiles": "O=C(Cc1ccc(F)c(Br)c1)NCc1ccc(F)cc1Cl", "score": -0.6654910445213318, "best_so_far": -0.0064347474835813046}
+{"call": 26457, "smiles": "O=C(Cc1ccc(F)cc1F)NCc1ccc(Cl)cc1F", "score": -0.8663681149482727, "best_so_far": -0.0064347474835813046}
+{"call": 26458, "smiles": "O=C(Cc1cc(F)ccc1F)NCc1ccc(F)cc1Br", "score": -0.7170047760009766, "best_so_far": -0.0064347474835813046}
+{"call": 26459, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6026124954223633, "best_so_far": -0.0064347474835813046}
+{"call": 26460, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.8916327357292175, "best_so_far": -0.0064347474835813046}
+{"call": 26461, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352336049079895, "best_so_far": -0.0064347474835813046}
+{"call": 26462, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6630579233169556, "best_so_far": -0.0064347474835813046}
+{"call": 26463, "smiles": "O=C(Cc1ccc(F)c(F)c1)NCc1cc(Br)ccc1Cl", "score": -0.6991942524909973, "best_so_far": -0.0064347474835813046}
+{"call": 26464, "smiles": "Cc1ccc(Cl)c(CNC(=O)Cc2ccc(Br)c(F)c2)c1", "score": -0.7444589138031006, "best_so_far": -0.0064347474835813046}
+{"call": 26465, "smiles": "Cc1ccc(CC(=O)NCc2cc(Br)ccc2C)cc1C", "score": -1.0361121892929077, "best_so_far": -0.0064347474835813046}
+{"call": 26466, "smiles": "O=C(Cc1ccc(F)c(F)c1)NCc1cc(Cl)ccc1F", "score": -0.789915919303894, "best_so_far": -0.0064347474835813046}
+{"call": 26467, "smiles": "Cc1ccc(CNC(=O)Cc2ccc(Br)cc2F)c(O)c1", "score": -1.052675485610962, "best_so_far": -0.0064347474835813046}
+{"call": 26468, "smiles": "Cc1ccc(CNC(=O)Cc2cc(F)ccc2F)c(C)c1", "score": -0.9643446803092957, "best_so_far": -0.0064347474835813046}
+{"call": 26469, "smiles": "O=C(C[NH+]1CCc2ccccc2C1)NCc1ccc(Cl)cc1Cl", "score": -0.8015782833099365, "best_so_far": -0.0064347474835813046}
+{"call": 26470, "smiles": "O=C(Cc1ccc(F)c(F)c1)NCc1ccc(O)cc1F", "score": -1.0597925186157227, "best_so_far": -0.0064347474835813046}
+{"call": 26471, "smiles": "Cc1cnc(NCc2ccc(F)cc2)c(-c2ccccc2)n1", "score": -0.9828698039054871, "best_so_far": -0.0064347474835813046}
+{"call": 26472, "smiles": "O=C(c1ccc2cc(Br)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4444573223590851, "best_so_far": -0.0064347474835813046}
+{"call": 26473, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Br", "score": -0.8616582751274109, "best_so_far": -0.0064347474835813046}
+{"call": 26474, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885313272476196, "best_so_far": -0.0064347474835813046}
+{"call": 26475, "smiles": "Cc1c(C(=O)Nc2ccccc2F)cnn1-c1ccc(F)cc1", "score": -0.7989236116409302, "best_so_far": -0.0064347474835813046}
+{"call": 26476, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1906776428222656, "best_so_far": -0.0064347474835813046}
+{"call": 26477, "smiles": "Cc1cnccc1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.042594313621521, "best_so_far": -0.0064347474835813046}
+{"call": 26478, "smiles": "CC1(C)CCC[C@@H]1CNC(=O)c1ccc2c(c1)CCCN2", "score": -1.0367165803909302, "best_so_far": -0.0064347474835813046}
+{"call": 26479, "smiles": "Cc1ccc(C(C)(C)C(=O)NCC[NH+]2CCOCC2)cc1", "score": -1.5316323041915894, "best_so_far": -0.0064347474835813046}
+{"call": 26480, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.1331514120101929, "best_so_far": -0.0064347474835813046}
+{"call": 26481, "smiles": "O=C(Nc1cc(F)ccc1Cl)N1CCCC[C@H]1c1ccccc1", "score": -0.8786983489990234, "best_so_far": -0.0064347474835813046}
+{"call": 26482, "smiles": "Cc1cccc(C[NH+]2CCN(C(=O)[C@H]3CCCC[NH+]3C)CC2)c1", "score": -1.1575908660888672, "best_so_far": -0.0064347474835813046}
+{"call": 26483, "smiles": "C[C@@H](C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1)S(C)(=O)=O", "score": -1.2549731731414795, "best_so_far": -0.0064347474835813046}
+{"call": 26484, "smiles": "Cc1ccc(N2CC[NH+](CC(=O)Nc3ccccc3)CC2)cc1", "score": -1.4766099452972412, "best_so_far": -0.0064347474835813046}
+{"call": 26485, "smiles": "CC(C)[C@](C)(O)CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.1324585676193237, "best_so_far": -0.0064347474835813046}
+{"call": 26486, "smiles": "O=C(C(O)=NCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.077878475189209, "best_so_far": -0.0064347474835813046}
+{"call": 26487, "smiles": "Cc1cc(C(=O)NC2(c3ccc(Cl)cc3)CCCC2)no1", "score": -1.222698450088501, "best_so_far": -0.0064347474835813046}
+{"call": 26488, "smiles": "c1ccc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0850496292114258, "best_so_far": -0.0064347474835813046}
+{"call": 26489, "smiles": "O=C(C[NH+]1CCO[C@H](c2ccccc2)C1)Nc1ccc([O-])cc1", "score": -1.498177409172058, "best_so_far": -0.0064347474835813046}
+{"call": 26490, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2o1", "score": -1.0182243585586548, "best_so_far": -0.0064347474835813046}
+{"call": 26491, "smiles": "CC1(C)CN(C(=O)NC[C@@H]2C[C@H]2C2CCOCC2)CCO1", "score": -1.529676914215088, "best_so_far": -0.0064347474835813046}
+{"call": 26492, "smiles": "Brc1ccc(C[NH+]2CCN(Cc3cccc(Br)c3)CC2)cc1", "score": -1.0923372507095337, "best_so_far": -0.0064347474835813046}
+{"call": 26493, "smiles": "O=C(c1ccccc1Cl)N1CCC(Cc2cccc(F)c2)CC1", "score": -0.9250829815864563, "best_so_far": -0.0064347474835813046}
+{"call": 26494, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.5171003341674805, "best_so_far": -0.0064347474835813046}
+{"call": 26495, "smiles": "O=C([C@@H]1CCCN1C(=O)c1ccc(F)cc1)N1CCCCC1", "score": -1.169240117073059, "best_so_far": -0.0064347474835813046}
+{"call": 26496, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1358872652053833, "best_so_far": -0.0064347474835813046}
+{"call": 26497, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.084342122077942, "best_so_far": -0.0064347474835813046}
+{"call": 26498, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2761913537979126, "best_so_far": -0.0064347474835813046}
+{"call": 26499, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2004104852676392, "best_so_far": -0.0064347474835813046}
+{"call": 26500, "smiles": "O=C(OCc1ccccc1)c1ccc(O)c([N+](=O)[O-])c1", "score": -1.5530946254730225, "best_so_far": -0.0064347474835813046}
+{"call": 26501, "smiles": "CC(N)C(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1", "score": -1.072914481163025, "best_so_far": -0.0064347474835813046}
+{"call": 26502, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.151543140411377, "best_so_far": -0.0064347474835813046}
+{"call": 26503, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.084663987159729, "best_so_far": -0.0064347474835813046}
+{"call": 26504, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0203828811645508, "best_so_far": -0.0064347474835813046}
+{"call": 26505, "smiles": "CCN1CCN(C(=O)c2ccc(-c3ccc(Br)cc3)nc2)CC1", "score": -0.848787784576416, "best_so_far": -0.0064347474835813046}
+{"call": 26506, "smiles": "O=C1CCCN1CC1CCN(C(=O)c2ccc(I)cc2)CC1", "score": -0.977622389793396, "best_so_far": -0.0064347474835813046}
+{"call": 26507, "smiles": "O=C(N[C@@H]1C[NH2+]CC[C@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.9202052354812622, "best_so_far": -0.0064347474835813046}
+{"call": 26508, "smiles": "O=C(NCC(O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.268003225326538, "best_so_far": -0.0064347474835813046}
+{"call": 26509, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1703636646270752, "best_so_far": -0.0064347474835813046}
+{"call": 26510, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)n1", "score": -1.0076168775558472, "best_so_far": -0.0064347474835813046}
+{"call": 26511, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(O)c1", "score": -1.2472139596939087, "best_so_far": -0.0064347474835813046}
+{"call": 26512, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700101852416992, "best_so_far": -0.0064347474835813046}
+{"call": 26513, "smiles": "O=C(CN1CCN(c2ccccc2)C1=O)Nc1ccccc1", "score": -1.5044001340866089, "best_so_far": -0.0064347474835813046}
+{"call": 26514, "smiles": "Nc1ccccc1CC(=O)N[C@@H]1CCC[C@@H](c2ccccc2)C1", "score": -1.4051837921142578, "best_so_far": -0.0064347474835813046}
+{"call": 26515, "smiles": "CN(C)c1cc(C(=O)N2CCCC[C@@H]2c2ccccc2)ccn1", "score": -1.0024051666259766, "best_so_far": -0.0064347474835813046}
+{"call": 26516, "smiles": "O=C(c1ccco1)[C@H]1CCCCN1C(=O)Cc1ccccc1", "score": -1.475083827972412, "best_so_far": -0.0064347474835813046}
+{"call": 26517, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccco1)c1ccc2[nH]ccc2c1", "score": -1.1042938232421875, "best_so_far": -0.0064347474835813046}
+{"call": 26518, "smiles": "Cc1ccc(C(=O)[C@H]2CCCCN2C(=O)c2cccs2)cc1", "score": -1.0802392959594727, "best_so_far": -0.0064347474835813046}
+{"call": 26519, "smiles": "Cc1ccc(C(=O)N[C@@H](C)Cc2ccc(Br)cc2)c(C)c1", "score": -1.0356277227401733, "best_so_far": -0.0064347474835813046}
+{"call": 26520, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9748412370681763, "best_so_far": -0.0064347474835813046}
+{"call": 26521, "smiles": "O=C(N[C@H]1CC12CCC2)c1cc(-c2ccc(Br)cc2)[nH]n1", "score": -0.9301775097846985, "best_so_far": -0.0064347474835813046}
+{"call": 26522, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3300670385360718, "best_so_far": -0.0064347474835813046}
+{"call": 26523, "smiles": "C[C@H]1CCC[C@H](NC(=O)N2CCC(CC(F)(F)F)CC2)C1", "score": -0.9959767460823059, "best_so_far": -0.0064347474835813046}
+{"call": 26524, "smiles": "CC(C)(O)C1CCN(C(=O)Nc2cc(F)ccc2F)CC1", "score": -1.0294160842895508, "best_so_far": -0.0064347474835813046}
+{"call": 26525, "smiles": "O=C(c1ccccn1)N1CCC(Oc2ccc(F)cc2F)CC1", "score": -0.9803537726402283, "best_so_far": -0.0064347474835813046}
+{"call": 26526, "smiles": "Nc1ccccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.1017792224884033, "best_so_far": -0.0064347474835813046}
+{"call": 26527, "smiles": "Fc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1I", "score": -1.1429178714752197, "best_so_far": -0.0064347474835813046}
+{"call": 26528, "smiles": "O=C(NCc1ccccc1)Nc1ccc(F)cc1", "score": -1.661120891571045, "best_so_far": -0.0064347474835813046}
+{"call": 26529, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@H](C)O1", "score": -1.5049538612365723, "best_so_far": -0.0064347474835813046}
+{"call": 26530, "smiles": "c1ccc(COc2nc3ccccc3nc2-c2ccccc2)cc1", "score": -1.045359492301941, "best_so_far": -0.0064347474835813046}
+{"call": 26531, "smiles": "Cc1nc2c(C(=O)NCc3ccc(F)cc3)cccc2[nH]1", "score": -0.9068387746810913, "best_so_far": -0.0064347474835813046}
+{"call": 26532, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2c(c1)OCCO2", "score": -1.427339792251587, "best_so_far": -0.0064347474835813046}
+{"call": 26533, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.4571030139923096, "best_so_far": -0.0064347474835813046}
+{"call": 26534, "smiles": "Cc1ccc2[nH]c(C(=O)NCc3cccc(N)c3)cc2c1", "score": -1.247403621673584, "best_so_far": -0.0064347474835813046}
+{"call": 26535, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8823907375335693, "best_so_far": -0.0064347474835813046}
+{"call": 26536, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0223296880722046, "best_so_far": -0.0064347474835813046}
+{"call": 26537, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.528010368347168, "best_so_far": -0.0064347474835813046}
+{"call": 26538, "smiles": "O=C(c1cccc2ccc(O)cc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6546737551689148, "best_so_far": -0.0064347474835813046}
+{"call": 26539, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "score": -0.8764250874519348, "best_so_far": -0.0064347474835813046}
+{"call": 26540, "smiles": "Cc1ccc(CNC(=O)c2cnn3ccc(Br)nc23)cn1", "score": -0.6626426577568054, "best_so_far": -0.0064347474835813046}
+{"call": 26541, "smiles": "Cc1ccc2[nH+]cc(C(=O)NCc3ccc(Br)cc3)n2c1", "score": -1.0350631475448608, "best_so_far": -0.0064347474835813046}
+{"call": 26542, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2s1", "score": -0.7935693264007568, "best_so_far": -0.0064347474835813046}
+{"call": 26543, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9644520282745361, "best_so_far": -0.0064347474835813046}
+{"call": 26544, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "score": -1.4732651710510254, "best_so_far": -0.0064347474835813046}
+{"call": 26545, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2798203229904175, "best_so_far": -0.0064347474835813046}
+{"call": 26546, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.1394726037979126, "best_so_far": -0.0064347474835813046}
+{"call": 26547, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.0069096088409424, "best_so_far": -0.0064347474835813046}
+{"call": 26548, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9608215093612671, "best_so_far": -0.0064347474835813046}
+{"call": 26549, "smiles": "[NH3+]c1cccnc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8799233436584473, "best_so_far": -0.0064347474835813046}
+{"call": 26550, "smiles": "O=C(N[C@H]1CCC[C@H](O)C1)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -1.0443613529205322, "best_so_far": -0.0064347474835813046}
+{"call": 26551, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1679234504699707, "best_so_far": -0.0064347474835813046}
+{"call": 26552, "smiles": "Nc1ncccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8303457498550415, "best_so_far": -0.0064347474835813046}
+{"call": 26553, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1356879472732544, "best_so_far": -0.0064347474835813046}
+{"call": 26554, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.273297905921936, "best_so_far": -0.0064347474835813046}
+{"call": 26555, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.6737477779388428, "best_so_far": -0.0064347474835813046}
+{"call": 26556, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1470947265625, "best_so_far": -0.0064347474835813046}
+{"call": 26557, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9910193085670471, "best_so_far": -0.0064347474835813046}
+{"call": 26558, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0208247900009155, "best_so_far": -0.0064347474835813046}
+{"call": 26559, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3Cl)CC2)cc1", "score": -1.0801990032196045, "best_so_far": -0.0064347474835813046}
+{"call": 26560, "smiles": "O=C(c1ccc(F)nc1)N1CCC(Oc2ccccc2F)CC1", "score": -0.9828478693962097, "best_so_far": -0.0064347474835813046}
+{"call": 26561, "smiles": "O=C(c1cccc(F)n1)N1CCC(Oc2ccccc2Cl)CC1", "score": -0.8525288105010986, "best_so_far": -0.0064347474835813046}
+{"call": 26562, "smiles": "Nc1cccc(C(=O)N2CCC(Oc3ccccc3F)CC2)c1", "score": -1.0960105657577515, "best_so_far": -0.0064347474835813046}
+{"call": 26563, "smiles": "CC(C)(O)CC1CCN(C(=O)Nc2cccc(Br)c2)CC1", "score": -1.3250126838684082, "best_so_far": -0.0064347474835813046}
+{"call": 26564, "smiles": "O=C(N[C@H]1CCC[C@@H](O)C1)N1CCC(CC(F)(F)F)CC1", "score": -1.0859456062316895, "best_so_far": -0.0064347474835813046}
+{"call": 26565, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)N2CCC(CC(F)(F)F)CC2)C1", "score": -0.9819523692131042, "best_so_far": -0.0064347474835813046}
+{"call": 26566, "smiles": "O=C(Nc1ccc(F)nc1)N1CCC(CC(F)(F)F)CC1", "score": -1.0467429161071777, "best_so_far": -0.0064347474835813046}
+{"call": 26567, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.6157819032669067, "best_so_far": -0.0064347474835813046}
+{"call": 26568, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.42125019431114197, "best_so_far": -0.0064347474835813046}
+{"call": 26569, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5271152853965759, "best_so_far": -0.0064347474835813046}
+{"call": 26570, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8291239142417908, "best_so_far": -0.0064347474835813046}
+{"call": 26571, "smiles": "O=C(c1cccc2ccc(F)cc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5505772233009338, "best_so_far": -0.0064347474835813046}
+{"call": 26572, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2n1", "score": -0.49790945649147034, "best_so_far": -0.0064347474835813046}
+{"call": 26573, "smiles": "O=C(c1cccc2nc(Cl)ccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.35014280676841736, "best_so_far": -0.0064347474835813046}
+{"call": 26574, "smiles": "O=C(c1cccc2ccc(F)cc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5505579113960266, "best_so_far": -0.0064347474835813046}
+{"call": 26575, "smiles": "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)cn1", "score": -1.020597219467163, "best_so_far": -0.0064347474835813046}
+{"call": 26576, "smiles": "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)cn1", "score": -1.0205986499786377, "best_so_far": -0.0064347474835813046}
+{"call": 26577, "smiles": "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)cn1", "score": -1.0278328657150269, "best_so_far": -0.0064347474835813046}
+{"call": 26578, "smiles": "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)cn1", "score": -1.1377424001693726, "best_so_far": -0.0064347474835813046}
+{"call": 26579, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2cc(Cl)ccc2s1", "score": -0.797545850276947, "best_so_far": -0.0064347474835813046}
+{"call": 26580, "smiles": "O=C(NCc1ccc(Br)cc1)c1cc2ccc(F)cc2s1", "score": -0.8076580166816711, "best_so_far": -0.0064347474835813046}
+{"call": 26581, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2cc(F)ccc2s1", "score": -0.92578125, "best_so_far": -0.0064347474835813046}
+{"call": 26582, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2cc(Cl)ccc2s1", "score": -0.9777452945709229, "best_so_far": -0.0064347474835813046}
+{"call": 26583, "smiles": "O=C(NC1CCC(c2ccc(O)cc2)CC1)c1ccccc1I", "score": -0.9244326949119568, "best_so_far": -0.0064347474835813046}
+{"call": 26584, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8716895580291748, "best_so_far": -0.0064347474835813046}
+{"call": 26585, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0700002908706665, "best_so_far": -0.0064347474835813046}
+{"call": 26586, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1cccnc1F", "score": -0.8654911518096924, "best_so_far": -0.0064347474835813046}
+{"call": 26587, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3F)CC2)nn1", "score": -0.9250182509422302, "best_so_far": -0.0064347474835813046}
+{"call": 26588, "smiles": "Nc1ccccc1OC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0642759799957275, "best_so_far": -0.0064347474835813046}
+{"call": 26589, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2F)CC1", "score": -1.1944012641906738, "best_so_far": -0.0064347474835813046}
+{"call": 26590, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2Cl)CC1", "score": -1.0092114210128784, "best_so_far": -0.0064347474835813046}
+{"call": 26591, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2o1", "score": -0.955227255821228, "best_so_far": -0.0064347474835813046}
+{"call": 26592, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2nc(O)[nH]c2c1", "score": -1.0633208751678467, "best_so_far": -0.0064347474835813046}
+{"call": 26593, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2o1", "score": -1.0902409553527832, "best_so_far": -0.0064347474835813046}
+{"call": 26594, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "score": -0.9906010627746582, "best_so_far": -0.0064347474835813046}
+{"call": 26595, "smiles": "Cc1cccnc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Br)cc1", "score": -0.789714515209198, "best_so_far": -0.0064347474835813046}
+{"call": 26596, "smiles": "Cc1nnccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8474880456924438, "best_so_far": -0.0064347474835813046}
+{"call": 26597, "smiles": "Nc1cccnc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9293386340141296, "best_so_far": -0.0064347474835813046}
+{"call": 26598, "smiles": "Cc1cnccc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0013906955718994, "best_so_far": -0.0064347474835813046}
+{"call": 26599, "smiles": "Nc1ccc(C(=O)NCC(=O)c2cccc(Cl)c2)cc1", "score": -1.2510769367218018, "best_so_far": -0.0064347474835813046}
+{"call": 26600, "smiles": "CC1CN(C(=O)NCC(=O)c2ccccc2)CC(C)S1", "score": -1.286716103553772, "best_so_far": -0.0064347474835813046}
+{"call": 26601, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.8319754600524902, "best_so_far": -0.0064347474835813046}
+{"call": 26602, "smiles": "Cc1ccc(-c2ccc(C(=O)Nc3cnccc3C)cc2)cc1", "score": -1.1600925922393799, "best_so_far": -0.0064347474835813046}
+{"call": 26603, "smiles": "Nc1ccc(C(=O)NCCc2ccc(F)cc2F)cc1Cl", "score": -0.7311317920684814, "best_so_far": -0.0064347474835813046}
+{"call": 26604, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2o1", "score": -1.1008774042129517, "best_so_far": -0.0064347474835813046}
+{"call": 26605, "smiles": "CCc1ccccc1C(=O)N1CCCC[C@H]1c1ccc(N)cc1", "score": -0.9696983695030212, "best_so_far": -0.0064347474835813046}
+{"call": 26606, "smiles": "Nc1ccc(-c2ccc(NCc3ccc([O-])cc3)cc2)cc1", "score": -1.3335117101669312, "best_so_far": -0.0064347474835813046}
+{"call": 26607, "smiles": "Cc1cc(Br)ccc1OCc1noc(-c2ccc(O)cc2)n1", "score": -1.071122169494629, "best_so_far": -0.0064347474835813046}
+{"call": 26608, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N[C@H]1CCC[NH+](C)C1", "score": -0.5951437950134277, "best_so_far": -0.0064347474835813046}
+{"call": 26609, "smiles": "O=C(COCc1ccccc1)N1CCC2(CCOCC2)C1", "score": -1.634813904762268, "best_so_far": -0.0064347474835813046}
+{"call": 26610, "smiles": "Nc1ccc(N2CCC(COc3ccc(Cl)cc3)CC2)cc1", "score": -1.1999231576919556, "best_so_far": -0.0064347474835813046}
+{"call": 26611, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CCC(C[NH+]2CCCC2)CC1", "score": -1.1177482604980469, "best_so_far": -0.0064347474835813046}
+{"call": 26612, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.1420201063156128, "best_so_far": -0.0064347474835813046}
+{"call": 26613, "smiles": "COc1ccc(C(=O)N2CCC[C@@H](c3ccc(Br)cc3)C2)cc1", "score": -1.0841351747512817, "best_so_far": -0.0064347474835813046}
+{"call": 26614, "smiles": "CN1CC[C@H](NC(=O)[C@@H]2CCCN(c3ccccc3)C2)C1=O", "score": -1.1357976198196411, "best_so_far": -0.0064347474835813046}
+{"call": 26615, "smiles": "Cc1nc(C)c(CNC(=O)N2CCC3(CCCO3)CC2)o1", "score": -1.3486478328704834, "best_so_far": -0.0064347474835813046}
+{"call": 26616, "smiles": "N#Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(Br)cc3)CC2)o1", "score": -1.0541603565216064, "best_so_far": -0.0064347474835813046}
+{"call": 26617, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccsc3)CC2)cc1", "score": -1.1638100147247314, "best_so_far": -0.0064347474835813046}
+{"call": 26618, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(F)c(Br)c2)CC1", "score": -0.8827210068702698, "best_so_far": -0.0064347474835813046}
+{"call": 26619, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.9379540085792542, "best_so_far": -0.0064347474835813046}
+{"call": 26620, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.5993424654006958, "best_so_far": -0.0064347474835813046}
+{"call": 26621, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCOC2=O)cc1", "score": -1.1790716648101807, "best_so_far": -0.0064347474835813046}
+{"call": 26622, "smiles": "CCc1ccc(C(=O)N2CCN(CCCC(=O)O)CC2)cc1", "score": -1.447018027305603, "best_so_far": -0.0064347474835813046}
+{"call": 26623, "smiles": "Cc1nsc(NC(=O)[C@@H]2CCN(c3cccc(Cl)c3)C2)n1", "score": -0.7233356833457947, "best_so_far": -0.0064347474835813046}
+{"call": 26624, "smiles": "O=C(NCc1ccc(Br)cn1)NC1CCCCC1", "score": -1.4976072311401367, "best_so_far": -0.0064347474835813046}
+{"call": 26625, "smiles": "O=C(NCc1cc2ccc(F)cc2o1)c1ccc(Br)cc1", "score": -1.013339877128601, "best_so_far": -0.0064347474835813046}
+{"call": 26626, "smiles": "C[C@H]1C[C@H](C(=O)N2CCC[NH+](Cc3ccccc3)CC2)CCO1", "score": -1.4817527532577515, "best_so_far": -0.0064347474835813046}
+{"call": 26627, "smiles": "Cc1ccc(N2CCC(COc3ccc(F)cc3)CC2)cc1", "score": -1.3246372938156128, "best_so_far": -0.0064347474835813046}
+{"call": 26628, "smiles": "Fc1cc(CNC2CCCN(c3ccccc3)C2)ccc1Br", "score": -0.9686597585678101, "best_so_far": -0.0064347474835813046}
+{"call": 26629, "smiles": "CC1CC[NH+](CC(=O)NC[C@@H](O)c2ccc(Br)cc2)CC1", "score": -1.3197252750396729, "best_so_far": -0.0064347474835813046}
+{"call": 26630, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1nc2ccccc2o1", "score": -1.3658283948898315, "best_so_far": -0.0064347474835813046}
+{"call": 26631, "smiles": "Cc1ccc(F)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1", "score": -1.1232489347457886, "best_so_far": -0.0064347474835813046}
+{"call": 26632, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9348121881484985, "best_so_far": -0.0064347474835813046}
+{"call": 26633, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9748110771179199, "best_so_far": -0.0064347474835813046}
+{"call": 26634, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC[C@@H](Cc2ccccc2)C1", "score": -1.1773732900619507, "best_so_far": -0.0064347474835813046}
+{"call": 26635, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9540891051292419, "best_so_far": -0.0064347474835813046}
+{"call": 26636, "smiles": "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(F)cc1", "score": -1.3723299503326416, "best_so_far": -0.0064347474835813046}
+{"call": 26637, "smiles": "Cc1oc(CNC2CCCCCC2)cc1-c1ccc(Cl)cc1", "score": -1.1756932735443115, "best_so_far": -0.0064347474835813046}
+{"call": 26638, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.223770260810852, "best_so_far": -0.0064347474835813046}
+{"call": 26639, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2356094121932983, "best_so_far": -0.0064347474835813046}
+{"call": 26640, "smiles": "O=C(NCc1cccc(F)c1)N1CCOC2(CCCC2)C1", "score": -1.5993610620498657, "best_so_far": -0.0064347474835813046}
+{"call": 26641, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2cccc(Br)c2)CC1", "score": -0.8054847717285156, "best_so_far": -0.0064347474835813046}
+{"call": 26642, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1052606105804443, "best_so_far": -0.0064347474835813046}
+{"call": 26643, "smiles": "Cc1cc(F)ccc1CNC(=O)c1ccc2c(c1)OCO2", "score": -1.0802596807479858, "best_so_far": -0.0064347474835813046}
+{"call": 26644, "smiles": "O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)CCO2", "score": -0.9810025691986084, "best_so_far": -0.0064347474835813046}
+{"call": 26645, "smiles": "C[C@H](NC(=O)Cc1ccc(F)cc1Cl)c1ccc(Cl)cc1", "score": -0.8033801913261414, "best_so_far": -0.0064347474835813046}
+{"call": 26646, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(O)cc1Cl", "score": -0.9141290187835693, "best_so_far": -0.0064347474835813046}
+{"call": 26647, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8741334080696106, "best_so_far": -0.0064347474835813046}
+{"call": 26648, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -1.1760622262954712, "best_so_far": -0.0064347474835813046}
+{"call": 26649, "smiles": "CC(C)(O)C1CCN(C(=O)Nc2ccc(Br)cc2F)CC1", "score": -0.8603366017341614, "best_so_far": -0.0064347474835813046}
+{"call": 26650, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.928763747215271, "best_so_far": -0.0064347474835813046}
+{"call": 26651, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cc2cccnc2o1", "score": -0.9799368381500244, "best_so_far": -0.0064347474835813046}
+{"call": 26652, "smiles": "C[C@H]1Cc2cc(NC(=O)Cc3ccc(F)c(F)c3)ccc2O1", "score": -0.9269704818725586, "best_so_far": -0.0064347474835813046}
+{"call": 26653, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)c1ccc2[nH]ccc2c1", "score": -0.9037728905677795, "best_so_far": -0.0064347474835813046}
+{"call": 26654, "smiles": "Cc1ccc(CCCNC(=O)[C@H]2CCC[NH+](C)C2)cc1Br", "score": -1.0785003900527954, "best_so_far": -0.0064347474835813046}
+{"call": 26655, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.096794605255127, "best_so_far": -0.0064347474835813046}
+{"call": 26656, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8162136673927307, "best_so_far": -0.0064347474835813046}
+{"call": 26657, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC([NH+]2CCCCC2)CC1", "score": -0.6858615875244141, "best_so_far": -0.0064347474835813046}
+{"call": 26658, "smiles": "CN1CC[C@H](NC(=O)c2ccc(C3CCCCC3)cc2)C1=O", "score": -1.1117905378341675, "best_so_far": -0.0064347474835813046}
+{"call": 26659, "smiles": "COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1F", "score": -1.1602058410644531, "best_so_far": -0.0064347474835813046}
+{"call": 26660, "smiles": "COc1ccccc1N1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.9386847615242004, "best_so_far": -0.0064347474835813046}
+{"call": 26661, "smiles": "[NH3+][C@H](CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)c1ccccc1", "score": -0.736695408821106, "best_so_far": -0.0064347474835813046}
+{"call": 26662, "smiles": "Oc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1Cl", "score": -1.316507339477539, "best_so_far": -0.0064347474835813046}
+{"call": 26663, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(NC2CCCCC2)CC1", "score": -0.8561375141143799, "best_so_far": -0.0064347474835813046}
+{"call": 26664, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.8398773074150085, "best_so_far": -0.0064347474835813046}
+{"call": 26665, "smiles": "Cc1cc(O)ccc1NC(=O)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -1.2091864347457886, "best_so_far": -0.0064347474835813046}
+{"call": 26666, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8224210143089294, "best_so_far": -0.0064347474835813046}
+{"call": 26667, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.222693920135498, "best_so_far": -0.0064347474835813046}
+{"call": 26668, "smiles": "COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1Br", "score": -0.9518029689788818, "best_so_far": -0.0064347474835813046}
+{"call": 26669, "smiles": "Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.2172338962554932, "best_so_far": -0.0064347474835813046}
+{"call": 26670, "smiles": "Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.051066279411316, "best_so_far": -0.0064347474835813046}
+{"call": 26671, "smiles": "O=C(Cc1ccc(F)cc1F)NCc1ccc(F)cc1Br", "score": -0.7439034581184387, "best_so_far": -0.0064347474835813046}
+{"call": 26672, "smiles": "O=C(Cc1ccc(F)cc1F)NCc1ccc(Br)cc1O", "score": -0.8590268492698669, "best_so_far": -0.0064347474835813046}
+{"call": 26673, "smiles": "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Br)cc1F", "score": -0.5896046161651611, "best_so_far": -0.0064347474835813046}
+{"call": 26674, "smiles": "O=C(Cc1ccc(F)cc1Cl)NCC(=O)c1ccco1", "score": -1.2581212520599365, "best_so_far": -0.0064347474835813046}
+{"call": 26675, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@H]1c1cccc(F)c1)c1ccccc1F", "score": -0.8710178136825562, "best_so_far": -0.0064347474835813046}
+{"call": 26676, "smiles": "Cc1cccc(NC(=O)N2CCN(c3ccccc3F)CC2)c1", "score": -1.0666868686676025, "best_so_far": -0.0064347474835813046}
+{"call": 26677, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.8991584181785583, "best_so_far": -0.0064347474835813046}
+{"call": 26678, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(N)c2)CC1", "score": -1.0531774759292603, "best_so_far": -0.0064347474835813046}
+{"call": 26679, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(O)ccc1F", "score": -1.0021836757659912, "best_so_far": -0.0064347474835813046}
+{"call": 26680, "smiles": "Cc1ccc(Cl)cc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9073737859725952, "best_so_far": -0.0064347474835813046}
+{"call": 26681, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.9139227867126465, "best_so_far": -0.0064347474835813046}
+{"call": 26682, "smiles": "Nc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9849766492843628, "best_so_far": -0.0064347474835813046}
+{"call": 26683, "smiles": "CC(C)(O)C[NH+]1CCN(C(=O)Nc2ccc(Cl)nc2)CC1", "score": -1.188233733177185, "best_so_far": -0.0064347474835813046}
+{"call": 26684, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2C)CC1", "score": -0.994321882724762, "best_so_far": -0.0064347474835813046}
+{"call": 26685, "smiles": "CC(C)(C)[NH+]1CCC(C(=O)Nc2ccc(Br)nc2F)CC1", "score": -0.5737857222557068, "best_so_far": -0.0064347474835813046}
+{"call": 26686, "smiles": "Cc1ccc(NC(=O)N2CCN(C(C)(C)C)CC2)c(F)c1", "score": -0.9411743879318237, "best_so_far": -0.0064347474835813046}
+{"call": 26687, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.013861894607544, "best_so_far": -0.0064347474835813046}
+{"call": 26688, "smiles": "O=C(CC1COc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9392918348312378, "best_so_far": -0.0064347474835813046}
+{"call": 26689, "smiles": "O=C(CC1CCc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.8636943697929382, "best_so_far": -0.0064347474835813046}
+{"call": 26690, "smiles": "O=C(C1CCCc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.7540735602378845, "best_so_far": -0.0064347474835813046}
+{"call": 26691, "smiles": "Cc1cc(Cl)ccc1C(=O)NCCc1ccc(F)c(F)c1", "score": -0.8082850575447083, "best_so_far": -0.0064347474835813046}
+{"call": 26692, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2nncn2c1", "score": -0.9597514271736145, "best_so_far": -0.0064347474835813046}
+{"call": 26693, "smiles": "CC1(O)CCN(C(=O)NCc2ccc(F)c(Br)c2)C1", "score": -1.2240750789642334, "best_so_far": -0.0064347474835813046}
+{"call": 26694, "smiles": "Cc1ccc(CNC(=O)N2CCc3sccc3C2)cc1O", "score": -0.9933420419692993, "best_so_far": -0.0064347474835813046}
+{"call": 26695, "smiles": "Cc1cc(N)ccc1NC(=O)C1CC[NH+](C(C)(C)C)CC1", "score": -0.9776062965393066, "best_so_far": -0.0064347474835813046}
+{"call": 26696, "smiles": "CC(C)(C)[NH+]1CCC(C(=O)Nc2ccc(F)cc2F)CC1", "score": -0.7962360978126526, "best_so_far": -0.0064347474835813046}
+{"call": 26697, "smiles": "Cc1ccc(NC(=O)C2CC[NH+](C(C)(C)C)CC2)c(F)n1", "score": -0.8312236666679382, "best_so_far": -0.0064347474835813046}
+{"call": 26698, "smiles": "CC(C)(C)[NH+]1CCC(C(=O)Nc2ccc(Cl)cc2Br)CC1", "score": -0.6734979152679443, "best_so_far": -0.0064347474835813046}
+{"call": 26699, "smiles": "O=C(Cc1ccc(F)cc1F)NCc1ccc(Br)cc1F", "score": -0.7351748943328857, "best_so_far": -0.0064347474835813046}
+{"call": 26700, "smiles": "O=C(Cc1ccc(F)cc1Cl)NCc1ccc(Br)cc1F", "score": -0.678305447101593, "best_so_far": -0.0064347474835813046}
+{"call": 26701, "smiles": "O=C(Cc1ccc(F)cc1F)NCc1ccc(F)cc1Br", "score": -0.7508406043052673, "best_so_far": -0.0064347474835813046}
+{"call": 26702, "smiles": "Cc1cc(O)ccc1CC(=O)NCc1ccc(F)cc1Br", "score": -1.0136456489562988, "best_so_far": -0.0064347474835813046}
+{"call": 26703, "smiles": "O=C(Cc1ccc(F)cc1F)NCc1cc(Br)ccc1O", "score": -0.9430056214332581, "best_so_far": -0.0064347474835813046}
+{"call": 26704, "smiles": "O=C(Cc1ccc(Cl)cc1F)NCc1ccc(Cl)cc1F", "score": -0.6837397813796997, "best_so_far": -0.0064347474835813046}
+{"call": 26705, "smiles": "O=C(Cc1ccc(Cl)cc1Br)NCc1ccc(F)cc1F", "score": -0.6938632726669312, "best_so_far": -0.0064347474835813046}
+{"call": 26706, "smiles": "O=C(Cc1ccc(Br)cc1F)NCc1cc(F)ccc1F", "score": -0.74587082862854, "best_so_far": -0.0064347474835813046}
+{"call": 26707, "smiles": "O=C(C1CCCc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.7116625308990479, "best_so_far": -0.0064347474835813046}
+{"call": 26708, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.785614013671875, "best_so_far": -0.0064347474835813046}
+{"call": 26709, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.8708293437957764, "best_so_far": -0.0064347474835813046}
+{"call": 26710, "smiles": "O=C(C1CCCc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.7033036351203918, "best_so_far": -0.0064347474835813046}
+{"call": 26711, "smiles": "O=C(NCCc1ccc(Cl)c(F)c1)c1ccc(Cl)cc1F", "score": -0.7491994500160217, "best_so_far": -0.0064347474835813046}
+{"call": 26712, "smiles": "O=C(NCCc1ccc(F)c(F)c1)c1ccc(F)cc1O", "score": -0.934070885181427, "best_so_far": -0.0064347474835813046}
+{"call": 26713, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)c(Br)c2)c(C)c1", "score": -0.8529441952705383, "best_so_far": -0.0064347474835813046}
+{"call": 26714, "smiles": "O=C(NCCc1ccc(F)c(Cl)c1)c1ccc(F)cc1F", "score": -0.7411935925483704, "best_so_far": -0.0064347474835813046}
+{"call": 26715, "smiles": "Cc1ccc(Cl)cc1NC(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -0.961128294467926, "best_so_far": -0.0064347474835813046}
+{"call": 26716, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8882209658622742, "best_so_far": -0.0064347474835813046}
+{"call": 26717, "smiles": "O=C(Nc1cc(Cl)ccc1O)N1CCC([NH+]2CCCCC2)CC1", "score": -0.9327972531318665, "best_so_far": -0.0064347474835813046}
+{"call": 26718, "smiles": "Cc1ccc(C)c(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c1", "score": -1.0472437143325806, "best_so_far": -0.0064347474835813046}
+{"call": 26719, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCCCC3)C2)c(C)c1", "score": -1.0447639226913452, "best_so_far": -0.0064347474835813046}
+{"call": 26720, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.9402411580085754, "best_so_far": -0.0064347474835813046}
+{"call": 26721, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@@H]1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.9432134628295898, "best_so_far": -0.0064347474835813046}
+{"call": 26722, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCCCC3)C2)c(Cl)c1", "score": -0.905007004737854, "best_so_far": -0.0064347474835813046}
+{"call": 26723, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCC(NC2CCCCC2)CC1", "score": -0.634958803653717, "best_so_far": -0.0064347474835813046}
+{"call": 26724, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CCN(C2CCCCC2)CC1", "score": -0.8660452961921692, "best_so_far": -0.0064347474835813046}
+{"call": 26725, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC(C2CCCCC2)CC1", "score": -0.7696269750595093, "best_so_far": -0.0064347474835813046}
+{"call": 26726, "smiles": "O=C(NC1CCN(C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.7818639278411865, "best_so_far": -0.0064347474835813046}
+{"call": 26727, "smiles": "Cc1nc(NCc2ccc(F)cc2)cc(-c2ccccc2)n1", "score": -0.9890446066856384, "best_so_far": -0.0064347474835813046}
+{"call": 26728, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.2057305574417114, "best_so_far": -0.0064347474835813046}
+{"call": 26729, "smiles": "Cc1ccc(N2CCC(C(=O)N[C@H]3CCCC[C@H]3F)CC2)cc1", "score": -0.9424984455108643, "best_so_far": -0.0064347474835813046}
+{"call": 26730, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2750345468521118, "best_so_far": -0.0064347474835813046}
+{"call": 26731, "smiles": "C[C@H]1COCCN1C(=O)Nc1ccccc1-c1ccc(Br)cc1", "score": -1.0160102844238281, "best_so_far": -0.0064347474835813046}
+{"call": 26732, "smiles": "Cc1cccc(CNC(=O)c2cc3cc(Br)ccc3[nH]2)c1", "score": -1.0137566328048706, "best_so_far": -0.0064347474835813046}
+{"call": 26733, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9701629281044006, "best_so_far": -0.0064347474835813046}
+{"call": 26734, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2cccc(F)c2)CC1", "score": -0.9653938412666321, "best_so_far": -0.0064347474835813046}
+{"call": 26735, "smiles": "C[C@@H]1CN(Cc2ccc(Oc3ccccc3)cc2)CC[NH+]1C", "score": -1.485774278640747, "best_so_far": -0.0064347474835813046}
+{"call": 26736, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.0189080238342285, "best_so_far": -0.0064347474835813046}
+{"call": 26737, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1606534719467163, "best_so_far": -0.0064347474835813046}
+{"call": 26738, "smiles": "Cc1ccc(NC(=O)C(=O)N(C)c2ccc(Cl)cc2)s1", "score": -1.0419018268585205, "best_so_far": -0.0064347474835813046}
+{"call": 26739, "smiles": "Nc1cc(F)ccc1C(=O)Nc1cccc(N2CCCCC2)c1", "score": -0.9821512699127197, "best_so_far": -0.0064347474835813046}
+{"call": 26740, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.053758978843689, "best_so_far": -0.0064347474835813046}
+{"call": 26741, "smiles": "Cn1cc(NC(=O)c2ccoc2-c2ccc(Cl)cc2)cn1", "score": -1.1990396976470947, "best_so_far": -0.0064347474835813046}
+{"call": 26742, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.6174896955490112, "best_so_far": -0.0064347474835813046}
+{"call": 26743, "smiles": "C[C@@H]1C[C@@H](C)CN(C(=O)C(=O)Nc2ccc3c(c2)CCCC3)C1", "score": -0.8341917395591736, "best_so_far": -0.0064347474835813046}
+{"call": 26744, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2175788879394531, "best_so_far": -0.0064347474835813046}
+{"call": 26745, "smiles": "Cc1ccc([C@H]2CC23CC(NC(=O)[C@@H]2CCOC2)C3)cc1", "score": -1.3331390619277954, "best_so_far": -0.0064347474835813046}
+{"call": 26746, "smiles": "Cc1ncsc1CNC(=O)N[C@H]1CCO[C@H](C)C1", "score": -1.4315950870513916, "best_so_far": -0.0064347474835813046}
+{"call": 26747, "smiles": "Nc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3089464902877808, "best_so_far": -0.0064347474835813046}
+{"call": 26748, "smiles": "O=C(c1ccc(F)cc1)N1CCO[C@@]2(CCCN(c3ccccc3)C2)C1", "score": -1.1655969619750977, "best_so_far": -0.0064347474835813046}
+{"call": 26749, "smiles": "[NH3+]c1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9772535562515259, "best_so_far": -0.0064347474835813046}
+{"call": 26750, "smiles": "Cc1nc(C(=O)NC2(c3ccc(F)cc3)CCCC2)co1", "score": -1.407583475112915, "best_so_far": -0.0064347474835813046}
+{"call": 26751, "smiles": "CC(C)Oc1ccc(NC(=O)c2cccs2)cc1", "score": -1.6153780221939087, "best_so_far": -0.0064347474835813046}
+{"call": 26752, "smiles": "Cc1ccc(C(=O)N2CC[NH+](C[C@@H]3CCCC[C@@H]3O)CC2)cc1", "score": -1.1831705570220947, "best_so_far": -0.0064347474835813046}
+{"call": 26753, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1O)c1ccc(Cl)cc1", "score": -1.1122910976409912, "best_so_far": -0.0064347474835813046}
+{"call": 26754, "smiles": "O=C(NCc1ccc(I)cc1)N1CCCC2(CCCC2)C1", "score": -1.3685740232467651, "best_so_far": -0.0064347474835813046}
+{"call": 26755, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.132118582725525, "best_so_far": -0.0064347474835813046}
+{"call": 26756, "smiles": "Cc1cc(Cl)ccc1C[NH+]1CCN(C(=O)c2ccccc2)CC1", "score": -1.0352835655212402, "best_so_far": -0.0064347474835813046}
+{"call": 26757, "smiles": "O=C(CC[C@H]1CCC[NH+]1Cc1ccc(F)cc1)N1CCOCC1", "score": -1.3471843004226685, "best_so_far": -0.0064347474835813046}
+{"call": 26758, "smiles": "COc1ccc(C(=O)NCc2cc(C)on2)cc1", "score": -1.6131929159164429, "best_so_far": -0.0064347474835813046}
+{"call": 26759, "smiles": "CC(=O)Nc1cccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c1", "score": -1.4251071214675903, "best_so_far": -0.0064347474835813046}
+{"call": 26760, "smiles": "C[C@@H]1C[NH+](CCCNC(=O)c2ccc(F)cc2)C[C@H](C)O1", "score": -1.4826546907424927, "best_so_far": -0.0064347474835813046}
+{"call": 26761, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(C(=O)[O-])cc2)C[C@H](C)O1", "score": -1.4503732919692993, "best_so_far": -0.0064347474835813046}
+{"call": 26762, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3CCN(C)C3=O)cc2)C[C@H](C)O1", "score": -0.9041192531585693, "best_so_far": -0.0064347474835813046}
+{"call": 26763, "smiles": "CC(C)c1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1", "score": -1.5110570192337036, "best_so_far": -0.0064347474835813046}
+{"call": 26764, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(C)cc3s2)cc1", "score": -1.0703052282333374, "best_so_far": -0.0064347474835813046}
+{"call": 26765, "smiles": "C[C@@H]1CCCCN1C(=O)CNC(=O)c1ccc(Br)cc1", "score": -1.144403100013733, "best_so_far": -0.0064347474835813046}
+{"call": 26766, "smiles": "COc1ccc(N2CCN(C(=O)NCCO)CC2)cc1", "score": -1.5544779300689697, "best_so_far": -0.0064347474835813046}
+{"call": 26767, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.9205511808395386, "best_so_far": -0.0064347474835813046}
+{"call": 26768, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -0.9649027585983276, "best_so_far": -0.0064347474835813046}
+{"call": 26769, "smiles": "O=C(Nc1ccccc1N1CCOCC1)c1ccc(F)cc1F", "score": -0.9931749701499939, "best_so_far": -0.0064347474835813046}
+{"call": 26770, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.055591344833374, "best_so_far": -0.0064347474835813046}
+{"call": 26771, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)no1", "score": -1.1412543058395386, "best_so_far": -0.0064347474835813046}
+{"call": 26772, "smiles": "C[C@@H]1CN(c2ccc(NC(=O)c3ccccc3)cc2)[C@@H](C)CO1", "score": -1.289257526397705, "best_so_far": -0.0064347474835813046}
+{"call": 26773, "smiles": "Cn1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)cn1", "score": -1.1799019575119019, "best_so_far": -0.0064347474835813046}
+{"call": 26774, "smiles": "C[NH+]1CCC[C@H](CNC(=O)c2ccc3c(c2)OCCO3)C1", "score": -1.363749623298645, "best_so_far": -0.0064347474835813046}
+{"call": 26775, "smiles": "C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(Cl)cc1F", "score": -0.8965021967887878, "best_so_far": -0.0064347474835813046}
+{"call": 26776, "smiles": "O=C(NC1CC(c2cccc(Br)c2)C1)c1ccc(F)cc1", "score": -1.0018011331558228, "best_so_far": -0.0064347474835813046}
+{"call": 26777, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.1542953252792358, "best_so_far": -0.0064347474835813046}
+{"call": 26778, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3655472993850708, "best_so_far": -0.0064347474835813046}
+{"call": 26779, "smiles": "CCOc1cccc(NC(=O)c2cnn(C)c2)c1", "score": -1.6675567626953125, "best_so_far": -0.0064347474835813046}
+{"call": 26780, "smiles": "O=C(Nc1cccc(-c2ccccc2F)c1)c1ccc(Br)cc1", "score": -1.053022861480713, "best_so_far": -0.0064347474835813046}
+{"call": 26781, "smiles": "CC(O)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1", "score": -1.3069090843200684, "best_so_far": -0.0064347474835813046}
+{"call": 26782, "smiles": "c1ccc(N2CCN(Cc3cccc(-c4nn[n-]n4)c3)CC2)cc1", "score": -1.0684894323349, "best_so_far": -0.0064347474835813046}
+{"call": 26783, "smiles": "O=C(c1ccc(F)cc1)N1CCC[C@H](C(O)=NCc2ccccc2)C1", "score": -1.0742225646972656, "best_so_far": -0.0064347474835813046}
+{"call": 26784, "smiles": "CC1CN(Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.4235215187072754, "best_so_far": -0.0064347474835813046}
+{"call": 26785, "smiles": "CC(C)CC(NC(=O)c1ccccc1)C(=O)c1ccccc1", "score": -1.540404200553894, "best_so_far": -0.0064347474835813046}
+{"call": 26786, "smiles": "O=C(Cc1ccccc1)N1CCO[C@@]2(CCCN(c3ccccc3)C2)C1", "score": -1.430934190750122, "best_so_far": -0.0064347474835813046}
+{"call": 26787, "smiles": "Cc1c(S)cccc1Cc1ccccc1", "score": -1.6603426933288574, "best_so_far": -0.0064347474835813046}
+{"call": 26788, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.5042928457260132, "best_so_far": -0.0064347474835813046}
+{"call": 26789, "smiles": "Cc1ccc(NC(=O)NCc2ccccc2)cc1", "score": -1.6857256889343262, "best_so_far": -0.0064347474835813046}
+{"call": 26790, "smiles": "O=C(NCc1cc2ccc(F)cc2o1)c1ccc(O)cc1", "score": -1.2164087295532227, "best_so_far": -0.0064347474835813046}
+{"call": 26791, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1", "score": -1.3031574487686157, "best_so_far": -0.0064347474835813046}
+{"call": 26792, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1", "score": -1.3994718790054321, "best_so_far": -0.0064347474835813046}
+{"call": 26793, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(C)cc2)CC1", "score": -1.348982334136963, "best_so_far": -0.0064347474835813046}
+{"call": 26794, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Br)CC2)cn1", "score": -0.8268990516662598, "best_so_far": -0.0064347474835813046}
+{"call": 26795, "smiles": "C[C@@H]1CN(C(=O)NC[C@H](O)Cc2ccccc2)C[C@H](C)O1", "score": -1.5557973384857178, "best_so_far": -0.0064347474835813046}
+{"call": 26796, "smiles": "C[C@@H]1CN(C(=O)c2cc(O)nc(-c3ccc(Cl)cc3)n2)C[C@H](C)O1", "score": -0.6178878545761108, "best_so_far": -0.0064347474835813046}
+{"call": 26797, "smiles": "C[C@@H]1CN(C(=O)c2c[nH]c(=O)n2-c2ccc(F)cc2)C[C@H](C)O1", "score": -0.9699466228485107, "best_so_far": -0.0064347474835813046}
+{"call": 26798, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3CCN(C)C3=O)cc2)C[C@H](C)O1", "score": -0.9215830564498901, "best_so_far": -0.0064347474835813046}
+{"call": 26799, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0399906635284424, "best_so_far": -0.0064347474835813046}
+{"call": 26800, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0168006420135498, "best_so_far": -0.0064347474835813046}
+{"call": 26801, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.0580357313156128, "best_so_far": -0.0064347474835813046}
+{"call": 26802, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1ccc(O)cc1F", "score": -1.0247256755828857, "best_so_far": -0.0064347474835813046}
+{"call": 26803, "smiles": "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ccccc2F)CC1", "score": -0.9095767140388489, "best_so_far": -0.0064347474835813046}
+{"call": 26804, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0331699848175049, "best_so_far": -0.0064347474835813046}
+{"call": 26805, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8941300511360168, "best_so_far": -0.0064347474835813046}
+{"call": 26806, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172376990318298, "best_so_far": -0.0064347474835813046}
+{"call": 26807, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCOCC3)CC2)c(F)c1", "score": -1.0507495403289795, "best_so_far": -0.0064347474835813046}
+{"call": 26808, "smiles": "C[NH+]1CCC(C(=O)N[C@@H]2C[C@H]2c2ccc(F)cc2Cl)CC1", "score": -0.6934294104576111, "best_so_far": -0.0064347474835813046}
+{"call": 26809, "smiles": "Nc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -0.977111279964447, "best_so_far": -0.0064347474835813046}
+{"call": 26810, "smiles": "C[C@H]1CN(C(=O)N[C@@H]2C[C@@H]2c2ccc(F)cc2F)CCO1", "score": -0.8784704804420471, "best_so_far": -0.0064347474835813046}
+{"call": 26811, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)n1", "score": -0.9470189809799194, "best_so_far": -0.0064347474835813046}
+{"call": 26812, "smiles": "Cc1cccc(C[C@@H](O)CNC(=O)c2ccc(F)cc2)c1", "score": -1.4647043943405151, "best_so_far": -0.0064347474835813046}
+{"call": 26813, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1O", "score": -1.084335446357727, "best_so_far": -0.0064347474835813046}
+{"call": 26814, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1ccc(F)cc1", "score": -1.0363010168075562, "best_so_far": -0.0064347474835813046}
+{"call": 26815, "smiles": "CC(=O)c1cccc(NC(=O)N2CC[NH+](C)[C@@H](C)C2)c1", "score": -1.2914996147155762, "best_so_far": -0.0064347474835813046}
+{"call": 26816, "smiles": "O=C(Nc1cccc(-c2ccccc2)c1)N1CCN=C(O)C1", "score": -1.3647469282150269, "best_so_far": -0.0064347474835813046}
+{"call": 26817, "smiles": "O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(F)c1", "score": -1.162921667098999, "best_so_far": -0.0064347474835813046}
+{"call": 26818, "smiles": "C[NH+]1CCN(c2cccc(NC(=O)c3cccnc3Cl)c2)CC1", "score": -0.9007487893104553, "best_so_far": -0.0064347474835813046}
+{"call": 26819, "smiles": "O=C(Nc1ccc([O-])cc1)N1CCN(c2ccccc2F)CC1", "score": -1.0714179277420044, "best_so_far": -0.0064347474835813046}
+{"call": 26820, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172564148902893, "best_so_far": -0.0064347474835813046}
+{"call": 26821, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.085935354232788, "best_so_far": -0.0064347474835813046}
+{"call": 26822, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.023369312286377, "best_so_far": -0.0064347474835813046}
+{"call": 26823, "smiles": "Cc1nnc(-c2ccc(Cl)cc2)cc1C(=O)N1C[C@@H](C)O[C@@H](C)C1", "score": -0.43760946393013, "best_so_far": -0.0064347474835813046}
+{"call": 26824, "smiles": "Cc1nnc(-c2ccc(Cl)cc2)cc1C(=O)N1C[C@@H](C)O[C@@H](C)C1", "score": -0.4420715868473053, "best_so_far": -0.0064347474835813046}
+{"call": 26825, "smiles": "C[C@@H]1CN(C(=O)c2cc(O)nnc2-c2ccc(Cl)cc2)C[C@H](C)O1", "score": -0.5888318419456482, "best_so_far": -0.0064347474835813046}
+{"call": 26826, "smiles": "C[C@@H]1CN(C(=O)c2cc(-c3ccc(Cl)cc3)nnc2N)C[C@H](C)O1", "score": -0.4261704683303833, "best_so_far": -0.0064347474835813046}
+{"call": 26827, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)cc2Cl)C1", "score": -0.6002464890480042, "best_so_far": -0.0064347474835813046}
+{"call": 26828, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)cc2Cl)C1", "score": -0.7244256734848022, "best_so_far": -0.0064347474835813046}
+{"call": 26829, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)cc2Cl)C1", "score": -0.6731691360473633, "best_so_far": -0.0064347474835813046}
+{"call": 26830, "smiles": "C[NH+]1CCC(C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)cc2Cl)CC1", "score": -0.7253445982933044, "best_so_far": -0.0064347474835813046}
+{"call": 26831, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)nc1", "score": -0.8036394715309143, "best_so_far": -0.0064347474835813046}
+{"call": 26832, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -0.9609853029251099, "best_so_far": -0.0064347474835813046}
+{"call": 26833, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cc1", "score": -1.2294842004776, "best_so_far": -0.0064347474835813046}
+{"call": 26834, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ncccc3F)CC2)cc1", "score": -0.8927505016326904, "best_so_far": -0.0064347474835813046}
+{"call": 26835, "smiles": "C[C@@H]1C[C@H](C(=O)N[C@H]2C[C@H]2c2ccc(Cl)cc2Cl)CCO1", "score": -0.7583155035972595, "best_so_far": -0.0064347474835813046}
+{"call": 26836, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)cc2Cl)C1", "score": -0.6642615795135498, "best_so_far": -0.0064347474835813046}
+{"call": 26837, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@H]2C[C@H]2c2ccc(Cl)cc2Cl)C1", "score": -0.6597604155540466, "best_so_far": -0.0064347474835813046}
+{"call": 26838, "smiles": "O=C(N[C@H]1C[C@H]1c1ccc(Cl)cc1Cl)[C@@H]1CCC[C@@H](F)C1", "score": -0.5534102916717529, "best_so_far": -0.0064347474835813046}
+{"call": 26839, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0169517993927002, "best_so_far": -0.0064347474835813046}
+{"call": 26840, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9260574579238892, "best_so_far": -0.0064347474835813046}
+{"call": 26841, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0639675855636597, "best_so_far": -0.0064347474835813046}
+{"call": 26842, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.169245719909668, "best_so_far": -0.0064347474835813046}
+{"call": 26843, "smiles": "C[NH+]1CCN(c2cccc(NC(=O)c3ccccc3Cl)c2)CC1", "score": -0.9970477819442749, "best_so_far": -0.0064347474835813046}
+{"call": 26844, "smiles": "C[NH+]1CCN(c2cccc(NC(=O)c3ccccc3N)c2)CC1", "score": -1.1052430868148804, "best_so_far": -0.0064347474835813046}
+{"call": 26845, "smiles": "C[NH+]1CCN(c2cccc(NC(=O)c3ccccc3Br)c2)CC1", "score": -0.9829487204551697, "best_so_far": -0.0064347474835813046}
+{"call": 26846, "smiles": "Cc1ncccc1C(=O)Nc1cccc(N2CC[NH+](C)CC2)c1", "score": -1.1229439973831177, "best_so_far": -0.0064347474835813046}
+{"call": 26847, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8928523063659668, "best_so_far": -0.0064347474835813046}
+{"call": 26848, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(N)cc2)CC1", "score": -1.0475585460662842, "best_so_far": -0.0064347474835813046}
+{"call": 26849, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2Cl)CC1", "score": -0.8810260891914368, "best_so_far": -0.0064347474835813046}
+{"call": 26850, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0827572345733643, "best_so_far": -0.0064347474835813046}
+{"call": 26851, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9990140199661255, "best_so_far": -0.0064347474835813046}
+{"call": 26852, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172391295433044, "best_so_far": -0.0064347474835813046}
+{"call": 26853, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.1386061906814575, "best_so_far": -0.0064347474835813046}
+{"call": 26854, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1039884090423584, "best_so_far": -0.0064347474835813046}
+{"call": 26855, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7953401207923889, "best_so_far": -0.0064347474835813046}
+{"call": 26856, "smiles": "O=C(Nc1ccc(Br)nn1)c1ccc(N2CCCC2=O)cc1", "score": -0.7986668348312378, "best_so_far": -0.0064347474835813046}
+{"call": 26857, "smiles": "Cc1cccc(C(=O)N2CCC([NH+]3CCCC4(CCOCC4)C3)CC2)c1", "score": -1.0951350927352905, "best_so_far": -0.0064347474835813046}
+{"call": 26858, "smiles": "C[C@@H]1CCCCN1C(=O)NC1CC[NH+](CS(C)(=O)=O)CC1", "score": -1.4532182216644287, "best_so_far": -0.0064347474835813046}
+{"call": 26859, "smiles": "O=C(N[C@H]1CCC[C@@H](F)C1)c1ccc(N2CCCC2=O)cc1", "score": -1.0485999584197998, "best_so_far": -0.0064347474835813046}
+{"call": 26860, "smiles": "CCCC(=O)N1CCC(CNC(=O)CC(C)(C)C)CC1", "score": -1.5468528270721436, "best_so_far": -0.0064347474835813046}
+{"call": 26861, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)nn1", "score": -0.8068569302558899, "best_so_far": -0.0064347474835813046}
+{"call": 26862, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1Cl", "score": -1.2535536289215088, "best_so_far": -0.0064347474835813046}
+{"call": 26863, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.1545578241348267, "best_so_far": -0.0064347474835813046}
+{"call": 26864, "smiles": "O=C(Nc1ccccc1O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -1.0017280578613281, "best_so_far": -0.0064347474835813046}
+{"call": 26865, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Br)cc2)o1", "score": -1.1957066059112549, "best_so_far": -0.0064347474835813046}
+{"call": 26866, "smiles": "Cc1ccc(C(=O)CNC(=O)c2ccc(I)cc2)cc1", "score": -1.4008718729019165, "best_so_far": -0.0064347474835813046}
+{"call": 26867, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.038917064666748, "best_so_far": -0.0064347474835813046}
+{"call": 26868, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(O)nc1", "score": -1.2967991828918457, "best_so_far": -0.0064347474835813046}
+{"call": 26869, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)ccc1F", "score": -1.216921329498291, "best_so_far": -0.0064347474835813046}
+{"call": 26870, "smiles": "CCC1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.0471513271331787, "best_so_far": -0.0064347474835813046}
+{"call": 26871, "smiles": "CC(C)(C)c1ccc(NC(=O)CN2CCCC2=O)cc1", "score": -1.4223685264587402, "best_so_far": -0.0064347474835813046}
+{"call": 26872, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -1.040575385093689, "best_so_far": -0.0064347474835813046}
+{"call": 26873, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5392040014266968, "best_so_far": -0.0064347474835813046}
+{"call": 26874, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9957605600357056, "best_so_far": -0.0064347474835813046}
+{"call": 26875, "smiles": "Cc1ccc(COc2ccc(N3CCN(C)CC3)cc2)cc1", "score": -1.4226511716842651, "best_so_far": -0.0064347474835813046}
+{"call": 26876, "smiles": "O=C(CN1CCCC1=O)Nc1ccccc1-c1ccccc1", "score": -1.4568928480148315, "best_so_far": -0.0064347474835813046}
+{"call": 26877, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3)CC2)c(Br)c1", "score": -1.0181071758270264, "best_so_far": -0.0064347474835813046}
+{"call": 26878, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1cccc(O)c1", "score": -1.4260789155960083, "best_so_far": -0.0064347474835813046}
+{"call": 26879, "smiles": "Cc1ccc(Cl)cc1NC(=O)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.8692936897277832, "best_so_far": -0.0064347474835813046}
+{"call": 26880, "smiles": "CCCCC(=O)NC1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.401954174041748, "best_so_far": -0.0064347474835813046}
+{"call": 26881, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H]2c2noc(C)n2)cc1", "score": -1.1074445247650146, "best_so_far": -0.0064347474835813046}
+{"call": 26882, "smiles": "O=C(C[C@@H]1CCc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8726202845573425, "best_so_far": -0.0064347474835813046}
+{"call": 26883, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.0389444828033447, "best_so_far": -0.0064347474835813046}
+{"call": 26884, "smiles": "Cn1cc(CNC(=O)N2CCOC3(CCCCC3)C2)cn1", "score": -1.5535978078842163, "best_so_far": -0.0064347474835813046}
+{"call": 26885, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1499325037002563, "best_so_far": -0.0064347474835813046}
+{"call": 26886, "smiles": "Cc1ccc(NC(=O)N2CCO[C@@H](C)[C@H]2C(C)C)c(C)c1", "score": -1.0001704692840576, "best_so_far": -0.0064347474835813046}
+{"call": 26887, "smiles": "COc1ccc(C(=O)N2CCN(C(=O)CC(C)C)CC2)cc1", "score": -1.2172517776489258, "best_so_far": -0.0064347474835813046}
+{"call": 26888, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(N)cc4)CC3)nc2c1", "score": -0.5141098499298096, "best_so_far": -0.0064347474835813046}
+{"call": 26889, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1907657384872437, "best_so_far": -0.0064347474835813046}
+{"call": 26890, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1475791931152344, "best_so_far": -0.0064347474835813046}
+{"call": 26891, "smiles": "C[C@@]1(C[NH+]2CCCC2)CCN(C(=O)c2cccc(F)c2)C1", "score": -1.4795432090759277, "best_so_far": -0.0064347474835813046}
+{"call": 26892, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1ccc2nc[nH]c2c1", "score": -0.7877343893051147, "best_so_far": -0.0064347474835813046}
+{"call": 26893, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2[nH]cnc2c1", "score": -0.741500735282898, "best_so_far": -0.0064347474835813046}
+{"call": 26894, "smiles": "O=C(c1ccc(C[NH+]2CCCC2)cc1)N1CCc2sccc2C1", "score": -1.091322660446167, "best_so_far": -0.0064347474835813046}
+{"call": 26895, "smiles": "CC(C)([NH3+])CC(=O)Nc1ccc(OC2CCCCC2)cc1", "score": -1.5578892230987549, "best_so_far": -0.0064347474835813046}
+{"call": 26896, "smiles": "c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCC[C@H](N2CCCCC2)C1", "score": -0.9138671159744263, "best_so_far": -0.0064347474835813046}
+{"call": 26897, "smiles": "O=C1NCCC[C@@H]1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.3814560174942017, "best_so_far": -0.0064347474835813046}
+{"call": 26898, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1", "score": -0.974672257900238, "best_so_far": -0.0064347474835813046}
+{"call": 26899, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)N1CCCCCC1", "score": -1.182611107826233, "best_so_far": -0.0064347474835813046}
+{"call": 26900, "smiles": "[NH3+][C@H]1CC[C@H](C(=O)Nc2cccc(-c3ccccc3Cl)c2)CC1", "score": -0.9442843794822693, "best_so_far": -0.0064347474835813046}
+{"call": 26901, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccccc1Cl", "score": -1.0343947410583496, "best_so_far": -0.0064347474835813046}
+{"call": 26902, "smiles": "C[C@@H]1CCCN(C(=O)NC[C@H](O)Cc2cccc(Br)c2)C1", "score": -1.316068410873413, "best_so_far": -0.0064347474835813046}
+{"call": 26903, "smiles": "O=C(Nc1ccc(Cl)nc1)[C@H]1CCCN(c2ccccc2F)C1", "score": -0.890187680721283, "best_so_far": -0.0064347474835813046}
+{"call": 26904, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9621533751487732, "best_so_far": -0.0064347474835813046}
+{"call": 26905, "smiles": "O=C(c1cc(F)ccc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1588666439056396, "best_so_far": -0.0064347474835813046}
+{"call": 26906, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H](c2ccccc2)C1", "score": -0.9693707823753357, "best_so_far": -0.0064347474835813046}
+{"call": 26907, "smiles": "CCC(CC)CCNC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1335490942001343, "best_so_far": -0.0064347474835813046}
+{"call": 26908, "smiles": "NC(=O)NC1CCN(C(=O)Cc2ccc(Br)cc2)CC1", "score": -1.3511115312576294, "best_so_far": -0.0064347474835813046}
+{"call": 26909, "smiles": "C[NH+]1CCC(CN2CC[NH+](Cc3ccc(I)cc3)CC2)CC1", "score": -1.2003557682037354, "best_so_far": -0.0064347474835813046}
+{"call": 26910, "smiles": "Cc1ccc(CNC(=O)C(=O)N2CCC[C@H](C)C2)cc1", "score": -1.4400932788848877, "best_so_far": -0.0064347474835813046}
+{"call": 26911, "smiles": "O=C(Nc1ccc(-c2ccc(O)cc2)cc1)c1ccccc1O", "score": -1.2181603908538818, "best_so_far": -0.0064347474835813046}
+{"call": 26912, "smiles": "Cc1ccc(C(=O)N2CC[C@H](c3ccc(Cl)cc3)C(C)(C)C2)cc1", "score": -0.7425139546394348, "best_so_far": -0.0064347474835813046}
+{"call": 26913, "smiles": "C[C@@H]1CN(Cc2ccccc2)CCN1Cc1ccc(N)cc1", "score": -1.3829975128173828, "best_so_far": -0.0064347474835813046}
+{"call": 26914, "smiles": "O=C(c1ccccc1)N1CCO[C@@]2(CCCN(c3ccc(F)cc3)C2)C1", "score": -1.159764289855957, "best_so_far": -0.0064347474835813046}
+{"call": 26915, "smiles": "O=C([O-])CCC[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -1.330748200416565, "best_so_far": -0.0064347474835813046}
+{"call": 26916, "smiles": "COc1ccc(C(=O)N[C@@H](C)C(O)=Nc2ccccc2)cc1", "score": -1.4635313749313354, "best_so_far": -0.0064347474835813046}
+{"call": 26917, "smiles": "Cc1cc(F)c(NC(=O)c2ccnc(C(C)C)n2)cc1Br", "score": -0.4205454885959625, "best_so_far": -0.0064347474835813046}
+{"call": 26918, "smiles": "CC(C)(C)[C@@H]1CN(C(=O)Nc2cc(Cl)ccc2F)CCO1", "score": -0.9406269788742065, "best_so_far": -0.0064347474835813046}
+{"call": 26919, "smiles": "CC(C)c1cccc(C(=O)Nc2ccc3c(c2)COC3)c1", "score": -1.1625385284423828, "best_so_far": -0.0064347474835813046}
+{"call": 26920, "smiles": "CC(C)c1cccc(C(=O)N[C@H]2CCC3(CCCC3)C2)c1", "score": -1.371265172958374, "best_so_far": -0.0064347474835813046}
+{"call": 26921, "smiles": "CC(C)c1cccc(NC(=O)c2cc(F)cc(Br)c2O)c1", "score": -0.6962334513664246, "best_so_far": -0.0064347474835813046}
+{"call": 26922, "smiles": "CC(C)c1cccc(C(=O)N[C@H]2CC2C2CCOCC2)c1", "score": -1.2183399200439453, "best_so_far": -0.0064347474835813046}
+{"call": 26923, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.520678699016571, "best_so_far": -0.0064347474835813046}
+{"call": 26924, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8266135454177856, "best_so_far": -0.0064347474835813046}
+{"call": 26925, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)cc2n1", "score": -0.33464837074279785, "best_so_far": -0.0064347474835813046}
+{"call": 26926, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(Cl)c1O", "score": -0.44427791237831116, "best_so_far": -0.0064347474835813046}
+{"call": 26927, "smiles": "Cc1cc(CNC(=O)c2ccc3cc[nH]c3c2)ccc1F", "score": -1.0434496402740479, "best_so_far": -0.0064347474835813046}
+{"call": 26928, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)c1ccc2nc[nH]c2c1", "score": -0.9099518656730652, "best_so_far": -0.0064347474835813046}
+{"call": 26929, "smiles": "Cc1ccc(CNC(=O)c2ccc3ncsc3c2)cc1Br", "score": -0.8754099607467651, "best_so_far": -0.0064347474835813046}
+{"call": 26930, "smiles": "O=C(NCc1ccc(O)c(F)c1)c1ccc2[nH]ncc2c1", "score": -1.020626187324524, "best_so_far": -0.0064347474835813046}
+{"call": 26931, "smiles": "CC1(C)CN(C(=O)c2ccc(O)cc2)CC[C@H]1c1ccc(F)cc1", "score": -0.8472784161567688, "best_so_far": -0.0064347474835813046}
+{"call": 26932, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)C(C)(C)C2)cc1", "score": -0.8072482347488403, "best_so_far": -0.0064347474835813046}
+{"call": 26933, "smiles": "[N-]c1ccc(C(=O)N2CCc3nnc(-c4ccc(F)cc4)nc3C2)cc1", "score": -0.3014470040798187, "best_so_far": -0.0064347474835813046}
+{"call": 26934, "smiles": "CC1(C)CN(C(=O)c2ccc(N)cc2)CCN1c1ccc(F)cc1", "score": -0.7896276116371155, "best_so_far": -0.0064347474835813046}
+{"call": 26935, "smiles": "O=C(NCc1cc(F)cc(F)c1)c1c[nH]c2ccccc12", "score": -0.9872947335243225, "best_so_far": -0.0064347474835813046}
+{"call": 26936, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1csc2ccccc12", "score": -0.7832313776016235, "best_so_far": -0.0064347474835813046}
+{"call": 26937, "smiles": "Cc1cc(CNC(=O)c2c[nH]c3ccccc23)ccc1F", "score": -1.0268021821975708, "best_so_far": -0.0064347474835813046}
+{"call": 26938, "smiles": "Cc1cc(CNC(=O)c2ccc3ncsc3c2)ccc1I", "score": -0.7454074025154114, "best_so_far": -0.0064347474835813046}
+{"call": 26939, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3F)C2)nn1", "score": -0.9007444381713867, "best_so_far": -0.0064347474835813046}
+{"call": 26940, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.9984461665153503, "best_so_far": -0.0064347474835813046}
+{"call": 26941, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9679498076438904, "best_so_far": -0.0064347474835813046}
+{"call": 26942, "smiles": "Cc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0193802118301392, "best_so_far": -0.0064347474835813046}
+{"call": 26943, "smiles": "c1cc(N2CCCCC2)ccc1C[NH+]1CCC(c2nn[n-]n2)CC1", "score": -0.9844300150871277, "best_so_far": -0.0064347474835813046}
+{"call": 26944, "smiles": "c1cc(N2CCCC2)ccc1C[NH+]1CCC(N2CCCCC2)CC1", "score": -1.2586138248443604, "best_so_far": -0.0064347474835813046}
+{"call": 26945, "smiles": "c1cc(N2CCCCC2)ccc1-c1noc(C[NH+]2CCOCC2)n1", "score": -1.2343316078186035, "best_so_far": -0.0064347474835813046}
+{"call": 26946, "smiles": "c1ncn(C2CC[NH+](Cc3ccc(N4CCCCC4)cc3)CC2)n1", "score": -1.153126835823059, "best_so_far": -0.0064347474835813046}
+{"call": 26947, "smiles": "Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1", "score": -1.1041231155395508, "best_so_far": -0.0064347474835813046}
+{"call": 26948, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(C)c1", "score": -1.0417678356170654, "best_so_far": -0.0064347474835813046}
+{"call": 26949, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2Br)CC1", "score": -0.6317139863967896, "best_so_far": -0.0064347474835813046}
+{"call": 26950, "smiles": "Cc1cc(C(C)(C)C)ccc1C(=O)Nc1ccc(Br)cc1", "score": -0.8628990054130554, "best_so_far": -0.0064347474835813046}
+{"call": 26951, "smiles": "Cc1ccc(C(=O)N2CCc3nnc(-c4ccc(F)cc4)nc3C2)cc1", "score": -0.2581120431423187, "best_so_far": -0.0064347474835813046}
+{"call": 26952, "smiles": "O=C(c1ccc(O)cc1)N1CCc2cnc(-c3ccc(F)cc3)nc2C1", "score": -0.5422143340110779, "best_so_far": -0.0064347474835813046}
+{"call": 26953, "smiles": "Cc1ccc(C(=O)N2CCc3cnc(-c4ccc(F)cc4)nc3C2)cc1", "score": -0.3963526785373688, "best_so_far": -0.0064347474835813046}
+{"call": 26954, "smiles": "Cc1ccc(C(=O)N2CCc3cnc(-c4ccc(F)cc4)nc3C2)cc1", "score": -0.4677853584289551, "best_so_far": -0.0064347474835813046}
+{"call": 26955, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.7849811911582947, "best_so_far": -0.0064347474835813046}
+{"call": 26956, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5303817987442017, "best_so_far": -0.0064347474835813046}
+{"call": 26957, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5439108610153198, "best_so_far": -0.0064347474835813046}
+{"call": 26958, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "score": -0.6803253889083862, "best_so_far": -0.0064347474835813046}
+{"call": 26959, "smiles": "O=C(c1cc(F)c([O-])c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4190506935119629, "best_so_far": -0.0064347474835813046}
+{"call": 26960, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569568634033203, "best_so_far": -0.0064347474835813046}
+{"call": 26961, "smiles": "O=C(c1cc(F)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39329904317855835, "best_so_far": -0.0064347474835813046}
+{"call": 26962, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc(C)c1C", "score": -0.3573336899280548, "best_so_far": -0.0064347474835813046}
+{"call": 26963, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4581504166126251, "best_so_far": -0.0064347474835813046}
+{"call": 26964, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4580436944961548, "best_so_far": -0.0064347474835813046}
+{"call": 26965, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5792926549911499, "best_so_far": -0.0064347474835813046}
+{"call": 26966, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3331904411315918, "best_so_far": -0.0064347474835813046}
+{"call": 26967, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CC[NH+](C(C)(C)C)CC1", "score": -0.9367908239364624, "best_so_far": -0.0064347474835813046}
+{"call": 26968, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(F)c1", "score": -0.9702577590942383, "best_so_far": -0.0064347474835813046}
+{"call": 26969, "smiles": "CC(C)(C)[NH+]1CCC(C(=O)Nc2ccc(F)cc2F)CC1", "score": -0.860706090927124, "best_so_far": -0.0064347474835813046}
+{"call": 26970, "smiles": "CC(C)(C)N1CCN(C(=O)Nc2ccc(F)cc2F)CC1", "score": -0.8417208194732666, "best_so_far": -0.0064347474835813046}
+{"call": 26971, "smiles": "Cc1cc(N)cc(C(=O)Nc2cccc(C(C)C)c2)c1O", "score": -0.9869753122329712, "best_so_far": -0.0064347474835813046}
+{"call": 26972, "smiles": "CC(C)c1cccc(NC(=O)c2cc(Br)cc(Cl)c2O)c1", "score": -0.5510502457618713, "best_so_far": -0.0064347474835813046}
+{"call": 26973, "smiles": "Cc1cc(C)c(C)c(C(=O)Nc2cccc(C(C)C)c2)c1", "score": -0.8695774674415588, "best_so_far": -0.0064347474835813046}
+{"call": 26974, "smiles": "CC(C)c1cccc(NC(=O)c2cc(Br)cc(F)c2O)c1", "score": -0.6185191869735718, "best_so_far": -0.0064347474835813046}
+{"call": 26975, "smiles": "O=C(NCc1ccc(I)c(F)c1)c1cnc2[nH]ccc2c1", "score": -0.7343347668647766, "best_so_far": -0.0064347474835813046}
+{"call": 26976, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1ccc2ncsc2c1", "score": -0.71484375, "best_so_far": -0.0064347474835813046}
+{"call": 26977, "smiles": "Cc1cc(CNC(=O)c2coc3ccccc23)ccc1F", "score": -1.0853970050811768, "best_so_far": -0.0064347474835813046}
+{"call": 26978, "smiles": "O=C(NCc1ccc(F)c(I)c1)c1cnc2[nH]ccc2c1", "score": -0.8317075967788696, "best_so_far": -0.0064347474835813046}
+{"call": 26979, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1c[nH]c2ccccc12", "score": -0.9404181241989136, "best_so_far": -0.0064347474835813046}
+{"call": 26980, "smiles": "O=C(NCc1ccc(O)c(F)c1)c1csc2ccccc12", "score": -0.9823893308639526, "best_so_far": -0.0064347474835813046}
+{"call": 26981, "smiles": "Cc1cc(CNC(=O)c2c[nH]c3ccccc23)ccc1F", "score": -1.0068864822387695, "best_so_far": -0.0064347474835813046}
+{"call": 26982, "smiles": "Cc1cc(CNC(=O)c2c[nH]c3ccccc23)cc(C)n1", "score": -0.9788421988487244, "best_so_far": -0.0064347474835813046}
+{"call": 26983, "smiles": "Cc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1C", "score": -1.319397211074829, "best_so_far": -0.0064347474835813046}
+{"call": 26984, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2nc(O)sc2c1", "score": -0.9736762642860413, "best_so_far": -0.0064347474835813046}
+{"call": 26985, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3000303506851196, "best_so_far": -0.0064347474835813046}
+{"call": 26986, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)o1", "score": -1.2314356565475464, "best_so_far": -0.0064347474835813046}
+{"call": 26987, "smiles": "C[C@H](NC(=O)c1ccc2c(c1)CCC2)C1CC[NH+](C)CC1", "score": -1.1201366186141968, "best_so_far": -0.0064347474835813046}
+{"call": 26988, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.2535977363586426, "best_so_far": -0.0064347474835813046}
+{"call": 26989, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9900127649307251, "best_so_far": -0.0064347474835813046}
+{"call": 26990, "smiles": "CCc1nc(C(=O)NCc2ccc(Cl)nc2)cs1", "score": -1.0504575967788696, "best_so_far": -0.0064347474835813046}
+{"call": 26991, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3144723176956177, "best_so_far": -0.0064347474835813046}
+{"call": 26992, "smiles": "O=C(C[NH+]1CCC(c2ccccc2)CC1)Nc1ccccc1Cl", "score": -1.367948293685913, "best_so_far": -0.0064347474835813046}
+{"call": 26993, "smiles": "CC[C@H](Oc1cccc(F)c1)C(=O)Nc1ccc(I)cc1", "score": -1.4041907787322998, "best_so_far": -0.0064347474835813046}
+{"call": 26994, "smiles": "CC(C)(N)COc1ccc(NC(=O)C(C)(C)C)cc1", "score": -1.5776681900024414, "best_so_far": -0.0064347474835813046}
+{"call": 26995, "smiles": "COc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cn1", "score": -1.563156008720398, "best_so_far": -0.0064347474835813046}
+{"call": 26996, "smiles": "Cc1ccc(CSc2nnc(-c3ccc(C)cc3)n2C)cc1", "score": -0.8732433915138245, "best_so_far": -0.0064347474835813046}
+{"call": 26997, "smiles": "O=C(CC[NH+]1CCOCC1)N[C@H]1CCC[C@@H]1c1ccc(Cl)cc1", "score": -1.3465378284454346, "best_so_far": -0.0064347474835813046}
+{"call": 26998, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0436015129089355, "best_so_far": -0.0064347474835813046}
+{"call": 26999, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.0765774250030518, "best_so_far": -0.0064347474835813046}
+{"call": 27000, "smiles": "O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)NC2", "score": -1.3672689199447632, "best_so_far": -0.0064347474835813046}
+{"call": 27001, "smiles": "CN1C(=O)CCc2cc(CNCC3CCCCC3)ccc21", "score": -1.099258303642273, "best_so_far": -0.0064347474835813046}
+{"call": 27002, "smiles": "O=C(c1ccc(F)cc1)N1CCCN(Cc2ccccc2)CC1", "score": -1.4811859130859375, "best_so_far": -0.0064347474835813046}
+{"call": 27003, "smiles": "Nc1ccc(C(=O)N[C@H]2CCC[NH+](C3CCCCC3)C2)c(F)c1", "score": -0.8921365737915039, "best_so_far": -0.0064347474835813046}
+{"call": 27004, "smiles": "O=C1C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)CCN1", "score": -1.3575100898742676, "best_so_far": -0.0064347474835813046}
+{"call": 27005, "smiles": "O=C(NCC(O)Cc1ccc(F)cc1)c1ccc(Br)nc1", "score": -1.1575589179992676, "best_so_far": -0.0064347474835813046}
+{"call": 27006, "smiles": "COc1ccccc1CS(=O)(=O)Nc1ccc(O)cc1", "score": -1.5748836994171143, "best_so_far": -0.0064347474835813046}
+{"call": 27007, "smiles": "C[C@@H](CCc1ccc(Br)cc1)NC(=O)c1ccc(F)cc1", "score": -1.296015977859497, "best_so_far": -0.0064347474835813046}
+{"call": 27008, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)N1CC[S+]([O-])CC1", "score": -1.2984765768051147, "best_so_far": -0.0064347474835813046}
+{"call": 27009, "smiles": "Cc1occc1C(=O)N1CC[NH+](Cc2ccc(F)cc2Cl)CC1", "score": -0.8896934986114502, "best_so_far": -0.0064347474835813046}
+{"call": 27010, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.423770785331726, "best_so_far": -0.0064347474835813046}
+{"call": 27011, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172372221946716, "best_so_far": -0.0064347474835813046}
+{"call": 27012, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8880707621574402, "best_so_far": -0.0064347474835813046}
+{"call": 27013, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H](N3CCCC3=O)C2)cc1", "score": -1.145558476448059, "best_so_far": -0.0064347474835813046}
+{"call": 27014, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -0.9119635820388794, "best_so_far": -0.0064347474835813046}
+{"call": 27015, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Br)cc3)ccc2[nH]1", "score": -0.8536645770072937, "best_so_far": -0.0064347474835813046}
+{"call": 27016, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.0844342708587646, "best_so_far": -0.0064347474835813046}
+{"call": 27017, "smiles": "C[NH+]1CCN(c2ccc(NCc3cccc(F)c3)cn2)CC1", "score": -1.2581031322479248, "best_so_far": -0.0064347474835813046}
+{"call": 27018, "smiles": "Nc1ccc(OCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.2337543964385986, "best_so_far": -0.0064347474835813046}
+{"call": 27019, "smiles": "Nc1ccc(NC(=O)NCC2CCCCC2)nc1", "score": -1.6399271488189697, "best_so_far": -0.0064347474835813046}
+{"call": 27020, "smiles": "O=C(N[C@@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(I)cc1O", "score": -0.8139284253120422, "best_so_far": -0.0064347474835813046}
+{"call": 27021, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Br)cc1F", "score": -0.7838681936264038, "best_so_far": -0.0064347474835813046}
+{"call": 27022, "smiles": "O=C1C[C@H](NC(=O)c2ccc(C3CCCCC3)cc2)CCN1", "score": -1.26627779006958, "best_so_far": -0.0064347474835813046}
+{"call": 27023, "smiles": "COc1ccc(C(=O)N2CCN(C(=O)C(C)C)CC2)c(Cl)c1", "score": -0.7760263681411743, "best_so_far": -0.0064347474835813046}
+{"call": 27024, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.066750168800354, "best_so_far": -0.0064347474835813046}
+{"call": 27025, "smiles": "Cc1ccc(F)cc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0979597568511963, "best_so_far": -0.0064347474835813046}
+{"call": 27026, "smiles": "Cc1ccccc1C(=O)N1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.1751399040222168, "best_so_far": -0.0064347474835813046}
+{"call": 27027, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cn1", "score": -0.7877944707870483, "best_so_far": -0.0064347474835813046}
+{"call": 27028, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H](c2ccccc2)C1", "score": -0.9682314991950989, "best_so_far": -0.0064347474835813046}
+{"call": 27029, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](C[C@@H]2CCCCO2)CC1", "score": -1.0126948356628418, "best_so_far": -0.0064347474835813046}
+{"call": 27030, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCCC2)C1)c1ccc2[nH]ncc2c1", "score": -0.9721702933311462, "best_so_far": -0.0064347474835813046}
+{"call": 27031, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.167141079902649, "best_so_far": -0.0064347474835813046}
+{"call": 27032, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.1368423700332642, "best_so_far": -0.0064347474835813046}
+{"call": 27033, "smiles": "O=C(c1cccnc1Cl)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.8178786039352417, "best_so_far": -0.0064347474835813046}
+{"call": 27034, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0110598802566528, "best_so_far": -0.0064347474835813046}
+{"call": 27035, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(O)cc1", "score": -1.4051839113235474, "best_so_far": -0.0064347474835813046}
+{"call": 27036, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1607524156570435, "best_so_far": -0.0064347474835813046}
+{"call": 27037, "smiles": "O=C(NC[C@H](O)c1ccc(Br)cc1)c1ccc(F)cc1F", "score": -0.9281591176986694, "best_so_far": -0.0064347474835813046}
+{"call": 27038, "smiles": "C[NH+]1CCC(NC(=O)c2ccccc2-c2ccc(O)cc2)CC1", "score": -1.2374411821365356, "best_so_far": -0.0064347474835813046}
+{"call": 27039, "smiles": "Fc1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1", "score": -1.2143498659133911, "best_so_far": -0.0064347474835813046}
+{"call": 27040, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCOC2=O)cc1", "score": -1.5194298028945923, "best_so_far": -0.0064347474835813046}
+{"call": 27041, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.4663491249084473, "best_so_far": -0.0064347474835813046}
+{"call": 27042, "smiles": "O=C(Nc1ccc(O)cc1)C1(c2ccc(Br)cc2)COC1", "score": -1.4754371643066406, "best_so_far": -0.0064347474835813046}
+{"call": 27043, "smiles": "Nc1cccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1", "score": -1.188170075416565, "best_so_far": -0.0064347474835813046}
+{"call": 27044, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCC[NH+]3C)cc2)CC1", "score": -1.1114606857299805, "best_so_far": -0.0064347474835813046}
+{"call": 27045, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(F)c1", "score": -1.0377440452575684, "best_so_far": -0.0064347474835813046}
+{"call": 27046, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)[C@H]1CCCC[C@H]1O", "score": -1.0457267761230469, "best_so_far": -0.0064347474835813046}
+{"call": 27047, "smiles": "CCCc1ccccc1C(=O)N1CCN(C(=O)C(C)C)CC1", "score": -1.028952717781067, "best_so_far": -0.0064347474835813046}
+{"call": 27048, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1", "score": -0.8165767192840576, "best_so_far": -0.0064347474835813046}
+{"call": 27049, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C(C)(C)C(C)C)CC2)cc1", "score": -0.8965214490890503, "best_so_far": -0.0064347474835813046}
+{"call": 27050, "smiles": "Cc1cc(Cl)c(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)cc1C", "score": -0.4485534131526947, "best_so_far": -0.0064347474835813046}
+{"call": 27051, "smiles": "Nc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.8340016007423401, "best_so_far": -0.0064347474835813046}
+{"call": 27052, "smiles": "Nc1ccc(Br)cc1C(=O)Nc1ccc(C2CCCCC2)cc1", "score": -0.8798214197158813, "best_so_far": -0.0064347474835813046}
+{"call": 27053, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.7350843548774719, "best_so_far": -0.0064347474835813046}
+{"call": 27054, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1ccc(F)cc1I", "score": -0.7463276982307434, "best_so_far": -0.0064347474835813046}
+{"call": 27055, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9593644738197327, "best_so_far": -0.0064347474835813046}
+{"call": 27056, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3C)CC2)c1", "score": -1.0971230268478394, "best_so_far": -0.0064347474835813046}
+{"call": 27057, "smiles": "Cc1ccnc(N2CCC(NC(=O)c3ccccc3F)CC2)n1", "score": -0.8167991638183594, "best_so_far": -0.0064347474835813046}
+{"call": 27058, "smiles": "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(F)cc1F", "score": -0.7516088485717773, "best_so_far": -0.0064347474835813046}
+{"call": 27059, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7313631176948547, "best_so_far": -0.0064347474835813046}
+{"call": 27060, "smiles": "Cc1cc(N)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9686437845230103, "best_so_far": -0.0064347474835813046}
+{"call": 27061, "smiles": "C[C@H]1CN(C(=O)NC2CC[NH+](C3CCCCC3)CC2)CCCO1", "score": -1.3604652881622314, "best_so_far": -0.0064347474835813046}
+{"call": 27062, "smiles": "Cc1ccc(NC(=O)[C@H]2CCC[NH+](C3CCCCC3)C2)c(C)c1", "score": -1.0223162174224854, "best_so_far": -0.0064347474835813046}
+{"call": 27063, "smiles": "Cc1ccc(C(=O)N2CCC[C@@H](CN3CCCC3=O)C2)cc1", "score": -1.1973481178283691, "best_so_far": -0.0064347474835813046}
+{"call": 27064, "smiles": "Cc1ccc(O)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1", "score": -1.1764839887619019, "best_so_far": -0.0064347474835813046}
+{"call": 27065, "smiles": "O=C(c1ccncc1)N1CCC(Cc2ccc(F)cc2F)CC1", "score": -0.9952267408370972, "best_so_far": -0.0064347474835813046}
+{"call": 27066, "smiles": "O=C(c1ccc(O)cc1)N1CCC(Cc2ccccc2Cl)CC1", "score": -1.0235130786895752, "best_so_far": -0.0064347474835813046}
+{"call": 27067, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)SCc1ccc(Br)cc1", "score": -1.0658924579620361, "best_so_far": -0.0064347474835813046}
+{"call": 27068, "smiles": "Cc1ccc(CNC(=O)Cc2nc3ccccc3s2)cc1", "score": -1.1219961643218994, "best_so_far": -0.0064347474835813046}
+{"call": 27069, "smiles": "O=C(Cc1nc2ccccc2[nH]1)NCc1ccc(Br)cc1", "score": -1.0934069156646729, "best_so_far": -0.0064347474835813046}
+{"call": 27070, "smiles": "O=C(Cc1nc2ccccc2o1)NCc1ccc(Br)cc1", "score": -1.373884916305542, "best_so_far": -0.0064347474835813046}
+{"call": 27071, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1303240060806274, "best_so_far": -0.0064347474835813046}
+{"call": 27072, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.1484839916229248, "best_so_far": -0.0064347474835813046}
+{"call": 27073, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)n1", "score": -1.229505181312561, "best_so_far": -0.0064347474835813046}
+{"call": 27074, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.013247013092041, "best_so_far": -0.0064347474835813046}
+{"call": 27075, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2ccccc2F)C1", "score": -0.9637086391448975, "best_so_far": -0.0064347474835813046}
+{"call": 27076, "smiles": "Nc1cccnc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9119579195976257, "best_so_far": -0.0064347474835813046}
+{"call": 27077, "smiles": "O=C(NC1CCCCC1)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.190252661705017, "best_so_far": -0.0064347474835813046}
+{"call": 27078, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0052449703216553, "best_so_far": -0.0064347474835813046}
+{"call": 27079, "smiles": "Cc1cc(N)cc(Cl)c1C(=O)N1CCN(C(=O)C(C)(C)C)CC1", "score": -0.3974701166152954, "best_so_far": -0.0064347474835813046}
+{"call": 27080, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2c(F)cc(F)cc2F)CC1", "score": -0.28733953833580017, "best_so_far": -0.0064347474835813046}
+{"call": 27081, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2c(F)cc(F)cc2Cl)CC1", "score": -0.25273674726486206, "best_so_far": -0.0064347474835813046}
+{"call": 27082, "smiles": "Cc1cc(F)c(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)c(Cl)c1", "score": -0.39811912178993225, "best_so_far": -0.0064347474835813046}
+{"call": 27083, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -1.0070316791534424, "best_so_far": -0.0064347474835813046}
+{"call": 27084, "smiles": "O=C(Nc1cc(Br)ccc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8784320950508118, "best_so_far": -0.0064347474835813046}
+{"call": 27085, "smiles": "O=C(Nc1cc(F)ccc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8122134208679199, "best_so_far": -0.0064347474835813046}
+{"call": 27086, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8214567303657532, "best_so_far": -0.0064347474835813046}
+{"call": 27087, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.894409716129303, "best_so_far": -0.0064347474835813046}
+{"call": 27088, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9568755626678467, "best_so_far": -0.0064347474835813046}
+{"call": 27089, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1O", "score": -0.9324629902839661, "best_so_far": -0.0064347474835813046}
+{"call": 27090, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(O)cc1F", "score": -1.0078476667404175, "best_so_far": -0.0064347474835813046}
+{"call": 27091, "smiles": "Cc1ccc(C(=O)Nc2ccc(C3CCCCC3)cc2)c(C)c1", "score": -1.0838446617126465, "best_so_far": -0.0064347474835813046}
+{"call": 27092, "smiles": "Cc1ccc(N)cc1C(=O)Nc1ccc(C2CCCCC2)cc1", "score": -1.034486174583435, "best_so_far": -0.0064347474835813046}
+{"call": 27093, "smiles": "Nc1cc(Cl)ccc1NC(=O)c1ccc(C2CCCCC2)cc1", "score": -0.8224747776985168, "best_so_far": -0.0064347474835813046}
+{"call": 27094, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(C2CCCCC2)cc1", "score": -0.9208038449287415, "best_so_far": -0.0064347474835813046}
+{"call": 27095, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1F", "score": -0.9496322870254517, "best_so_far": -0.0064347474835813046}
+{"call": 27096, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1F", "score": -0.9540832042694092, "best_so_far": -0.0064347474835813046}
+{"call": 27097, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1F", "score": -0.857425332069397, "best_so_far": -0.0064347474835813046}
+{"call": 27098, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1Cl", "score": -0.7853665351867676, "best_so_far": -0.0064347474835813046}
+{"call": 27099, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C(C)(C)C(C)C)CC2)cc1", "score": -0.8748670816421509, "best_so_far": -0.0064347474835813046}
+{"call": 27100, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.7305103540420532, "best_so_far": -0.0064347474835813046}
+{"call": 27101, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)C(C)(C)C(C)C)CC2)c1", "score": -0.8795247077941895, "best_so_far": -0.0064347474835813046}
+{"call": 27102, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(O)nc2)CC1", "score": -0.8436543941497803, "best_so_far": -0.0064347474835813046}
+{"call": 27103, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2cccc(Br)c2)CC1", "score": -0.897364616394043, "best_so_far": -0.0064347474835813046}
+{"call": 27104, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -0.8935790657997131, "best_so_far": -0.0064347474835813046}
+{"call": 27105, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3F)CC2)n1", "score": -0.9212217330932617, "best_so_far": -0.0064347474835813046}
+{"call": 27106, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -0.8877736926078796, "best_so_far": -0.0064347474835813046}
+{"call": 27107, "smiles": "O=C(N[C@H]1CCCO[C@@H]1C1CCCCC1)c1ccc(F)cc1F", "score": -1.0250154733657837, "best_so_far": -0.0064347474835813046}
+{"call": 27108, "smiles": "Cc1cc(O)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.150626540184021, "best_so_far": -0.0064347474835813046}
+{"call": 27109, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9548175930976868, "best_so_far": -0.0064347474835813046}
+{"call": 27110, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)n1", "score": -0.8400148153305054, "best_so_far": -0.0064347474835813046}
+{"call": 27111, "smiles": "Cc1ccc(C(=O)NCC(=O)N2CCC(C)CC2)cc1", "score": -1.5568311214447021, "best_so_far": -0.0064347474835813046}
+{"call": 27112, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(N)c1", "score": -1.0517346858978271, "best_so_far": -0.0064347474835813046}
+{"call": 27113, "smiles": "Cc1ccc(CNC(=O)CCCc2ccc(Br)cc2)nc1", "score": -1.3421411514282227, "best_so_far": -0.0064347474835813046}
+{"call": 27114, "smiles": "Cc1ccc([C@H]2OCC[C@H]2NC(=O)c2ccc(Br)cc2)o1", "score": -1.2164959907531738, "best_so_far": -0.0064347474835813046}
+{"call": 27115, "smiles": "O=C(COc1ccc(F)cc1)N1CCC(c2ccccc2)CC1", "score": -1.3238297700881958, "best_so_far": -0.0064347474835813046}
+{"call": 27116, "smiles": "CCN1CCn2cccccc(c3cc(Cl)ccc3c2=O)C1", "score": -0.3708733022212982, "best_so_far": -0.0064347474835813046}
+{"call": 27117, "smiles": "O=C(NC[C@H]1C[C@H]1C1CCOCC1)c1ccc(F)c(O)c1", "score": -1.1597038507461548, "best_so_far": -0.0064347474835813046}
+{"call": 27118, "smiles": "CN(C)c1cccc(NC(=O)C[NH+]2CCCC(C)(C)C2)c1", "score": -1.4350184202194214, "best_so_far": -0.0064347474835813046}
+{"call": 27119, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.936786949634552, "best_so_far": -0.0064347474835813046}
+{"call": 27120, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -0.9487155675888062, "best_so_far": -0.0064347474835813046}
+{"call": 27121, "smiles": "C[NH+]1CCC[C@@H](C(=O)Nc2cc(Cl)ccc2C(=O)[O-])C1", "score": -1.0083322525024414, "best_so_far": -0.0064347474835813046}
+{"call": 27122, "smiles": "Oc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.3658674955368042, "best_so_far": -0.0064347474835813046}
+{"call": 27123, "smiles": "Cc1cc(C(=O)Nc2ccnn2[C@@H]2CCC[C@@H](C)C2)no1", "score": -1.0608206987380981, "best_so_far": -0.0064347474835813046}
+{"call": 27124, "smiles": "Nc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1", "score": -1.2128735780715942, "best_so_far": -0.0064347474835813046}
+{"call": 27125, "smiles": "Fc1ccc(CC2CCCCN2Cc2ccc(F)cc2)cc1", "score": -1.1968439817428589, "best_so_far": -0.0064347474835813046}
+{"call": 27126, "smiles": "CCCCOc1ccc(C(=O)NC2CCCCC2)cc1", "score": -1.6109391450881958, "best_so_far": -0.0064347474835813046}
+{"call": 27127, "smiles": "c1ccc([C@@H]2CC[C@H]([NH2+]Cc3ccc4c(c3)OCO4)C2)cc1", "score": -1.5126341581344604, "best_so_far": -0.0064347474835813046}
+{"call": 27128, "smiles": "CN1CCN(c2ccc(NCc3ccc(Cl)cc3)cc2)CC1", "score": -1.1895946264266968, "best_so_far": -0.0064347474835813046}
+{"call": 27129, "smiles": "O=C(C[C@H]1C[C@H]1C1CCOCC1)NCc1cccc(Br)c1", "score": -1.3476078510284424, "best_so_far": -0.0064347474835813046}
+{"call": 27130, "smiles": "Cc1ccc2c(c1)N[C@H](C(=O)NCc1ccccc1F)C2", "score": -1.1182876825332642, "best_so_far": -0.0064347474835813046}
+{"call": 27131, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.343555212020874, "best_so_far": -0.0064347474835813046}
+{"call": 27132, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1F", "score": -0.8953143954277039, "best_so_far": -0.0064347474835813046}
+{"call": 27133, "smiles": "O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)cc1O", "score": -1.0543025732040405, "best_so_far": -0.0064347474835813046}
+{"call": 27134, "smiles": "NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)o1", "score": -1.585308313369751, "best_so_far": -0.0064347474835813046}
+{"call": 27135, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9677661061286926, "best_so_far": -0.0064347474835813046}
+{"call": 27136, "smiles": "Fc1ccc([C@H]2CCCC[C@@H]2[NH2+]Cc2ccc(Br)cc2)cc1", "score": -1.1262916326522827, "best_so_far": -0.0064347474835813046}
+{"call": 27137, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9701821804046631, "best_so_far": -0.0064347474835813046}
+{"call": 27138, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2cccc(O)c2)C1", "score": -1.4870275259017944, "best_so_far": -0.0064347474835813046}
+{"call": 27139, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(O)c1", "score": -1.244964361190796, "best_so_far": -0.0064347474835813046}
+{"call": 27140, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)[C@H]2CCC[C@H](C)C2)CC1", "score": -1.083728551864624, "best_so_far": -0.0064347474835813046}
+{"call": 27141, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cn1", "score": -0.9636010527610779, "best_so_far": -0.0064347474835813046}
+{"call": 27142, "smiles": "Cc1ccc(C)c(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c1", "score": -1.1256378889083862, "best_so_far": -0.0064347474835813046}
+{"call": 27143, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)C(C)(C)C(C)C)CC2)c1", "score": -0.8800078630447388, "best_so_far": -0.0064347474835813046}
+{"call": 27144, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc([O-])nc2)CC1", "score": -0.7829899191856384, "best_so_far": -0.0064347474835813046}
+{"call": 27145, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0241373777389526, "best_so_far": -0.0064347474835813046}
+{"call": 27146, "smiles": "Cc1nc(CC2CCN(C(=O)c3ccc(I)s3)CC2)no1", "score": -0.8743874430656433, "best_so_far": -0.0064347474835813046}
+{"call": 27147, "smiles": "Cc1ccc(CNC(=O)N2CCc3[nH]cnc3C2)cc1O", "score": -0.9602693319320679, "best_so_far": -0.0064347474835813046}
+{"call": 27148, "smiles": "Cc1ncc(NC(=O)c2csc(-c3cccc(Cl)c3)n2)s1", "score": -0.7779719829559326, "best_so_far": -0.0064347474835813046}
+{"call": 27149, "smiles": "Cc1cccc(-c2nscc2C(=O)NC2(C)CCCC2)c1", "score": -1.1241892576217651, "best_so_far": -0.0064347474835813046}
+{"call": 27150, "smiles": "CC(=O)N1CCC[C@H](C(=O)Nc2ccc(C)c(C)c2)C1", "score": -1.1393637657165527, "best_so_far": -0.0064347474835813046}
+{"call": 27151, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9999438524246216, "best_so_far": -0.0064347474835813046}
+{"call": 27152, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.691257894039154, "best_so_far": -0.0064347474835813046}
+{"call": 27153, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9846189022064209, "best_so_far": -0.0064347474835813046}
+{"call": 27154, "smiles": "O=C(c1cccc(F)c1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1955902576446533, "best_so_far": -0.0064347474835813046}
+{"call": 27155, "smiles": "Clc1cc(CNC2CCN(c3ccccc3)CC2)ccc1I", "score": -0.8636214137077332, "best_so_far": -0.0064347474835813046}
+{"call": 27156, "smiles": "O=C(c1cc(F)ccc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0408830642700195, "best_so_far": -0.0064347474835813046}
+{"call": 27157, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCO[C@@H]2c2ccccc2)c(C)c1", "score": -1.2992830276489258, "best_so_far": -0.0064347474835813046}
+{"call": 27158, "smiles": "Clc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Cl", "score": -1.191943645477295, "best_so_far": -0.0064347474835813046}
+{"call": 27159, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2o1", "score": -0.929902970790863, "best_so_far": -0.0064347474835813046}
+{"call": 27160, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)c2ccc(N3CCOC3=O)cc2)C1", "score": -1.227875828742981, "best_so_far": -0.0064347474835813046}
+{"call": 27161, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.1124775409698486, "best_so_far": -0.0064347474835813046}
+{"call": 27162, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3C)cc2)cc1", "score": -1.158254861831665, "best_so_far": -0.0064347474835813046}
+{"call": 27163, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1O", "score": -1.3017606735229492, "best_so_far": -0.0064347474835813046}
+{"call": 27164, "smiles": "O=C(Nc1ncccc1I)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.7263075709342957, "best_so_far": -0.0064347474835813046}
+{"call": 27165, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0778703689575195, "best_so_far": -0.0064347474835813046}
+{"call": 27166, "smiles": "Cn1cc(NC(=O)c2cn[nH]c2-c2ccc(F)cc2)cn1", "score": -0.9915092587471008, "best_so_far": -0.0064347474835813046}
+{"call": 27167, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0676262378692627, "best_so_far": -0.0064347474835813046}
+{"call": 27168, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "score": -1.079781413078308, "best_so_far": -0.0064347474835813046}
+{"call": 27169, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "score": -0.9407792687416077, "best_so_far": -0.0064347474835813046}
+{"call": 27170, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0370995998382568, "best_so_far": -0.0064347474835813046}
+{"call": 27171, "smiles": "C[C@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0806562900543213, "best_so_far": -0.0064347474835813046}
+{"call": 27172, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1431987285614014, "best_so_far": -0.0064347474835813046}
+{"call": 27173, "smiles": "COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCC2", "score": -1.0395479202270508, "best_so_far": -0.0064347474835813046}
+{"call": 27174, "smiles": "Cc1[nH]c(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)c[nH+]1", "score": -0.9780024290084839, "best_so_far": -0.0064347474835813046}
+{"call": 27175, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5901992321014404, "best_so_far": -0.0064347474835813046}
+{"call": 27176, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0930938720703125, "best_so_far": -0.0064347474835813046}
+{"call": 27177, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608457088470459, "best_so_far": -0.0064347474835813046}
+{"call": 27178, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6382107734680176, "best_so_far": -0.0064347474835813046}
+{"call": 27179, "smiles": "Cc1cccnc1NC(=O)[C@@H]1CCCN(c2ccc(Br)cc2)C1", "score": -0.8095255494117737, "best_so_far": -0.0064347474835813046}
+{"call": 27180, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(O)cc2)C1", "score": -1.0826599597930908, "best_so_far": -0.0064347474835813046}
+{"call": 27181, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC[C@@H](c2ccccc2)C1", "score": -0.9684852957725525, "best_so_far": -0.0064347474835813046}
+{"call": 27182, "smiles": "O=C(N[C@H]1CCC[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0363264083862305, "best_so_far": -0.0064347474835813046}
+{"call": 27183, "smiles": "C[C@H]1CCCCCN1C(=O)N[C@@H]1CCO[C@@H]1c1cccc(F)c1", "score": -1.08135986328125, "best_so_far": -0.0064347474835813046}
+{"call": 27184, "smiles": "CC(C)[C@H](NC(=O)c1ccc(N)cc1)c1cccc(F)c1", "score": -1.1708080768585205, "best_so_far": -0.0064347474835813046}
+{"call": 27185, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -1.038227915763855, "best_so_far": -0.0064347474835813046}
+{"call": 27186, "smiles": "Cc1cccc(-c2ccc(C(=O)Nc3ccccc3Cl)cn2)c1", "score": -0.9352185130119324, "best_so_far": -0.0064347474835813046}
+{"call": 27187, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)nc2)CC1", "score": -0.6964815258979797, "best_so_far": -0.0064347474835813046}
+{"call": 27188, "smiles": "CC(C)[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.5645763278007507, "best_so_far": -0.0064347474835813046}
+{"call": 27189, "smiles": "CC(C)(O)CCCCC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1885302066802979, "best_so_far": -0.0064347474835813046}
+{"call": 27190, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1", "score": -0.7936235070228577, "best_so_far": -0.0064347474835813046}
+{"call": 27191, "smiles": "O=C1C(NCc2ccc(Cl)cc2)CCN1c1ccccc1", "score": -1.2115482091903687, "best_so_far": -0.0064347474835813046}
+{"call": 27192, "smiles": "Nc1cc(CNc2ccc(-c3ccccc3)cc2)ccc1F", "score": -1.2122786045074463, "best_so_far": -0.0064347474835813046}
+{"call": 27193, "smiles": "Nc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.8890522122383118, "best_so_far": -0.0064347474835813046}
+{"call": 27194, "smiles": "Fc1ccc(CNc2ccc(Br)nc2-c2ccccc2)cc1", "score": -1.0575300455093384, "best_so_far": -0.0064347474835813046}
+{"call": 27195, "smiles": "C[NH+]1CCC[C@@H](C(=O)N2CCC(Cc3ccccc3Cl)CC2)C1", "score": -0.9233558773994446, "best_so_far": -0.0064347474835813046}
+{"call": 27196, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)[C@H]2CCC[NH+](C)C2)CC1", "score": -1.1166340112686157, "best_so_far": -0.0064347474835813046}
+{"call": 27197, "smiles": "Cc1ccccc1C(=O)N1CCC(CN2CCN(C)CC2)CC1", "score": -1.1750566959381104, "best_so_far": -0.0064347474835813046}
+{"call": 27198, "smiles": "C[NH+]1CCC[C@@H](C(=O)N2CCC(Cc3ccccc3F)CC2)C1", "score": -1.1125613451004028, "best_so_far": -0.0064347474835813046}
+{"call": 27199, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cl)c(Cl)cc2O)CC1", "score": -0.2706167995929718, "best_so_far": -0.0064347474835813046}
+{"call": 27200, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)ccc1F", "score": -0.8268680572509766, "best_so_far": -0.0064347474835813046}
+{"call": 27201, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.786548137664795, "best_so_far": -0.0064347474835813046}
+{"call": 27202, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.7966780662536621, "best_so_far": -0.0064347474835813046}
+{"call": 27203, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1Cl", "score": -0.9087950587272644, "best_so_far": -0.0064347474835813046}
+{"call": 27204, "smiles": "CNc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)cc1", "score": -1.2358819246292114, "best_so_far": -0.0064347474835813046}
+{"call": 27205, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0663789510726929, "best_so_far": -0.0064347474835813046}
+{"call": 27206, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0953160524368286, "best_so_far": -0.0064347474835813046}
+{"call": 27207, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2cc(F)c(F)cc2F)CC1", "score": -0.2653921842575073, "best_so_far": -0.0064347474835813046}
+{"call": 27208, "smiles": "Cc1cc(F)c(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)cc1F", "score": -0.42877116799354553, "best_so_far": -0.0064347474835813046}
+{"call": 27209, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2cc(F)c(F)cc2F)CC1", "score": -0.26308563351631165, "best_so_far": -0.0064347474835813046}
+{"call": 27210, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2cc(F)c(F)cc2F)CC1", "score": -0.3564583659172058, "best_so_far": -0.0064347474835813046}
+{"call": 27211, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.46494260430336, "best_so_far": -0.0064347474835813046}
+{"call": 27212, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940640687942505, "best_so_far": -0.0064347474835813046}
+{"call": 27213, "smiles": "O=C(c1cnc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4730108678340912, "best_so_far": -0.0064347474835813046}
+{"call": 27214, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c4ccccc34)CC2)cc1", "score": -0.5702128410339355, "best_so_far": -0.0064347474835813046}
+{"call": 27215, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H](C)C(C)C)CC2)cc1C", "score": -0.6931784152984619, "best_so_far": -0.0064347474835813046}
+{"call": 27216, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H](C)C(C)C)CC2)cc1F", "score": -0.6289194226264954, "best_so_far": -0.0064347474835813046}
+{"call": 27217, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H](C)C(C)C)CC2)cc1C", "score": -0.6622024774551392, "best_so_far": -0.0064347474835813046}
+{"call": 27218, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H](C)C(C)C)CC2)cc1F", "score": -0.6341044902801514, "best_so_far": -0.0064347474835813046}
+{"call": 27219, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.46493691205978394, "best_so_far": -0.0064347474835813046}
+{"call": 27220, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45917823910713196, "best_so_far": -0.0064347474835813046}
+{"call": 27221, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6011841893196106, "best_so_far": -0.0064347474835813046}
+{"call": 27222, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5887600779533386, "best_so_far": -0.0064347474835813046}
+{"call": 27223, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2950434386730194, "best_so_far": -0.0064347474835813046}
+{"call": 27224, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3455100357532501, "best_so_far": -0.0064347474835813046}
+{"call": 27225, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45847558975219727, "best_so_far": -0.0064347474835813046}
+{"call": 27226, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(O)cc2)CC1", "score": -0.916852593421936, "best_so_far": -0.0064347474835813046}
+{"call": 27227, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C(C)(C)C(C)C)CC2)cn1", "score": -0.7734218239784241, "best_so_far": -0.0064347474835813046}
+{"call": 27228, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.7396626472473145, "best_so_far": -0.0064347474835813046}
+{"call": 27229, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.7320978045463562, "best_so_far": -0.0064347474835813046}
+{"call": 27230, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.7070373296737671, "best_so_far": -0.0064347474835813046}
+{"call": 27231, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.7320981621742249, "best_so_far": -0.0064347474835813046}
+{"call": 27232, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -0.8251492381095886, "best_so_far": -0.0064347474835813046}
+{"call": 27233, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.7314876317977905, "best_so_far": -0.0064347474835813046}
+{"call": 27234, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)nc2)CC1", "score": -0.627381443977356, "best_so_far": -0.0064347474835813046}
+{"call": 27235, "smiles": "Nc1ccc(C(=O)N2CCN(C(=O)C3Cc4ccccc43)CC2)cc1", "score": -0.8500800728797913, "best_so_far": -0.0064347474835813046}
+{"call": 27236, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C(=O)C2Cc3ccccc32)CC1", "score": -0.8421090245246887, "best_so_far": -0.0064347474835813046}
+{"call": 27237, "smiles": "CC1=C(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)CCCC1", "score": -0.8410693407058716, "best_so_far": -0.0064347474835813046}
+{"call": 27238, "smiles": "CN1CC=C(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)CC1", "score": -0.8895777463912964, "best_so_far": -0.0064347474835813046}
+{"call": 27239, "smiles": "CC1(c2ccc(F)cc2)CC[NH+](Cc2ccc3c(c2)OCCO3)CC1", "score": -1.0230740308761597, "best_so_far": -0.0064347474835813046}
+{"call": 27240, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.020383358001709, "best_so_far": -0.0064347474835813046}
+{"call": 27241, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202243566513062, "best_so_far": -0.0064347474835813046}
+{"call": 27242, "smiles": "Cc1cc(O)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.2986794710159302, "best_so_far": -0.0064347474835813046}
+{"call": 27243, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.1412335634231567, "best_so_far": -0.0064347474835813046}
+{"call": 27244, "smiles": "Cc1cccc([C@H]2OCC[C@H]2NC(=O)c2ccc(C)o2)c1", "score": -1.3766958713531494, "best_so_far": -0.0064347474835813046}
+{"call": 27245, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1Cl", "score": -0.7139678001403809, "best_so_far": -0.0064347474835813046}
+{"call": 27246, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)c1ccc(-c2cccc(Br)c2)nc1", "score": -0.9030356407165527, "best_so_far": -0.0064347474835813046}
+{"call": 27247, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.3043420314788818, "best_so_far": -0.0064347474835813046}
+{"call": 27248, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0468072891235352, "best_so_far": -0.0064347474835813046}
+{"call": 27249, "smiles": "CC1CCN(C(=O)CCNC(=O)[C@H]2CC[C@@H](C)C2)CC1", "score": -1.3155614137649536, "best_so_far": -0.0064347474835813046}
+{"call": 27250, "smiles": "C[C@H]1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9609870910644531, "best_so_far": -0.0064347474835813046}
+{"call": 27251, "smiles": "O=C(Nc1ccc(F)cc1)C1(c2ccc(Cl)cc2)CCC1", "score": -1.2808247804641724, "best_so_far": -0.0064347474835813046}
+{"call": 27252, "smiles": "Fc1ccc(NC(c2ccccc2)c2ccc(F)cc2)cc1", "score": -1.2505722045898438, "best_so_far": -0.0064347474835813046}
+{"call": 27253, "smiles": "O=C(Nc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1", "score": -1.1293803453445435, "best_so_far": -0.0064347474835813046}
+{"call": 27254, "smiles": "CS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1", "score": -1.1920958757400513, "best_so_far": -0.0064347474835813046}
+{"call": 27255, "smiles": "C[NH+]1CCN(C(=O)c2ccc(Oc3ccccc3O)cc2)CC1", "score": -1.2543030977249146, "best_so_far": -0.0064347474835813046}
+{"call": 27256, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0203845500946045, "best_so_far": -0.0064347474835813046}
+{"call": 27257, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ncccc1Cl", "score": -0.8738296031951904, "best_so_far": -0.0064347474835813046}
+{"call": 27258, "smiles": "CC1CN(C(=O)Nc2nnc(-c3cccs3)s2)CC(C)O1", "score": -0.9310364127159119, "best_so_far": -0.0064347474835813046}
+{"call": 27259, "smiles": "Cc1c(C(=O)Nc2ccccc2F)cnn1-c1ccc(F)cc1", "score": -0.7989515662193298, "best_so_far": -0.0064347474835813046}
+{"call": 27260, "smiles": "CC1(C)C[C@H]([NH2+]Cc2ccc(-c3ccccc3)cc2)CCO1", "score": -1.5917139053344727, "best_so_far": -0.0064347474835813046}
+{"call": 27261, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.195544958114624, "best_so_far": -0.0064347474835813046}
+{"call": 27262, "smiles": "C[C@@H]1CCN(c2ccccc2NC(=O)N2CCCCC2)C1=O", "score": -1.0920695066452026, "best_so_far": -0.0064347474835813046}
+{"call": 27263, "smiles": "O=C(Cc1cc(F)c(F)cc1F)NCc1ccc(Cl)cc1", "score": -0.8694649338722229, "best_so_far": -0.0064347474835813046}
+{"call": 27264, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.3004119396209717, "best_so_far": -0.0064347474835813046}
+{"call": 27265, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1F", "score": -0.7869494557380676, "best_so_far": -0.0064347474835813046}
+{"call": 27266, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -1.0330207347869873, "best_so_far": -0.0064347474835813046}
+{"call": 27267, "smiles": "Cc1cccc(N2CC[NH+](Cc3nc(C4CC4)no3)CC2)c1", "score": -1.0666180849075317, "best_so_far": -0.0064347474835813046}
+{"call": 27268, "smiles": "C[C@@H]1CCCCN(C(=O)NC2CC[NH+](C3CCOCC3)CC2)C1", "score": -1.3204402923583984, "best_so_far": -0.0064347474835813046}
+{"call": 27269, "smiles": "O=C(c1cc(F)cc2ccncc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44220373034477234, "best_so_far": -0.0064347474835813046}
+{"call": 27270, "smiles": "Nc1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)cc1", "score": -1.034109354019165, "best_so_far": -0.0064347474835813046}
+{"call": 27271, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0893710851669312, "best_so_far": -0.0064347474835813046}
+{"call": 27272, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NCC(F)(F)F)cc2)CC1", "score": -0.9966781139373779, "best_so_far": -0.0064347474835813046}
+{"call": 27273, "smiles": "C[C@@H]1C[C@H](NC(=O)c2ccc(I)cc2)CCN1c1ccccc1", "score": -0.9304338097572327, "best_so_far": -0.0064347474835813046}
+{"call": 27274, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(Cl)cc2)cc1", "score": -1.4579068422317505, "best_so_far": -0.0064347474835813046}
+{"call": 27275, "smiles": "CC1CC[NH+](CCNC(=O)[C@H]2CCC3(CCCC3)O2)CC1", "score": -1.5670640468597412, "best_so_far": -0.0064347474835813046}
+{"call": 27276, "smiles": "Cc1ccccc1N1CCCC[C@@H]1C(=O)Nc1ccc(F)cc1", "score": -1.0168765783309937, "best_so_far": -0.0064347474835813046}
+{"call": 27277, "smiles": "COc1ccc(C(=O)N2CCC[C@H](c3ccc(O)cc3)C2)cc1", "score": -1.2927294969558716, "best_so_far": -0.0064347474835813046}
+{"call": 27278, "smiles": "CCCCC(=O)N1CCC[C@H](NC(=O)[C@H]2CC23CCCC3)C1", "score": -1.4900940656661987, "best_so_far": -0.0064347474835813046}
+{"call": 27279, "smiles": "O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8566617369651794, "best_so_far": -0.0064347474835813046}
+{"call": 27280, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9642699360847473, "best_so_far": -0.0064347474835813046}
+{"call": 27281, "smiles": "O=C(NC1CCCCCC1)N1CCC(c2ccc(F)cc2)CC1", "score": -1.1566135883331299, "best_so_far": -0.0064347474835813046}
+{"call": 27282, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.3050721883773804, "best_so_far": -0.0064347474835813046}
+{"call": 27283, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.1159571409225464, "best_so_far": -0.0064347474835813046}
+{"call": 27284, "smiles": "Cc1cccc(C(=O)NC2(c3ccc(F)cc3)CCC2)c1", "score": -1.4578267335891724, "best_so_far": -0.0064347474835813046}
+{"call": 27285, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2540909051895142, "best_so_far": -0.0064347474835813046}
+{"call": 27286, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.405475378036499, "best_so_far": -0.0064347474835813046}
+{"call": 27287, "smiles": "O=C(Cc1ccc2c(c1)OCO2)NCc1ccc(Br)cc1", "score": -1.296575665473938, "best_so_far": -0.0064347474835813046}
+{"call": 27288, "smiles": "C[NH+]1CCC[C@@H](C(=O)NCc2ccc3c(c2)OCCO3)C1", "score": -1.3538790941238403, "best_so_far": -0.0064347474835813046}
+{"call": 27289, "smiles": "O=C(Cc1ccc(F)cc1)NCc1nc2ccccc2[nH]1", "score": -1.2941603660583496, "best_so_far": -0.0064347474835813046}
+{"call": 27290, "smiles": "CC(C)(O)CC(=O)NCc1ccc(N2CCOCC2)nc1", "score": -1.5595701932907104, "best_so_far": -0.0064347474835813046}
+{"call": 27291, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2cc(F)ccc2s1", "score": -0.9603821039199829, "best_so_far": -0.0064347474835813046}
+{"call": 27292, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.027431845664978, "best_so_far": -0.0064347474835813046}
+{"call": 27293, "smiles": "Cc1cc(NC(=O)c2csc(-c3ccc(Br)cc3)n2)no1", "score": -0.8782981038093567, "best_so_far": -0.0064347474835813046}
+{"call": 27294, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3cccc(Br)c3)C2)cn1", "score": -1.09894597530365, "best_so_far": -0.0064347474835813046}
+{"call": 27295, "smiles": "O=C(C1CCCCCC1)N1CC[NH+](Cc2cccc(O)c2)CC1", "score": -1.411025881767273, "best_so_far": -0.0064347474835813046}
+{"call": 27296, "smiles": "O=C(c1ccncc1F)N1CC[NH+](Cc2cccc(Br)c2)CC1", "score": -0.8601056337356567, "best_so_far": -0.0064347474835813046}
+{"call": 27297, "smiles": "Fc1ccc(CN2CCN(Cc3cccc(Br)c3)CC2)cc1", "score": -1.1710649728775024, "best_so_far": -0.0064347474835813046}
+{"call": 27298, "smiles": "Cc1cnc(NC(=O)N2CC[C@@H](c3cccc(Cl)c3)C2)s1", "score": -0.8606917858123779, "best_so_far": -0.0064347474835813046}
+{"call": 27299, "smiles": "O=C(Nc1ccc(-c2cccs2)cc1)c1ccc2[nH]ncc2c1", "score": -1.0297054052352905, "best_so_far": -0.0064347474835813046}
+{"call": 27300, "smiles": "N#Cc1ccc(N2CCN(C(=O)c3cc(Cl)c(F)cc3F)CC2)cc1", "score": -0.2766924798488617, "best_so_far": -0.0064347474835813046}
+{"call": 27301, "smiles": "O=C(NCCc1ccc(O)cc1)c1ccc2c(c1)OCO2", "score": -1.4481337070465088, "best_so_far": -0.0064347474835813046}
+{"call": 27302, "smiles": "[NH3+][C@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1c1cccc(F)c1", "score": -0.7706049084663391, "best_so_far": -0.0064347474835813046}
+{"call": 27303, "smiles": "Cc1cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c(F)cc1F", "score": -0.09044697880744934, "best_so_far": -0.0064347474835813046}
+{"call": 27304, "smiles": "O=C(c1cc2ccccc2[nH]1)N1CCN(c2cc(F)c(F)cc2F)CC1", "score": -0.28264254331588745, "best_so_far": -0.0064347474835813046}
+{"call": 27305, "smiles": "Cc1cc(O)c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1C", "score": -0.30977246165275574, "best_so_far": -0.0064347474835813046}
+{"call": 27306, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCC(c2nc3ccccc3o2)CC1", "score": -0.2014126032590866, "best_so_far": -0.0064347474835813046}
+{"call": 27307, "smiles": "C[C@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2", "score": -1.2551809549331665, "best_so_far": -0.0064347474835813046}
+{"call": 27308, "smiles": "C[C@@]1(c2ccc(F)cc2)CCN(C(=O)c2ccc3c(c2)OCO3)C1", "score": -0.8879329562187195, "best_so_far": -0.0064347474835813046}
+{"call": 27309, "smiles": "C[C@H](NC(=O)c1ccc(I)cc1)c1ccc2c(c1)OCO2", "score": -1.12179434299469, "best_so_far": -0.0064347474835813046}
+{"call": 27310, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(F)c1", "score": -1.040093183517456, "best_so_far": -0.0064347474835813046}
+{"call": 27311, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.921012818813324, "best_so_far": -0.0064347474835813046}
+{"call": 27312, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9894266724586487, "best_so_far": -0.0064347474835813046}
+{"call": 27313, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9952643513679504, "best_so_far": -0.0064347474835813046}
+{"call": 27314, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -1.0528208017349243, "best_so_far": -0.0064347474835813046}
+{"call": 27315, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2cccc(O)c2)CC1", "score": -1.1484498977661133, "best_so_far": -0.0064347474835813046}
+{"call": 27316, "smiles": "Cc1cccc(CN2CCN(C(=O)c3ccccc3C)CC2)c1", "score": -1.1575790643692017, "best_so_far": -0.0064347474835813046}
+{"call": 27317, "smiles": "O=C(c1cccc(F)c1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.9519180655479431, "best_so_far": -0.0064347474835813046}
+{"call": 27318, "smiles": "O=C(c1cccc([O-])c1)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.06825852394104, "best_so_far": -0.0064347474835813046}
+{"call": 27319, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3cccc(F)c3)C2)[nH]1", "score": -1.1546484231948853, "best_so_far": -0.0064347474835813046}
+{"call": 27320, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)s1", "score": -0.8177487254142761, "best_so_far": -0.0064347474835813046}
+{"call": 27321, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)cs1", "score": -1.099007487297058, "best_so_far": -0.0064347474835813046}
+{"call": 27322, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3cccc(Br)c3)C2)o1", "score": -1.1407655477523804, "best_so_far": -0.0064347474835813046}
+{"call": 27323, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9310715794563293, "best_so_far": -0.0064347474835813046}
+{"call": 27324, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)no1", "score": -1.2201191186904907, "best_so_far": -0.0064347474835813046}
+{"call": 27325, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0749467611312866, "best_so_far": -0.0064347474835813046}
+{"call": 27326, "smiles": "Cc1cc(Br)ccc1N1CCC(NC(=O)c2ccccc2)CC1", "score": -0.9523355960845947, "best_so_far": -0.0064347474835813046}
+{"call": 27327, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.2192164659500122, "best_so_far": -0.0064347474835813046}
+{"call": 27328, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cn1", "score": -1.001994013786316, "best_so_far": -0.0064347474835813046}
+{"call": 27329, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(O)cc1", "score": -1.4298268556594849, "best_so_far": -0.0064347474835813046}
+{"call": 27330, "smiles": "Cn1cc(NC(=O)c2snnc2-c2ccc(Cl)cc2)cn1", "score": -0.806775689125061, "best_so_far": -0.0064347474835813046}
+{"call": 27331, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2o1", "score": -1.1625458002090454, "best_so_far": -0.0064347474835813046}
+{"call": 27332, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(F)cc2s1", "score": -0.8320711851119995, "best_so_far": -0.0064347474835813046}
+{"call": 27333, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2s1", "score": -0.8600949645042419, "best_so_far": -0.0064347474835813046}
+{"call": 27334, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(O)cc3)sc2c1", "score": -1.108799695968628, "best_so_far": -0.0064347474835813046}
+{"call": 27335, "smiles": "Nc1cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c(F)cc1F", "score": -0.029794352129101753, "best_so_far": -0.0064347474835813046}
+{"call": 27336, "smiles": "Cc1cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c(O)cc1F", "score": -0.2350548505783081, "best_so_far": -0.0064347474835813046}
+{"call": 27337, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2nc3ccccc3s2)CC1", "score": 0.006141488905996084, "best_so_far": 0.006141488905996084}
+{"call": 27338, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.1068108081817627, "best_so_far": 0.006141488905996084}
+{"call": 27339, "smiles": "Cc1cc(F)c(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1C", "score": -0.36796069145202637, "best_so_far": 0.006141488905996084}
+{"call": 27340, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.091915063560009, "best_so_far": 0.006141488905996084}
+{"call": 27341, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCC(c2nc3ccccc3[nH]2)CC1", "score": -0.0024050583597272635, "best_so_far": 0.006141488905996084}
+{"call": 27342, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.011948349885642529, "best_so_far": 0.006141488905996084}
+{"call": 27343, "smiles": "O=C(c1coc2ccccc12)N1CCN(c2cc(F)c(F)cc2F)CC1", "score": -0.2630649209022522, "best_so_far": 0.006141488905996084}
+{"call": 27344, "smiles": "O=C(c1cc2ccccc2[nH]1)N1CCN(c2cc(F)c(F)cc2F)CC1", "score": -0.3178035318851471, "best_so_far": 0.006141488905996084}
+{"call": 27345, "smiles": "O=C(c1coc2ccccc12)N1CCN(c2cc(F)c(F)cc2F)CC1", "score": -0.26270371675491333, "best_so_far": 0.006141488905996084}
+{"call": 27346, "smiles": "N#Cc1ccc(C(=O)N2CCN(c3cc(F)c(F)cc3F)CC2)nc1", "score": -0.2549906075000763, "best_so_far": 0.006141488905996084}
+{"call": 27347, "smiles": "Cc1cc(C)c(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1C", "score": -0.45504119992256165, "best_so_far": 0.006141488905996084}
+{"call": 27348, "smiles": "O=C(c1cc(F)c(Cl)cc1Cl)N1CCC(c2nc3ccccc3[nH]2)CC1", "score": 0.09763296693563461, "best_so_far": 0.09763296693563461}
+{"call": 27349, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCC(c2nc3ccccc3[nH]2)CC1", "score": -0.0545358769595623, "best_so_far": 0.09763296693563461}
+{"call": 27350, "smiles": "Cc1cc(F)c(F)cc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1", "score": -0.214535653591156, "best_so_far": 0.09763296693563461}
+{"call": 27351, "smiles": "Cn1cc(NC(=O)c2cc[nH]c2-c2ccc(F)cc2)cn1", "score": -1.2023379802703857, "best_so_far": 0.09763296693563461}
+{"call": 27352, "smiles": "Cn1ccc(NC(=O)c2ccnn2-c2ccc(F)cc2)n1", "score": -1.0347824096679688, "best_so_far": 0.09763296693563461}
+{"call": 27353, "smiles": "Cn1ccc(NC(=O)c2cn[nH]c2-c2ccc(F)cc2)n1", "score": -0.9616149663925171, "best_so_far": 0.09763296693563461}
+{"call": 27354, "smiles": "Cn1cc(NC(=O)c2cc[nH]c2-c2ccc(Br)cc2)cn1", "score": -1.1076421737670898, "best_so_far": 0.09763296693563461}
+{"call": 27355, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3cccc(O)c3)C2)cn1", "score": -1.233203649520874, "best_so_far": 0.09763296693563461}
+{"call": 27356, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3cccc(Br)c3)C2)s1", "score": -0.9316771626472473, "best_so_far": 0.09763296693563461}
+{"call": 27357, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3cccc(F)c3)C2)cs1", "score": -0.9036304354667664, "best_so_far": 0.09763296693563461}
+{"call": 27358, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3cccc(F)c3)C2)s1", "score": -1.0292168855667114, "best_so_far": 0.09763296693563461}
+{"call": 27359, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "score": -0.8485373258590698, "best_so_far": 0.09763296693563461}
+{"call": 27360, "smiles": "Cc1ccc2oc(C(=O)NCc3ccc(Cl)cc3)cc2c1", "score": -1.108936071395874, "best_so_far": 0.09763296693563461}
+{"call": 27361, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2[nH]1", "score": -0.9419503211975098, "best_so_far": 0.09763296693563461}
+{"call": 27362, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "score": -0.7944844961166382, "best_so_far": 0.09763296693563461}
+{"call": 27363, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2nc(O)sc2c1", "score": -0.8804460763931274, "best_so_far": 0.09763296693563461}
+{"call": 27364, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(F)cc2o1", "score": -1.040696382522583, "best_so_far": 0.09763296693563461}
+{"call": 27365, "smiles": "Cc1ccn2cc(C(=O)NCc3ccc(O)cc3)[nH+]c2c1", "score": -1.284332513809204, "best_so_far": 0.09763296693563461}
+{"call": 27366, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2o1", "score": -1.0441433191299438, "best_so_far": 0.09763296693563461}
+{"call": 27367, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ncccc3N)CC2)cc1", "score": -0.9826843738555908, "best_so_far": 0.09763296693563461}
+{"call": 27368, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCOCC3)C2)c(F)c1", "score": -1.0652962923049927, "best_so_far": 0.09763296693563461}
+{"call": 27369, "smiles": "Fc1cccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1", "score": -1.2190146446228027, "best_so_far": 0.09763296693563461}
+{"call": 27370, "smiles": "Cc1ccccc1-c1cccc(NC(=O)[C@@H]2CCC[NH+](C)C2)c1", "score": -1.2393770217895508, "best_so_far": 0.09763296693563461}
+{"call": 27371, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.5311139822006226, "best_so_far": 0.09763296693563461}
+{"call": 27372, "smiles": "O=C(Nc1cc(F)ccc1F)c1ccc(C2CCOCC2)cc1", "score": -1.0205395221710205, "best_so_far": 0.09763296693563461}
+{"call": 27373, "smiles": "Fc1ccc(NC2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "score": -1.1843641996383667, "best_so_far": 0.09763296693563461}
+{"call": 27374, "smiles": "O=C(N[C@H]1CC12CCC2)c1ccc(C(F)(F)F)cc1", "score": -1.113703966140747, "best_so_far": 0.09763296693563461}
+{"call": 27375, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.05157470703125, "best_so_far": 0.09763296693563461}
+{"call": 27376, "smiles": "Cc1[nH]c(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)c[nH+]1", "score": -1.090431571006775, "best_so_far": 0.09763296693563461}
+{"call": 27377, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8033912777900696, "best_so_far": 0.09763296693563461}
+{"call": 27378, "smiles": "CCOc1ccc(CN2CCC(C(C)C)CC2)cn1", "score": -1.481400728225708, "best_so_far": 0.09763296693563461}
+{"call": 27379, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.8360380530357361, "best_so_far": 0.09763296693563461}
+{"call": 27380, "smiles": "CC(C)COc1ccc(OCc2ccccc2)cc1", "score": -1.6782833337783813, "best_so_far": 0.09763296693563461}
+{"call": 27381, "smiles": "O=C(NCC(O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.303749680519104, "best_so_far": 0.09763296693563461}
+{"call": 27382, "smiles": "C[NH+]1CCC(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)CC1", "score": -1.2351081371307373, "best_so_far": 0.09763296693563461}
+{"call": 27383, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9791470766067505, "best_so_far": 0.09763296693563461}
+{"call": 27384, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.173885703086853, "best_so_far": 0.09763296693563461}
+{"call": 27385, "smiles": "Cc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1522176265716553, "best_so_far": 0.09763296693563461}
+{"call": 27386, "smiles": "COCC1CCC(NCc2cc(C)ccc2C)CC1", "score": -1.5954337120056152, "best_so_far": 0.09763296693563461}
+{"call": 27387, "smiles": "Cc1nc2ccccn2c1C(=O)NCc1cccc(F)c1", "score": -0.9628798365592957, "best_so_far": 0.09763296693563461}
+{"call": 27388, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0911991596221924, "best_so_far": 0.09763296693563461}
+{"call": 27389, "smiles": "C[C@H](O)CNC(=O)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -1.0857990980148315, "best_so_far": 0.09763296693563461}
+{"call": 27390, "smiles": "CC(C)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1049091815948486, "best_so_far": 0.09763296693563461}
+{"call": 27391, "smiles": "CC1CN(C(=O)Nc2ccc(C(=O)O)cc2)CC(C)O1", "score": -1.4445464611053467, "best_so_far": 0.09763296693563461}
+{"call": 27392, "smiles": "Cn1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)cn1", "score": -0.9337874054908752, "best_so_far": 0.09763296693563461}
+{"call": 27393, "smiles": "CCC(N=C(O)C1CCCN(Cc2ccccc2)C1)c1ccc(F)cc1", "score": -1.1373281478881836, "best_so_far": 0.09763296693563461}
+{"call": 27394, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1cc(Cl)ccc1F", "score": -0.7887891530990601, "best_so_far": 0.09763296693563461}
+{"call": 27395, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.041244387626648, "best_so_far": 0.09763296693563461}
+{"call": 27396, "smiles": "O=C(O)CN=C(O)Cc1ccc(OCc2ccccc2)cc1", "score": -1.5746304988861084, "best_so_far": 0.09763296693563461}
+{"call": 27397, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccncc3F)cc2)CC1", "score": -0.9361169934272766, "best_so_far": 0.09763296693563461}
+{"call": 27398, "smiles": "C[C@@H]1CCC[NH+](CC(=O)NCc2cc3ccccc3o2)C1", "score": -1.507204294204712, "best_so_far": 0.09763296693563461}
+{"call": 27399, "smiles": "O=C(Nc1ccc(F)cc1Cl)C1CC[NH+](C2CCCCC2)CC1", "score": -0.7411180138587952, "best_so_far": 0.09763296693563461}
+{"call": 27400, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(C3CCCCC3)C2=O)cc1", "score": -1.083907961845398, "best_so_far": 0.09763296693563461}
+{"call": 27401, "smiles": "O=C(Nc1ncccc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.813461422920227, "best_so_far": 0.09763296693563461}
+{"call": 27402, "smiles": "Nc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9010633826255798, "best_so_far": 0.09763296693563461}
+{"call": 27403, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9184311032295227, "best_so_far": 0.09763296693563461}
+{"call": 27404, "smiles": "O=C(Nc1ccccn1)C1CCN(c2ccc(F)cc2F)CC1", "score": -0.8712173700332642, "best_so_far": 0.09763296693563461}
+{"call": 27405, "smiles": "O=C(Cc1ccccc1O)N[C@H]1CCCN(c2ccccc2)C1", "score": -1.3899924755096436, "best_so_far": 0.09763296693563461}
+{"call": 27406, "smiles": "O=C(CC[NH+]1CCOCC1)Nc1ccc(-c2ccccc2)cc1", "score": -1.529388666152954, "best_so_far": 0.09763296693563461}
+{"call": 27407, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0707907676696777, "best_so_far": 0.09763296693563461}
+{"call": 27408, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1Br", "score": -0.6911585927009583, "best_so_far": 0.09763296693563461}
+{"call": 27409, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1133376359939575, "best_so_far": 0.09763296693563461}
+{"call": 27410, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.1023333072662354, "best_so_far": 0.09763296693563461}
+{"call": 27411, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(S)cc1", "score": -1.1806526184082031, "best_so_far": 0.09763296693563461}
+{"call": 27412, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.4280346632003784, "best_so_far": 0.09763296693563461}
+{"call": 27413, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.915189266204834, "best_so_far": 0.09763296693563461}
+{"call": 27414, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)cc1", "score": -0.9940181970596313, "best_so_far": 0.09763296693563461}
+{"call": 27415, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2379767894744873, "best_so_far": 0.09763296693563461}
+{"call": 27416, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "score": -0.814281702041626, "best_so_far": 0.09763296693563461}
+{"call": 27417, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]ncc3c2)cc1Cl", "score": -0.893697202205658, "best_so_far": 0.09763296693563461}
+{"call": 27418, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cc1", "score": -1.5758591890335083, "best_so_far": 0.09763296693563461}
+{"call": 27419, "smiles": "Cc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.232714295387268, "best_so_far": 0.09763296693563461}
+{"call": 27420, "smiles": "Fc1ccc(CN2CCC(Nc3ccc(F)cc3)CC2)cc1", "score": -1.2482173442840576, "best_so_far": 0.09763296693563461}
+{"call": 27421, "smiles": "Cc1nc2ccc(CNC(=O)Cc3ccccc3)cc2[nH]1", "score": -1.2600940465927124, "best_so_far": 0.09763296693563461}
+{"call": 27422, "smiles": "CC[C@@H](F)C(=O)NC1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.226372241973877, "best_so_far": 0.09763296693563461}
+{"call": 27423, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.3418259620666504, "best_so_far": 0.09763296693563461}
+{"call": 27424, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1017045974731445, "best_so_far": 0.09763296693563461}
+{"call": 27425, "smiles": "Cc1ccc(CCC(=O)N[C@@H]2CCC[C@H](S(C)(=O)=O)C2)cc1", "score": -1.468573808670044, "best_so_far": 0.09763296693563461}
+{"call": 27426, "smiles": "Cc1ccc(Cl)cc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -0.994003415107727, "best_so_far": 0.09763296693563461}
+{"call": 27427, "smiles": "Cc1nc2ccc(CNC(=O)c3cccc(Br)c3)cc2[nH]1", "score": -0.9515592455863953, "best_so_far": 0.09763296693563461}
+{"call": 27428, "smiles": "Cc1cnccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9497890472412109, "best_so_far": 0.09763296693563461}
+{"call": 27429, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)cc1", "score": -0.941616952419281, "best_so_far": 0.09763296693563461}
+{"call": 27430, "smiles": "Cc1ccc(NC(=O)[C@H]2CCN(C3CCCCC3)C2=O)cc1", "score": -1.1405924558639526, "best_so_far": 0.09763296693563461}
+{"call": 27431, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(F)cc2O)cc1", "score": -1.0726678371429443, "best_so_far": 0.09763296693563461}
+{"call": 27432, "smiles": "Cc1cc(NC(=O)c2ccc(C(=O)O)cc2)ccc1Br", "score": -1.111981749534607, "best_so_far": 0.09763296693563461}
+{"call": 27433, "smiles": "CC(C)N=C(O)CNC(=O)c1ccc(C(C)(C)C)cc1", "score": -1.3246841430664062, "best_so_far": 0.09763296693563461}
+{"call": 27434, "smiles": "CCCCCCCCCCCCCCCCCCc1ccc(C(=O)NCC)cc1", "score": -1.4771736860275269, "best_so_far": 0.09763296693563461}
+{"call": 27435, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1cc(F)ccc1F", "score": -0.9274271130561829, "best_so_far": 0.09763296693563461}
+{"call": 27436, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cccc(F)c1Br", "score": -0.8143975138664246, "best_so_far": 0.09763296693563461}
+{"call": 27437, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9527115225791931, "best_so_far": 0.09763296693563461}
+{"call": 27438, "smiles": "Cc1ccc(NC(=O)N2CCC[NH+](C3CCCCC3)CC2)cc1", "score": -1.3189458847045898, "best_so_far": 0.09763296693563461}
+{"call": 27439, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9454050660133362, "best_so_far": 0.09763296693563461}
+{"call": 27440, "smiles": "O=C(N[C@@H]1CC12CC[NH2+]CC2)N1CCCC[C@H]1c1ccccc1", "score": -1.4310115575790405, "best_so_far": 0.09763296693563461}
+{"call": 27441, "smiles": "Cc1cc(NC(=O)N2CCCC[C@H]2c2ccccc2Cl)n(C)n1", "score": -0.6410871148109436, "best_so_far": 0.09763296693563461}
+{"call": 27442, "smiles": "O=C(Nc1cccc(F)c1)N1CCCC[C@H]1c1ccccc1O", "score": -1.1839797496795654, "best_so_far": 0.09763296693563461}
+{"call": 27443, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(C)s3)s2)cc1", "score": -0.8159621953964233, "best_so_far": 0.09763296693563461}
+{"call": 27444, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.517128348350525, "best_so_far": 0.09763296693563461}
+{"call": 27445, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8626872897148132, "best_so_far": 0.09763296693563461}
+{"call": 27446, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0360826253890991, "best_so_far": 0.09763296693563461}
+{"call": 27447, "smiles": "O=C(Nc1ccc(F)cc1Br)c1ccc(N2CCOCC2)cc1", "score": -0.9335876107215881, "best_so_far": 0.09763296693563461}
+{"call": 27448, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -1.1015554666519165, "best_so_far": 0.09763296693563461}
+{"call": 27449, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9612300395965576, "best_so_far": 0.09763296693563461}
+{"call": 27450, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.9818452000617981, "best_so_far": 0.09763296693563461}
+{"call": 27451, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1ccc2cc[nH]c2c1", "score": -0.8744168281555176, "best_so_far": 0.09763296693563461}
+{"call": 27452, "smiles": "Cc1ccc(C(=O)NCc2ccc3[nH]ccc3c2)cc1Cl", "score": -1.075852394104004, "best_so_far": 0.09763296693563461}
+{"call": 27453, "smiles": "Nc1ccc(CNC(=O)c2ccc3cn[nH]c3c2)cc1Cl", "score": -0.8521081209182739, "best_so_far": 0.09763296693563461}
+{"call": 27454, "smiles": "O=C(NCc1cn2ccccc2[nH+]1)c1ccc(Cl)c(F)c1", "score": -0.9761432409286499, "best_so_far": 0.09763296693563461}
+{"call": 27455, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8014600276947021, "best_so_far": 0.09763296693563461}
+{"call": 27456, "smiles": "Cc1ccc(Cl)cc1NC(=O)c1cccnc1C1CCCCC1", "score": -0.7686691284179688, "best_so_far": 0.09763296693563461}
+{"call": 27457, "smiles": "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc2ncsc2c1", "score": -0.5571228265762329, "best_so_far": 0.09763296693563461}
+{"call": 27458, "smiles": "Cc1cc(Br)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9333508014678955, "best_so_far": 0.09763296693563461}
+{"call": 27459, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.1280766725540161, "best_so_far": 0.09763296693563461}
+{"call": 27460, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)[C@H]1CCCC[C@@H]1O", "score": -1.0561871528625488, "best_so_far": 0.09763296693563461}
+{"call": 27461, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0480436086654663, "best_so_far": 0.09763296693563461}
+{"call": 27462, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2272814512252808, "best_so_far": 0.09763296693563461}
+{"call": 27463, "smiles": "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc2n[nH]nc2c1", "score": -0.5371695160865784, "best_so_far": 0.09763296693563461}
+{"call": 27464, "smiles": "N#Cc1ccc(C(=O)Nc2scnc2C2CCCCC2)cc1", "score": -1.0153104066848755, "best_so_far": 0.09763296693563461}
+{"call": 27465, "smiles": "Cn1cc(NC(=O)c2ccc(Cl)s2)c(C2CCCCC2)n1", "score": -0.8737276196479797, "best_so_far": 0.09763296693563461}
+{"call": 27466, "smiles": "O=C(Nc1scnc1C1CCCCC1)c1ccc2ncsc2c1", "score": -0.6732574105262756, "best_so_far": 0.09763296693563461}
+{"call": 27467, "smiles": "Cc1ccc(Br)cc1NC(=O)N1CCCC[C@H]1c1ccccc1", "score": -0.9054492712020874, "best_so_far": 0.09763296693563461}
+{"call": 27468, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCCC[C@H]1c1ccccc1", "score": -0.9273774027824402, "best_so_far": 0.09763296693563461}
+{"call": 27469, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCCC[C@H]1c1ccccc1", "score": -1.0256543159484863, "best_so_far": 0.09763296693563461}
+{"call": 27470, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2)c(C)c1", "score": -1.0848121643066406, "best_so_far": 0.09763296693563461}
+{"call": 27471, "smiles": "Cc1ccc(F)c(NC(=O)c2cccnc2C2CCCCC2)c1", "score": -0.8758201599121094, "best_so_far": 0.09763296693563461}
+{"call": 27472, "smiles": "O=C(Nc1cc(F)ccc1F)c1ccccc1C1CCCCC1", "score": -0.8943461775779724, "best_so_far": 0.09763296693563461}
+{"call": 27473, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccccc1C1CCCCC1", "score": -0.8679999709129333, "best_so_far": 0.09763296693563461}
+{"call": 27474, "smiles": "Cc1ccc(Cl)c(NC(=O)c2ccccc2C2CCCCC2)c1", "score": -0.9017443060874939, "best_so_far": 0.09763296693563461}
+{"call": 27475, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1O", "score": -0.8758060336112976, "best_so_far": 0.09763296693563461}
+{"call": 27476, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.7400789260864258, "best_so_far": 0.09763296693563461}
+{"call": 27477, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.811729907989502, "best_so_far": 0.09763296693563461}
+{"call": 27478, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8082133531570435, "best_so_far": 0.09763296693563461}
+{"call": 27479, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cccc(F)c1F", "score": -0.7709180116653442, "best_so_far": 0.09763296693563461}
+{"call": 27480, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cccc(Br)c1O", "score": -0.8125144839286804, "best_so_far": 0.09763296693563461}
+{"call": 27481, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cccc(O)c1F", "score": -0.8994882106781006, "best_so_far": 0.09763296693563461}
+{"call": 27482, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cccc(O)c1F", "score": -0.904433012008667, "best_so_far": 0.09763296693563461}
+{"call": 27483, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)s1", "score": -1.0422213077545166, "best_so_far": 0.09763296693563461}
+{"call": 27484, "smiles": "Cc1ccc(-c2nsc(NC(=O)c3cnc(C)s3)n2)cc1", "score": -0.6902890801429749, "best_so_far": 0.09763296693563461}
+{"call": 27485, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)o1", "score": -0.9260537624359131, "best_so_far": 0.09763296693563461}
+{"call": 27486, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3c[nH]c(C)c3)s2)cc1", "score": -0.9224545955657959, "best_so_far": 0.09763296693563461}
+{"call": 27487, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2[nH]ncc2c1", "score": -0.9039307832717896, "best_so_far": 0.09763296693563461}
+{"call": 27488, "smiles": "Cc1ccc(CNC(=O)c2ccc3scnc3c2)cc1O", "score": -1.0927143096923828, "best_so_far": 0.09763296693563461}
+{"call": 27489, "smiles": "O=C(NCc1ccc(O)c(F)c1)c1cc2ccccc2o1", "score": -1.1767520904541016, "best_so_far": 0.09763296693563461}
+{"call": 27490, "smiles": "Cc1ccc(CNC(=O)N2CCCc3ncnn32)cc1C", "score": -0.948020339012146, "best_so_far": 0.09763296693563461}
+{"call": 27491, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8543350100517273, "best_so_far": 0.09763296693563461}
+{"call": 27492, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8871362805366516, "best_so_far": 0.09763296693563461}
+{"call": 27493, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0570260286331177, "best_so_far": 0.09763296693563461}
+{"call": 27494, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0185633897781372, "best_so_far": 0.09763296693563461}
+{"call": 27495, "smiles": "Fc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1", "score": -1.280524492263794, "best_so_far": 0.09763296693563461}
+{"call": 27496, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)Cc2c[nH]c3ccccc23)C1", "score": -1.3600711822509766, "best_so_far": 0.09763296693563461}
+{"call": 27497, "smiles": "Nc1ccc(CN2CCN(C(=O)[C@H]3CC=CCC3)CC2)cc1", "score": -1.357065200805664, "best_so_far": 0.09763296693563461}
+{"call": 27498, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Br)c1", "score": -0.9621656537055969, "best_so_far": 0.09763296693563461}
+{"call": 27499, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cc1", "score": -1.5781577825546265, "best_so_far": 0.09763296693563461}
+{"call": 27500, "smiles": "Nc1ccc(NC(=O)c2cc(N3CCCC3)ccc2F)c(F)c1", "score": -0.72284334897995, "best_so_far": 0.09763296693563461}
+{"call": 27501, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(O)cc3)ccc2o1", "score": -1.196735143661499, "best_so_far": 0.09763296693563461}
+{"call": 27502, "smiles": "Cn1cc(S(=O)(=O)Nc2ccc(-c3ccc(Cl)cc3)cc2)cn1", "score": -1.0692379474639893, "best_so_far": 0.09763296693563461}
+{"call": 27503, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "score": -0.8625472784042358, "best_so_far": 0.09763296693563461}
+{"call": 27504, "smiles": "Nc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.0926752090454102, "best_so_far": 0.09763296693563461}
+{"call": 27505, "smiles": "O=C(N[C@H]1CCCN(c2cccc(Cl)c2)C1)c1ccccc1F", "score": -0.978545069694519, "best_so_far": 0.09763296693563461}
+{"call": 27506, "smiles": "Cn1nccc1NC(=O)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.686037003993988, "best_so_far": 0.09763296693563461}
+{"call": 27507, "smiles": "[2H]c1ccc(CNC(=O)c2ccc3[nH]c(C)nc3c2)cc1", "score": -0.9749590754508972, "best_so_far": 0.09763296693563461}
+{"call": 27508, "smiles": "CCCCC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1", "score": -1.5369504690170288, "best_so_far": 0.09763296693563461}
+{"call": 27509, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3F)C2)cc1", "score": -1.0474977493286133, "best_so_far": 0.09763296693563461}
+{"call": 27510, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(I)cc1F", "score": -0.9458470940589905, "best_so_far": 0.09763296693563461}
+{"call": 27511, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)[C@H]1CCC[C@@H](F)C1", "score": -1.0918641090393066, "best_so_far": 0.09763296693563461}
+{"call": 27512, "smiles": "Cc1ccc(C(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)c(Cl)c1", "score": -0.9555109739303589, "best_so_far": 0.09763296693563461}
+{"call": 27513, "smiles": "COc1ccc(NC(=O)COc2ccccc2Cl)cc1", "score": -1.5306169986724854, "best_so_far": 0.09763296693563461}
+{"call": 27514, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1906617879867554, "best_so_far": 0.09763296693563461}
+{"call": 27515, "smiles": "O=C1C(Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.3256560564041138, "best_so_far": 0.09763296693563461}
+{"call": 27516, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cc2ccccc2[nH]1", "score": -1.0916880369186401, "best_so_far": 0.09763296693563461}
+{"call": 27517, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.294068694114685, "best_so_far": 0.09763296693563461}
+{"call": 27518, "smiles": "Cc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1C", "score": -1.3184963464736938, "best_so_far": 0.09763296693563461}
+{"call": 27519, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9566911458969116, "best_so_far": 0.09763296693563461}
+{"call": 27520, "smiles": "O=C(CC1CCCCC1)N[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.402957797050476, "best_so_far": 0.09763296693563461}
+{"call": 27521, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2Cl)C1)c1ccc(F)cc1", "score": -0.8925111293792725, "best_so_far": 0.09763296693563461}
+{"call": 27522, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(Cl)c1", "score": -0.9390001893043518, "best_so_far": 0.09763296693563461}
+{"call": 27523, "smiles": "O=C(Cc1noc(-c2ccc(I)cc2)n1)N[C@H]1CCOC1", "score": -1.1579148769378662, "best_so_far": 0.09763296693563461}
+{"call": 27524, "smiles": "CC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1", "score": -1.100326418876648, "best_so_far": 0.09763296693563461}
+{"call": 27525, "smiles": "O=C(Nc1ccccc1N1CCCC1=O)c1cccc(Br)c1", "score": -1.013654351234436, "best_so_far": 0.09763296693563461}
+{"call": 27526, "smiles": "Cc1ccc(N)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1", "score": -0.9267051219940186, "best_so_far": 0.09763296693563461}
+{"call": 27527, "smiles": "O=C(N[C@H]1CCC[C@@H]1c1ccccc1)c1cc2ccccc2o1", "score": -1.1497056484222412, "best_so_far": 0.09763296693563461}
+{"call": 27528, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CCN(c2ccccc2)CC1", "score": -0.90850830078125, "best_so_far": 0.09763296693563461}
+{"call": 27529, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8339143991470337, "best_so_far": 0.09763296693563461}
+{"call": 27530, "smiles": "O=C(Nc1ccccc1N1CCOCC1)c1cc(Br)ccc1Cl", "score": -0.8310283422470093, "best_so_far": 0.09763296693563461}
+{"call": 27531, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)c1cc(-c2ccc(Cl)cc2Cl)on1", "score": -0.5198819041252136, "best_so_far": 0.09763296693563461}
+{"call": 27532, "smiles": "Cc1ccc(O)c(NC(=O)c2csc(-c3ccccc3F)n2)c1", "score": -0.7538772225379944, "best_so_far": 0.09763296693563461}
+{"call": 27533, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)c(F)c1", "score": -0.7867769002914429, "best_so_far": 0.09763296693563461}
+{"call": 27534, "smiles": "O=C(N[C@@H]1CC12CCC2)c1cc(-c2ccccc2Cl)[nH]n1", "score": -0.9117923378944397, "best_so_far": 0.09763296693563461}
+{"call": 27535, "smiles": "O=C(Nc1ccc(-c2ccc(Br)cc2)nn1)c1ccccc1O", "score": -0.8393253684043884, "best_so_far": 0.09763296693563461}
+{"call": 27536, "smiles": "Cc1csc(NC(=O)c2ccc(-c3n[nH]c(C)n3)cc2)n1", "score": -0.8688957095146179, "best_so_far": 0.09763296693563461}
+{"call": 27537, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "score": -1.5066694021224976, "best_so_far": 0.09763296693563461}
+{"call": 27538, "smiles": "[NH3+]C1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.1694726943969727, "best_so_far": 0.09763296693563461}
+{"call": 27539, "smiles": "O=C(NC1CCN(C(=O)CCCO)CC1)c1ccc(Br)cc1", "score": -1.3681074380874634, "best_so_far": 0.09763296693563461}
+{"call": 27540, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -1.0960760116577148, "best_so_far": 0.09763296693563461}
+{"call": 27541, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)no1", "score": -1.1801942586898804, "best_so_far": 0.09763296693563461}
+{"call": 27542, "smiles": "Cc1cc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0544806718826294, "best_so_far": 0.09763296693563461}
+{"call": 27543, "smiles": "CC(C)c1ccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)cc1", "score": -1.0469069480895996, "best_so_far": 0.09763296693563461}
+{"call": 27544, "smiles": "NC(=O)c1ccc(C(=O)Nc2ccc(F)c(O)c2)cc1", "score": -1.2993181943893433, "best_so_far": 0.09763296693563461}
+{"call": 27545, "smiles": "O=C(c1ccc(C(F)(F)F)cc1)N1CC[NH+](C2CC2)CC1", "score": -0.8582829833030701, "best_so_far": 0.09763296693563461}
+{"call": 27546, "smiles": "O=C(NC[C@@H](O)c1ccc(Cl)cc1)N1CCC2(CCC2)C1", "score": -1.3614763021469116, "best_so_far": 0.09763296693563461}
+{"call": 27547, "smiles": "Cc1cccc(C(=O)CNC(=O)c2ccc(Cl)cc2)c1", "score": -1.455570101737976, "best_so_far": 0.09763296693563461}
+{"call": 27548, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0151370763778687, "best_so_far": 0.09763296693563461}
+{"call": 27549, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2Cl)C1)c1ccc(F)cc1", "score": -0.9986188411712646, "best_so_far": 0.09763296693563461}
+{"call": 27550, "smiles": "N=C(O)CN1CCC(NC(=O)c2ccc(Br)cc2)CC1", "score": -1.2773683071136475, "best_so_far": 0.09763296693563461}
+{"call": 27551, "smiles": "Cc1cc(-c2ccccc2)ccc1NC(=O)c1ccc(F)cc1", "score": -1.085883617401123, "best_so_far": 0.09763296693563461}
+{"call": 27552, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCCO1", "score": -1.4751243591308594, "best_so_far": 0.09763296693563461}
+{"call": 27553, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(Cl)n1", "score": -1.0541045665740967, "best_so_far": 0.09763296693563461}
+{"call": 27554, "smiles": "O=C(N[C@H]1CCC(F)(F)C1)c1ccn(-c2ccccc2)n1", "score": -1.2908737659454346, "best_so_far": 0.09763296693563461}
+{"call": 27555, "smiles": "O=C(c1cc(F)ccc1F)N1CCCC[C@H]1CC1CCOCC1", "score": -0.9306773543357849, "best_so_far": 0.09763296693563461}
+{"call": 27556, "smiles": "C[C@H]1CCCCN(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)C1", "score": -1.3956971168518066, "best_so_far": 0.09763296693563461}
+{"call": 27557, "smiles": "Cc1ccc(N)c(C(=O)N2CC[NH+](CC3CCOCC3)CC2)c1", "score": -1.115607738494873, "best_so_far": 0.09763296693563461}
+{"call": 27558, "smiles": "Cc1ccc(C(=O)N2CCCC[C@@H]2CC2CCCCC2)c(Cl)c1", "score": -0.8518742322921753, "best_so_far": 0.09763296693563461}
+{"call": 27559, "smiles": "Cc1cc(C(=O)Nc2ccc(N3CCCC3=O)cc2C)n[nH]1", "score": -0.97687828540802, "best_so_far": 0.09763296693563461}
+{"call": 27560, "smiles": "C[NH+]1CCCC[C@H]1C(=O)Nc1cc(-c2ccc(Cl)cc2Cl)on1", "score": -0.5647757649421692, "best_so_far": 0.09763296693563461}
+{"call": 27561, "smiles": "Cc1cc(C(=O)Nc2ccc(N3CCCC3=O)cc2C)n[nH]1", "score": -0.8825675249099731, "best_so_far": 0.09763296693563461}
+{"call": 27562, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)c1cc(-c2ccc(Cl)cc2Cl)[nH]n1", "score": -0.36512547731399536, "best_so_far": 0.09763296693563461}
+{"call": 27563, "smiles": "O=C(Nc1cc(F)ccc1F)c1csc(-c2ccccc2F)n1", "score": -0.5643562078475952, "best_so_far": 0.09763296693563461}
+{"call": 27564, "smiles": "Cc1ccc(F)cc1NC(=O)c1csc(-c2ccccc2F)n1", "score": -0.6195998787879944, "best_so_far": 0.09763296693563461}
+{"call": 27565, "smiles": "O=C(N[C@H]1CCN(c2cc(F)ccc2F)C1)c1ccccc1O", "score": -0.8347693085670471, "best_so_far": 0.09763296693563461}
+{"call": 27566, "smiles": "Cc1ccc(C)c(C(=O)N[C@H]2CCN(c3ccccc3Cl)C2)c1", "score": -0.7862566709518433, "best_so_far": 0.09763296693563461}
+{"call": 27567, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccc(Cl)cc1)c1ccc(O)cc1O", "score": -0.9630842208862305, "best_so_far": 0.09763296693563461}
+{"call": 27568, "smiles": "O=C(c1ccc(Cl)cc1)C1CCCN1C(=O)c1ccc(Cl)o1", "score": -0.9205293655395508, "best_so_far": 0.09763296693563461}
+{"call": 27569, "smiles": "CC(C)[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.7147887945175171, "best_so_far": 0.09763296693563461}
+{"call": 27570, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)c(C)n1", "score": -0.7656846046447754, "best_so_far": 0.09763296693563461}
+{"call": 27571, "smiles": "O=C(N[C@@H]1C[C@H]1c1cc(I)ccc1F)c1ccc(F)cn1", "score": -0.578549861907959, "best_so_far": 0.09763296693563461}
+{"call": 27572, "smiles": "O=C(Nc1ccc(-c2ccccc2)nc1)c1cc(F)ccc1Br", "score": -0.8499265313148499, "best_so_far": 0.09763296693563461}
+{"call": 27573, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccc(N3CCCCC3)cn2)c1", "score": -0.9921326637268066, "best_so_far": 0.09763296693563461}
+{"call": 27574, "smiles": "Cc1ccc(Br)cc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9230083227157593, "best_so_far": 0.09763296693563461}
+{"call": 27575, "smiles": "Cc1ccc(CNC(=O)c2cc3ccccc3o2)cc1F", "score": -1.1359658241271973, "best_so_far": 0.09763296693563461}
+{"call": 27576, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cc2ccccc2[nH]1", "score": -1.0916904211044312, "best_so_far": 0.09763296693563461}
+{"call": 27577, "smiles": "Nc1cc(C(=O)NCc2cc3ccccc3o2)ccc1F", "score": -1.0948865413665771, "best_so_far": 0.09763296693563461}
+{"call": 27578, "smiles": "O=C(Nc1ncnn1-c1ccccc1)c1cc2ccccc2s1", "score": -0.9240794777870178, "best_so_far": 0.09763296693563461}
+{"call": 27579, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.1907835006713867, "best_so_far": 0.09763296693563461}
+{"call": 27580, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)N1CCCOCC1", "score": -1.271361231803894, "best_so_far": 0.09763296693563461}
+{"call": 27581, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)ns1", "score": -1.1131486892700195, "best_so_far": 0.09763296693563461}
+{"call": 27582, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(F)cc3)oc2c1", "score": -1.306556224822998, "best_so_far": 0.09763296693563461}
+{"call": 27583, "smiles": "O=C(NC[C@@H]1CCCC1(F)F)NC1CCCCC1", "score": -1.53339684009552, "best_so_far": 0.09763296693563461}
+{"call": 27584, "smiles": "Cc1cc(F)ccc1C(=O)N1CCOC[C@H]1CC1CCCCC1", "score": -1.0431525707244873, "best_so_far": 0.09763296693563461}
+{"call": 27585, "smiles": "O=C1C[C@H](C(=O)N2CC[NH+](CC3CCCCC3)CC2)CCN1", "score": -1.2670189142227173, "best_so_far": 0.09763296693563461}
+{"call": 27586, "smiles": "C[C@@H]1C[C@@]2(CCO1)CN(C(=O)c1ccc(C(C)(C)C)cc1)CCO2", "score": -1.2610918283462524, "best_so_far": 0.09763296693563461}
+{"call": 27587, "smiles": "CS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1", "score": -0.9488992691040039, "best_so_far": 0.09763296693563461}
+{"call": 27588, "smiles": "CS(=O)(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1", "score": -0.9497038722038269, "best_so_far": 0.09763296693563461}
+{"call": 27589, "smiles": "CS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1", "score": -0.9426389932632446, "best_so_far": 0.09763296693563461}
+{"call": 27590, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1ccn(-c2ccc(Cl)cc2Cl)n1", "score": -0.6164199113845825, "best_so_far": 0.09763296693563461}
+{"call": 27591, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)c1ccn(-c2ccc(Cl)cc2Cl)n1", "score": -0.3965572714805603, "best_so_far": 0.09763296693563461}
+{"call": 27592, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)c1cc(-c2ccc(Cl)cc2F)[nH]n1", "score": -0.49903181195259094, "best_so_far": 0.09763296693563461}
+{"call": 27593, "smiles": "N[C@@H]1CCCC[C@@H]1NC(=O)c1ccn(-c2ccc(Cl)cc2Cl)n1", "score": -0.4906042814254761, "best_so_far": 0.09763296693563461}
+{"call": 27594, "smiles": "Cc1ccc(F)cc1NC(=O)c1ccn(-c2ccccc2Cl)n1", "score": -0.693049430847168, "best_so_far": 0.09763296693563461}
+{"call": 27595, "smiles": "Cc1ccc(C)c(NC(=O)c2ccn(-c3ccccc3F)n2)c1", "score": -0.8358243107795715, "best_so_far": 0.09763296693563461}
+{"call": 27596, "smiles": "O=C(Nc1cc(F)ccc1Cl)c1csc(-c2ccccc2F)n1", "score": -0.50226891040802, "best_so_far": 0.09763296693563461}
+{"call": 27597, "smiles": "Cc1ccc(Cl)c(NC(=O)c2ccn(-c3ccccc3F)n2)c1", "score": -0.7057435512542725, "best_so_far": 0.09763296693563461}
+{"call": 27598, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)c1cc(-c2ccc(Cl)cc2Cl)[nH]n1", "score": -0.39000484347343445, "best_so_far": 0.09763296693563461}
+{"call": 27599, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1cc(-c2ccc(Cl)cc2Cl)[nH]n1", "score": -0.5605784058570862, "best_so_far": 0.09763296693563461}
+{"call": 27600, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)c1cc(-c2ccc(Cl)cc2Cl)[nH]n1", "score": -0.4848640561103821, "best_so_far": 0.09763296693563461}
+{"call": 27601, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)c1cc(-c2ccc(Cl)cc2Cl)[nH]n1", "score": -0.32369735836982727, "best_so_far": 0.09763296693563461}
+{"call": 27602, "smiles": "O=C(N[C@H]1C[C@@H]1c1cc(F)ccc1F)c1ccc(F)cc1", "score": -0.805018424987793, "best_so_far": 0.09763296693563461}
+{"call": 27603, "smiles": "O=C(N[C@H]1CCO[C@H](c2cc(F)ccc2F)C1)c1ccccc1", "score": -1.1898162364959717, "best_so_far": 0.09763296693563461}
+{"call": 27604, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@@H]2c2cc(F)ccc2F)cn1", "score": -0.8604410886764526, "best_so_far": 0.09763296693563461}
+{"call": 27605, "smiles": "O=C(N[C@@H]1CCN(c2cc(F)ccc2F)C1)c1ccccc1Cl", "score": -0.6492701768875122, "best_so_far": 0.09763296693563461}
+{"call": 27606, "smiles": "Cc1ccc(F)cc1NC(=O)c1csc(-c2ccccc2F)n1", "score": -0.620049238204956, "best_so_far": 0.09763296693563461}
+{"call": 27607, "smiles": "Cc1ccc(F)c(NC(=O)c2noc(-c3ccccc3Cl)n2)c1", "score": -0.6758826375007629, "best_so_far": 0.09763296693563461}
+{"call": 27608, "smiles": "O=C(Nc1cc(O)ccc1F)c1csc(-c2ccccc2Cl)n1", "score": -0.7040108442306519, "best_so_far": 0.09763296693563461}
+{"call": 27609, "smiles": "Cc1ccc(C)c(C(=O)Nc2nnc(-c3ccccc3Cl)s2)c1", "score": -0.5094506144523621, "best_so_far": 0.09763296693563461}
+{"call": 27610, "smiles": "Cc1ccc(N2CCC(C(=O)N3CCC[C@H]3C(C)C)CC2)cc1", "score": -0.88444584608078, "best_so_far": 0.09763296693563461}
+{"call": 27611, "smiles": "CC(C)[C@@H]1CCCN1C(=O)[C@@H]1CCCN(c2ccc(Br)cc2)C1", "score": -0.691653847694397, "best_so_far": 0.09763296693563461}
+{"call": 27612, "smiles": "CC(C)[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(Br)cc2)nc1", "score": -0.6277992129325867, "best_so_far": 0.09763296693563461}
+{"call": 27613, "smiles": "CC(C)[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.881603479385376, "best_so_far": 0.09763296693563461}
+{"call": 27614, "smiles": "Cc1ccc(C)c(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)c1", "score": -0.9523203372955322, "best_so_far": 0.09763296693563461}
+{"call": 27615, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CCC[C@H]1c1ccc(F)cc1", "score": -0.8808311820030212, "best_so_far": 0.09763296693563461}
+{"call": 27616, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)c(C)n1", "score": -0.7781588435173035, "best_so_far": 0.09763296693563461}
+{"call": 27617, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1O", "score": -0.919169545173645, "best_so_far": 0.09763296693563461}
+{"call": 27618, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2Cl)C1)c1cc(F)ccc1F", "score": -0.7496287226676941, "best_so_far": 0.09763296693563461}
+{"call": 27619, "smiles": "O=C(N[C@H]1CCN(c2ccccc2F)C1)c1cc(F)ccc1Cl", "score": -0.6564382910728455, "best_so_far": 0.09763296693563461}
+{"call": 27620, "smiles": "O=C(N[C@H]1CCN(c2ccccc2F)C1)c1cc(F)ccc1Cl", "score": -0.6476311683654785, "best_so_far": 0.09763296693563461}
+{"call": 27621, "smiles": "Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCN(c2ccccc2F)C1", "score": -0.711279034614563, "best_so_far": 0.09763296693563461}
+{"call": 27622, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0152220726013184, "best_so_far": 0.09763296693563461}
+{"call": 27623, "smiles": "C[C@@H](Cc1ccccc1)[NH+]1CCN(C(=O)c2ccccc2)CC1", "score": -1.4514802694320679, "best_so_far": 0.09763296693563461}
+{"call": 27624, "smiles": "Oc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Br", "score": -1.3974409103393555, "best_so_far": 0.09763296693563461}
+{"call": 27625, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@@H](c2ccccc2)C1", "score": -0.9062476754188538, "best_so_far": 0.09763296693563461}
+{"call": 27626, "smiles": "Cc1ccc(O[C@@H](C)C(=O)N2CC[NH+](C(C)C)CC2)cc1", "score": -1.270887017250061, "best_so_far": 0.09763296693563461}
+{"call": 27627, "smiles": "O=C(c1ccc(F)cc1)N1CCC(S(=O)(=O)c2cccnc2)CC1", "score": -1.0338833332061768, "best_so_far": 0.09763296693563461}
+{"call": 27628, "smiles": "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0067243576049805, "best_so_far": 0.09763296693563461}
+{"call": 27629, "smiles": "Cc1ccc(CNC2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.3056174516677856, "best_so_far": 0.09763296693563461}
+{"call": 27630, "smiles": "O=C(N[C@H]1CCN(C2CCCCC2)C1=O)c1ccc(F)cc1", "score": -1.0378799438476562, "best_so_far": 0.09763296693563461}
+{"call": 27631, "smiles": "[NH3+]c1ccc(C2CC(NC(=O)Cc3ccccc3)C2)cc1", "score": -1.5687071084976196, "best_so_far": 0.09763296693563461}
+{"call": 27632, "smiles": "Cc1cc(F)ccc1C[NH+]1CCN(C(=O)C2CCCCC2)CC1", "score": -0.985184907913208, "best_so_far": 0.09763296693563461}
+{"call": 27633, "smiles": "Fc1ccc(NCc2ccc(-c3ccc(F)cc3)nc2)cc1", "score": -1.1268932819366455, "best_so_far": 0.09763296693563461}
+{"call": 27634, "smiles": "C[NH+]1CCC[C@H](NC(=O)c2cccc(CC(F)(F)F)c2)C1", "score": -1.081682562828064, "best_so_far": 0.09763296693563461}
+{"call": 27635, "smiles": "CC(=O)N1CCC(CN2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0546467304229736, "best_so_far": 0.09763296693563461}
+{"call": 27636, "smiles": "Cc1cc(Cl)ccc1NC(=O)C1CC[NH+](C2CCCCC2)CC1", "score": -0.867493748664856, "best_so_far": 0.09763296693563461}
+{"call": 27637, "smiles": "CCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1", "score": -0.5544049143791199, "best_so_far": 0.09763296693563461}
+{"call": 27638, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c([O-])c1", "score": -1.1361058950424194, "best_so_far": 0.09763296693563461}
+{"call": 27639, "smiles": "c1ccc(CN2CCN3CC[NH+](Cc4ccccc4)C[C@@H]3C2)cc1", "score": -1.4821494817733765, "best_so_far": 0.09763296693563461}
+{"call": 27640, "smiles": "Nc1ccc(NC(=O)NCc2ccccn2)cc1", "score": -1.632204532623291, "best_so_far": 0.09763296693563461}
+{"call": 27641, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.05735445022583, "best_so_far": 0.09763296693563461}
+{"call": 27642, "smiles": "O=C1CCCN1c1nc2ccc(NCc3ccccc3)cc2s1", "score": -0.9402667284011841, "best_so_far": 0.09763296693563461}
+{"call": 27643, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(O)cc2)CC1", "score": -1.4624680280685425, "best_so_far": 0.09763296693563461}
+{"call": 27644, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9749943614006042, "best_so_far": 0.09763296693563461}
+{"call": 27645, "smiles": "O=C(NCCc1ccc2c(c1)OCCO2)[C@@H]1CC12CCC2", "score": -1.5314574241638184, "best_so_far": 0.09763296693563461}
+{"call": 27646, "smiles": "Cc1ccccc1CC(=O)N[C@H]1CCCC[C@@H]1c1ccccc1", "score": -1.2805856466293335, "best_so_far": 0.09763296693563461}
+{"call": 27647, "smiles": "CC(=O)N[C@H]1CCCN(C(=O)c2ccc(N)c(Cl)c2)C1", "score": -0.9310246109962463, "best_so_far": 0.09763296693563461}
+{"call": 27648, "smiles": "CC(C)c1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1", "score": -1.0715067386627197, "best_so_far": 0.09763296693563461}
+{"call": 27649, "smiles": "Cc1ccc(CNc2cc(C)nc(-c3ccccc3)n2)cc1", "score": -1.2195744514465332, "best_so_far": 0.09763296693563461}
+{"call": 27650, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9722765684127808, "best_so_far": 0.09763296693563461}
+{"call": 27651, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1052204370498657, "best_so_far": 0.09763296693563461}
+{"call": 27652, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)[nH]1", "score": -1.351144552230835, "best_so_far": 0.09763296693563461}
+{"call": 27653, "smiles": "O=C(c1ccc(F)nc1)N1CCC[C@H]([C@H](O)c2ccccc2)C1", "score": -1.0443767309188843, "best_so_far": 0.09763296693563461}
+{"call": 27654, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.041089653968811, "best_so_far": 0.09763296693563461}
+{"call": 27655, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1", "score": -1.1342544555664062, "best_so_far": 0.09763296693563461}
+{"call": 27656, "smiles": "Cc1coc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1", "score": -1.2971553802490234, "best_so_far": 0.09763296693563461}
+{"call": 27657, "smiles": "O=C([O-])N1CCN(C(=O)c2cccc(-c3nn[n-]n3)c2)CC1", "score": -0.9295547604560852, "best_so_far": 0.09763296693563461}
+{"call": 27658, "smiles": "Cc1cc([NH3+])ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.206891417503357, "best_so_far": 0.09763296693563461}
+{"call": 27659, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)no1", "score": -1.112941026687622, "best_so_far": 0.09763296693563461}
+{"call": 27660, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2F)CC1)N1CCOCC1", "score": -0.9757470488548279, "best_so_far": 0.09763296693563461}
+{"call": 27661, "smiles": "Cc1cc(Br)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.8739530444145203, "best_so_far": 0.09763296693563461}
+{"call": 27662, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(I)cc1O", "score": -1.0497066974639893, "best_so_far": 0.09763296693563461}
+{"call": 27663, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.1845815181732178, "best_so_far": 0.09763296693563461}
+{"call": 27664, "smiles": "Cc1cc(O)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.163730502128601, "best_so_far": 0.09763296693563461}
+{"call": 27665, "smiles": "CC(COc1ccc(F)cc1)NCc1ccccc1", "score": -1.6822457313537598, "best_so_far": 0.09763296693563461}
+{"call": 27666, "smiles": "O=C(c1ccc(O)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.47094255685806274, "best_so_far": 0.09763296693563461}
+{"call": 27667, "smiles": "Cc1cc(NC(=O)N2CCC3(CC2)CCS3(=O)=O)ccc1Cl", "score": -1.013477087020874, "best_so_far": 0.09763296693563461}
+{"call": 27668, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4874316453933716, "best_so_far": 0.09763296693563461}
+{"call": 27669, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210433065891266, "best_so_far": 0.09763296693563461}
+{"call": 27670, "smiles": "Cc1cc(C(=O)N2CCN(c3ccccc3)[C@@H](C)C2)cc(C)c1O", "score": -0.6760485172271729, "best_so_far": 0.09763296693563461}
+{"call": 27671, "smiles": "C[C@@H]1CN(C(=O)[C@@H]2CCCC[C@H]2[NH3+])CC[NH+]1Cc1ccccc1", "score": -1.0899083614349365, "best_so_far": 0.09763296693563461}
+{"call": 27672, "smiles": "C[C@@H]1C[C@H](c2ccccc2)CN(C(=O)c2ccc(C[NH3+])nc2)C1", "score": -1.0948911905288696, "best_so_far": 0.09763296693563461}
+{"call": 27673, "smiles": "Cc1ccccc1C(=O)NCCCOc1ccccc1", "score": -1.621196985244751, "best_so_far": 0.09763296693563461}
+{"call": 27674, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1058975458145142, "best_so_far": 0.09763296693563461}
+{"call": 27675, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9307454228401184, "best_so_far": 0.09763296693563461}
+{"call": 27676, "smiles": "C[C@@H]1COCCN1c1ccc(NC(=O)c2ccc(Br)cc2)cc1", "score": -1.07871675491333, "best_so_far": 0.09763296693563461}
+{"call": 27677, "smiles": "CCc1ccc(CNC(=O)c2cc(C)[nH]n2)cc1", "score": -1.5349247455596924, "best_so_far": 0.09763296693563461}
+{"call": 27678, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c([NH3+])c1", "score": -1.2471728324890137, "best_so_far": 0.09763296693563461}
+{"call": 27679, "smiles": "O=C(NCC(O)=NCCC1CCCCC1)c1ccc(Cl)nc1", "score": -1.1430741548538208, "best_so_far": 0.09763296693563461}
+{"call": 27680, "smiles": "CC(C)(C)[C@H]1CN(C(=O)Nc2ccc(Br)cc2F)CCO1", "score": -0.9215907454490662, "best_so_far": 0.09763296693563461}
+{"call": 27681, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)c2ccc3c(c2)CCCC3)C1", "score": -1.188693881034851, "best_so_far": 0.09763296693563461}
+{"call": 27682, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(OC2CCCCC2)CC1", "score": -1.0598667860031128, "best_so_far": 0.09763296693563461}
+{"call": 27683, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)CC3CCCCC3)CC2)nn1", "score": -1.1001996994018555, "best_so_far": 0.09763296693563461}
+{"call": 27684, "smiles": "Cc1cc(N)ccc1C(=O)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.0176414251327515, "best_so_far": 0.09763296693563461}
+{"call": 27685, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.0114879608154297, "best_so_far": 0.09763296693563461}
+{"call": 27686, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)ccc1F", "score": -0.4100247919559479, "best_so_far": 0.09763296693563461}
+{"call": 27687, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.5497591495513916, "best_so_far": 0.09763296693563461}
+{"call": 27688, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.28523752093315125, "best_so_far": 0.09763296693563461}
+{"call": 27689, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4346845746040344, "best_so_far": 0.09763296693563461}
+{"call": 27690, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4375930726528168, "best_so_far": 0.09763296693563461}
+{"call": 27691, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5136260390281677, "best_so_far": 0.09763296693563461}
+{"call": 27692, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1N", "score": -0.46647894382476807, "best_so_far": 0.09763296693563461}
+{"call": 27693, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41469815373420715, "best_so_far": 0.09763296693563461}
+{"call": 27694, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.43636685609817505, "best_so_far": 0.09763296693563461}
+{"call": 27695, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3454713821411133, "best_so_far": 0.09763296693563461}
+{"call": 27696, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.34789419174194336, "best_so_far": 0.09763296693563461}
+{"call": 27697, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5439032316207886, "best_so_far": 0.09763296693563461}
+{"call": 27698, "smiles": "C[C@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CCN1c1ccccc1", "score": -0.408314049243927, "best_so_far": 0.09763296693563461}
+{"call": 27699, "smiles": "Cc1cc(C(=O)N2CC[C@@H](c3ccccc3)[C@H](C)C2)cc(C)c1Cl", "score": -0.48190540075302124, "best_so_far": 0.09763296693563461}
+{"call": 27700, "smiles": "Cc1ccc2cc(C(=O)N3CC[C@H](c4ccccc4)[C@H](C)C3)ccc2n1", "score": -0.5516253709793091, "best_so_far": 0.09763296693563461}
+{"call": 27701, "smiles": "C[C@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CC[C@H]1c1ccccc1", "score": -0.45505064725875854, "best_so_far": 0.09763296693563461}
+{"call": 27702, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)C1CCCCC1", "score": -0.9404739141464233, "best_so_far": 0.09763296693563461}
+{"call": 27703, "smiles": "Cc1cc(Cl)ccc1NC(=O)[C@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.9002322554588318, "best_so_far": 0.09763296693563461}
+{"call": 27704, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH2+]C[C@H]1C1CCCCC1", "score": -0.8816373944282532, "best_so_far": 0.09763296693563461}
+{"call": 27705, "smiles": "N#Cc1ccccc1NC(=O)NCC1CCCCC1", "score": -1.5966564416885376, "best_so_far": 0.09763296693563461}
+{"call": 27706, "smiles": "CC(C)(C)C1CCN(C(=O)Nc2ccc(Br)cc2F)CC1", "score": -0.681277871131897, "best_so_far": 0.09763296693563461}
+{"call": 27707, "smiles": "CC(C)(C)c1ccc(NC(=O)c2cc(Br)ccc2N)cc1", "score": -0.8992595672607422, "best_so_far": 0.09763296693563461}
+{"call": 27708, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](C(C)(C)C)C2)c(C)c1", "score": -1.1571216583251953, "best_so_far": 0.09763296693563461}
+{"call": 27709, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CC[NH+](C(C)(C)C)CC1", "score": -0.857441782951355, "best_so_far": 0.09763296693563461}
+{"call": 27710, "smiles": "Cc1cccc(C(=O)N2CCNCC2)c1", "score": -1.7042068243026733, "best_so_far": 0.09763296693563461}
+{"call": 27711, "smiles": "O=C(c1cccc(F)c1)N1CCNCC1", "score": -1.6738601922988892, "best_so_far": 0.09763296693563461}
+{"call": 27712, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)ccc1Cl", "score": -0.7509390711784363, "best_so_far": 0.09763296693563461}
+{"call": 27713, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)[C@@H]([NH3+])C(C)C)CC2)ccc1Cl", "score": -0.5750547051429749, "best_so_far": 0.09763296693563461}
+{"call": 27714, "smiles": "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -1.17366361618042, "best_so_far": 0.09763296693563461}
+{"call": 27715, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)n1", "score": -1.2322434186935425, "best_so_far": 0.09763296693563461}
+{"call": 27716, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.1106178760528564, "best_so_far": 0.09763296693563461}
+{"call": 27717, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060333251953125, "best_so_far": 0.09763296693563461}
+{"call": 27718, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4788888096809387, "best_so_far": 0.09763296693563461}
+{"call": 27719, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1N", "score": -0.4983067214488983, "best_so_far": 0.09763296693563461}
+{"call": 27720, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34956684708595276, "best_so_far": 0.09763296693563461}
+{"call": 27721, "smiles": "O=C(c1ccc(O)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.631521999835968, "best_so_far": 0.09763296693563461}
+{"call": 27722, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41315755248069763, "best_so_far": 0.09763296693563461}
+{"call": 27723, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4131474494934082, "best_so_far": 0.09763296693563461}
+{"call": 27724, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4279461205005646, "best_so_far": 0.09763296693563461}
+{"call": 27725, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1Cl", "score": -0.4103764295578003, "best_so_far": 0.09763296693563461}
+{"call": 27726, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5442577004432678, "best_so_far": 0.09763296693563461}
+{"call": 27727, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.34218961000442505, "best_so_far": 0.09763296693563461}
+{"call": 27728, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1O", "score": -0.5391117334365845, "best_so_far": 0.09763296693563461}
+{"call": 27729, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1Cl", "score": -0.34209248423576355, "best_so_far": 0.09763296693563461}
+{"call": 27730, "smiles": "C[C@@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CC[C@H]1c1ccccc1", "score": -0.3890906572341919, "best_so_far": 0.09763296693563461}
+{"call": 27731, "smiles": "Cc1cc(C(=O)N2CC[C@H](c3ccccc3)[C@H](C)C2)cc(C)c1F", "score": -0.566176176071167, "best_so_far": 0.09763296693563461}
+{"call": 27732, "smiles": "C[C@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CC[C@@H]1c1ccccc1", "score": -0.4650380313396454, "best_so_far": 0.09763296693563461}
+{"call": 27733, "smiles": "C[C@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CC[C@H]1c1ccccc1", "score": -0.4632610082626343, "best_so_far": 0.09763296693563461}
+{"call": 27734, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4882022738456726, "best_so_far": 0.09763296693563461}
+{"call": 27735, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41884082555770874, "best_so_far": 0.09763296693563461}
+{"call": 27736, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.36633870005607605, "best_so_far": 0.09763296693563461}
+{"call": 27737, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1O", "score": -0.630501925945282, "best_so_far": 0.09763296693563461}
+{"call": 27738, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1O", "score": -0.6044403910636902, "best_so_far": 0.09763296693563461}
+{"call": 27739, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(C)c(F)c3)CC2)ccc1F", "score": -0.5372250080108643, "best_so_far": 0.09763296693563461}
+{"call": 27740, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3880576491355896, "best_so_far": 0.09763296693563461}
+{"call": 27741, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.40196236968040466, "best_so_far": 0.09763296693563461}
+{"call": 27742, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210335910320282, "best_so_far": 0.09763296693563461}
+{"call": 27743, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4129008948802948, "best_so_far": 0.09763296693563461}
+{"call": 27744, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.39547228813171387, "best_so_far": 0.09763296693563461}
+{"call": 27745, "smiles": "O=C(c1ccc(F)c(Br)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.2555010914802551, "best_so_far": 0.09763296693563461}
+{"call": 27746, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5696249008178711, "best_so_far": 0.09763296693563461}
+{"call": 27747, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4183012843132019, "best_so_far": 0.09763296693563461}
+{"call": 27748, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.5043115615844727, "best_so_far": 0.09763296693563461}
+{"call": 27749, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4792343080043793, "best_so_far": 0.09763296693563461}
+{"call": 27750, "smiles": "O=C(Nc1ccc(Cl)cc1F)C1CC[NH+](C2CCCCC2)CC1", "score": -0.7942297458648682, "best_so_far": 0.09763296693563461}
+{"call": 27751, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ncccc2Cl)CC1", "score": -0.7971500754356384, "best_so_far": 0.09763296693563461}
+{"call": 27752, "smiles": "C[NH+]1CCC2(CCN(C(=O)N[C@H]3CCC4(CCCC4)C3)CC2)CC1", "score": -1.2929319143295288, "best_so_far": 0.09763296693563461}
+{"call": 27753, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -1.07147216796875, "best_so_far": 0.09763296693563461}
+{"call": 27754, "smiles": "CCC[C@H](C(=O)NCc1ccccc1)C(=O)N1CCOCC1", "score": -1.5351624488830566, "best_so_far": 0.09763296693563461}
+{"call": 27755, "smiles": "Nc1ccc(N2CC[NH+](CC(=O)Nc3ccccc3)CC2)cc1", "score": -1.4336321353912354, "best_so_far": 0.09763296693563461}
+{"call": 27756, "smiles": "Cc1cccc(NC(=O)[C@H]2C[C@H](c3ccc(Cl)cc3)C2)c1", "score": -1.1121513843536377, "best_so_far": 0.09763296693563461}
+{"call": 27757, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(O)cc3)cc2)CC1", "score": -1.510536551475525, "best_so_far": 0.09763296693563461}
+{"call": 27758, "smiles": "O=C(Nc1cccc(F)c1)N1CCCN(c2ccccc2)CC1", "score": -1.4648991823196411, "best_so_far": 0.09763296693563461}
+{"call": 27759, "smiles": "Cn1cc2ccc(C(=O)NCc3ccc(Br)cc3)cc2n1", "score": -0.9481385946273804, "best_so_far": 0.09763296693563461}
+{"call": 27760, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -0.9949287176132202, "best_so_far": 0.09763296693563461}
+{"call": 27761, "smiles": "NS(=O)(=O)c1ccc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)o1", "score": -1.2432788610458374, "best_so_far": 0.09763296693563461}
+{"call": 27762, "smiles": "CCOc1ccc(CN2CCN(C(C)C)CC2)cc1", "score": -1.5805314779281616, "best_so_far": 0.09763296693563461}
+{"call": 27763, "smiles": "C[C@@H](CNC(=O)N1CCCCC1)C[NH+]1CCOC(C)(C)C1", "score": -1.568724513053894, "best_so_far": 0.09763296693563461}
+{"call": 27764, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.070014476776123, "best_so_far": 0.09763296693563461}
+{"call": 27765, "smiles": "O=C(N[C@@H]1CCO[C@H]1C1CCCCC1)N1CC[NH+]2CCC[C@@H]2C1", "score": -1.1131627559661865, "best_so_far": 0.09763296693563461}
+{"call": 27766, "smiles": "CCCC1CCN(C(=O)NCc2nnc3ccccn23)CC1", "score": -1.011590600013733, "best_so_far": 0.09763296693563461}
+{"call": 27767, "smiles": "[NH3+]C1CCC(NC(=O)c2ccc(N3CCCCCC3)cc2)CC1", "score": -1.2540769577026367, "best_so_far": 0.09763296693563461}
+{"call": 27768, "smiles": "O=C(CCc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.442932367324829, "best_so_far": 0.09763296693563461}
+{"call": 27769, "smiles": "CC1CC[NH+](C[C@H]2CCCCN2C(=O)c2ccccc2O)CC1", "score": -1.1014370918273926, "best_so_far": 0.09763296693563461}
+{"call": 27770, "smiles": "Cc1ccc(NC(=O)C2(c3ccccc3)CCCCC2)c(Cl)c1", "score": -1.1310102939605713, "best_so_far": 0.09763296693563461}
+{"call": 27771, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8990316987037659, "best_so_far": 0.09763296693563461}
+{"call": 27772, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccn2)CC1", "score": -1.027083158493042, "best_so_far": 0.09763296693563461}
+{"call": 27773, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0273070335388184, "best_so_far": 0.09763296693563461}
+{"call": 27774, "smiles": "Cc1ccc(CC(=O)NCc2cc3ccccc3o2)cc1", "score": -1.5171302556991577, "best_so_far": 0.09763296693563461}
+{"call": 27775, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1cccc(F)c1)N1CC[C@@H](F)C1", "score": -1.091126561164856, "best_so_far": 0.09763296693563461}
+{"call": 27776, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1037009954452515, "best_so_far": 0.09763296693563461}
+{"call": 27777, "smiles": "Fc1ccc(C[NH+]2CC[C@@H](Cc3ccc(Cl)cc3F)C2)cc1", "score": -0.9245867729187012, "best_so_far": 0.09763296693563461}
+{"call": 27778, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.9638423323631287, "best_so_far": 0.09763296693563461}
+{"call": 27779, "smiles": "C[C@@H](Cc1ccccc1)NC(=O)N1CCOC2(CCC2)C1", "score": -1.593726634979248, "best_so_far": 0.09763296693563461}
+{"call": 27780, "smiles": "O=C(Cc1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1", "score": -1.3143740892410278, "best_so_far": 0.09763296693563461}
+{"call": 27781, "smiles": "Cc1cccc(C[NH+]2CCC[C@H](Oc3ccc(Br)cc3)C2)n1", "score": -1.1747430562973022, "best_so_far": 0.09763296693563461}
+{"call": 27782, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)C3CCCCC3)C2=O)cc1", "score": -1.1235098838806152, "best_so_far": 0.09763296693563461}
+{"call": 27783, "smiles": "Cc1ccc(F)c(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "score": -0.9669084548950195, "best_so_far": 0.09763296693563461}
+{"call": 27784, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Cl)c1", "score": -0.9082196950912476, "best_so_far": 0.09763296693563461}
+{"call": 27785, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)C1CCCCC1", "score": -0.9335718750953674, "best_so_far": 0.09763296693563461}
+{"call": 27786, "smiles": "Cc1cc(O)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.2568995952606201, "best_so_far": 0.09763296693563461}
+{"call": 27787, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cc(F)ccc1O", "score": -1.0746889114379883, "best_so_far": 0.09763296693563461}
+{"call": 27788, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1307317018508911, "best_so_far": 0.09763296693563461}
+{"call": 27789, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1325459480285645, "best_so_far": 0.09763296693563461}
+{"call": 27790, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1238690614700317, "best_so_far": 0.09763296693563461}
+{"call": 27791, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9704719185829163, "best_so_far": 0.09763296693563461}
+{"call": 27792, "smiles": "Nc1cc(C(=O)NCCCc2ccccc2)nc2ccccc12", "score": -1.0090852975845337, "best_so_far": 0.09763296693563461}
+{"call": 27793, "smiles": "NC(=O)c1ccccc1C(=O)Nc1cc(F)ccc1Br", "score": -0.9040851593017578, "best_so_far": 0.09763296693563461}
+{"call": 27794, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(Cl)cc1)CC2", "score": -0.7482876181602478, "best_so_far": 0.09763296693563461}
+{"call": 27795, "smiles": "O=C(NCc1ccc(F)cc1)N1CCC2(CCOCC2)C1", "score": -1.5427038669586182, "best_so_far": 0.09763296693563461}
+{"call": 27796, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCS(=O)(=O)CC1", "score": -1.4837493896484375, "best_so_far": 0.09763296693563461}
+{"call": 27797, "smiles": "Cc1cccc(CNC(=O)N2CCOC3(CCCC3)C2)c1", "score": -1.5762265920639038, "best_so_far": 0.09763296693563461}
+{"call": 27798, "smiles": "Cc1ccc(CNC(=O)Cc2nc3ccccc3[nH]2)cc1", "score": -1.408258080482483, "best_so_far": 0.09763296693563461}
+{"call": 27799, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.209031581878662, "best_so_far": 0.09763296693563461}
+{"call": 27800, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.1664314270019531, "best_so_far": 0.09763296693563461}
+{"call": 27801, "smiles": "Cc1nc(NCc2ccc(F)cc2)cc(-c2ccccc2)n1", "score": -0.989076554775238, "best_so_far": 0.09763296693563461}
+{"call": 27802, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)cc1", "score": -1.0808558464050293, "best_so_far": 0.09763296693563461}
+{"call": 27803, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.080445408821106, "best_so_far": 0.09763296693563461}
+{"call": 27804, "smiles": "Cc1ccc(-c2ccc(CNc3ccc(Cl)cc3)cc2)cc1", "score": -1.2343493700027466, "best_so_far": 0.09763296693563461}
+{"call": 27805, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.3193943500518799, "best_so_far": 0.09763296693563461}
+{"call": 27806, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.2628111839294434, "best_so_far": 0.09763296693563461}
+{"call": 27807, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nn1", "score": -0.8768167495727539, "best_so_far": 0.09763296693563461}
+{"call": 27808, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3235617876052856, "best_so_far": 0.09763296693563461}
+{"call": 27809, "smiles": "O=C(N[C@H]1CCC12CCCC2)N1CCN(c2ccccc2)CC1", "score": -1.4662036895751953, "best_so_far": 0.09763296693563461}
+{"call": 27810, "smiles": "COC=C1CCN(C(=O)c2ccc(NC(C)=O)cc2)CC1", "score": -1.4938054084777832, "best_so_far": 0.09763296693563461}
+{"call": 27811, "smiles": "C#C[C@@H]1CCCN(C(=O)c2ccc(-c3ccc(F)c(F)c3)cc2)CC1", "score": -0.6858959197998047, "best_so_far": 0.09763296693563461}
+{"call": 27812, "smiles": "C=CN1CCCN(C(=O)c2ccc(NC(C)=O)cc2)CC1", "score": -1.3869537115097046, "best_so_far": 0.09763296693563461}
+{"call": 27813, "smiles": "CCCC1CCN(C(=O)c2ccc(NC(C)=O)cc2)CC1", "score": -1.3689414262771606, "best_so_far": 0.09763296693563461}
+{"call": 27814, "smiles": "C#CC1CCCN(C(=O)c2ccc(-c3ccc(Br)c(F)c3)cc2)CC1", "score": -0.5974946618080139, "best_so_far": 0.09763296693563461}
+{"call": 27815, "smiles": "C=CN1CCCN(C(=O)c2ccc(-c3ccc(Cl)c(N)c3)cc2)CC1", "score": -0.6920555830001831, "best_so_far": 0.09763296693563461}
+{"call": 27816, "smiles": "C#C[C@@H]1CCCN(C(=O)C2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1", "score": -0.4224812388420105, "best_so_far": 0.09763296693563461}
+{"call": 27817, "smiles": "C#CC1CCCN(C(=O)c2ccc(C)nc2-c2ccc(F)cc2)CC1", "score": -0.6102769374847412, "best_so_far": 0.09763296693563461}
+{"call": 27818, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -0.8332033157348633, "best_so_far": 0.09763296693563461}
+{"call": 27819, "smiles": "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "score": -1.5493683815002441, "best_so_far": 0.09763296693563461}
+{"call": 27820, "smiles": "Cc1nc2c([nH]1)CCN(C(=O)NCc1ccc(Cl)cc1)C2", "score": -0.7068580985069275, "best_so_far": 0.09763296693563461}
+{"call": 27821, "smiles": "Cc1nn(C)cc1CC(=O)NCc1ccc(N)cc1", "score": -1.2796911001205444, "best_so_far": 0.09763296693563461}
+{"call": 27822, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2812609672546387, "best_so_far": 0.09763296693563461}
+{"call": 27823, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -0.9989107251167297, "best_so_far": 0.09763296693563461}
+{"call": 27824, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0165660381317139, "best_so_far": 0.09763296693563461}
+{"call": 27825, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8355475664138794, "best_so_far": 0.09763296693563461}
+{"call": 27826, "smiles": "NC(=O)c1nc2ccccc2cc1NC(=O)c1ccccc1", "score": -0.9934333562850952, "best_so_far": 0.09763296693563461}
+{"call": 27827, "smiles": "CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccccc1", "score": -1.1766152381896973, "best_so_far": 0.09763296693563461}
+{"call": 27828, "smiles": "Cc1nc2ccccc2cc1C(=O)NC[C@@H](O)c1ccccc1", "score": -0.9757595658302307, "best_so_far": 0.09763296693563461}
+{"call": 27829, "smiles": "C[C@H](C[NH+]1CCC2(CCOCC2)C1)NC(=O)c1ccccc1O", "score": -1.4838860034942627, "best_so_far": 0.09763296693563461}
+{"call": 27830, "smiles": "Cc1ccc(N)c(C(=O)Nc2ccc(N3CCCCC3)cc2)c1", "score": -1.0570979118347168, "best_so_far": 0.09763296693563461}
+{"call": 27831, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.1296687126159668, "best_so_far": 0.09763296693563461}
+{"call": 27832, "smiles": "O=C(Nc1cc(F)ccc1O)c1ccc(N2CCCCC2)nc1", "score": -0.9767913818359375, "best_so_far": 0.09763296693563461}
+{"call": 27833, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)cc1", "score": -0.8044888973236084, "best_so_far": 0.09763296693563461}
+{"call": 27834, "smiles": "O=C(N[C@@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(F)cc1F", "score": -0.87117600440979, "best_so_far": 0.09763296693563461}
+{"call": 27835, "smiles": "O=C(N[C@@H]1CCO[C@H](C2CCCCC2)C1)C1CC(F)(F)C1", "score": -1.2937830686569214, "best_so_far": 0.09763296693563461}
+{"call": 27836, "smiles": "C[C@@H]1CCCCN(C(=O)N[C@@H]2CCCO[C@H]2C2CCCCC2)C1", "score": -1.2804226875305176, "best_so_far": 0.09763296693563461}
+{"call": 27837, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(O)n1", "score": -0.9649109840393066, "best_so_far": 0.09763296693563461}
+{"call": 27838, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9758936762809753, "best_so_far": 0.09763296693563461}
+{"call": 27839, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2F)C1)C1CCCCC1", "score": -0.8171548247337341, "best_so_far": 0.09763296693563461}
+{"call": 27840, "smiles": "C[NH+]1CCCN(C(=O)NC2CC[NH+](C3CCCCC3)CC2)CC1", "score": -1.2507052421569824, "best_so_far": 0.09763296693563461}
+{"call": 27841, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.9441995620727539, "best_so_far": 0.09763296693563461}
+{"call": 27842, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125215530395508, "best_so_far": 0.09763296693563461}
+{"call": 27843, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0736846923828125, "best_so_far": 0.09763296693563461}
+{"call": 27844, "smiles": "C[C@H](NC(=O)c1ccccc1)C(O)=NCCc1ccccc1", "score": -1.5318259000778198, "best_so_far": 0.09763296693563461}
+{"call": 27845, "smiles": "CC1(NC(=O)c2ccccc2)CCN(c2ccccc2O)CC1", "score": -1.3509029150009155, "best_so_far": 0.09763296693563461}
+{"call": 27846, "smiles": "C#CC1CCCN(C(=O)C2CCN(c3cc(Cl)ccc3F)CC2)CC1", "score": -0.5067084431648254, "best_so_far": 0.09763296693563461}
+{"call": 27847, "smiles": "C=CN1CCCN(C(=O)C2CCN(c3cc(Cl)ccc3F)CC2)CC1", "score": -0.6742110252380371, "best_so_far": 0.09763296693563461}
+{"call": 27848, "smiles": "C#C[C@@H]1CCCN(C(=O)C2CCN(c3cc(Cl)ccc3Cl)CC2)CC1", "score": -0.44345158338546753, "best_so_far": 0.09763296693563461}
+{"call": 27849, "smiles": "C=CN1CCCN(C(=O)C2CCN(c3cc(F)ccc3F)CC2)CC1", "score": -0.6409891247749329, "best_so_far": 0.09763296693563461}
+{"call": 27850, "smiles": "C#CC1CCCN(C(=O)c2ccc(-c3ccc(F)c(Cl)c3)cc2)CC1", "score": -0.6369179487228394, "best_so_far": 0.09763296693563461}
+{"call": 27851, "smiles": "C#CC1CCCN(C(=O)c2ccc(-c3ccc(Cl)c(Br)c3)cc2)CC1", "score": -0.5577866435050964, "best_so_far": 0.09763296693563461}
+{"call": 27852, "smiles": "C#CC1CCCN(C(=O)c2ccc(-c3ccc(F)c(Br)c3)cc2)CC1", "score": -0.5848639011383057, "best_so_far": 0.09763296693563461}
+{"call": 27853, "smiles": "C#C[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)CC1", "score": -0.5631343722343445, "best_so_far": 0.09763296693563461}
+{"call": 27854, "smiles": "C#CC1CCCN(C(=O)c2ccc(C)nc2-c2ccc(Cl)cc2)CC1", "score": -0.5515002608299255, "best_so_far": 0.09763296693563461}
+{"call": 27855, "smiles": "C#CC1CCCN(C(=O)c2cc(Cl)cnc2-c2ccc(Cl)cc2)CC1", "score": -0.3919798731803894, "best_so_far": 0.09763296693563461}
+{"call": 27856, "smiles": "C#CC1CCCN(C(=O)c2ccc(C)nc2-c2ccc(Cl)cc2)CC1", "score": -0.6442747712135315, "best_so_far": 0.09763296693563461}
+{"call": 27857, "smiles": "C#CC1CCCN(C(=O)c2ccc(Cl)cc2-c2ccc(F)cc2)CC1", "score": -0.5992047786712646, "best_so_far": 0.09763296693563461}
+{"call": 27858, "smiles": "C=CN1CCCN(C(=O)c2ccc(-c3ccc(F)c(F)c3)cc2)CC1", "score": -0.8164553642272949, "best_so_far": 0.09763296693563461}
+{"call": 27859, "smiles": "C=CN1CCCN(C(=O)c2ccc(N)c(-c3ccc(Cl)cc3)c2)CC1", "score": -0.7923544645309448, "best_so_far": 0.09763296693563461}
+{"call": 27860, "smiles": "C=CN1CCCN(C(=O)c2ccc(-c3ccc(F)c(C)c3)cc2)CC1", "score": -0.9102951288223267, "best_so_far": 0.09763296693563461}
+{"call": 27861, "smiles": "C=CN1CCCN(C(=O)c2ccc(-c3ccc(F)c(F)c3)cc2)CC1", "score": -0.7519994378089905, "best_so_far": 0.09763296693563461}
+{"call": 27862, "smiles": "Cc1ccc(CNC(=O)N2CCC3(CCOCC3)C2)cc1", "score": -1.5669103860855103, "best_so_far": 0.09763296693563461}
+{"call": 27863, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "score": -1.4699082374572754, "best_so_far": 0.09763296693563461}
+{"call": 27864, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -0.7226841449737549, "best_so_far": 0.09763296693563461}
+{"call": 27865, "smiles": "O=C(NCc1ccc(O)cc1)N1CCc2cc(F)ccc21", "score": -1.0686447620391846, "best_so_far": 0.09763296693563461}
+{"call": 27866, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1F", "score": -0.9675922989845276, "best_so_far": 0.09763296693563461}
+{"call": 27867, "smiles": "Cc1ccc(F)c(Nc2ccc(C(=O)N3CCCCC3)cc2)c1", "score": -1.0495668649673462, "best_so_far": 0.09763296693563461}
+{"call": 27868, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(O)cc1I", "score": -0.9487290382385254, "best_so_far": 0.09763296693563461}
+{"call": 27869, "smiles": "O=C(Nc1ccc(Br)cc1O)c1ccc(N2CCCCC2)cc1", "score": -0.9070804119110107, "best_so_far": 0.09763296693563461}
+{"call": 27870, "smiles": "O=C(N[C@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(F)cc1Cl", "score": -0.7504104375839233, "best_so_far": 0.09763296693563461}
+{"call": 27871, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2F)C1)C1CCCCC1", "score": -0.8407191634178162, "best_so_far": 0.09763296693563461}
+{"call": 27872, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2F)C1)C1CCCCC1", "score": -0.8481824398040771, "best_so_far": 0.09763296693563461}
+{"call": 27873, "smiles": "Cc1cc(F)ccc1NC(=O)[C@@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.9594793915748596, "best_so_far": 0.09763296693563461}
+{"call": 27874, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(Br)cc1)CC2", "score": -0.6364502310752869, "best_so_far": 0.09763296693563461}
+{"call": 27875, "smiles": "O=C(NCc1ccc(F)cc1)N1CCCC2(CCCC2)C1", "score": -1.5085214376449585, "best_so_far": 0.09763296693563461}
+{"call": 27876, "smiles": "Cc1nc2c(s1)CCN(C(=O)NCc1ccc(Cl)cc1)C2", "score": -0.6487091183662415, "best_so_far": 0.09763296693563461}
+{"call": 27877, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -0.7347932457923889, "best_so_far": 0.09763296693563461}
+{"call": 27878, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.236448884010315, "best_so_far": 0.09763296693563461}
+{"call": 27879, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.094369649887085, "best_so_far": 0.09763296693563461}
+{"call": 27880, "smiles": "CCC[NH+]1CCN(C(=O)Nc2ccc(OC)cc2)CC1", "score": -1.5692505836486816, "best_so_far": 0.09763296693563461}
+{"call": 27881, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1547801494598389, "best_so_far": 0.09763296693563461}
+{"call": 27882, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2975760698318481, "best_so_far": 0.09763296693563461}
+{"call": 27883, "smiles": "O=C1CNc2ccccc2N1", "score": -1.8506969213485718, "best_so_far": 0.09763296693563461}
+{"call": 27884, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)cn1", "score": -1.091926097869873, "best_so_far": 0.09763296693563461}
+{"call": 27885, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.164198875427246, "best_so_far": 0.09763296693563461}
+{"call": 27886, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.1211957931518555, "best_so_far": 0.09763296693563461}
+{"call": 27887, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.2407628297805786, "best_so_far": 0.09763296693563461}
+{"call": 27888, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9539307355880737, "best_so_far": 0.09763296693563461}
+{"call": 27889, "smiles": "CC(C)(C)N=C(O)COc1ccc(CN2CCCC2)cc1", "score": -1.5993236303329468, "best_so_far": 0.09763296693563461}
+{"call": 27890, "smiles": "Cc1ccccc1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -0.9925746321678162, "best_so_far": 0.09763296693563461}
+{"call": 27891, "smiles": "CCCCCCCCCCCCCCCCOc1ccc(OCCCCCC)cc1", "score": -1.532267689704895, "best_so_far": 0.09763296693563461}
+{"call": 27892, "smiles": "C[NH+]1CCC[C@H](C(=O)NCc2ccc3c(c2)OCCO3)C1", "score": -1.5129504203796387, "best_so_far": 0.09763296693563461}
+{"call": 27893, "smiles": "CC1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3507310152053833, "best_so_far": 0.09763296693563461}
+{"call": 27894, "smiles": "O=S(=O)(c1ccc(F)cc1)N1CC[NH+](CCc2ccc(F)cc2)CC1", "score": -1.0603185892105103, "best_so_far": 0.09763296693563461}
+{"call": 27895, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7914470434188843, "best_so_far": 0.09763296693563461}
+{"call": 27896, "smiles": "Cc1ccc([C@H]2OCC[C@H]2NC(=O)c2cc(C)on2)cc1", "score": -1.294776201248169, "best_so_far": 0.09763296693563461}
+{"call": 27897, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.016240119934082, "best_so_far": 0.09763296693563461}
+{"call": 27898, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -1.0174455642700195, "best_so_far": 0.09763296693563461}
+{"call": 27899, "smiles": "CN1CCN(Cc2ccc(O)cc2)C(Cc2ccccc2)C1", "score": -1.5332175493240356, "best_so_far": 0.09763296693563461}
+{"call": 27900, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2894742488861084, "best_so_far": 0.09763296693563461}
+{"call": 27901, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.5161501169204712, "best_so_far": 0.09763296693563461}
+{"call": 27902, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1352787017822266, "best_so_far": 0.09763296693563461}
+{"call": 27903, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2Cl)CC1", "score": -1.004584789276123, "best_so_far": 0.09763296693563461}
+{"call": 27904, "smiles": "CC(=O)N1CCN(C(=O)c2cc[nH]c2-c2ccccc2)CC1", "score": -1.280314564704895, "best_so_far": 0.09763296693563461}
+{"call": 27905, "smiles": "COc1cccc(CNC(=O)c2cc(N)on2)c1", "score": -1.6041940450668335, "best_so_far": 0.09763296693563461}
+{"call": 27906, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)s1", "score": -1.1176073551177979, "best_so_far": 0.09763296693563461}
+{"call": 27907, "smiles": "Fc1cc(C[NH+]2CCC[C@H](CC3CCCCC3)C2)ccc1Cl", "score": -0.9755043387413025, "best_so_far": 0.09763296693563461}
+{"call": 27908, "smiles": "C[C@@H](C(=O)NC[C@@H]1CCC2(CCCC2)O1)C1CCCCC1", "score": -1.554987907409668, "best_so_far": 0.09763296693563461}
+{"call": 27909, "smiles": "Cc1ccc(C(=O)NC2CC(c3cccc(F)c3)C2)cn1", "score": -1.0684044361114502, "best_so_far": 0.09763296693563461}
+{"call": 27910, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.905622661113739, "best_so_far": 0.09763296693563461}
+{"call": 27911, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cc1", "score": -1.1554076671600342, "best_so_far": 0.09763296693563461}
+{"call": 27912, "smiles": "Cc1cc([NH3+])ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.153766393661499, "best_so_far": 0.09763296693563461}
+{"call": 27913, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9753435850143433, "best_so_far": 0.09763296693563461}
+{"call": 27914, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.5236055850982666, "best_so_far": 0.09763296693563461}
+{"call": 27915, "smiles": "Cc1cc(C(=O)N[C@@H]2CC[C@@H](c3ccc(Br)cc3)C2)n[nH]1", "score": -1.0175597667694092, "best_so_far": 0.09763296693563461}
+{"call": 27916, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9727360010147095, "best_so_far": 0.09763296693563461}
+{"call": 27917, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.9306539297103882, "best_so_far": 0.09763296693563461}
+{"call": 27918, "smiles": "Cc1ccc(C(=O)N2CCC[C@H](C[NH+]3CCCCC3)C2)c(Cl)c1", "score": -1.002233862876892, "best_so_far": 0.09763296693563461}
+{"call": 27919, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCCC(CC2CCCCC2)C1", "score": -0.982981264591217, "best_so_far": 0.09763296693563461}
+{"call": 27920, "smiles": "O=C([C@H]1CCC[NH+](Cc2ccc(F)cc2F)C1)N1CCCCC1", "score": -0.902422308921814, "best_so_far": 0.09763296693563461}
+{"call": 27921, "smiles": "O=C(NC1CCCCC1)C(=O)N1CCC[C@@H](n2cccn2)C1", "score": -1.2556122541427612, "best_so_far": 0.09763296693563461}
+{"call": 27922, "smiles": "O=C1CCC(C(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1", "score": -1.3812854290008545, "best_so_far": 0.09763296693563461}
+{"call": 27923, "smiles": "C[C@H]1CCCCN(C(=O)C2CC[NH+](C[C@@H]3CCCOC3)CC2)C1", "score": -1.3384429216384888, "best_so_far": 0.09763296693563461}
+{"call": 27924, "smiles": "O=C(c1ccccc1)N1CCC(Cc2ccc(F)cc2Cl)CC1", "score": -0.9225627779960632, "best_so_far": 0.09763296693563461}
+{"call": 27925, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2Br)CC1)N1CCCCC1", "score": -0.7903803586959839, "best_so_far": 0.09763296693563461}
+{"call": 27926, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)Cc3ccccn3)CC2)cc1", "score": -1.3473843336105347, "best_so_far": 0.09763296693563461}
+{"call": 27927, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1", "score": -1.4994562864303589, "best_so_far": 0.09763296693563461}
+{"call": 27928, "smiles": "CC(C)(CC(=O)[O-])C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2637994289398193, "best_so_far": 0.09763296693563461}
+{"call": 27929, "smiles": "Nc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9446642398834229, "best_so_far": 0.09763296693563461}
+{"call": 27930, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.463587760925293, "best_so_far": 0.09763296693563461}
+{"call": 27931, "smiles": "O=C(Nc1ccccc1I)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8632246255874634, "best_so_far": 0.09763296693563461}
+{"call": 27932, "smiles": "Cc1nc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0602071285247803, "best_so_far": 0.09763296693563461}
+{"call": 27933, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3csc(C)n3)s2)cc1", "score": -0.6980617642402649, "best_so_far": 0.09763296693563461}
+{"call": 27934, "smiles": "O=C(Nc1ccc(O)cc1Cl)N1CCC(c2ccccc2)CC1", "score": -1.0032258033752441, "best_so_far": 0.09763296693563461}
+{"call": 27935, "smiles": "C[C@@H](O)CNC(=O)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -1.0797834396362305, "best_so_far": 0.09763296693563461}
+{"call": 27936, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)N1CCc2ccccc21", "score": -0.7852022647857666, "best_so_far": 0.09763296693563461}
+{"call": 27937, "smiles": "Cc1ccc(CNC(=O)N2CC[NH+]3CCC[C@H]3C2)cc1Br", "score": -0.886466920375824, "best_so_far": 0.09763296693563461}
+{"call": 27938, "smiles": "Cc1ccc(S(=O)(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)cc1", "score": -1.0018010139465332, "best_so_far": 0.09763296693563461}
+{"call": 27939, "smiles": "CS(=O)(=O)CCNS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.3990652561187744, "best_so_far": 0.09763296693563461}
+{"call": 27940, "smiles": "Cc1ccc(C[C@@H]2NC3(CCCC3)C(=O)N2c2ccccc2)cc1", "score": -1.2915321588516235, "best_so_far": 0.09763296693563461}
+{"call": 27941, "smiles": "Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(F)cc3)nc2C)cc1", "score": -0.7468493580818176, "best_so_far": 0.09763296693563461}
+{"call": 27942, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cn1", "score": -1.0677685737609863, "best_so_far": 0.09763296693563461}
+{"call": 27943, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.386887550354004, "best_so_far": 0.09763296693563461}
+{"call": 27944, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.966378390789032, "best_so_far": 0.09763296693563461}
+{"call": 27945, "smiles": "C[C@@H]1CCCCCN1C(=O)N[C@@H]1CCO[C@@H]1c1ccc(F)cc1", "score": -1.0835567712783813, "best_so_far": 0.09763296693563461}
+{"call": 27946, "smiles": "O=S(=O)(Nc1cc(-c2ccc(F)cc2)ccc1O)c1ccc(F)cc1", "score": -0.8812054395675659, "best_so_far": 0.09763296693563461}
+{"call": 27947, "smiles": "O=S(=O)(NC1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1F", "score": -0.7407599091529846, "best_so_far": 0.09763296693563461}
+{"call": 27948, "smiles": "Cc1ccc(S(=O)(=O)NCC(O)=NCCc2ccc(Cl)cc2)cc1", "score": -1.2465943098068237, "best_so_far": 0.09763296693563461}
+{"call": 27949, "smiles": "CC(C)[C@H](Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1", "score": -1.0905998945236206, "best_so_far": 0.09763296693563461}
+{"call": 27950, "smiles": "O=C(Nc1nnc(-c2ccc(F)c(Cl)c2)s1)c1ccco1", "score": -0.7271251678466797, "best_so_far": 0.09763296693563461}
+{"call": 27951, "smiles": "O=C1CCCc2cc(NC(=O)c3ccc(F)c(F)c3)ccc2N1", "score": -0.7061753273010254, "best_so_far": 0.09763296693563461}
+{"call": 27952, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2o1", "score": -1.1065133810043335, "best_so_far": 0.09763296693563461}
+{"call": 27953, "smiles": "Cc1ccc(-c2ccccc2C(=O)N[C@@H]2CC[NH2+]C[C@H]2C)cc1", "score": -1.0329382419586182, "best_so_far": 0.09763296693563461}
+{"call": 27954, "smiles": "O=C(C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1)N1CCCCC1", "score": -0.745826780796051, "best_so_far": 0.09763296693563461}
+{"call": 27955, "smiles": "C[C@@H]1CCCCN(C(=O)[C@@H]2CCCC[NH+]2Cc2ccccc2)C1", "score": -1.450456976890564, "best_so_far": 0.09763296693563461}
+{"call": 27956, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2Cl)CC1)N1CCCCC1", "score": -0.8337223529815674, "best_so_far": 0.09763296693563461}
+{"call": 27957, "smiles": "C[C@@H]1CCCCN1C(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0161360502243042, "best_so_far": 0.09763296693563461}
+{"call": 27958, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.159597396850586, "best_so_far": 0.09763296693563461}
+{"call": 27959, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.3002805709838867, "best_so_far": 0.09763296693563461}
+{"call": 27960, "smiles": "Cc1cnccc1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0442465543746948, "best_so_far": 0.09763296693563461}
+{"call": 27961, "smiles": "Cc1ccccc1NC(=O)N1CCSC[C@H]1c1ccc(Br)cc1", "score": -0.8136914372444153, "best_so_far": 0.09763296693563461}
+{"call": 27962, "smiles": "O=C(NCc1ccc(Cl)c(O)c1)c1ccc2[nH]cnc2c1", "score": -0.9266611933708191, "best_so_far": 0.09763296693563461}
+{"call": 27963, "smiles": "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(I)c2)cc1", "score": -0.9566829800605774, "best_so_far": 0.09763296693563461}
+{"call": 27964, "smiles": "O=C(NCC(O)c1ccc(F)c(F)c1)c1ccc(Br)cc1", "score": -0.9321082234382629, "best_so_far": 0.09763296693563461}
+{"call": 27965, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCC2)C1)c1ccc(F)c(O)c1", "score": -1.0410444736480713, "best_so_far": 0.09763296693563461}
+{"call": 27966, "smiles": "Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.8967782258987427, "best_so_far": 0.09763296693563461}
+{"call": 27967, "smiles": "O=C1COc2cc(C(=O)N3CCC[C@@H]([NH+]4CCCCC4)C3)ccc2N1", "score": -0.8833973407745361, "best_so_far": 0.09763296693563461}
+{"call": 27968, "smiles": "O=C([C@@H]1CCC[NH+](Cc2ccc(F)cc2Cl)C1)N1CCCCC1", "score": -0.9027292728424072, "best_so_far": 0.09763296693563461}
+{"call": 27969, "smiles": "NC(=O)c1csc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)n1", "score": -0.8333406448364258, "best_so_far": 0.09763296693563461}
+{"call": 27970, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1036310195922852, "best_so_far": 0.09763296693563461}
+{"call": 27971, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.253308653831482, "best_so_far": 0.09763296693563461}
+{"call": 27972, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617042541503906, "best_so_far": 0.09763296693563461}
+{"call": 27973, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.22043776512146, "best_so_far": 0.09763296693563461}
+{"call": 27974, "smiles": "Cc1cc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1F", "score": -1.0097345113754272, "best_so_far": 0.09763296693563461}
+{"call": 27975, "smiles": "Nc1cc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)ccc1F", "score": -0.7241304516792297, "best_so_far": 0.09763296693563461}
+{"call": 27976, "smiles": "CC1(C)Cc2cc(NC(=O)c3ccc(F)c(F)c3)ccc2O1", "score": -0.9989104270935059, "best_so_far": 0.09763296693563461}
+{"call": 27977, "smiles": "CC1(C)Cc2cc(NC(=O)c3ccc(F)c(O)c3)ccc2O1", "score": -1.0404917001724243, "best_so_far": 0.09763296693563461}
+{"call": 27978, "smiles": "O=C(Nc1ccn(-c2ccc(F)c(F)c2)n1)c1cccs1", "score": -0.9329052567481995, "best_so_far": 0.09763296693563461}
+{"call": 27979, "smiles": "O=C(Nc1ccn(-c2ccc(F)c(F)c2)n1)c1ccsn1", "score": -0.8389888405799866, "best_so_far": 0.09763296693563461}
+{"call": 27980, "smiles": "O=C(Nc1ccn(-c2ccc(F)c(F)c2)n1)[C@H]1CCOC1", "score": -1.0271258354187012, "best_so_far": 0.09763296693563461}
+{"call": 27981, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)c(F)c2)C1)c1ccsc1", "score": -1.0740329027175903, "best_so_far": 0.09763296693563461}
+{"call": 27982, "smiles": "Cc1cc(Br)ccc1S(=O)(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.7207961082458496, "best_so_far": 0.09763296693563461}
+{"call": 27983, "smiles": "Cc1cc(F)ccc1S(=O)(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.804973304271698, "best_so_far": 0.09763296693563461}
+{"call": 27984, "smiles": "O=S(=O)(NC1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1F", "score": -0.7407041192054749, "best_so_far": 0.09763296693563461}
+{"call": 27985, "smiles": "O=S(=O)(NC1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1F", "score": -0.7391605377197266, "best_so_far": 0.09763296693563461}
+{"call": 27986, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2F)CC1)N1CCCCC1", "score": -0.8849124908447266, "best_so_far": 0.09763296693563461}
+{"call": 27987, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2F)CC1)N1CCCCC1", "score": -0.8901549577713013, "best_so_far": 0.09763296693563461}
+{"call": 27988, "smiles": "O=C(C1CC[NH+](Cc2ccc(O)cc2Cl)CC1)N1CCCCC1", "score": -0.9684860706329346, "best_so_far": 0.09763296693563461}
+{"call": 27989, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2F)CC1)N1CCCCC1", "score": -0.8669000864028931, "best_so_far": 0.09763296693563461}
+{"call": 27990, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9794878959655762, "best_so_far": 0.09763296693563461}
+{"call": 27991, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1F)c1ccc(F)cc1", "score": -0.9097626805305481, "best_so_far": 0.09763296693563461}
+{"call": 27992, "smiles": "Nc1ccccc1[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(F)cc1", "score": -0.9281038641929626, "best_so_far": 0.09763296693563461}
+{"call": 27993, "smiles": "O=C(N[C@@H]1CCOC[C@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.246211051940918, "best_so_far": 0.09763296693563461}
+{"call": 27994, "smiles": "CC(=O)c1nc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)no1", "score": -0.9576674699783325, "best_so_far": 0.09763296693563461}
+{"call": 27995, "smiles": "NC(=O)c1csc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)n1", "score": -0.8910111784934998, "best_so_far": 0.09763296693563461}
+{"call": 27996, "smiles": "NC(=O)c1csc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)n1", "score": -0.8755950927734375, "best_so_far": 0.09763296693563461}
+{"call": 27997, "smiles": "NC(=O)c1csc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)n1", "score": -0.8203225135803223, "best_so_far": 0.09763296693563461}
+{"call": 27998, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2F)CC1)N1CCCCC1", "score": -0.9345710277557373, "best_so_far": 0.09763296693563461}
+{"call": 27999, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2F)CC1)N1CCCCC1", "score": -0.9240973591804504, "best_so_far": 0.09763296693563461}
+{"call": 28000, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2O)CC1)N1CCCCC1", "score": -1.0621238946914673, "best_so_far": 0.09763296693563461}
+{"call": 28001, "smiles": "O=C(C1CC[NH+](Cc2cc(Cl)ccc2F)CC1)N1CCCCC1", "score": -0.8181453347206116, "best_so_far": 0.09763296693563461}
+{"call": 28002, "smiles": "Cc1ccc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1ccc(Cl)cc1", "score": -0.7855595946311951, "best_so_far": 0.09763296693563461}
+{"call": 28003, "smiles": "O=S(=O)(Nc1ccc(-c2ccc(F)cc2)cc1F)c1ccc(Cl)cc1", "score": -0.7419736981391907, "best_so_far": 0.09763296693563461}
+{"call": 28004, "smiles": "Cc1ccc(-c2ncc(NS(=O)(=O)c3ccc(F)cc3)c(C)n2)cc1", "score": -0.7682243585586548, "best_so_far": 0.09763296693563461}
+{"call": 28005, "smiles": "Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(Br)cc3)cc2C)cc1", "score": -0.83182692527771, "best_so_far": 0.09763296693563461}
+{"call": 28006, "smiles": "Fc1ccccc1", "score": -2.140800952911377, "best_so_far": 0.09763296693563461}
+{"call": 28007, "smiles": "O=CNCc1ccccc1", "score": -2.014539957046509, "best_so_far": 0.09763296693563461}
+{"call": 28008, "smiles": "NCc1cn[nH]c1", "score": -2.08422589302063, "best_so_far": 0.09763296693563461}
+{"call": 28009, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
+{"call": 28010, "smiles": "C=O", "score": -2.4175145626068115, "best_so_far": 0.09763296693563461}
+{"call": 28011, "smiles": "CC[NH+]1CCNCC1", "score": -2.0489823818206787, "best_so_far": 0.09763296693563461}
+{"call": 28012, "smiles": "CC1CCC(NC=O)C1", "score": -1.9952720403671265, "best_so_far": 0.09763296693563461}
+{"call": 28013, "smiles": "O=CNCc1ccc(-c2ccccc2)cc1", "score": -1.7517859935760498, "best_so_far": 0.09763296693563461}
+{"call": 28014, "smiles": "O=CNC1CCC1", "score": -2.1149423122406006, "best_so_far": 0.09763296693563461}
+{"call": 28015, "smiles": "O=CNc1ccccc1", "score": -2.0478343963623047, "best_so_far": 0.09763296693563461}
+{"call": 28016, "smiles": "Fc1ccccc1", "score": -2.098660945892334, "best_so_far": 0.09763296693563461}
+{"call": 28017, "smiles": "C1CCC1", "score": -2.2860047817230225, "best_so_far": 0.09763296693563461}
+{"call": 28018, "smiles": "O=CNC1CC(C2CCCC2)C1", "score": -1.8538169860839844, "best_so_far": 0.09763296693563461}
+{"call": 28019, "smiles": "Fc1ccccc1", "score": -2.0986618995666504, "best_so_far": 0.09763296693563461}
+{"call": 28020, "smiles": "NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.4670549631118774, "best_so_far": 0.09763296693563461}
+{"call": 28021, "smiles": "Cc1cc(NC=O)[nH]n1", "score": -1.9599254131317139, "best_so_far": 0.09763296693563461}
+{"call": 28022, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
+{"call": 28023, "smiles": "CC(=O)NCc1ccc(F)cc1", "score": -1.8902523517608643, "best_so_far": 0.09763296693563461}
+{"call": 28024, "smiles": "CN1CCN(C=O)CC1", "score": -1.9937866926193237, "best_so_far": 0.09763296693563461}
+{"call": 28025, "smiles": "O=Cc1cccc(Oc2ccccc2)c1", "score": -1.8011687994003296, "best_so_far": 0.09763296693563461}
+{"call": 28026, "smiles": "NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.7037265300750732, "best_so_far": 0.09763296693563461}
+{"call": 28027, "smiles": "CNC(C)=O", "score": -2.194359064102173, "best_so_far": 0.09763296693563461}
+{"call": 28028, "smiles": "O=C(CCCc1ccccc1)NC1CC[NH2+]CC1", "score": -1.710306167602539, "best_so_far": 0.09763296693563461}
+{"call": 28029, "smiles": "NC(=O)N1CCNCC1", "score": -1.9505400657653809, "best_so_far": 0.09763296693563461}
+{"call": 28030, "smiles": "CC1=C(NC=O)N1", "score": -2.061114549636841, "best_so_far": 0.09763296693563461}
+{"call": 28031, "smiles": "O=CNc1ccccc1", "score": -2.047835111618042, "best_so_far": 0.09763296693563461}
+{"call": 28032, "smiles": "N#Cc1ccc(N)cc1", "score": -1.9723620414733887, "best_so_far": 0.09763296693563461}
+{"call": 28033, "smiles": "CCOc1ccc(NC(=O)N2CCC(C)C2)cc1", "score": -1.629886269569397, "best_so_far": 0.09763296693563461}
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+{"call": 28035, "smiles": "CNC(N)=O", "score": -2.1769118309020996, "best_so_far": 0.09763296693563461}
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+{"call": 28164, "smiles": "O=C(NCc1ccc(Br)s1)N1CCC(CO)CC1", "score": -1.3464393615722656, "best_so_far": 0.09763296693563461}
+{"call": 28165, "smiles": "C[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9662984609603882, "best_so_far": 0.09763296693563461}
+{"call": 28166, "smiles": "O=C(C1CCCCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.1428399085998535, "best_so_far": 0.09763296693563461}
+{"call": 28167, "smiles": "O=C(C1CCCCC1)N1CC[NH+](CC2CC(F)(F)C2)CC1", "score": -1.1530098915100098, "best_so_far": 0.09763296693563461}
+{"call": 28168, "smiles": "O=C(C1CCCCC1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.9094702005386353, "best_so_far": 0.09763296693563461}
+{"call": 28169, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "score": -0.9945473670959473, "best_so_far": 0.09763296693563461}
+{"call": 28170, "smiles": "O=C([O-])[C@@H]1CCCCN1C(=O)Nc1ccc(F)c(Br)c1", "score": -0.8934920430183411, "best_so_far": 0.09763296693563461}
+{"call": 28171, "smiles": "Nc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -0.9211352467536926, "best_so_far": 0.09763296693563461}
+{"call": 28172, "smiles": "O=C(N[C@@H]1CCN(C2CCCCC2)C1=O)c1cccc(O)c1", "score": -1.164600133895874, "best_so_far": 0.09763296693563461}
+{"call": 28173, "smiles": "Cn1cc(CNC(=O)CC2CCCCC2)c2ccccc21", "score": -1.3114230632781982, "best_so_far": 0.09763296693563461}
+{"call": 28174, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.45082759857177734, "best_so_far": 0.09763296693563461}
+{"call": 28175, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc(C)c1O", "score": -0.5529009699821472, "best_so_far": 0.09763296693563461}
+{"call": 28176, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.42124873399734497, "best_so_far": 0.09763296693563461}
+{"call": 28177, "smiles": "O=C([C@H]1CCc2cc(O)ccc2C1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.5201305150985718, "best_so_far": 0.09763296693563461}
+{"call": 28178, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9299443960189819, "best_so_far": 0.09763296693563461}
+{"call": 28179, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCC[NH+]3C)cc2)CC1", "score": -1.1154866218566895, "best_so_far": 0.09763296693563461}
+{"call": 28180, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3Cl)C2)cc1", "score": -1.190158724784851, "best_so_far": 0.09763296693563461}
+{"call": 28181, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0882331132888794, "best_so_far": 0.09763296693563461}
+{"call": 28182, "smiles": "O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9660022854804993, "best_so_far": 0.09763296693563461}
+{"call": 28183, "smiles": "CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(F)cc1", "score": -0.94443279504776, "best_so_far": 0.09763296693563461}
+{"call": 28184, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0472116470336914, "best_so_far": 0.09763296693563461}
+{"call": 28185, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cn1", "score": -1.259647250175476, "best_so_far": 0.09763296693563461}
+{"call": 28186, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0292257070541382, "best_so_far": 0.09763296693563461}
+{"call": 28187, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3I)CC2)cc1", "score": -0.984443187713623, "best_so_far": 0.09763296693563461}
+{"call": 28188, "smiles": "Cn1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)cn1", "score": -1.1802424192428589, "best_so_far": 0.09763296693563461}
+{"call": 28189, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1F", "score": -0.9805566072463989, "best_so_far": 0.09763296693563461}
+{"call": 28190, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(O)c1", "score": -1.3634952306747437, "best_so_far": 0.09763296693563461}
+{"call": 28191, "smiles": "Nc1ccc(C(=O)N2CCC[C@@H](Oc3ccccc3)C2)c(Cl)c1", "score": -1.0069324970245361, "best_so_far": 0.09763296693563461}
+{"call": 28192, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1", "score": -1.0608856678009033, "best_so_far": 0.09763296693563461}
+{"call": 28193, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.189089059829712, "best_so_far": 0.09763296693563461}
+{"call": 28194, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1(C)CC[NH+](C2CCCCC2)CC1", "score": -1.1992353200912476, "best_so_far": 0.09763296693563461}
+{"call": 28195, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCO[C@@H]2C2CCCCC2)c(F)c1", "score": -1.0268715620040894, "best_so_far": 0.09763296693563461}
+{"call": 28196, "smiles": "CC1(C)CC(C(=O)Nc2ccc(C3CCOCC3)cc2)C1", "score": -1.4830713272094727, "best_so_far": 0.09763296693563461}
+{"call": 28197, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9622726440429688, "best_so_far": 0.09763296693563461}
+{"call": 28198, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4613243639469147, "best_so_far": 0.09763296693563461}
+{"call": 28199, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.46398571133613586, "best_so_far": 0.09763296693563461}
+{"call": 28200, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4585890471935272, "best_so_far": 0.09763296693563461}
+{"call": 28201, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1953768730163574, "best_so_far": 0.09763296693563461}
+{"call": 28202, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1123124361038208, "best_so_far": 0.09763296693563461}
+{"call": 28203, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.4999692142009735, "best_so_far": 0.09763296693563461}
+{"call": 28204, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.33659476041793823, "best_so_far": 0.09763296693563461}
+{"call": 28205, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5335612893104553, "best_so_far": 0.09763296693563461}
+{"call": 28206, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1559737920761108, "best_so_far": 0.09763296693563461}
+{"call": 28207, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4297935962677002, "best_so_far": 0.09763296693563461}
+{"call": 28208, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.38097772002220154, "best_so_far": 0.09763296693563461}
+{"call": 28209, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5113019943237305, "best_so_far": 0.09763296693563461}
+{"call": 28210, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.48944583535194397, "best_so_far": 0.09763296693563461}
+{"call": 28211, "smiles": "[NH3+]S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1891252994537354, "best_so_far": 0.09763296693563461}
+{"call": 28212, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)nc2ccccc12", "score": -0.37991058826446533, "best_so_far": 0.09763296693563461}
+{"call": 28213, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4415024518966675, "best_so_far": 0.09763296693563461}
+{"call": 28214, "smiles": "CC(C)(O)[C@@H]1CCCCN1C(=O)N[C@@H]1CC[C@H](C2CC2)C1", "score": -1.2995752096176147, "best_so_far": 0.09763296693563461}
+{"call": 28215, "smiles": "CCC[C@@H]1CCCCN1C(N)=O", "score": -1.79676353931427, "best_so_far": 0.09763296693563461}
+{"call": 28216, "smiles": "Cc1nnc(NC(=O)[C@H]2CCCCN2C(=O)C(C)C)s1", "score": -0.7657637596130371, "best_so_far": 0.09763296693563461}
+{"call": 28217, "smiles": "C[NH+]1CCC([C@@H]2CCCCN2C(=O)Nc2ccccc2F)CC1", "score": -0.9466902613639832, "best_so_far": 0.09763296693563461}
+{"call": 28218, "smiles": "O=C([C@H]1CCCCO1)N1CC[NH+](Cc2cc(F)ccc2F)CC1", "score": -1.0698925256729126, "best_so_far": 0.09763296693563461}
+{"call": 28219, "smiles": "O=C([C@H]1CCCCO1)N1CC[NH+](Cc2ccc(F)cc2O)CC1", "score": -1.2735978364944458, "best_so_far": 0.09763296693563461}
+{"call": 28220, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)C[C@H]3CCCCO3)CC2)cc1", "score": -1.4777015447616577, "best_so_far": 0.09763296693563461}
+{"call": 28221, "smiles": "O=C(C1CCCCC1)N1CC[NH+](Cc2ccc(O)cc2F)CC1", "score": -1.1366424560546875, "best_so_far": 0.09763296693563461}
+{"call": 28222, "smiles": "CC(C)(N=C(O)CC1CCCCC1)C(=O)Nc1ccc(Cl)cc1", "score": -1.1351115703582764, "best_so_far": 0.09763296693563461}
+{"call": 28223, "smiles": "Cc1nnc(Nc2ccc(C(C)C)cc2)n1C1CCCCC1", "score": -0.8475608229637146, "best_so_far": 0.09763296693563461}
+{"call": 28224, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)nc2)c(F)c1", "score": -0.9303572177886963, "best_so_far": 0.09763296693563461}
+{"call": 28225, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC[NH+](C2CCCCC2)CC1", "score": -1.111338496208191, "best_so_far": 0.09763296693563461}
+{"call": 28226, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "score": -0.8430956602096558, "best_so_far": 0.09763296693563461}
+{"call": 28227, "smiles": "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.1667370796203613, "best_so_far": 0.09763296693563461}
+{"call": 28228, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.7062830328941345, "best_so_far": 0.09763296693563461}
+{"call": 28229, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)nc2)cc1", "score": -1.3600245714187622, "best_so_far": 0.09763296693563461}
+{"call": 28230, "smiles": "O=C(c1cc2ccccc2nc1O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5170911550521851, "best_so_far": 0.09763296693563461}
+{"call": 28231, "smiles": "Cc1cc(C)c(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1F", "score": -0.6225957870483398, "best_so_far": 0.09763296693563461}
+{"call": 28232, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3367663621902466, "best_so_far": 0.09763296693563461}
+{"call": 28233, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.3602350652217865, "best_so_far": 0.09763296693563461}
+{"call": 28234, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(O)cc4)CC3)cc2n1", "score": -0.5341014266014099, "best_so_far": 0.09763296693563461}
+{"call": 28235, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.331409215927124, "best_so_far": 0.09763296693563461}
+{"call": 28236, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.3745346665382385, "best_so_far": 0.09763296693563461}
+{"call": 28237, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.531947135925293, "best_so_far": 0.09763296693563461}
+{"call": 28238, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.5304778814315796, "best_so_far": 0.09763296693563461}
+{"call": 28239, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.37967124581336975, "best_so_far": 0.09763296693563461}
+{"call": 28240, "smiles": "O=C(c1cc(Cl)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.2564793825149536, "best_so_far": 0.09763296693563461}
+{"call": 28241, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8132053017616272, "best_so_far": 0.09763296693563461}
+{"call": 28242, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.4818797707557678, "best_so_far": 0.09763296693563461}
+{"call": 28243, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.37902283668518066, "best_so_far": 0.09763296693563461}
+{"call": 28244, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.4482021927833557, "best_so_far": 0.09763296693563461}
+{"call": 28245, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(O)cc4)CC3)ccc2c1", "score": -0.6228913068771362, "best_so_far": 0.09763296693563461}
+{"call": 28246, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.3527369499206543, "best_so_far": 0.09763296693563461}
+{"call": 28247, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(O)ccc4c3)CC2)cc1", "score": -0.6607974767684937, "best_so_far": 0.09763296693563461}
+{"call": 28248, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.763206958770752, "best_so_far": 0.09763296693563461}
+{"call": 28249, "smiles": "O=C(c1ccc2nc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4682879149913788, "best_so_far": 0.09763296693563461}
+{"call": 28250, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)cc1", "score": -0.5352016091346741, "best_so_far": 0.09763296693563461}
+{"call": 28251, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4565121829509735, "best_so_far": 0.09763296693563461}
+{"call": 28252, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6907002925872803, "best_so_far": 0.09763296693563461}
+{"call": 28253, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6528446078300476, "best_so_far": 0.09763296693563461}
+{"call": 28254, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7725989818572998, "best_so_far": 0.09763296693563461}
+{"call": 28255, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3959963023662567, "best_so_far": 0.09763296693563461}
+{"call": 28256, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5476168990135193, "best_so_far": 0.09763296693563461}
+{"call": 28257, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39825430512428284, "best_so_far": 0.09763296693563461}
+{"call": 28258, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4811428189277649, "best_so_far": 0.09763296693563461}
+{"call": 28259, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5604313611984253, "best_so_far": 0.09763296693563461}
+{"call": 28260, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5909624099731445, "best_so_far": 0.09763296693563461}
+{"call": 28261, "smiles": "O=C(c1ccc2c(F)cccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40725943446159363, "best_so_far": 0.09763296693563461}
+{"call": 28262, "smiles": "CCOc1ccc(NC(=O)c2cc(C)on2)cc1", "score": -1.626685619354248, "best_so_far": 0.09763296693563461}
+{"call": 28263, "smiles": "Fc1ccc(CNc2ccc(N3CCCCC3)cc2)cc1Cl", "score": -0.9606691002845764, "best_so_far": 0.09763296693563461}
+{"call": 28264, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.084620714187622, "best_so_far": 0.09763296693563461}
+{"call": 28265, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(Cl)c3)cc2[nH]1", "score": -0.8784615993499756, "best_so_far": 0.09763296693563461}
+{"call": 28266, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.2203381061553955, "best_so_far": 0.09763296693563461}
+{"call": 28267, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccn2n1", "score": -0.9484797120094299, "best_so_far": 0.09763296693563461}
+{"call": 28268, "smiles": "COc1ccc(NC(=O)c2ccc3c(c2)CC(C)O3)cc1", "score": -1.2993671894073486, "best_so_far": 0.09763296693563461}
+{"call": 28269, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)cn1", "score": -0.8596125245094299, "best_so_far": 0.09763296693563461}
+{"call": 28270, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.946983277797699, "best_so_far": 0.09763296693563461}
+{"call": 28271, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.189965009689331, "best_so_far": 0.09763296693563461}
+{"call": 28272, "smiles": "CC(=O)Nc1ccc(OCC2CCOCC2)cc1", "score": -1.6976654529571533, "best_so_far": 0.09763296693563461}
+{"call": 28273, "smiles": "Nc1ccc(NC(=O)[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.1796716451644897, "best_so_far": 0.09763296693563461}
+{"call": 28274, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.394699215888977, "best_so_far": 0.09763296693563461}
+{"call": 28275, "smiles": "Cc1nnc(NC(=O)c2ccnn2-c2ccc(Br)cc2)s1", "score": -0.6607356071472168, "best_so_far": 0.09763296693563461}
+{"call": 28276, "smiles": "Cc1ccc(CSc2cc(-c3ccccc3)nc(O)n2)cc1", "score": -1.1538718938827515, "best_so_far": 0.09763296693563461}
+{"call": 28277, "smiles": "Cc1ccc(N[C@@H]2CCN(Cc3ccccc3)C2=O)cc1", "score": -1.5030326843261719, "best_so_far": 0.09763296693563461}
+{"call": 28278, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2003909349441528, "best_so_far": 0.09763296693563461}
+{"call": 28279, "smiles": "Clc1cc(CNc2ccc(N3CCCCC3)cc2)ccc1Br", "score": -0.8700019121170044, "best_so_far": 0.09763296693563461}
+{"call": 28280, "smiles": "O=C(Nc1ccccc1[O-])C1CCN(c2ccc(F)cc2)CC1", "score": -1.1420549154281616, "best_so_far": 0.09763296693563461}
+{"call": 28281, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0290474891662598, "best_so_far": 0.09763296693563461}
+{"call": 28282, "smiles": "C[C@@H]1C[NH+](CCCNC(=O)c2ccc(Cl)nc2)C[C@H](C)O1", "score": -1.2262967824935913, "best_so_far": 0.09763296693563461}
+{"call": 28283, "smiles": "Cc1ccc(CNC(=O)Cn2cnc3ccccc32)cc1", "score": -1.3421519994735718, "best_so_far": 0.09763296693563461}
+{"call": 28284, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cc1", "score": -1.467354416847229, "best_so_far": 0.09763296693563461}
+{"call": 28285, "smiles": "CC(C)C(C)(C)NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.2893401384353638, "best_so_far": 0.09763296693563461}
+{"call": 28286, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -1.108422040939331, "best_so_far": 0.09763296693563461}
+{"call": 28287, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0365498065948486, "best_so_far": 0.09763296693563461}
+{"call": 28288, "smiles": "COc1ccc(CNC(=O)c2csc(C)c2)cc1", "score": -1.5859923362731934, "best_so_far": 0.09763296693563461}
+{"call": 28289, "smiles": "O=C(Nc1ncccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9176514148712158, "best_so_far": 0.09763296693563461}
+{"call": 28290, "smiles": "Cc1cc(C(=O)Nc2ccc(C(N)=O)cc2)ccc1N", "score": -1.117691993713379, "best_so_far": 0.09763296693563461}
+{"call": 28291, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(F)c2)cc1", "score": -1.5496351718902588, "best_so_far": 0.09763296693563461}
+{"call": 28292, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.40723717212677, "best_so_far": 0.09763296693563461}
+{"call": 28293, "smiles": "O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccsc1", "score": -0.9346630573272705, "best_so_far": 0.09763296693563461}
+{"call": 28294, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.1537482738494873, "best_so_far": 0.09763296693563461}
+{"call": 28295, "smiles": "O=C(NCc1cccc(F)c1)c1cc2cc(Cl)ccc2o1", "score": -1.040913462638855, "best_so_far": 0.09763296693563461}
+{"call": 28296, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)s1", "score": -1.0348159074783325, "best_so_far": 0.09763296693563461}
+{"call": 28297, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565167665481567, "best_so_far": 0.09763296693563461}
+{"call": 28298, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2556943893432617, "best_so_far": 0.09763296693563461}
+{"call": 28299, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9755707383155823, "best_so_far": 0.09763296693563461}
+{"call": 28300, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210156798362732, "best_so_far": 0.09763296693563461}
+{"call": 28301, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -0.9507220387458801, "best_so_far": 0.09763296693563461}
+{"call": 28302, "smiles": "CCC(C)C(=O)N1CCC(NCc2ccc(C)cc2)CC1", "score": -1.4026411771774292, "best_so_far": 0.09763296693563461}
+{"call": 28303, "smiles": "COc1ccc(C(=O)NC[C@@H]2CCCC[NH+]2C)cc1F", "score": -1.1782562732696533, "best_so_far": 0.09763296693563461}
+{"call": 28304, "smiles": "O=C(NCC1CCCC1)C1CCN(S(=O)(=O)Cl)CC1", "score": -1.524049162864685, "best_so_far": 0.09763296693563461}
+{"call": 28305, "smiles": "CC[C@](C)(C(=O)NC[C@H]1CCC[NH+](C)C1)c1ccccc1", "score": -1.5204788446426392, "best_so_far": 0.09763296693563461}
+{"call": 28306, "smiles": "Nc1ncccc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.8255341649055481, "best_so_far": 0.09763296693563461}
+{"call": 28307, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3cccc(F)c3)n2)n1", "score": -1.0400419235229492, "best_so_far": 0.09763296693563461}
+{"call": 28308, "smiles": "Fc1ccc(N2CCC(NCc3cccc(F)c3)CC2)cc1", "score": -1.1374602317810059, "best_so_far": 0.09763296693563461}
+{"call": 28309, "smiles": "Cc1nn(-c2cccc(F)c2)cc1C(=O)Nc1ccccc1Cl", "score": -0.6303297877311707, "best_so_far": 0.09763296693563461}
+{"call": 28310, "smiles": "O=C(c1cccc(F)c1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -1.0489693880081177, "best_so_far": 0.09763296693563461}
+{"call": 28311, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0669488906860352, "best_so_far": 0.09763296693563461}
+{"call": 28312, "smiles": "O=C1CCCN1CC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0269426107406616, "best_so_far": 0.09763296693563461}
+{"call": 28313, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8697376847267151, "best_so_far": 0.09763296693563461}
+{"call": 28314, "smiles": "C[NH+]1CCN(C2CCCCC2)CC1", "score": -1.7936514616012573, "best_so_far": 0.09763296693563461}
+{"call": 28315, "smiles": "O=C(Nc1nc2ccccc2s1)[C@H]1CCC[NH+]1C1CCCCC1", "score": -0.8571290373802185, "best_so_far": 0.09763296693563461}
+{"call": 28316, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)[C@@H]1CCO[C@@H]1C1CCCCC1", "score": -1.2519371509552002, "best_so_far": 0.09763296693563461}
+{"call": 28317, "smiles": "O=C(NCC1CCOCC1)c1ccc([N+](=O)[O-])c([O-])c1", "score": -1.3638033866882324, "best_so_far": 0.09763296693563461}
+{"call": 28318, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.087306261062622, "best_so_far": 0.09763296693563461}
+{"call": 28319, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0145647525787354, "best_so_far": 0.09763296693563461}
+{"call": 28320, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1099321842193604, "best_so_far": 0.09763296693563461}
+{"call": 28321, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9257262349128723, "best_so_far": 0.09763296693563461}
+{"call": 28322, "smiles": "Cn1cc(CC(=O)Nc2ccc(-n3cccn3)cc2)cn1", "score": -1.4068493843078613, "best_so_far": 0.09763296693563461}
+{"call": 28323, "smiles": "CC(C)C(=O)N1CCN(C(=O)c2ccc(C(C)C)cc2)CC1", "score": -1.004865050315857, "best_so_far": 0.09763296693563461}
+{"call": 28324, "smiles": "CC(C)(CO)C(=O)Nc1ccc(C[NH+]2CCOCC2)cc1", "score": -1.5762611627578735, "best_so_far": 0.09763296693563461}
+{"call": 28325, "smiles": "CC(C)(C)C(=O)Nc1ccc(OCC(=O)O)cc1", "score": -1.637750506401062, "best_so_far": 0.09763296693563461}
+{"call": 28326, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Cl)c1", "score": -1.032471776008606, "best_so_far": 0.09763296693563461}
+{"call": 28327, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2cccc(Br)c2)nc1", "score": -0.9138664603233337, "best_so_far": 0.09763296693563461}
+{"call": 28328, "smiles": "O=C(N[C@H]1CCO[C@@H](c2cccc(F)c2)C1)c1ccccc1F", "score": -1.1803069114685059, "best_so_far": 0.09763296693563461}
+{"call": 28329, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3F)CC2)c1", "score": -1.0356534719467163, "best_so_far": 0.09763296693563461}
+{"call": 28330, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2cccc(Br)c2)no1", "score": -1.0075602531433105, "best_so_far": 0.09763296693563461}
+{"call": 28331, "smiles": "Cn1cc([C@@H]2CCC[C@@H]2NC(=O)c2cccc(F)c2)cn1", "score": -1.03791081905365, "best_so_far": 0.09763296693563461}
+{"call": 28332, "smiles": "O=C(N[C@H]1CCC[C@@H]1c1cccc(F)c1)c1cc(Cl)c[nH]1", "score": -1.0561000108718872, "best_so_far": 0.09763296693563461}
+{"call": 28333, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Br)c2)cn1", "score": -0.9380025267601013, "best_so_far": 0.09763296693563461}
+{"call": 28334, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1sccc1C1CCOCC1", "score": -1.1309666633605957, "best_so_far": 0.09763296693563461}
+{"call": 28335, "smiles": "O=C(N[C@H]1CCO[C@H]1C1CCOCC1)c1ccc2occc2c1", "score": -1.2309154272079468, "best_so_far": 0.09763296693563461}
+{"call": 28336, "smiles": "O=C(Nc1ccc2cc[nH]c2c1)c1cn[nH]c1C1CCOCC1", "score": -1.0545158386230469, "best_so_far": 0.09763296693563461}
+{"call": 28337, "smiles": "O=C(N[C@H]1CCO[C@H]1C1CCCCC1)c1ccc2[nH]ncc2c1", "score": -1.1446303129196167, "best_so_far": 0.09763296693563461}
+{"call": 28338, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9922403693199158, "best_so_far": 0.09763296693563461}
+{"call": 28339, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3923967182636261, "best_so_far": 0.09763296693563461}
+{"call": 28340, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7650054097175598, "best_so_far": 0.09763296693563461}
+{"call": 28341, "smiles": "O=C(c1ccc(Br)cc1)N1CCNCC1", "score": -1.579376459121704, "best_so_far": 0.09763296693563461}
+{"call": 28342, "smiles": "Cc1ccc(O)c(NC(=O)N2CCO[C@H](c3ccccc3)C2)c1", "score": -1.2914855480194092, "best_so_far": 0.09763296693563461}
+{"call": 28343, "smiles": "Cc1cc([Si-])ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0477421283721924, "best_so_far": 0.09763296693563461}
+{"call": 28344, "smiles": "C[C@H]1C[C@H](NC(=O)N2CCC[C@H](c3ccccc3F)C2)CCO1", "score": -1.1733700037002563, "best_so_far": 0.09763296693563461}
+{"call": 28345, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)nc2)CC1", "score": -0.8841037154197693, "best_so_far": 0.09763296693563461}
+{"call": 28346, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -1.0074117183685303, "best_so_far": 0.09763296693563461}
+{"call": 28347, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccc[nH]3)CC2)cc1", "score": -1.3489527702331543, "best_so_far": 0.09763296693563461}
+{"call": 28348, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3[O-])CC2)cc1", "score": -1.3036675453186035, "best_so_far": 0.09763296693563461}
+{"call": 28349, "smiles": "Nc1ccccc1CN1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.1517459154129028, "best_so_far": 0.09763296693563461}
+{"call": 28350, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cn1", "score": -0.9737693667411804, "best_so_far": 0.09763296693563461}
+{"call": 28351, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.215203046798706, "best_so_far": 0.09763296693563461}
+{"call": 28352, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "score": -1.124733328819275, "best_so_far": 0.09763296693563461}
+{"call": 28353, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "score": -0.7873492240905762, "best_so_far": 0.09763296693563461}
+{"call": 28354, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -0.9886837601661682, "best_so_far": 0.09763296693563461}
+{"call": 28355, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1465375423431396, "best_so_far": 0.09763296693563461}
+{"call": 28356, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ncccc3C)CC2)cc1", "score": -1.0240108966827393, "best_so_far": 0.09763296693563461}
+{"call": 28357, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -1.0296478271484375, "best_so_far": 0.09763296693563461}
+{"call": 28358, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6365014910697937, "best_so_far": 0.09763296693563461}
+{"call": 28359, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4546373188495636, "best_so_far": 0.09763296693563461}
+{"call": 28360, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5497465133666992, "best_so_far": 0.09763296693563461}
+{"call": 28361, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7633266448974609, "best_so_far": 0.09763296693563461}
+{"call": 28362, "smiles": "O=C(c1cc(F)c(F)c(Br)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.26707538962364197, "best_so_far": 0.09763296693563461}
+{"call": 28363, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9210264682769775, "best_so_far": 0.09763296693563461}
+{"call": 28364, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842317342758179, "best_so_far": 0.09763296693563461}
+{"call": 28365, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44412198662757874, "best_so_far": 0.09763296693563461}
+{"call": 28366, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)o1", "score": -0.8613163828849792, "best_so_far": 0.09763296693563461}
+{"call": 28367, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "score": -0.8515514135360718, "best_so_far": 0.09763296693563461}
+{"call": 28368, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)o1", "score": -0.9209561944007874, "best_so_far": 0.09763296693563461}
+{"call": 28369, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)s1", "score": -0.7392723560333252, "best_so_far": 0.09763296693563461}
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+{"call": 28490, "smiles": "O=C(NCc1ccccc1)c1ccccc1", "score": -1.7724379301071167, "best_so_far": 0.09763296693563461}
+{"call": 28491, "smiles": "CNc1ccc(C(=O)NCc2ccccc2)cc1", "score": -1.6612358093261719, "best_so_far": 0.09763296693563461}
+{"call": 28492, "smiles": "O=C(NCc1cccc(F)c1)c1ccccc1", "score": -1.6700317859649658, "best_so_far": 0.09763296693563461}
+{"call": 28493, "smiles": "CS(=O)(=O)c1ccccc1CNC=O", "score": -1.777025818824768, "best_so_far": 0.09763296693563461}
+{"call": 28494, "smiles": "O=CN[C@H]1CCC[C@H]1c1ccccc1F", "score": -1.712801218032837, "best_so_far": 0.09763296693563461}
+{"call": 28495, "smiles": "O=CN[C@H]1CCC[C@H]1c1ccccc1F", "score": -1.6694564819335938, "best_so_far": 0.09763296693563461}
+{"call": 28496, "smiles": "O=CN[C@H]1CCC[C@H]1c1ccccc1F", "score": -1.6700549125671387, "best_so_far": 0.09763296693563461}
+{"call": 28497, "smiles": "O=CN[C@H]1CCC[C@@H]1c1ccccc1F", "score": -1.6692742109298706, "best_so_far": 0.09763296693563461}
+{"call": 28498, "smiles": "O=CN[C@H]1CCO[C@H]1c1ccccc1F", "score": -1.7021304368972778, "best_so_far": 0.09763296693563461}
+{"call": 28499, "smiles": "O=CN[C@H]1CCN(c2ccccc2F)C1", "score": -1.6872893571853638, "best_so_far": 0.09763296693563461}
+{"call": 28500, "smiles": "O=CN[C@H]1CCN(c2ccccc2F)C1", "score": -1.6877055168151855, "best_so_far": 0.09763296693563461}
+{"call": 28501, "smiles": "O=CN[C@H]1CCN(c2ccccc2F)C1", "score": -1.6884042024612427, "best_so_far": 0.09763296693563461}
+{"call": 28502, "smiles": "Cn1cc(C(N)=O)c(-c2ccccc2)n1", "score": -1.5517185926437378, "best_so_far": 0.09763296693563461}
+{"call": 28503, "smiles": "Cn1cc(C(N)=O)c(-c2ccccc2)n1", "score": -1.551734209060669, "best_so_far": 0.09763296693563461}
+{"call": 28504, "smiles": "Cc1cc(C(N)=O)n(-c2ccccc2)n1", "score": -1.5677307844161987, "best_so_far": 0.09763296693563461}
+{"call": 28505, "smiles": "Cn1cc(C(N)=O)c(-c2ccccc2)n1", "score": -1.55171537399292, "best_so_far": 0.09763296693563461}
+{"call": 28506, "smiles": "O=CNC1CCN(c2ccccc2)CC1", "score": -1.76348078250885, "best_so_far": 0.09763296693563461}
+{"call": 28507, "smiles": "NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.7006057500839233, "best_so_far": 0.09763296693563461}
+{"call": 28508, "smiles": "O=CNC1CCN(c2ccccc2)CC1", "score": -1.76348078250885, "best_so_far": 0.09763296693563461}
+{"call": 28509, "smiles": "NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.7049973011016846, "best_so_far": 0.09763296693563461}
+{"call": 28510, "smiles": "O=CN[C@@H]1CC[C@](O)(c2ccccc2)C1", "score": -1.8051666021347046, "best_so_far": 0.09763296693563461}
+{"call": 28511, "smiles": "O=CN[C@@H]1CC[C@](O)(c2ccccc2)C1", "score": -1.806236982345581, "best_so_far": 0.09763296693563461}
+{"call": 28512, "smiles": "O=CN[C@@H]1CC[C@](O)(c2ccccc2)C1", "score": -1.8051824569702148, "best_so_far": 0.09763296693563461}
+{"call": 28513, "smiles": "O=CN[C@@H]1CC[C@](O)(c2ccccc2)C1", "score": -1.8062305450439453, "best_so_far": 0.09763296693563461}
+{"call": 28514, "smiles": "Cc1cc(NC=O)n(-c2ccccc2)n1", "score": -1.7034173011779785, "best_so_far": 0.09763296693563461}
+{"call": 28515, "smiles": "Cc1cc(NC=O)n(-c2ccccc2)n1", "score": -1.7051078081130981, "best_so_far": 0.09763296693563461}
+{"call": 28516, "smiles": "O=CN[C@@H]1CCO[C@@H]1c1ccccc1", "score": -1.8180245161056519, "best_so_far": 0.09763296693563461}
+{"call": 28517, "smiles": "O=CN[C@H]1CCO[C@H]1c1ccccc1", "score": -1.8180351257324219, "best_so_far": 0.09763296693563461}
+{"call": 28518, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6232969760894775, "best_so_far": 0.09763296693563461}
+{"call": 28519, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)[C@@H]1CC12CCCC2", "score": -1.365051507949829, "best_so_far": 0.09763296693563461}
+{"call": 28520, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0718531608581543, "best_so_far": 0.09763296693563461}
+{"call": 28521, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.154371738433838, "best_so_far": 0.09763296693563461}
+{"call": 28522, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)C[C@H]3CCCSC3)CC2)cc1", "score": -1.2758996486663818, "best_so_far": 0.09763296693563461}
+{"call": 28523, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1cccc(N2CCOCC2)c1", "score": -0.9688320159912109, "best_so_far": 0.09763296693563461}
+{"call": 28524, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2670917510986328, "best_so_far": 0.09763296693563461}
+{"call": 28525, "smiles": "Cc1cc(C(C)(C)C)ccc1Cl", "score": -1.5651288032531738, "best_so_far": 0.09763296693563461}
+{"call": 28526, "smiles": "O=C(C[NH+]1CCN(Cc2ccc(F)cc2)CC1)N1CCOCC1", "score": -1.4516280889511108, "best_so_far": 0.09763296693563461}
+{"call": 28527, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ncccc3C)CC2)cc1", "score": -0.9576753377914429, "best_so_far": 0.09763296693563461}
+{"call": 28528, "smiles": "C[C@H]1Cc2ccccc2O[C@H]1C(=O)NCc1ccccn1", "score": -1.2329176664352417, "best_so_far": 0.09763296693563461}
+{"call": 28529, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)o1", "score": -1.365809440612793, "best_so_far": 0.09763296693563461}
+{"call": 28530, "smiles": "O=C(N[C@H]1CCCN(c2cccc(Cl)c2)C1)c1ccc(O)cn1", "score": -1.043063998222351, "best_so_far": 0.09763296693563461}
+{"call": 28531, "smiles": "O=C(N[C@@H]1CC12CCOCC2)[C@H]1CCC[C@H](c2ccccc2)C1", "score": -1.496419906616211, "best_so_far": 0.09763296693563461}
+{"call": 28532, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.0768738985061646, "best_so_far": 0.09763296693563461}
+{"call": 28533, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)C1CCOc2ccccc21", "score": -0.9136205315589905, "best_so_far": 0.09763296693563461}
+{"call": 28534, "smiles": "O=C(Nc1ccc(F)cc1)C1(c2ccc(F)cc2)COC1", "score": -1.3627067804336548, "best_so_far": 0.09763296693563461}
+{"call": 28535, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.6662062406539917, "best_so_far": 0.09763296693563461}
+{"call": 28536, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0385770797729492, "best_so_far": 0.09763296693563461}
+{"call": 28537, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2671544551849365, "best_so_far": 0.09763296693563461}
+{"call": 28538, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9873661398887634, "best_so_far": 0.09763296693563461}
+{"call": 28539, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2124948501586914, "best_so_far": 0.09763296693563461}
+{"call": 28540, "smiles": "Cc1ccc(CNC(=O)CC(C)(C)c2ccccc2)cc1", "score": -1.5541598796844482, "best_so_far": 0.09763296693563461}
+{"call": 28541, "smiles": "CCCCNC(=O)c1ccc(OC2CCOCC2)cc1", "score": -1.6289633512496948, "best_so_far": 0.09763296693563461}
+{"call": 28542, "smiles": "C[C@@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1007006168365479, "best_so_far": 0.09763296693563461}
+{"call": 28543, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1876198053359985, "best_so_far": 0.09763296693563461}
+{"call": 28544, "smiles": "Fc1ccc(CNCCOc2ccccc2)c(F)c1", "score": -1.5816152095794678, "best_so_far": 0.09763296693563461}
+{"call": 28545, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -1.0740621089935303, "best_so_far": 0.09763296693563461}
+{"call": 28546, "smiles": "O=C(NCC(O)=NCCc1ccccc1)c1ccc(O)cc1", "score": -1.5395509004592896, "best_so_far": 0.09763296693563461}
+{"call": 28547, "smiles": "C[C@@](O)(CNC(=O)c1ccc(Cl)cc1)C[NH+]1CCCCC1", "score": -1.5442684888839722, "best_so_far": 0.09763296693563461}
+{"call": 28548, "smiles": "O=C(C[NH+]1CCc2sccc2C1)NCc1ccc(F)cc1", "score": -1.1908180713653564, "best_so_far": 0.09763296693563461}
+{"call": 28549, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.312620759010315, "best_so_far": 0.09763296693563461}
+{"call": 28550, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3914012610912323, "best_so_far": 0.09763296693563461}
+{"call": 28551, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.188955545425415, "best_so_far": 0.09763296693563461}
+{"call": 28552, "smiles": "O=C(c1ccc2ccc(O)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6971072554588318, "best_so_far": 0.09763296693563461}
+{"call": 28553, "smiles": "O=C(c1cccc2nc(O)ccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5457465648651123, "best_so_far": 0.09763296693563461}
+{"call": 28554, "smiles": "Cc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.2772191762924194, "best_so_far": 0.09763296693563461}
+{"call": 28555, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)CCc1ccc(-c2nn[n-]n2)cc1", "score": -1.0115996599197388, "best_so_far": 0.09763296693563461}
+{"call": 28556, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.4984681606292725, "best_so_far": 0.09763296693563461}
+{"call": 28557, "smiles": "Cc1cc(NC(=O)[C@H]2CC[C@@H](c3ccc(F)cc3)C2)no1", "score": -1.1181259155273438, "best_so_far": 0.09763296693563461}
+{"call": 28558, "smiles": "Cc1nn(C)cc1C(=O)Nc1ccc(-c2ccccc2F)cc1", "score": -0.8124786019325256, "best_so_far": 0.09763296693563461}
+{"call": 28559, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCNC3=O)cc2)cc1", "score": -1.1554795503616333, "best_so_far": 0.09763296693563461}
+{"call": 28560, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.359854817390442, "best_so_far": 0.09763296693563461}
+{"call": 28561, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2F)C1)c1ccc(F)cc1", "score": -1.0730549097061157, "best_so_far": 0.09763296693563461}
+{"call": 28562, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)nc1", "score": -1.0401109457015991, "best_so_far": 0.09763296693563461}
+{"call": 28563, "smiles": "Cc1cc(O)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.2572121620178223, "best_so_far": 0.09763296693563461}
+{"call": 28564, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1O", "score": -1.0694397687911987, "best_so_far": 0.09763296693563461}
+{"call": 28565, "smiles": "O=C(NCc1c(F)cc(F)cc1F)c1ccc(O)cc1F", "score": -0.5566697716712952, "best_so_far": 0.09763296693563461}
+{"call": 28566, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.2754807472229004, "best_so_far": 0.09763296693563461}
+{"call": 28567, "smiles": "Cc1cccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.2114845514297485, "best_so_far": 0.09763296693563461}
+{"call": 28568, "smiles": "Cn1ccc(C(=O)Nc2ccnn2-c2ccc(Br)cc2)n1", "score": -0.938995897769928, "best_so_far": 0.09763296693563461}
+{"call": 28569, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2cccc(Cl)c2)no1", "score": -1.0321054458618164, "best_so_far": 0.09763296693563461}
+{"call": 28570, "smiles": "Cc1ccc(Cc2cc(C)nn2Cc2ccccc2)c(C)c1", "score": -1.0917038917541504, "best_so_far": 0.09763296693563461}
+{"call": 28571, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(O)cc1Cl", "score": -1.1054381132125854, "best_so_far": 0.09763296693563461}
+{"call": 28572, "smiles": "Cc1ccc(-c2nc(COc3ccc(F)cc3)no2)c(F)c1", "score": -0.9543234705924988, "best_so_far": 0.09763296693563461}
+{"call": 28573, "smiles": "Cc1cc(Br)ccc1NCc1noc(-c2ccc(F)cc2)n1", "score": -0.756714403629303, "best_so_far": 0.09763296693563461}
+{"call": 28574, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(O)c1", "score": -1.2611644268035889, "best_so_far": 0.09763296693563461}
+{"call": 28575, "smiles": "O=C(c1cc(F)ccc1F)N1CCC[C@H](Cc2ccccc2)C1", "score": -1.0773727893829346, "best_so_far": 0.09763296693563461}
+{"call": 28576, "smiles": "CC(C)CC(=O)N[C@H]1CCCN(C(=O)c2ccccc2Cl)C1", "score": -1.1010514497756958, "best_so_far": 0.09763296693563461}
+{"call": 28577, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)C2)c(O)c1", "score": -1.1531107425689697, "best_so_far": 0.09763296693563461}
+{"call": 28578, "smiles": "Nc1ccc(-c2nn[n-]n2)cc1", "score": -1.7570438385009766, "best_so_far": 0.09763296693563461}
+{"call": 28579, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(O)cc3)cc2)CC1", "score": -1.4207963943481445, "best_so_far": 0.09763296693563461}
+{"call": 28580, "smiles": "c1ccc(Nc2ccc(-c3noc(-c4ccccc4)n3)cc2)cc1", "score": -1.2492114305496216, "best_so_far": 0.09763296693563461}
+{"call": 28581, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)C(O)c1ccccc1", "score": -1.4781988859176636, "best_so_far": 0.09763296693563461}
+{"call": 28582, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9147539734840393, "best_so_far": 0.09763296693563461}
+{"call": 28583, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5768521428108215, "best_so_far": 0.09763296693563461}
+{"call": 28584, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.26207539439201355, "best_so_far": 0.09763296693563461}
+{"call": 28585, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5331350564956665, "best_so_far": 0.09763296693563461}
+{"call": 28586, "smiles": "Nc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9637643098831177, "best_so_far": 0.09763296693563461}
+{"call": 28587, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1584351062774658, "best_so_far": 0.09763296693563461}
+{"call": 28588, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Br)ccc4n3)CC2)cc1", "score": -0.436377614736557, "best_so_far": 0.09763296693563461}
+{"call": 28589, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46105024218559265, "best_so_far": 0.09763296693563461}
+{"call": 28590, "smiles": "O=C(NC[C@H]1CC2(CCCC2)CO1)c1ccc(F)cc1O", "score": -1.530610203742981, "best_so_far": 0.09763296693563461}
+{"call": 28591, "smiles": "Cc1ccc(C(=O)NCc2cc(Br)c(F)cc2Cl)c(C)c1", "score": -0.5250387191772461, "best_so_far": 0.09763296693563461}
+{"call": 28592, "smiles": "Cc1ccc(Br)c(C(=O)NCc2ccc3c(c2)CCO3)c1", "score": -0.9688812494277954, "best_so_far": 0.09763296693563461}
+{"call": 28593, "smiles": "O=C(NCc1c(F)cc(F)cc1F)c1ccc(Cl)cc1O", "score": -0.50080406665802, "best_so_far": 0.09763296693563461}
+{"call": 28594, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584791362285614, "best_so_far": 0.09763296693563461}
+{"call": 28595, "smiles": "CS(=O)(=O)c1ccsc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.787850022315979, "best_so_far": 0.09763296693563461}
+{"call": 28596, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39406824111938477, "best_so_far": 0.09763296693563461}
+{"call": 28597, "smiles": "Cc1cc(C(=O)N2CCNCC2)c2ccccc2n1", "score": -1.13291597366333, "best_so_far": 0.09763296693563461}
+{"call": 28598, "smiles": "Cc1ccc([C@H](C)C(=O)NCc2ccc(F)cc2F)cc1", "score": -0.9739803075790405, "best_so_far": 0.09763296693563461}
+{"call": 28599, "smiles": "Cc1cc(Cl)ccc1CNc1ccn(-c2ccc(Cl)cc2)n1", "score": -0.7767959237098694, "best_so_far": 0.09763296693563461}
+{"call": 28600, "smiles": "Cc1cc(Br)ccc1-c1nc(CNc2ccc(Br)cc2)no1", "score": -0.6864574551582336, "best_so_far": 0.09763296693563461}
+{"call": 28601, "smiles": "Cn1cc(NCc2ccc(F)cc2Br)c(-c2ccccc2)n1", "score": -0.7618910670280457, "best_so_far": 0.09763296693563461}
+{"call": 28602, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.1670942306518555, "best_so_far": 0.09763296693563461}
+{"call": 28603, "smiles": "C[C@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CCCC2=O)cc1", "score": -1.1104531288146973, "best_so_far": 0.09763296693563461}
+{"call": 28604, "smiles": "O=C(Nc1cc(F)ccc1Cl)c1ccc(-c2ccccc2)cc1", "score": -0.9609108567237854, "best_so_far": 0.09763296693563461}
+{"call": 28605, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.2207211256027222, "best_so_far": 0.09763296693563461}
+{"call": 28606, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)nc2)cc1", "score": -1.3510273694992065, "best_so_far": 0.09763296693563461}
+{"call": 28607, "smiles": "Cc1ccccc1NC(=O)c1cn(-c2ccc(F)cc2)nc1C", "score": -0.7639141082763672, "best_so_far": 0.09763296693563461}
+{"call": 28608, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0286341905593872, "best_so_far": 0.09763296693563461}
+{"call": 28609, "smiles": "Cc1ccc(OCc2noc(-c3ccc(O)cc3)n2)c(Cl)c1", "score": -0.9901502728462219, "best_so_far": 0.09763296693563461}
+{"call": 28610, "smiles": "Cc1cccc(NCc2noc(-c3ccc(Br)cc3Cl)n2)c1", "score": -0.697719931602478, "best_so_far": 0.09763296693563461}
+{"call": 28611, "smiles": "Cc1ccc(NCc2noc(-c3ccc(F)cc3C)n2)cc1", "score": -0.986075222492218, "best_so_far": 0.09763296693563461}
+{"call": 28612, "smiles": "Fc1cc(Cl)ccc1NCc1coc(-c2ccc(Cl)cc2)n1", "score": -0.7481398582458496, "best_so_far": 0.09763296693563461}
+{"call": 28613, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.43417471647262573, "best_so_far": 0.09763296693563461}
+{"call": 28614, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45848095417022705, "best_so_far": 0.09763296693563461}
+{"call": 28615, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(O)ccc4n3)CC2)cc1", "score": -0.7324727773666382, "best_so_far": 0.09763296693563461}
+{"call": 28616, "smiles": "O=C(c1ccc2ncc(F)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.42391225695610046, "best_so_far": 0.09763296693563461}
+{"call": 28617, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5541643500328064, "best_so_far": 0.09763296693563461}
+{"call": 28618, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3780370354652405, "best_so_far": 0.09763296693563461}
+{"call": 28619, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.5539868474006653, "best_so_far": 0.09763296693563461}
+{"call": 28620, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c2ccccc2n1", "score": -0.4833674132823944, "best_so_far": 0.09763296693563461}
+{"call": 28621, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.6850447654724121, "best_so_far": 0.09763296693563461}
+{"call": 28622, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5201672315597534, "best_so_far": 0.09763296693563461}
+{"call": 28623, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608316719532013, "best_so_far": 0.09763296693563461}
+{"call": 28624, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5285404920578003, "best_so_far": 0.09763296693563461}
+{"call": 28625, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc21", "score": -0.6333456635475159, "best_so_far": 0.09763296693563461}
+{"call": 28626, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c2ccccc2n1", "score": -0.483755499124527, "best_so_far": 0.09763296693563461}
+{"call": 28627, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5508614182472229, "best_so_far": 0.09763296693563461}
+{"call": 28628, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.6061162352561951, "best_so_far": 0.09763296693563461}
+{"call": 28629, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6010752320289612, "best_so_far": 0.09763296693563461}
+{"call": 28630, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.652623176574707, "best_so_far": 0.09763296693563461}
+{"call": 28631, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4n3)CC2)cc1", "score": -0.6162717342376709, "best_so_far": 0.09763296693563461}
+{"call": 28632, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39219334721565247, "best_so_far": 0.09763296693563461}
+{"call": 28633, "smiles": "Cc1cc(F)ccc1C(=O)NCc1c(F)cc(F)cc1Cl", "score": -0.3946715295314789, "best_so_far": 0.09763296693563461}
+{"call": 28634, "smiles": "O=C(NCc1c(F)cc(F)cc1F)c1ccc(Br)cc1O", "score": -0.4630029797554016, "best_so_far": 0.09763296693563461}
+{"call": 28635, "smiles": "Cc1ccc(C(=O)NCc2c(F)cc(Br)cc2F)c(C)c1", "score": -0.5400208830833435, "best_so_far": 0.09763296693563461}
+{"call": 28636, "smiles": "Cc1ccc(C(=O)NCc2c(F)cc(F)cc2F)c(F)c1", "score": -0.5074304938316345, "best_so_far": 0.09763296693563461}
+{"call": 28637, "smiles": "Cc1ccc(C(=O)NCc2cc(F)c(F)cc2F)c(Cl)c1", "score": -0.48966217041015625, "best_so_far": 0.09763296693563461}
+{"call": 28638, "smiles": "O=C(NCc1cc(F)c(F)cc1F)c1ccc(F)cc1Cl", "score": -0.4237012565135956, "best_so_far": 0.09763296693563461}
+{"call": 28639, "smiles": "O=C(NCc1cc(F)c(F)cc1F)c1ccc(Cl)cc1F", "score": -0.4263882339000702, "best_so_far": 0.09763296693563461}
+{"call": 28640, "smiles": "O=C(NCc1cc(F)c(F)cc1F)c1ccc(F)cc1O", "score": -0.6150564551353455, "best_so_far": 0.09763296693563461}
+{"call": 28641, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.32975104451179504, "best_so_far": 0.09763296693563461}
+{"call": 28642, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46135446429252625, "best_so_far": 0.09763296693563461}
+{"call": 28643, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36000433564186096, "best_so_far": 0.09763296693563461}
+{"call": 28644, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6258231997489929, "best_so_far": 0.09763296693563461}
+{"call": 28645, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4130234718322754, "best_so_far": 0.09763296693563461}
+{"call": 28646, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0385620594024658, "best_so_far": 0.09763296693563461}
+{"call": 28647, "smiles": "O=C(N[C@@H]1CCO[C@@H]1c1ccccc1)c1csc2ccccc12", "score": -1.0825231075286865, "best_so_far": 0.09763296693563461}
+{"call": 28648, "smiles": "Cc1cccnc1-c1ccc(NC(=O)c2ccccc2O)cc1", "score": -1.0536749362945557, "best_so_far": 0.09763296693563461}
+{"call": 28649, "smiles": "O=C1Cc2cc(C(=O)NC[C@@H]3CCCCO3)ccc2N1", "score": -1.455534815788269, "best_so_far": 0.09763296693563461}
+{"call": 28650, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.970174252986908, "best_so_far": 0.09763296693563461}
+{"call": 28651, "smiles": "O=C(Nc1ccc(F)cc1)C1CC(c2ccc(Br)cc2)C1", "score": -1.1367101669311523, "best_so_far": 0.09763296693563461}
+{"call": 28652, "smiles": "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "score": -1.5495555400848389, "best_so_far": 0.09763296693563461}
+{"call": 28653, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2cccc(Cl)c2)C1", "score": -1.0218634605407715, "best_so_far": 0.09763296693563461}
+{"call": 28654, "smiles": "O=C(Cc1ccc2ccc(Cl)cc2c1)N1CCN(c2ccccc2)CC1", "score": -0.7852945923805237, "best_so_far": 0.09763296693563461}
+{"call": 28655, "smiles": "CC(C)c1ccc(NC(=O)CCN2CC[NH+](C)CC2)cc1", "score": -1.434126615524292, "best_so_far": 0.09763296693563461}
+{"call": 28656, "smiles": "Cc1ccc(N2CCC([NH2+]Cc3cccc(F)c3)CC2)cc1", "score": -1.2558022737503052, "best_so_far": 0.09763296693563461}
+{"call": 28657, "smiles": "CCC1CCN(C(=O)COc2ccccc2OC)CC1", "score": -1.5942466259002686, "best_so_far": 0.09763296693563461}
+{"call": 28658, "smiles": "Cc1cc(C(=O)N2CCC[C@@H]2Cc2ccc(Br)cc2)no1", "score": -1.041277527809143, "best_so_far": 0.09763296693563461}
+{"call": 28659, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(O)c1", "score": -1.2177551984786987, "best_so_far": 0.09763296693563461}
+{"call": 28660, "smiles": "O=CNc1ccn(-c2ccc(Cl)cc2)n1", "score": -1.6454384326934814, "best_so_far": 0.09763296693563461}
+{"call": 28661, "smiles": "Oc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.191834807395935, "best_so_far": 0.09763296693563461}
+{"call": 28662, "smiles": "CCC(C)(C)C(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.5288112163543701, "best_so_far": 0.09763296693563461}
+{"call": 28663, "smiles": "O=C(Nc1ncccc1O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0474345684051514, "best_so_far": 0.09763296693563461}
+{"call": 28664, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.0641026496887207, "best_so_far": 0.09763296693563461}
+{"call": 28665, "smiles": "Nc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(Cl)c1", "score": -0.9170108437538147, "best_so_far": 0.09763296693563461}
+{"call": 28666, "smiles": "Cc1ccc2c(c1)O[C@H](C(=O)NCc1ccc(Cl)cc1)C2", "score": -1.1254867315292358, "best_so_far": 0.09763296693563461}
+{"call": 28667, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.5464059114456177, "best_so_far": 0.09763296693563461}
+{"call": 28668, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1Cl", "score": -0.902112603187561, "best_so_far": 0.09763296693563461}
+{"call": 28669, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.113340139389038, "best_so_far": 0.09763296693563461}
+{"call": 28670, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cc1", "score": -1.0256458520889282, "best_so_far": 0.09763296693563461}
+{"call": 28671, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.029449462890625, "best_so_far": 0.09763296693563461}
+{"call": 28672, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.107934832572937, "best_so_far": 0.09763296693563461}
+{"call": 28673, "smiles": "Cc1csc(NC(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "score": -0.9449025988578796, "best_so_far": 0.09763296693563461}
+{"call": 28674, "smiles": "Clc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1Br", "score": -1.0341808795928955, "best_so_far": 0.09763296693563461}
+{"call": 28675, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Br)c2)C1)c1ccc(Cl)cc1", "score": -1.0529195070266724, "best_so_far": 0.09763296693563461}
+{"call": 28676, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "score": -1.1102330684661865, "best_so_far": 0.09763296693563461}
+{"call": 28677, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0349180698394775, "best_so_far": 0.09763296693563461}
+{"call": 28678, "smiles": "Cc1c(Cl)cccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0544540882110596, "best_so_far": 0.09763296693563461}
+{"call": 28679, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1823066473007202, "best_so_far": 0.09763296693563461}
+{"call": 28680, "smiles": "COc1ccccc1CN1CCC(N=C(O)c2ccc(Cl)cc2I)CC1", "score": -0.6583651304244995, "best_so_far": 0.09763296693563461}
+{"call": 28681, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.1469428539276123, "best_so_far": 0.09763296693563461}
+{"call": 28682, "smiles": "CC(C)(NC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccccc1", "score": -1.562914252281189, "best_so_far": 0.09763296693563461}
+{"call": 28683, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2Br)C1)c1ccc(O)cc1", "score": -1.079750895500183, "best_so_far": 0.09763296693563461}
+{"call": 28684, "smiles": "Cc1cc(Cl)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0538767576217651, "best_so_far": 0.09763296693563461}
+{"call": 28685, "smiles": "CC(C)c1ccccc1N1CCN(C(=O)c2ccccc2)CC1", "score": -1.079060673713684, "best_so_far": 0.09763296693563461}
+{"call": 28686, "smiles": "CC(Oc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1", "score": -1.4766600131988525, "best_so_far": 0.09763296693563461}
+{"call": 28687, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "score": -1.2594246864318848, "best_so_far": 0.09763296693563461}
+{"call": 28688, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)N1CCCC[C@@H](O)C1", "score": -1.3533633947372437, "best_so_far": 0.09763296693563461}
+{"call": 28689, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(N)cc2)cc1", "score": -1.4904018640518188, "best_so_far": 0.09763296693563461}
+{"call": 28690, "smiles": "Nc1cc(Cl)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.0327086448669434, "best_so_far": 0.09763296693563461}
+{"call": 28691, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1", "score": -1.1504347324371338, "best_so_far": 0.09763296693563461}
+{"call": 28692, "smiles": "C[C@H]1CCC[C@@H](NC(=O)c2ccc(CC(F)(F)F)cc2)C1", "score": -1.1251555681228638, "best_so_far": 0.09763296693563461}
+{"call": 28693, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2ccccc2Cl)C1", "score": -0.8772280812263489, "best_so_far": 0.09763296693563461}
+{"call": 28694, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.004197359085083, "best_so_far": 0.09763296693563461}
+{"call": 28695, "smiles": "C[C@H]1C[C@@H](NC(=O)c2ccc(F)cc2)CCN1c1ccccc1", "score": -1.053662896156311, "best_so_far": 0.09763296693563461}
+{"call": 28696, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.00735604763031, "best_so_far": 0.09763296693563461}
+{"call": 28697, "smiles": "Nc1cccc(CNC2CCC(c3ccc(Br)cc3)CC2)c1", "score": -1.0580326318740845, "best_so_far": 0.09763296693563461}
+{"call": 28698, "smiles": "O=C(N[C@H]1CCCC[C@@H]1F)[C@@H]1CCCN(c2cccc(F)c2)C1", "score": -0.9677157402038574, "best_so_far": 0.09763296693563461}
+{"call": 28699, "smiles": "O=C(C1COc2ccccc2OC1)N1CCN(c2cccc(F)c2)CC1", "score": -0.8877274394035339, "best_so_far": 0.09763296693563461}
+{"call": 28700, "smiles": "O=C(c1cccc(F)c1)N1CCN(Cc2ccccc2Br)CC1", "score": -0.8785704970359802, "best_so_far": 0.09763296693563461}
+{"call": 28701, "smiles": "O=C(c1ccccc1I)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9048139452934265, "best_so_far": 0.09763296693563461}
+{"call": 28702, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.516431450843811, "best_so_far": 0.09763296693563461}
+{"call": 28703, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "score": -1.1907442808151245, "best_so_far": 0.09763296693563461}
+{"call": 28704, "smiles": "O=C([C@H]1CCCOCC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.2757811546325684, "best_so_far": 0.09763296693563461}
+{"call": 28705, "smiles": "C[C@H]1[C@@H](NC(=O)N2CCN(c3ccccc3)CC2)CCC[C@@H]1C", "score": -0.9871546030044556, "best_so_far": 0.09763296693563461}
+{"call": 28706, "smiles": "Cc1cc(F)ccc1NC(=O)c1cc(-c2ccccc2)ncn1", "score": -0.9025892019271851, "best_so_far": 0.09763296693563461}
+{"call": 28707, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1019706726074219, "best_so_far": 0.09763296693563461}
+{"call": 28708, "smiles": "C[C@H]1CN(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)CCCO1", "score": -1.4340585470199585, "best_so_far": 0.09763296693563461}
+{"call": 28709, "smiles": "COc1ccccc1C[NH+]1CCN(c2nc3ccccc3s2)CC1", "score": -0.9068701267242432, "best_so_far": 0.09763296693563461}
+{"call": 28710, "smiles": "COc1ccccc1CN1CCCC(C(O)=Nc2ccc(F)cc2F)C1", "score": -0.7772937417030334, "best_so_far": 0.09763296693563461}
+{"call": 28711, "smiles": "COc1ccccc1C[NH+]1CCC(c2nc3ccccc3o2)CC1", "score": -1.06306791305542, "best_so_far": 0.09763296693563461}
+{"call": 28712, "smiles": "COc1ccccc1CN1CCC(c2ccc(Br)c(F)c2)C1", "score": -0.897476851940155, "best_so_far": 0.09763296693563461}
+{"call": 28713, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cc1", "score": -1.2081146240234375, "best_so_far": 0.09763296693563461}
+{"call": 28714, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1653523445129395, "best_so_far": 0.09763296693563461}
+{"call": 28715, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -1.0680886507034302, "best_so_far": 0.09763296693563461}
+{"call": 28716, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023247241973877, "best_so_far": 0.09763296693563461}
+{"call": 28717, "smiles": "O=C(c1ccncc1)N1CCN(CCc2cccc(O)c2)CC1", "score": -1.3715835809707642, "best_so_far": 0.09763296693563461}
+{"call": 28718, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.1377711296081543, "best_so_far": 0.09763296693563461}
+{"call": 28719, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.793136715888977, "best_so_far": 0.09763296693563461}
+{"call": 28720, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -1.0140478610992432, "best_so_far": 0.09763296693563461}
+{"call": 28721, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.48977285623550415, "best_so_far": 0.09763296693563461}
+{"call": 28722, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)nc2c1", "score": -0.5257914066314697, "best_so_far": 0.09763296693563461}
+{"call": 28723, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4542747437953949, "best_so_far": 0.09763296693563461}
+{"call": 28724, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21", "score": -0.5081338286399841, "best_so_far": 0.09763296693563461}
+{"call": 28725, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0810879468917847, "best_so_far": 0.09763296693563461}
+{"call": 28726, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.145902395248413, "best_so_far": 0.09763296693563461}
+{"call": 28727, "smiles": "Cc1ccc(I)c(NC(=O)c2cccc(-c3ccccc3)c2)c1", "score": -1.0859342813491821, "best_so_far": 0.09763296693563461}
+{"call": 28728, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.1069350242614746, "best_so_far": 0.09763296693563461}
+{"call": 28729, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0411911010742188, "best_so_far": 0.09763296693563461}
+{"call": 28730, "smiles": "O=C(c1ncccc1Br)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8694227337837219, "best_so_far": 0.09763296693563461}
+{"call": 28731, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2129207849502563, "best_so_far": 0.09763296693563461}
+{"call": 28732, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.128242015838623, "best_so_far": 0.09763296693563461}
+{"call": 28733, "smiles": "Cc1cccc(N2CCC(NC(=O)[C@H]3CCCC[NH+]3C)CC2)c1", "score": -1.0594286918640137, "best_so_far": 0.09763296693563461}
+{"call": 28734, "smiles": "C[C@@H]1CCN(C(=O)N[C@@H]2CCO[C@H]2c2cccc(Cl)c2)C1", "score": -1.2112356424331665, "best_so_far": 0.09763296693563461}
+{"call": 28735, "smiles": "Cc1cccc(NC(=O)N2CCC[C@H](N3CCCC3=O)C2)c1", "score": -1.18271005153656, "best_so_far": 0.09763296693563461}
+{"call": 28736, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2cccc(F)c2)s1", "score": -0.7636008858680725, "best_so_far": 0.09763296693563461}
+{"call": 28737, "smiles": "CC(C)C(Cc1ccccc1)NC(=O)c1ccc(O)cn1", "score": -1.4905428886413574, "best_so_far": 0.09763296693563461}
+{"call": 28738, "smiles": "CC(C)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cn1", "score": -1.1199551820755005, "best_so_far": 0.09763296693563461}
+{"call": 28739, "smiles": "Cc1ccc(C(=O)N[C@H](Cc2ccccc2)C(C)C)nn1", "score": -1.318876028060913, "best_so_far": 0.09763296693563461}
+{"call": 28740, "smiles": "CC(C)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)cc1", "score": -1.4089739322662354, "best_so_far": 0.09763296693563461}
+{"call": 28741, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.46798884868621826, "best_so_far": 0.09763296693563461}
+{"call": 28742, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5306471586227417, "best_so_far": 0.09763296693563461}
+{"call": 28743, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2n1", "score": -0.41101378202438354, "best_so_far": 0.09763296693563461}
+{"call": 28744, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)nc2c1", "score": -0.47806471586227417, "best_so_far": 0.09763296693563461}
+{"call": 28745, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.39205002784729004, "best_so_far": 0.09763296693563461}
+{"call": 28746, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.45177245140075684, "best_so_far": 0.09763296693563461}
+{"call": 28747, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.5539750456809998, "best_so_far": 0.09763296693563461}
+{"call": 28748, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4576457738876343, "best_so_far": 0.09763296693563461}
+{"call": 28749, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4545840919017792, "best_so_far": 0.09763296693563461}
+{"call": 28750, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5367960333824158, "best_so_far": 0.09763296693563461}
+{"call": 28751, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.8137152791023254, "best_so_far": 0.09763296693563461}
+{"call": 28752, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.5384081602096558, "best_so_far": 0.09763296693563461}
+{"call": 28753, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21", "score": -0.5158210396766663, "best_so_far": 0.09763296693563461}
+{"call": 28754, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2n1", "score": -0.42573297023773193, "best_so_far": 0.09763296693563461}
+{"call": 28755, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.7567911744117737, "best_so_far": 0.09763296693563461}
+{"call": 28756, "smiles": "O=C(c1cccc2cc(Cl)ccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.4910425543785095, "best_so_far": 0.09763296693563461}
+{"call": 28757, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2cccc(Cl)c2)cn1", "score": -1.1141142845153809, "best_so_far": 0.09763296693563461}
+{"call": 28758, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CCC[C@@H]2c2cccc(F)c2)C1", "score": -1.2213757038116455, "best_so_far": 0.09763296693563461}
+{"call": 28759, "smiles": "Cc1csc(NC(=O)[C@@H]2CCC[C@@H]2c2cccc(F)c2)n1", "score": -0.9907040596008301, "best_so_far": 0.09763296693563461}
+{"call": 28760, "smiles": "Cn1ccc(NC(=O)[C@@H]2CCC[C@H]2c2cccc(F)c2)n1", "score": -1.0348286628723145, "best_so_far": 0.09763296693563461}
+{"call": 28761, "smiles": "COc1ccccc1CN1CCCC(C(O)=Nc2ccc(C)cc2Cl)C1", "score": -0.7641699314117432, "best_so_far": 0.09763296693563461}
+{"call": 28762, "smiles": "COc1ccccc1CN1CCCC(C(O)=Nc2cc(Cl)ccc2F)C1", "score": -0.7081583142280579, "best_so_far": 0.09763296693563461}
+{"call": 28763, "smiles": "COc1ccccc1CN1CCCC(C(O)=Nc2ccc(N)cc2C)C1", "score": -0.850593626499176, "best_so_far": 0.09763296693563461}
+{"call": 28764, "smiles": "COc1ccccc1CN1CCCC(C(O)=Nc2cc(C)ccc2C)C1", "score": -0.8897445201873779, "best_so_far": 0.09763296693563461}
+{"call": 28765, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.6496415734291077, "best_so_far": 0.09763296693563461}
+{"call": 28766, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(F)c2)CC1", "score": -0.8300062417984009, "best_so_far": 0.09763296693563461}
+{"call": 28767, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.7600646018981934, "best_so_far": 0.09763296693563461}
+{"call": 28768, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(O)c2)CC1", "score": -1.1999003887176514, "best_so_far": 0.09763296693563461}
+{"call": 28769, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9899910092353821, "best_so_far": 0.09763296693563461}
+{"call": 28770, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -1.039108395576477, "best_so_far": 0.09763296693563461}
+{"call": 28771, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.2124873399734497, "best_so_far": 0.09763296693563461}
+{"call": 28772, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.3012644052505493, "best_so_far": 0.09763296693563461}
+{"call": 28773, "smiles": "CN1CCC(CNCc2ccccc2S(N)(=O)=O)CC1", "score": -1.5067970752716064, "best_so_far": 0.09763296693563461}
+{"call": 28774, "smiles": "Cc1ccccc1C(=O)N[C@@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1", "score": -0.9556402564048767, "best_so_far": 0.09763296693563461}
+{"call": 28775, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0436038970947266, "best_so_far": 0.09763296693563461}
+{"call": 28776, "smiles": "Cc1nccnc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7453674077987671, "best_so_far": 0.09763296693563461}
+{"call": 28777, "smiles": "CCc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc1", "score": -1.0253714323043823, "best_so_far": 0.09763296693563461}
+{"call": 28778, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0831964015960693, "best_so_far": 0.09763296693563461}
+{"call": 28779, "smiles": "CC(C)(CNC(=O)c1ccc(O)cc1)c1cccc(Br)c1", "score": -1.3454631567001343, "best_so_far": 0.09763296693563461}
+{"call": 28780, "smiles": "Cc1ccc(NCc2ccc(-c3ccccc3)nc2)cc1C", "score": -1.2082382440567017, "best_so_far": 0.09763296693563461}
+{"call": 28781, "smiles": "CC(C)(C)C(=O)N1CCN(Cc2ccc3c(c2)OCCCO3)CC1", "score": -1.148236870765686, "best_so_far": 0.09763296693563461}
+{"call": 28782, "smiles": "c1ccc(CN2CCC(c3nc(-c4ccccc4)no3)CC2)cc1", "score": -1.2541090250015259, "best_so_far": 0.09763296693563461}
+{"call": 28783, "smiles": "C[C@@H](CC(=O)NC[C@@H]1CCC[NH+](C)C1)c1ccc(Br)cc1", "score": -1.2101491689682007, "best_so_far": 0.09763296693563461}
+{"call": 28784, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9095275402069092, "best_so_far": 0.09763296693563461}
+{"call": 28785, "smiles": "O=C(NCCC(F)(F)F)[C@@H]1CCO[C@@H]1c1ccccc1Cl", "score": -0.948489248752594, "best_so_far": 0.09763296693563461}
+{"call": 28786, "smiles": "CCCC(=O)N1CCCN(C(=O)COc2ccccc2)CC1", "score": -1.576189637184143, "best_so_far": 0.09763296693563461}
+{"call": 28787, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1431952714920044, "best_so_far": 0.09763296693563461}
+{"call": 28788, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.212497353553772, "best_so_far": 0.09763296693563461}
+{"call": 28789, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3468875885009766, "best_so_far": 0.09763296693563461}
+{"call": 28790, "smiles": "C[C@H]1C[C@H](CNC(=O)NC2CCOCC2)CCO1", "score": -1.6855117082595825, "best_so_far": 0.09763296693563461}
+{"call": 28791, "smiles": "O=C(Cc1ccccc1)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.3620741367340088, "best_so_far": 0.09763296693563461}
+{"call": 28792, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.151534080505371, "best_so_far": 0.09763296693563461}
+{"call": 28793, "smiles": "Cc1ncc(NC(=O)CCc2nc(-c3cccs3)no2)s1", "score": -1.160599708557129, "best_so_far": 0.09763296693563461}
+{"call": 28794, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.3720066547393799, "best_so_far": 0.09763296693563461}
+{"call": 28795, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2cccc(Br)c2)nc1", "score": -0.9041796922683716, "best_so_far": 0.09763296693563461}
+{"call": 28796, "smiles": "Cc1cccnc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8878155946731567, "best_so_far": 0.09763296693563461}
+{"call": 28797, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202231645584106, "best_so_far": 0.09763296693563461}
+{"call": 28798, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)N1CCC[C@@H]1c1ccccc1", "score": -1.0877916812896729, "best_so_far": 0.09763296693563461}
+{"call": 28799, "smiles": "O=C(c1cccc(F)c1)N1CCN(C(=O)[C@H]2CCOC2)CC1", "score": -1.160111427307129, "best_so_far": 0.09763296693563461}
+{"call": 28800, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1905232667922974, "best_so_far": 0.09763296693563461}
+{"call": 28801, "smiles": "O=C(Nc1ccc2sccc2c1)N1CC[C@H](c2ccccc2)C1", "score": -1.1099685430526733, "best_so_far": 0.09763296693563461}
+{"call": 28802, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9685813188552856, "best_so_far": 0.09763296693563461}
+{"call": 28803, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1O", "score": -1.02073073387146, "best_so_far": 0.09763296693563461}
+{"call": 28804, "smiles": "O=C(N[C@@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)cc1", "score": -1.032875418663025, "best_so_far": 0.09763296693563461}
+{"call": 28805, "smiles": "[NH3+][C@H]1CCC[C@H](CNC(=O)c2ccc3c(c2)CCCC3)C1", "score": -1.2669744491577148, "best_so_far": 0.09763296693563461}
+{"call": 28806, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0343866348266602, "best_so_far": 0.09763296693563461}
+{"call": 28807, "smiles": "C[C@@H]1CCCCN(C(=O)NC[C@@H](O)c2ccc(Br)cc2)C1", "score": -1.2132066488265991, "best_so_far": 0.09763296693563461}
+{"call": 28808, "smiles": "C[NH+]1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1", "score": -1.1662651300430298, "best_so_far": 0.09763296693563461}
+{"call": 28809, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)NCc2ccccc2)C1", "score": -1.6602764129638672, "best_so_far": 0.09763296693563461}
+{"call": 28810, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2188081741333008, "best_so_far": 0.09763296693563461}
+{"call": 28811, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1039104461669922, "best_so_far": 0.09763296693563461}
+{"call": 28812, "smiles": "Cc1ccc(N2CCC(NCc3cccc(C)c3)CC2)cc1", "score": -1.3108218908309937, "best_so_far": 0.09763296693563461}
+{"call": 28813, "smiles": "Cc1cccc(C[NH+]2CCN(C(=O)c3ccccc3N)CC2)c1", "score": -1.2505877017974854, "best_so_far": 0.09763296693563461}
+{"call": 28814, "smiles": "Fc1ccc(CNC2CCN(c3cccc(F)c3)CC2)cc1", "score": -1.1008939743041992, "best_so_far": 0.09763296693563461}
+{"call": 28815, "smiles": "Cc1cccc([C@@H]2OCC[C@@H]2NC(=O)c2ccc(C)s2)c1", "score": -1.190504789352417, "best_so_far": 0.09763296693563461}
+{"call": 28816, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@H]1C[C@H]1C1CCOCC1", "score": -0.9231739640235901, "best_so_far": 0.09763296693563461}
+{"call": 28817, "smiles": "COc1ccc(C[NH+]2CCN(C(=O)C(C)(C)C)CC2)cc1", "score": -1.372628092765808, "best_so_far": 0.09763296693563461}
+{"call": 28818, "smiles": "C[C@H]1C[C@H](c2ccc(Cl)cc2)N(C(=O)c2ccc3c(c2)OCO3)C1", "score": -0.8293946981430054, "best_so_far": 0.09763296693563461}
+{"call": 28819, "smiles": "O=C(c1ccc2c(c1)OCO2)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1", "score": -0.8642981052398682, "best_so_far": 0.09763296693563461}
+{"call": 28820, "smiles": "O=C(NCc1ccccc1Br)N1CCOC2(CCCC2)C1", "score": -1.4534200429916382, "best_so_far": 0.09763296693563461}
+{"call": 28821, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCCC[C@H]1c1ccccc1", "score": -0.9524716138839722, "best_so_far": 0.09763296693563461}
+{"call": 28822, "smiles": "O=C(Nc1ccccc1-c1nn[n-]n1)c1ccc2nonc2c1", "score": -0.7912360429763794, "best_so_far": 0.09763296693563461}
+{"call": 28823, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.090696930885315, "best_so_far": 0.09763296693563461}
+{"call": 28824, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9639926552772522, "best_so_far": 0.09763296693563461}
+{"call": 28825, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCO[C@@H]1c1ccc(F)cc1", "score": -1.1699095964431763, "best_so_far": 0.09763296693563461}
+{"call": 28826, "smiles": "Cc1ccccc1[C@H]1C[C@@H](NC(=O)c2ccc(F)cc2)CCO1", "score": -1.1309572458267212, "best_so_far": 0.09763296693563461}
+{"call": 28827, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.2459404468536377, "best_so_far": 0.09763296693563461}
+{"call": 28828, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(F)cc3)nn2)cc1", "score": -1.1702874898910522, "best_so_far": 0.09763296693563461}
+{"call": 28829, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.065453052520752, "best_so_far": 0.09763296693563461}
+{"call": 28830, "smiles": "O=C(NC[C@H](O)Cc1cccc(F)c1)c1ccc(I)cc1", "score": -1.2429171800613403, "best_so_far": 0.09763296693563461}
+{"call": 28831, "smiles": "O=C(CCC[NH+]1CCCCC1)Nc1ccc(-c2nn[n-]n2)cc1", "score": -1.1917686462402344, "best_so_far": 0.09763296693563461}
+{"call": 28832, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1479076147079468, "best_so_far": 0.09763296693563461}
+{"call": 28833, "smiles": "Clc1cccc(CNc2ccc(-c3ccc(Br)cc3)cn2)c1", "score": -0.9590463042259216, "best_so_far": 0.09763296693563461}
+{"call": 28834, "smiles": "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.218882441520691, "best_so_far": 0.09763296693563461}
+{"call": 28835, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382912397384644, "best_so_far": 0.09763296693563461}
+{"call": 28836, "smiles": "O=C(Nc1ccccc1-c1ccccc1)c1ccc(O)cc1O", "score": -1.167101502418518, "best_so_far": 0.09763296693563461}
+{"call": 28837, "smiles": "O=C(Nc1ccccc1-c1ncco1)c1ccc2[nH]ccc2c1", "score": -1.0877816677093506, "best_so_far": 0.09763296693563461}
+{"call": 28838, "smiles": "Cc1ccc(NC(=O)c2ccccc2-c2ccccc2)c(Cl)c1", "score": -0.9874961972236633, "best_so_far": 0.09763296693563461}
+{"call": 28839, "smiles": "O=C(Nc1ccccc1-c1nccs1)c1n[nH]c2ccccc12", "score": -0.8462722301483154, "best_so_far": 0.09763296693563461}
+{"call": 28840, "smiles": "[NH3+][C@H]1C[C@H](c2ccc(F)cc2)N(C(=O)c2ccc3c(c2)OCO3)C1", "score": -0.7804123163223267, "best_so_far": 0.09763296693563461}
+{"call": 28841, "smiles": "C[NH+]1C[C@H](NC(=O)c2cccs2)[C@@H](c2ccc(F)cc2)C1", "score": -1.084445834159851, "best_so_far": 0.09763296693563461}
+{"call": 28842, "smiles": "O=C(c1ccc2c(c1)OCO2)N1C[C@@H](O)C[C@H]1c1ccc(O)cc1", "score": -0.9786390066146851, "best_so_far": 0.09763296693563461}
+{"call": 28843, "smiles": "C[C@@H]1C[C@@H](c2ccc(Cl)cc2)N(C(=O)c2ccc3c(c2)OCO3)C1", "score": -0.7280460596084595, "best_so_far": 0.09763296693563461}
+{"call": 28844, "smiles": "O=C(c1ccc2c(c1)OCO2)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1", "score": -0.8921383619308472, "best_so_far": 0.09763296693563461}
+{"call": 28845, "smiles": "O=C(c1ccc2c(c1)OCO2)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1", "score": -0.9932080507278442, "best_so_far": 0.09763296693563461}
+{"call": 28846, "smiles": "O=C(c1ccc2c(c1)OCO2)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1", "score": -0.9951195120811462, "best_so_far": 0.09763296693563461}
+{"call": 28847, "smiles": "O=C(c1ccc2c(c1)OCO2)N1C[C@@H](O)C[C@H]1c1ccc(Cl)cc1", "score": -0.9357995986938477, "best_so_far": 0.09763296693563461}
+{"call": 28848, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.812345564365387, "best_so_far": 0.09763296693563461}
+{"call": 28849, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@H]1C[C@H]1C1CCOCC1", "score": -0.9804623126983643, "best_so_far": 0.09763296693563461}
+{"call": 28850, "smiles": "O=C(Nc1ccc(-n2cccn2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -1.095983624458313, "best_so_far": 0.09763296693563461}
+{"call": 28851, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8038203716278076, "best_so_far": 0.09763296693563461}
+{"call": 28852, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0141547918319702, "best_so_far": 0.09763296693563461}
+{"call": 28853, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccccc1", "score": -0.9574893712997437, "best_so_far": 0.09763296693563461}
+{"call": 28854, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCCC[C@H]1c1ccccc1", "score": -0.9184777140617371, "best_so_far": 0.09763296693563461}
+{"call": 28855, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9538954496383667, "best_so_far": 0.09763296693563461}
+{"call": 28856, "smiles": "Oc1ccc(-c2ccc(NCc3ccc(Cl)cc3)nc2)cc1", "score": -1.149941325187683, "best_so_far": 0.09763296693563461}
+{"call": 28857, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.0958621501922607, "best_so_far": 0.09763296693563461}
+{"call": 28858, "smiles": "Oc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.2669612169265747, "best_so_far": 0.09763296693563461}
+{"call": 28859, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)nc2)cc1", "score": -1.0504405498504639, "best_so_far": 0.09763296693563461}
+{"call": 28860, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9663746953010559, "best_so_far": 0.09763296693563461}
+{"call": 28861, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccc(F)cc1", "score": -1.0992302894592285, "best_so_far": 0.09763296693563461}
+{"call": 28862, "smiles": "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -0.9992837905883789, "best_so_far": 0.09763296693563461}
+{"call": 28863, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccc(Br)cc3)on2)s1", "score": -1.0914653539657593, "best_so_far": 0.09763296693563461}
+{"call": 28864, "smiles": "C[C@@H]1CCCn2nc(C(=O)NCc3ccc(Cl)cc3)nc21", "score": -0.7056231498718262, "best_so_far": 0.09763296693563461}
+{"call": 28865, "smiles": "O=C(N[C@H]1CC12CCCC2)c1ccn(-c2ccccc2)n1", "score": -1.5253472328186035, "best_so_far": 0.09763296693563461}
+{"call": 28866, "smiles": "O=C(NCc1ccc(Br)cc1)[C@@H]1CC[C@@H]1C1CCOCC1", "score": -1.2369626760482788, "best_so_far": 0.09763296693563461}
+{"call": 28867, "smiles": "O=C(N[C@@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)nc1", "score": -0.9182213544845581, "best_so_far": 0.09763296693563461}
+{"call": 28868, "smiles": "O=C(NCc1ccc(F)cc1)[C@H]1CC[C@H]1C1CCOCC1", "score": -1.312547206878662, "best_so_far": 0.09763296693563461}
+{"call": 28869, "smiles": "Cc1ccc(CNC(=O)[C@@H]2CC(C)(C)C[NH+]2C)cc1", "score": -1.4719257354736328, "best_so_far": 0.09763296693563461}
+{"call": 28870, "smiles": "Cc1ccc(CNC(=O)[C@H]2CC[C@H]2C2CCOCC2)cc1", "score": -1.4289337396621704, "best_so_far": 0.09763296693563461}
+{"call": 28871, "smiles": "C[NH+]1CC(C)(C)C[C@@H]1C(=O)NCc1ccc(O)cc1", "score": -1.5168604850769043, "best_so_far": 0.09763296693563461}
+{"call": 28872, "smiles": "O=C(c1ccc2c(c1)OCO2)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1", "score": -0.889136016368866, "best_so_far": 0.09763296693563461}
+{"call": 28873, "smiles": "C[C@@H]1C[C@H](c2ccc(F)cc2)N(C(=O)c2ccc3c(c2)OCO3)C1", "score": -0.8934913873672485, "best_so_far": 0.09763296693563461}
+{"call": 28874, "smiles": "[NH3+][C@H]1C[C@H](c2ccc(F)cc2)N(C(=O)c2ccc3c(c2)OCO3)C1", "score": -0.7505937218666077, "best_so_far": 0.09763296693563461}
+{"call": 28875, "smiles": "[NH3+][C@H]1C[C@H](c2ccc(F)cc2)N(C(=O)c2ccc3c(c2)OCO3)C1", "score": -0.7480441331863403, "best_so_far": 0.09763296693563461}
+{"call": 28876, "smiles": "C[C@@H]1C[C@H](c2ccc(F)cc2)N(C(=O)c2ccc3c(c2)CCO3)C1", "score": -0.7500705122947693, "best_so_far": 0.09763296693563461}
+{"call": 28877, "smiles": "[NH3+][C@H]1C[C@H](c2ccc(F)cc2)N(C(=O)c2ccc3c(c2)OCO3)C1", "score": -0.7679448127746582, "best_so_far": 0.09763296693563461}
+{"call": 28878, "smiles": "C[C@@H]1C[C@H](c2ccc(F)cc2)N(C(=O)c2ccc3c(c2)OCO3)C1", "score": -0.7943822145462036, "best_so_far": 0.09763296693563461}
+{"call": 28879, "smiles": "[NH3+][C@H]1C[C@@H](c2ccc(F)cc2)N(C(=O)c2ccc3c(c2)OCO3)C1", "score": -0.7849334478378296, "best_so_far": 0.09763296693563461}
+{"call": 28880, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7975442409515381, "best_so_far": 0.09763296693563461}
+{"call": 28881, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.7958202362060547, "best_so_far": 0.09763296693563461}
+{"call": 28882, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8067668676376343, "best_so_far": 0.09763296693563461}
+{"call": 28883, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.863603949546814, "best_so_far": 0.09763296693563461}
+{"call": 28884, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@H]1C[C@@H]1C1CCOCC1", "score": -0.9118558764457703, "best_so_far": 0.09763296693563461}
+{"call": 28885, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7960950136184692, "best_so_far": 0.09763296693563461}
+{"call": 28886, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8399131894111633, "best_so_far": 0.09763296693563461}
+{"call": 28887, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@@H]1C[C@@H]1C1CCOCC1", "score": -0.9090948700904846, "best_so_far": 0.09763296693563461}
+{"call": 28888, "smiles": "O=C(Nc1ccccc1-c1nccs1)c1ccc2ncsc2c1", "score": -0.8127875328063965, "best_so_far": 0.09763296693563461}
+{"call": 28889, "smiles": "O=C(Nc1ccccc1-c1nccs1)c1cn2ccccc2[nH+]1", "score": -1.0234758853912354, "best_so_far": 0.09763296693563461}
+{"call": 28890, "smiles": "O=C(Nc1ccccc1-c1nccs1)c1cc2ccccc2s1", "score": -0.8771544694900513, "best_so_far": 0.09763296693563461}
+{"call": 28891, "smiles": "O=C(Nc1ccccc1-c1nccs1)c1cnc2ncsc2c1", "score": -0.7079467177391052, "best_so_far": 0.09763296693563461}
+{"call": 28892, "smiles": "O=C(c1ccc2c(c1)OCO2)N1C[C@@H](O)C[C@@H]1c1ccc(Cl)cc1", "score": -0.8352028131484985, "best_so_far": 0.09763296693563461}
+{"call": 28893, "smiles": "O=C(c1ccc2c(c1)OCO2)N1C[C@@H](O)C[C@H]1c1ccc(Br)cc1", "score": -0.8125941157341003, "best_so_far": 0.09763296693563461}
+{"call": 28894, "smiles": "O=C(c1ccc2c(c1)OCO2)N1C[C@H](O)C[C@@H]1c1ccc(Cl)cc1", "score": -0.8366925716400146, "best_so_far": 0.09763296693563461}
+{"call": 28895, "smiles": "O=C(c1ccc2c(c1)OCO2)N1C[C@H](O)C[C@H]1c1ccc(F)cc1", "score": -0.8940709233283997, "best_so_far": 0.09763296693563461}
+{"call": 28896, "smiles": "O=C(N[C@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)cc1", "score": -1.0345635414123535, "best_so_far": 0.09763296693563461}
+{"call": 28897, "smiles": "O=C(N[C@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)cc1", "score": -1.0310817956924438, "best_so_far": 0.09763296693563461}
+{"call": 28898, "smiles": "O=C(N[C@@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)nc1", "score": -0.9243350028991699, "best_so_far": 0.09763296693563461}
+{"call": 28899, "smiles": "O=C(N[C@@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)nc1", "score": -0.9251264929771423, "best_so_far": 0.09763296693563461}
+{"call": 28900, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8295705318450928, "best_so_far": 0.09763296693563461}
+{"call": 28901, "smiles": "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(Cl)cc1", "score": -1.426214575767517, "best_so_far": 0.09763296693563461}
+{"call": 28902, "smiles": "Cn1ccc(C(=O)Nc2csc(-c3ccc(F)cc3)n2)n1", "score": -0.9232223033905029, "best_so_far": 0.09763296693563461}
+{"call": 28903, "smiles": "O=C(c1ccc(F)cc1)N1CCCC(Cc2ccccc2)CC1", "score": -1.2954778671264648, "best_so_far": 0.09763296693563461}
+{"call": 28904, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)nc1", "score": -0.9350332021713257, "best_so_far": 0.09763296693563461}
+{"call": 28905, "smiles": "COc1ccc(-c2noc(C)n2)cc1CN1CCC(C)CC1", "score": -1.0161094665527344, "best_so_far": 0.09763296693563461}
+{"call": 28906, "smiles": "O=C(Nc1ccc(F)cc1I)c1ccc(-c2ccccc2)cc1", "score": -1.0078963041305542, "best_so_far": 0.09763296693563461}
+{"call": 28907, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cn3)CC2)cc1", "score": -1.0646717548370361, "best_so_far": 0.09763296693563461}
+{"call": 28908, "smiles": "Nc1ccc(CNC(=O)Cc2cc3ccccc3o2)cc1", "score": -1.4591201543807983, "best_so_far": 0.09763296693563461}
+{"call": 28909, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2908365726470947, "best_so_far": 0.09763296693563461}
+{"call": 28910, "smiles": "O=C(C[NH+]1CCCC[C@H]1c1ccccc1)Nc1ccccc1Cl", "score": -1.1609488725662231, "best_so_far": 0.09763296693563461}
+{"call": 28911, "smiles": "C[C@H]1CN(C(=O)c2ccccc2O)CC[NH+]1Cc1ccccc1", "score": -1.1852754354476929, "best_so_far": 0.09763296693563461}
+{"call": 28912, "smiles": "Cc1ccc(OCC(=O)Nc2ccc3c(c2)CCC3)cc1", "score": -1.4295737743377686, "best_so_far": 0.09763296693563461}
+{"call": 28913, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(-c2ccccc2)nc1", "score": -0.9716414213180542, "best_so_far": 0.09763296693563461}
+{"call": 28914, "smiles": "Cc1ccc(C(=O)NC2CC(c3cccc(F)c3)C2)cc1", "score": -1.1831234693527222, "best_so_far": 0.09763296693563461}
+{"call": 28915, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)no1", "score": -1.0196709632873535, "best_so_far": 0.09763296693563461}
+{"call": 28916, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.9470422267913818, "best_so_far": 0.09763296693563461}
+{"call": 28917, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8997781872749329, "best_so_far": 0.09763296693563461}
+{"call": 28918, "smiles": "O=C(N[C@@H]1CCO[C@@H]1c1ccc(F)c(F)c1)[C@H]1CCOC1", "score": -1.2050228118896484, "best_so_far": 0.09763296693563461}
+{"call": 28919, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Br)cc2)no1", "score": -1.2458268404006958, "best_so_far": 0.09763296693563461}
+{"call": 28920, "smiles": "Cc1csc(NC(=O)N2CC[C@H](c3ccc(Br)cc3)C2)n1", "score": -0.8370620608329773, "best_so_far": 0.09763296693563461}
+{"call": 28921, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1317085027694702, "best_so_far": 0.09763296693563461}
+{"call": 28922, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(F)c2)CC1", "score": -0.8250442743301392, "best_so_far": 0.09763296693563461}
+{"call": 28923, "smiles": "CN1CCC[C@@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.175856113433838, "best_so_far": 0.09763296693563461}
+{"call": 28924, "smiles": "O=C(NC[C@H](O)Cc1cccc(F)c1)c1ccc(Cl)cc1", "score": -1.302983283996582, "best_so_far": 0.09763296693563461}
+{"call": 28925, "smiles": "CCC[NH+]1CCN(C(=O)N[C@@H]2CCC[C@@H](CC)C2)CC1", "score": -1.5155730247497559, "best_so_far": 0.09763296693563461}
+{"call": 28926, "smiles": "C[C@H](O)CNC(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -1.0953326225280762, "best_so_far": 0.09763296693563461}
+{"call": 28927, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1135308742523193, "best_so_far": 0.09763296693563461}
+{"call": 28928, "smiles": "Oc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.226731777191162, "best_so_far": 0.09763296693563461}
+{"call": 28929, "smiles": "O=C(Nc1ccc(CC(F)(F)F)cc1)c1ccc(Br)cc1", "score": -1.057733416557312, "best_so_far": 0.09763296693563461}
+{"call": 28930, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n[nH]1", "score": -1.113829493522644, "best_so_far": 0.09763296693563461}
+{"call": 28931, "smiles": "CC(C)(C)[C@@H](O)CNC(=O)COc1ccc(Br)cc1", "score": -1.5047621726989746, "best_so_far": 0.09763296693563461}
+{"call": 28932, "smiles": "O=C(Nc1ccn(-c2cccc(Cl)c2)n1)c1ccc(Br)o1", "score": -0.9631426930427551, "best_so_far": 0.09763296693563461}
+{"call": 28933, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(F)c1", "score": -1.1019206047058105, "best_so_far": 0.09763296693563461}
+{"call": 28934, "smiles": "Cc1cccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.341254711151123, "best_so_far": 0.09763296693563461}
+{"call": 28935, "smiles": "Cn1cccc1C(=O)NCCOc1ccccc1", "score": -1.6868904829025269, "best_so_far": 0.09763296693563461}
+{"call": 28936, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCC[NH+]3C)cc2)CC1", "score": -1.1243047714233398, "best_so_far": 0.09763296693563461}
+{"call": 28937, "smiles": "O=C(NC1CC(F)(F)C1)C1CCN(c2ccccc2)CC1", "score": -1.1840733289718628, "best_so_far": 0.09763296693563461}
+{"call": 28938, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1O", "score": -1.0879366397857666, "best_so_far": 0.09763296693563461}
+{"call": 28939, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.3332797288894653, "best_so_far": 0.09763296693563461}
+{"call": 28940, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "score": -1.0796233415603638, "best_so_far": 0.09763296693563461}
+{"call": 28941, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.3010632991790771, "best_so_far": 0.09763296693563461}
+{"call": 28942, "smiles": "Cc1cc(Cl)ccc1[C@@H]1C[C@H](NC(=O)N2CCOCC2)CCO1", "score": -1.0508567094802856, "best_so_far": 0.09763296693563461}
+{"call": 28943, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "score": -0.862745463848114, "best_so_far": 0.09763296693563461}
+{"call": 28944, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)on1", "score": -1.2652426958084106, "best_so_far": 0.09763296693563461}
+{"call": 28945, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9531664252281189, "best_so_far": 0.09763296693563461}
+{"call": 28946, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -1.0526233911514282, "best_so_far": 0.09763296693563461}
+{"call": 28947, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.9048163890838623, "best_so_far": 0.09763296693563461}
+{"call": 28948, "smiles": "Cc1ccc(C(=O)N[C@@H]2CC[NH+](C3CC[NH+](C)CC3)C2)s1", "score": -1.0745463371276855, "best_so_far": 0.09763296693563461}
+{"call": 28949, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3cc(Br)co3)CC2)s1", "score": -1.0332733392715454, "best_so_far": 0.09763296693563461}
+{"call": 28950, "smiles": "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "score": -0.8209159970283508, "best_so_far": 0.09763296693563461}
+{"call": 28951, "smiles": "CCc1cc(C(=O)N2CCC(c3ccc(F)cc3F)CC2)n[nH]1", "score": -0.7208452224731445, "best_so_far": 0.09763296693563461}
+{"call": 28952, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.062281608581543, "best_so_far": 0.09763296693563461}
+{"call": 28953, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cn2)CC1", "score": -0.8655365705490112, "best_so_far": 0.09763296693563461}
+{"call": 28954, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.949661374092102, "best_so_far": 0.09763296693563461}
+{"call": 28955, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1cccc(-c2ccccc2)c1", "score": -0.9702290296554565, "best_so_far": 0.09763296693563461}
+{"call": 28956, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1nc2ccccc2[nH]1", "score": -1.0799860954284668, "best_so_far": 0.09763296693563461}
+{"call": 28957, "smiles": "CC1(c2ccc(F)cc2)CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -0.9974886775016785, "best_so_far": 0.09763296693563461}
+{"call": 28958, "smiles": "O=C(NCc1ccc(O)cc1)N1Cc2ccc(F)cc2C1", "score": -1.1636475324630737, "best_so_far": 0.09763296693563461}
+{"call": 28959, "smiles": "O=C(Cc1c[nH]c2ccccc12)NCc1ccc(F)cc1", "score": -1.2981945276260376, "best_so_far": 0.09763296693563461}
+{"call": 28960, "smiles": "Oc1cnc(SCc2ccc(F)cc2)c(-c2ccccc2)n1", "score": -0.9925889372825623, "best_so_far": 0.09763296693563461}
+{"call": 28961, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1", "score": -1.3232070207595825, "best_so_far": 0.09763296693563461}
+{"call": 28962, "smiles": "O=C(c1ccc(Br)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0490078926086426, "best_so_far": 0.09763296693563461}
+{"call": 28963, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(Cl)c1", "score": -0.8860844373703003, "best_so_far": 0.09763296693563461}
+{"call": 28964, "smiles": "O=C([O-])[C@@H]1CCCN(C(=O)c2cc(-c3ccccc3)on2)C1", "score": -1.3231281042099, "best_so_far": 0.09763296693563461}
+{"call": 28965, "smiles": "Cc1cc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)no1", "score": -1.3112715482711792, "best_so_far": 0.09763296693563461}
+{"call": 28966, "smiles": "O=C(O)C1CCN(C(=O)c2ccn(-c3ccccc3)n2)CC1", "score": -1.1770542860031128, "best_so_far": 0.09763296693563461}
+{"call": 28967, "smiles": "COC1CCN(C(=O)c2cc(-c3ccc(F)cc3Cl)on2)CC1", "score": -0.68751460313797, "best_so_far": 0.09763296693563461}
+{"call": 28968, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3ccn(C)n3)cs2)cc1", "score": -0.9721775054931641, "best_so_far": 0.09763296693563461}
+{"call": 28969, "smiles": "O=C(Nc1cccc2ncsc12)c1cc(-c2ccccc2)on1", "score": -0.9646565318107605, "best_so_far": 0.09763296693563461}
+{"call": 28970, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Br)cc3)[nH]n2)no1", "score": -0.9738199710845947, "best_so_far": 0.09763296693563461}
+{"call": 28971, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "score": -0.816379189491272, "best_so_far": 0.09763296693563461}
+{"call": 28972, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "score": -1.0823371410369873, "best_so_far": 0.09763296693563461}
+{"call": 28973, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)no1", "score": -0.94261234998703, "best_so_far": 0.09763296693563461}
+{"call": 28974, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.189613938331604, "best_so_far": 0.09763296693563461}
+{"call": 28975, "smiles": "C[NH+]1CCC(NC(=O)N2CC(c3ccc(F)cc3)C2)CC1", "score": -1.1300889253616333, "best_so_far": 0.09763296693563461}
+{"call": 28976, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nc1", "score": -0.8740002512931824, "best_so_far": 0.09763296693563461}
+{"call": 28977, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cn1", "score": -1.0555042028427124, "best_so_far": 0.09763296693563461}
+{"call": 28978, "smiles": "O=C(NC1CCN(c2ccc(Br)cn2)CC1)c1ccccc1F", "score": -0.7841011881828308, "best_so_far": 0.09763296693563461}
+{"call": 28979, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)nc1", "score": -1.0511075258255005, "best_so_far": 0.09763296693563461}
+{"call": 28980, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2Cl)cc1", "score": -0.9819529056549072, "best_so_far": 0.09763296693563461}
+{"call": 28981, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCO[C@H]2c2ccccc2)c(C)c1", "score": -1.1668726205825806, "best_so_far": 0.09763296693563461}
+{"call": 28982, "smiles": "C[NH+]1CCCN(C(=O)NC2CCC(c3ccccc3)CC2)CC1", "score": -1.2971667051315308, "best_so_far": 0.09763296693563461}
+{"call": 28983, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.1662946939468384, "best_so_far": 0.09763296693563461}
+{"call": 28984, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2cccc(Cl)c2)nc1", "score": -0.9947049021720886, "best_so_far": 0.09763296693563461}
+{"call": 28985, "smiles": "O=C(Nc1cccc(O)c1)c1ccc(N2CCCC2=O)cc1", "score": -1.4156574010849, "best_so_far": 0.09763296693563461}
+{"call": 28986, "smiles": "Cc1cccc([C@@H]2OCC[C@@H]2NC(=O)c2cc(C)[nH]n2)c1", "score": -1.1797431707382202, "best_so_far": 0.09763296693563461}
+{"call": 28987, "smiles": "[NH3+]c1ccccc1NC(=O)C1CCN(c2cccc(F)c2)CC1", "score": -1.0309395790100098, "best_so_far": 0.09763296693563461}
+{"call": 28988, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cc1", "score": -1.1047614812850952, "best_so_far": 0.09763296693563461}
+{"call": 28989, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)[C@@H]1CCC[C@@H](O)C1", "score": -1.1793618202209473, "best_so_far": 0.09763296693563461}
+{"call": 28990, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9701747298240662, "best_so_far": 0.09763296693563461}
+{"call": 28991, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(N)cc3)ccc2[nH]1", "score": -1.0748920440673828, "best_so_far": 0.09763296693563461}
+{"call": 28992, "smiles": "Cc1cccnc1NC(=O)N1CCOC[C@@H]1c1ccc(O)cc1", "score": -1.1172133684158325, "best_so_far": 0.09763296693563461}
+{"call": 28993, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9111164808273315, "best_so_far": 0.09763296693563461}
+{"call": 28994, "smiles": "[NH3+][C@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9442259073257446, "best_so_far": 0.09763296693563461}
+{"call": 28995, "smiles": "O=C(NC1CCCCCC1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.1148847341537476, "best_so_far": 0.09763296693563461}
+{"call": 28996, "smiles": "CCc1cc(C(=O)N2CCC(c3ccc(F)cc3F)CC2)no1", "score": -0.7259825468063354, "best_so_far": 0.09763296693563461}
+{"call": 28997, "smiles": "CCc1cc(C(=O)N2CCC(c3ccc(F)cc3F)CC2)no1", "score": -0.8195345401763916, "best_so_far": 0.09763296693563461}
+{"call": 28998, "smiles": "CCc1cc(C(=O)N2CCC(c3ccc(Cl)cc3F)CC2)no1", "score": -0.6575424075126648, "best_so_far": 0.09763296693563461}
+{"call": 28999, "smiles": "CCc1cc(C(=O)N2CCC(c3ccc(Cl)cc3F)CC2)no1", "score": -0.6480919122695923, "best_so_far": 0.09763296693563461}
+{"call": 29000, "smiles": "Cc1ccc(N2CCC(NC(=O)c3cccnc3C)CC2)nc1", "score": -0.8746167421340942, "best_so_far": 0.09763296693563461}
+{"call": 29001, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2ccc(N)cn2)CC1", "score": -0.8354321718215942, "best_so_far": 0.09763296693563461}
+{"call": 29002, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)nc1", "score": -1.0359971523284912, "best_so_far": 0.09763296693563461}
+{"call": 29003, "smiles": "O=C(NC1CCN(c2ccc(F)cn2)CC1)c1ccccc1O", "score": -0.9903000593185425, "best_so_far": 0.09763296693563461}
+{"call": 29004, "smiles": "Cn1ccc(C(=O)Nc2noc(-c3ccc(F)cc3)n2)n1", "score": -1.0015980005264282, "best_so_far": 0.09763296693563461}
+{"call": 29005, "smiles": "Cc1cc(C(=O)N[C@H]2CC[C@@H](c3ccc(Cl)cc3)C2)no1", "score": -1.0524433851242065, "best_so_far": 0.09763296693563461}
+{"call": 29006, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "score": -1.0905708074569702, "best_so_far": 0.09763296693563461}
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+{"call": 29008, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cn1", "score": -0.8581633567810059, "best_so_far": 0.09763296693563461}
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+{"call": 29139, "smiles": "CC(C)(C)c1ccc(C[NH+]2CCN(C(=O)C3CCC3)CC2)cc1", "score": -1.1162718534469604, "best_so_far": 0.09763296693563461}
+{"call": 29140, "smiles": "CC(C)(C)c1ccc(C[NH+]2CCNCC2)cc1", "score": -1.6426810026168823, "best_so_far": 0.09763296693563461}
+{"call": 29141, "smiles": "CC(C)(C)c1ccc(C[NH+]2CCNCC2)cc1", "score": -1.6435778141021729, "best_so_far": 0.09763296693563461}
+{"call": 29142, "smiles": "CC(C)(C)c1ccc(C[NH+]2CCN(C(=O)C3CCC3)CC2)cc1", "score": -1.101969838142395, "best_so_far": 0.09763296693563461}
+{"call": 29143, "smiles": "CC(C)CC[NH+]1CC(CNC=O)C1", "score": -1.8963850736618042, "best_so_far": 0.09763296693563461}
+{"call": 29144, "smiles": "CC(C)CC[NH+]1CC(CNC=O)C1", "score": -1.8529634475708008, "best_so_far": 0.09763296693563461}
+{"call": 29145, "smiles": "CC(C)CC[NH+]1CC(CNC=O)C1", "score": -1.8515883684158325, "best_so_far": 0.09763296693563461}
+{"call": 29146, "smiles": "CC(C)CC[NH+]1CC(CNC=O)C1", "score": -1.8548171520233154, "best_so_far": 0.09763296693563461}
+{"call": 29147, "smiles": "CC(C)(C)c1ccc(C[NH+]2CCNCC2)cc1", "score": -1.645203709602356, "best_so_far": 0.09763296693563461}
+{"call": 29148, "smiles": "CC(C)(C)c1ccc(C[NH+]2CCNCC2)cc1", "score": -1.6465766429901123, "best_so_far": 0.09763296693563461}
+{"call": 29149, "smiles": "CC(C)(C)c1ccc(C[NH+]2CCNCC2)cc1", "score": -1.646743655204773, "best_so_far": 0.09763296693563461}
+{"call": 29150, "smiles": "CC(C)(C)c1ccc(C[NH+]2CCNCC2)cc1", "score": -1.6460957527160645, "best_so_far": 0.09763296693563461}
+{"call": 29151, "smiles": "NS(=O)(=O)c1ccccc1", "score": -1.9313335418701172, "best_so_far": 0.09763296693563461}
+{"call": 29152, "smiles": "CCC(NS(=O)(=O)c1ccccc1)c1ccccc1", "score": -1.6275242567062378, "best_so_far": 0.09763296693563461}
+{"call": 29153, "smiles": "NS(=O)(=O)c1ccccc1", "score": -1.9205152988433838, "best_so_far": 0.09763296693563461}
+{"call": 29154, "smiles": "O=C1CN1c1ccc(S(=O)(=O)NCc2ccccc2)cc1", "score": -1.5103085041046143, "best_so_far": 0.09763296693563461}
+{"call": 29155, "smiles": "CC(C)(C)c1ccc(C[NH+]2CCN(C(=O)C3=CC3)CC2)cc1", "score": -1.1719944477081299, "best_so_far": 0.09763296693563461}
+{"call": 29156, "smiles": "CC(C)(C)c1ccc(C[NH+]2CCN(C(=O)C3CCC3)CC2)cc1", "score": -1.1121342182159424, "best_so_far": 0.09763296693563461}
+{"call": 29157, "smiles": "CC(C)(C)c1ccc(C[NH+]2CCN(C(=O)C3CCC3)CC2)cc1", "score": -1.1083128452301025, "best_so_far": 0.09763296693563461}
+{"call": 29158, "smiles": "CC(C)(C)c1ccc(C[NH+]2CCN(C(=O)C3CCC3)CC2)cc1", "score": -1.1144388914108276, "best_so_far": 0.09763296693563461}
+{"call": 29159, "smiles": "CCC=CC(=O)N1CC[NH+](Cc2ccc(C(C)(C)C)cc2)CC1", "score": -1.3381233215332031, "best_so_far": 0.09763296693563461}
+{"call": 29160, "smiles": "CCCCCC(=O)N1CC[NH+](Cc2ccc(C(C)(C)C)cc2)CC1", "score": -1.4096304178237915, "best_so_far": 0.09763296693563461}
+{"call": 29161, "smiles": "CCCCCC(=O)N1CC[NH+](Cc2ccc(C(C)(C)C)cc2)CC1", "score": -1.271832823753357, "best_so_far": 0.09763296693563461}
+{"call": 29162, "smiles": "CC(C)(C)c1ccc(C[NH+]2CCN(C(=O)C3CCC3)CC2)cc1", "score": -1.234320044517517, "best_so_far": 0.09763296693563461}
+{"call": 29163, "smiles": "CNC(=O)c1ccc(-c2nc(C)no2)cc1", "score": -1.4907164573669434, "best_so_far": 0.09763296693563461}
+{"call": 29164, "smiles": "CNC(=O)c1ccc(-c2nc(C)no2)cc1", "score": -1.490739345550537, "best_so_far": 0.09763296693563461}
+{"call": 29165, "smiles": "CNC(=O)c1ccc(-c2nc(C)no2)cc1", "score": -1.4907183647155762, "best_so_far": 0.09763296693563461}
+{"call": 29166, "smiles": "CNC(=O)c1ccc(-c2nc(C)no2)cc1", "score": -1.489346981048584, "best_so_far": 0.09763296693563461}
+{"call": 29167, "smiles": "O=C1CN1c1ccc(S(=O)(=O)NCc2ccccc2)cc1", "score": -1.5216758251190186, "best_so_far": 0.09763296693563461}
+{"call": 29168, "smiles": "O=C1CN1c1ccc(S(=O)(=O)NCc2ccccc2)cc1", "score": -1.5233997106552124, "best_so_far": 0.09763296693563461}
+{"call": 29169, "smiles": "O=C1CN1c1ccc(S(=O)(=O)NCc2ccccc2)cc1", "score": -1.521762490272522, "best_so_far": 0.09763296693563461}
+{"call": 29170, "smiles": "O=C1CN1c1ccc(S(=O)(=O)NCc2ccccc2)cc1", "score": -1.5216740369796753, "best_so_far": 0.09763296693563461}
+{"call": 29171, "smiles": "CCCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.5244932174682617, "best_so_far": 0.09763296693563461}
+{"call": 29172, "smiles": "CCCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.5733786821365356, "best_so_far": 0.09763296693563461}
+{"call": 29173, "smiles": "CCCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.5245139598846436, "best_so_far": 0.09763296693563461}
+{"call": 29174, "smiles": "CCCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.5244958400726318, "best_so_far": 0.09763296693563461}
+{"call": 29175, "smiles": "O=CNCc1ccc(-c2ccccc2)cc1", "score": -1.7517573833465576, "best_so_far": 0.09763296693563461}
+{"call": 29176, "smiles": "O=C(NCc1ccc(-c2ccccc2)cc1)C1=CC=C1", "score": -1.5848467350006104, "best_so_far": 0.09763296693563461}
+{"call": 29177, "smiles": "O=C(NCc1ccc(-c2ccccc2)cc1)C1=CC=C1", "score": -1.5848901271820068, "best_so_far": 0.09763296693563461}
+{"call": 29178, "smiles": "O=C(NCc1ccc(-c2ccccc2)cc1)C1=CC=C1", "score": -1.58488929271698, "best_so_far": 0.09763296693563461}
+{"call": 29179, "smiles": "O=C(NCC1=CC=C1)c1ccc(-c2ccccc2)cc1", "score": -1.58342444896698, "best_so_far": 0.09763296693563461}
+{"call": 29180, "smiles": "CNC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.6962597370147705, "best_so_far": 0.09763296693563461}
+{"call": 29181, "smiles": "O=C(NCC1=CC=C1)c1ccc(-c2ccccc2)cc1", "score": -1.582729697227478, "best_so_far": 0.09763296693563461}
+{"call": 29182, "smiles": "O=C(NCC1=CC=C1)c1ccc(-c2ccccc2)cc1", "score": -1.5827054977416992, "best_so_far": 0.09763296693563461}
+{"call": 29183, "smiles": "O=C(NCc1ccc(-c2ccccc2)cc1)C1=CC=C1", "score": -1.5847960710525513, "best_so_far": 0.09763296693563461}
+{"call": 29184, "smiles": "O=CNCc1ccc(-c2ccccc2)cc1", "score": -1.7974780797958374, "best_so_far": 0.09763296693563461}
+{"call": 29185, "smiles": "O=C(NCc1ccc(-c2ccccc2)cc1)C1=CC=C1", "score": -1.584967851638794, "best_so_far": 0.09763296693563461}
+{"call": 29186, "smiles": "O=C(NCc1ccc(-c2ccccc2)cc1)C1=CC=C1", "score": -1.5849038362503052, "best_so_far": 0.09763296693563461}
+{"call": 29187, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(N)cc3)cc2)cc1", "score": -1.325465202331543, "best_so_far": 0.09763296693563461}
+{"call": 29188, "smiles": "O=C(c1ccccc1Oc1ccccc1)n1c(=O)[nH]c2ccccc21", "score": -0.999567985534668, "best_so_far": 0.09763296693563461}
+{"call": 29189, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.9653746485710144, "best_so_far": 0.09763296693563461}
+{"call": 29190, "smiles": "C[C@@H](CC(=O)NCc1ccc(Cl)cn1)c1ccc(Br)cc1", "score": -0.9642246961593628, "best_so_far": 0.09763296693563461}
+{"call": 29191, "smiles": "Cc1cc(NC(=O)c2cccs2)n(-c2ccc(Br)cc2)n1", "score": -1.026524305343628, "best_so_far": 0.09763296693563461}
+{"call": 29192, "smiles": "C[C@@H](Cc1ccc(Br)cc1)C(=O)NCC[C@H]1CCCCO1", "score": -1.4564917087554932, "best_so_far": 0.09763296693563461}
+{"call": 29193, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cn1", "score": -1.0792080163955688, "best_so_far": 0.09763296693563461}
+{"call": 29194, "smiles": "O=C(Cc1nc2ccccc2s1)NCc1ccc(F)cc1", "score": -1.0907343626022339, "best_so_far": 0.09763296693563461}
+{"call": 29195, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.34847092628479, "best_so_far": 0.09763296693563461}
+{"call": 29196, "smiles": "CCc1nc(C(=O)NCc2cccc(F)c2)cs1", "score": -1.2492395639419556, "best_so_far": 0.09763296693563461}
+{"call": 29197, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cn3)CC2)cc1", "score": -0.9343911409378052, "best_so_far": 0.09763296693563461}
+{"call": 29198, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(C)c1", "score": -1.1216752529144287, "best_so_far": 0.09763296693563461}
+{"call": 29199, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1cccc(Cl)c1", "score": -1.2992193698883057, "best_so_far": 0.09763296693563461}
+{"call": 29200, "smiles": "C[C@H]1CN(C(=O)c2ccccc2F)CC[NH+]1Cc1ccccc1", "score": -1.0884933471679688, "best_so_far": 0.09763296693563461}
+{"call": 29201, "smiles": "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "score": -1.101194143295288, "best_so_far": 0.09763296693563461}
+{"call": 29202, "smiles": "O=C(Nc1cccc(F)c1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.0712435245513916, "best_so_far": 0.09763296693563461}
+{"call": 29203, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2102473974227905, "best_so_far": 0.09763296693563461}
+{"call": 29204, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.510239839553833, "best_so_far": 0.09763296693563461}
+{"call": 29205, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.0183701515197754, "best_so_far": 0.09763296693563461}
+{"call": 29206, "smiles": "Cc1ccc(C(=O)N2CCC(C(O)=NCc3ccccc3)CC2)cc1", "score": -1.1490741968154907, "best_so_far": 0.09763296693563461}
+{"call": 29207, "smiles": "C[C@@H]1COCCN(C(=O)NC2CCC(c3ccccc3)CC2)C1", "score": -1.392397165298462, "best_so_far": 0.09763296693563461}
+{"call": 29208, "smiles": "O=C(NC[C@H](O)Cc1cccc(O)c1)c1ccc(Br)cc1", "score": -1.4059079885482788, "best_so_far": 0.09763296693563461}
+{"call": 29209, "smiles": "C[C@H]1CN(Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.2595971822738647, "best_so_far": 0.09763296693563461}
+{"call": 29210, "smiles": "CCOc1ccc(C(=O)Nc2cnn(C)c2)cc1", "score": -1.6194452047348022, "best_so_far": 0.09763296693563461}
+{"call": 29211, "smiles": "O=C(Nc1cnc2ccccn12)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9575079679489136, "best_so_far": 0.09763296693563461}
+{"call": 29212, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Br)c2)C1", "score": -0.9901645183563232, "best_so_far": 0.09763296693563461}
+{"call": 29213, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@H](C)O1", "score": -1.5040206909179688, "best_so_far": 0.09763296693563461}
+{"call": 29214, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2531683444976807, "best_so_far": 0.09763296693563461}
+{"call": 29215, "smiles": "O=C(Nc1cccc(-c2ccccc2)c1)N1CCN=C(O)C1", "score": -1.3650559186935425, "best_so_far": 0.09763296693563461}
+{"call": 29216, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1ccccc1F", "score": -1.0405747890472412, "best_so_far": 0.09763296693563461}
+{"call": 29217, "smiles": "Fc1ccc(C[NH+]2CCC[C@H]2Cc2ccc(F)cc2F)cc1", "score": -1.0243077278137207, "best_so_far": 0.09763296693563461}
+{"call": 29218, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.175512433052063, "best_so_far": 0.09763296693563461}
+{"call": 29219, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)s2)CC1", "score": -1.0808173418045044, "best_so_far": 0.09763296693563461}
+{"call": 29220, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1676472425460815, "best_so_far": 0.09763296693563461}
+{"call": 29221, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.3065688610076904, "best_so_far": 0.09763296693563461}
+{"call": 29222, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1785978078842163, "best_so_far": 0.09763296693563461}
+{"call": 29223, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.953230619430542, "best_so_far": 0.09763296693563461}
+{"call": 29224, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(O)nc1", "score": -1.0396907329559326, "best_so_far": 0.09763296693563461}
+{"call": 29225, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3cc(C)on3)C2)cc1", "score": -1.2203904390335083, "best_so_far": 0.09763296693563461}
+{"call": 29226, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9814090132713318, "best_so_far": 0.09763296693563461}
+{"call": 29227, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.5526635646820068, "best_so_far": 0.09763296693563461}
+{"call": 29228, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3468937873840332, "best_so_far": 0.09763296693563461}
+{"call": 29229, "smiles": "Cc1ccc(NCc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.403118371963501, "best_so_far": 0.09763296693563461}
+{"call": 29230, "smiles": "Brc1ccc(C[NH2+][C@H]2CCO[C@@H](c3ccc(Br)cc3)C2)cc1", "score": -1.1022824048995972, "best_so_far": 0.09763296693563461}
+{"call": 29231, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0618765354156494, "best_so_far": 0.09763296693563461}
+{"call": 29232, "smiles": "O=C(c1ccc(O)cc1)N1CCC[NH+](Cc2ccccc2)CC1", "score": -1.4671781063079834, "best_so_far": 0.09763296693563461}
+{"call": 29233, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.9558011293411255, "best_so_far": 0.09763296693563461}
+{"call": 29234, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.02381432056427, "best_so_far": 0.09763296693563461}
+{"call": 29235, "smiles": "C[C@H]1C[C@H](NC(=O)c2ccccc2F)CCN1c1ccccc1", "score": -1.1263712644577026, "best_so_far": 0.09763296693563461}
+{"call": 29236, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(Br)cc1", "score": -0.8699651956558228, "best_so_far": 0.09763296693563461}
+{"call": 29237, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2cc(F)ccc2[nH]1", "score": -1.0338143110275269, "best_so_far": 0.09763296693563461}
+{"call": 29238, "smiles": "O=C1C[C@@H](C(=O)Nc2ccc(N3CCCCC3)cc2)CCN1", "score": -1.2558143138885498, "best_so_far": 0.09763296693563461}
+{"call": 29239, "smiles": "O=C(Cc1ccccc1)Nc1ccccc1N1CCNC1=O", "score": -1.4294989109039307, "best_so_far": 0.09763296693563461}
+{"call": 29240, "smiles": "CC(C)CN=C(O)N1CCN(c2ccc(Oc3ccccc3)cc2)CC1", "score": -1.243186354637146, "best_so_far": 0.09763296693563461}
+{"call": 29241, "smiles": "O=C(Cc1ccccc1)Nc1ccccc1N1CCOC1=O", "score": -1.5548291206359863, "best_so_far": 0.09763296693563461}
+{"call": 29242, "smiles": "c1ccc(N2CC[NH+](Cc3ccccc3-c3nn[n-]n3)CC2)cc1", "score": -1.0349863767623901, "best_so_far": 0.09763296693563461}
+{"call": 29243, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9621812701225281, "best_so_far": 0.09763296693563461}
+{"call": 29244, "smiles": "O=C(N[C@@H]1CC12CCOCC2)N1CCN(c2ccccc2)CC1", "score": -1.4051451683044434, "best_so_far": 0.09763296693563461}
+{"call": 29245, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCO[C@@H](c2ccccc2)C1", "score": -1.1139827966690063, "best_so_far": 0.09763296693563461}
+{"call": 29246, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.073050618171692, "best_so_far": 0.09763296693563461}
+{"call": 29247, "smiles": "Fc1cc(Br)ccc1Cc1noc(Cc2ccc(Cl)cc2)n1", "score": -0.7953903675079346, "best_so_far": 0.09763296693563461}
+{"call": 29248, "smiles": "C[C@H](C(=O)NCc1ccc(Br)cc1)[NH+]1CCCO[C@@H](C)C1", "score": -1.3037784099578857, "best_so_far": 0.09763296693563461}
+{"call": 29249, "smiles": "C[NH+]1CCC[C@]2(CCC[NH+](Cc3nc(-c4ccc(F)cc4)no3)C2)C1", "score": -0.892201840877533, "best_so_far": 0.09763296693563461}
+{"call": 29250, "smiles": "Oc1ccc(Cc2nc(Cc3ccc(F)cc3F)no2)cc1", "score": -0.9675282835960388, "best_so_far": 0.09763296693563461}
+{"call": 29251, "smiles": "Fc1ccc(C[C@@H]2CCC[NH+]2Cc2ccc(F)cc2F)cc1", "score": -0.9383822679519653, "best_so_far": 0.09763296693563461}
+{"call": 29252, "smiles": "Fc1ccc(Cc2nc(Cc3ccc(F)cc3F)no2)cc1", "score": -0.8527994155883789, "best_so_far": 0.09763296693563461}
+{"call": 29253, "smiles": "Fc1ccc(C[C@H]2CCC[NH+]2Cc2ccc(F)cc2F)cc1", "score": -1.022892951965332, "best_so_far": 0.09763296693563461}
+{"call": 29254, "smiles": "Fc1ccc(CC2CCN(Cc3ccc(Cl)cc3Cl)C2)cc1", "score": -0.9376489520072937, "best_so_far": 0.09763296693563461}
+{"call": 29255, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9687711000442505, "best_so_far": 0.09763296693563461}
+{"call": 29256, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9675157070159912, "best_so_far": 0.09763296693563461}
+{"call": 29257, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.3053390979766846, "best_so_far": 0.09763296693563461}
+{"call": 29258, "smiles": "O=C(Nc1ccccc1F)N1CCO[C@@H](c2ccc(Br)cc2)C1", "score": -1.1253693103790283, "best_so_far": 0.09763296693563461}
+{"call": 29259, "smiles": "Cc1ccc(CN2CCCC(C(O)=NCc3ccc(O)cc3)C2)o1", "score": -1.2970026731491089, "best_so_far": 0.09763296693563461}
+{"call": 29260, "smiles": "CS(=O)(=O)[C@H]1CCC[NH+](Cc2csc(-c3ccc(F)cc3)n2)C1", "score": -0.9498577117919922, "best_so_far": 0.09763296693563461}
+{"call": 29261, "smiles": "CS(=O)(=O)C1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1", "score": -1.0140385627746582, "best_so_far": 0.09763296693563461}
+{"call": 29262, "smiles": "Cc1ccc(-c2nc(C[NH+]3CCC[C@@]4(CCC[C@@H](C)C4)C3)no2)cc1", "score": -0.9896098375320435, "best_so_far": 0.09763296693563461}
+{"call": 29263, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "score": -1.1135289669036865, "best_so_far": 0.09763296693563461}
+{"call": 29264, "smiles": "Cc1ccc(-c2csc(NC(=O)c3cc(C)on3)n2)cc1", "score": -0.983698308467865, "best_so_far": 0.09763296693563461}
+{"call": 29265, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8254932761192322, "best_so_far": 0.09763296693563461}
+{"call": 29266, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccccc1Br", "score": -1.031921625137329, "best_so_far": 0.09763296693563461}
+{"call": 29267, "smiles": "O=C(c1ccc(Br)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -0.9369770884513855, "best_so_far": 0.09763296693563461}
+{"call": 29268, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9661782383918762, "best_so_far": 0.09763296693563461}
+{"call": 29269, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.9421510696411133, "best_so_far": 0.09763296693563461}
+{"call": 29270, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2343246936798096, "best_so_far": 0.09763296693563461}
+{"call": 29271, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565180778503418, "best_so_far": 0.09763296693563461}
+{"call": 29272, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.1390752792358398, "best_so_far": 0.09763296693563461}
+{"call": 29273, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cn1", "score": -0.9573599100112915, "best_so_far": 0.09763296693563461}
+{"call": 29274, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9984678030014038, "best_so_far": 0.09763296693563461}
+{"call": 29275, "smiles": "O[C@H]1C[C@@H](Cc2ccccc2)[NH+](Cc2ccc(F)cc2F)C1", "score": -1.1674473285675049, "best_so_far": 0.09763296693563461}
+{"call": 29276, "smiles": "Fc1ccc(C[C@@H]2CCC[NH+]2Cc2ccc(F)cc2Cl)cc1", "score": -0.952293336391449, "best_so_far": 0.09763296693563461}
+{"call": 29277, "smiles": "Fc1ccc(CC2CCN(Cc3ccc(Cl)cc3)C2)c(Cl)c1", "score": -0.8387792110443115, "best_so_far": 0.09763296693563461}
+{"call": 29278, "smiles": "Fc1ccc(C[NH+]2CC[C@H](Oc3ccc(Cl)cc3F)C2)cc1", "score": -1.0004510879516602, "best_so_far": 0.09763296693563461}
+{"call": 29279, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8053215146064758, "best_so_far": 0.09763296693563461}
+{"call": 29280, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccncc1Cl", "score": -0.8499720096588135, "best_so_far": 0.09763296693563461}
+{"call": 29281, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565211772918701, "best_so_far": 0.09763296693563461}
+{"call": 29282, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)on1", "score": -1.1704391241073608, "best_so_far": 0.09763296693563461}
+{"call": 29283, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8272169232368469, "best_so_far": 0.09763296693563461}
+{"call": 29284, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0700079202651978, "best_so_far": 0.09763296693563461}
+{"call": 29285, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0481516122817993, "best_so_far": 0.09763296693563461}
+{"call": 29286, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.9164437055587769, "best_so_far": 0.09763296693563461}
+{"call": 29287, "smiles": "Cc1ncccc1C(=O)N[C@H]1CCCO[C@H]1c1ccc(F)cc1", "score": -0.9711220860481262, "best_so_far": 0.09763296693563461}
+{"call": 29288, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9219233989715576, "best_so_far": 0.09763296693563461}
+{"call": 29289, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.890384316444397, "best_so_far": 0.09763296693563461}
+{"call": 29290, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9548673033714294, "best_so_far": 0.09763296693563461}
+{"call": 29291, "smiles": "Nc1cc(F)ccc1C[C@H]1CC[NH+](Cc2ccc(Br)cc2)C1", "score": -0.922668993473053, "best_so_far": 0.09763296693563461}
+{"call": 29292, "smiles": "Fc1ccc(CN2CCC(Cc3ccc(F)cc3F)C2)cc1", "score": -1.0794897079467773, "best_so_far": 0.09763296693563461}
+{"call": 29293, "smiles": "Fc1ccc(C[NH+]2CC[C@H](Cc3ccc(F)cc3F)C2)cc1", "score": -0.99560546875, "best_so_far": 0.09763296693563461}
+{"call": 29294, "smiles": "Cc1ccc(CN2CCC(Cc3ccc(F)cc3Cl)C2)cc1", "score": -1.0498127937316895, "best_so_far": 0.09763296693563461}
+{"call": 29295, "smiles": "O=C(Nc1cccc(-c2ccc(Cl)cc2)c1)[C@H]1CC=CCC1", "score": -1.2608531713485718, "best_so_far": 0.09763296693563461}
+{"call": 29296, "smiles": "O=C(Nc1ccc(Br)cc1)C1(c2ccc(F)cc2)COC1", "score": -1.2221773862838745, "best_so_far": 0.09763296693563461}
+{"call": 29297, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccncc1Cl", "score": -0.8499622941017151, "best_so_far": 0.09763296693563461}
+{"call": 29298, "smiles": "O=C(Nc1ccc(-c2ccc(Br)cc2)cc1)[C@@H]1CCCC[C@@H]1F", "score": -0.8875554203987122, "best_so_far": 0.09763296693563461}
+{"call": 29299, "smiles": "Fc1ccc(C[C@@H]2CC[NH+](Cc3ccc(Br)cc3F)C2)cc1", "score": -0.8793059587478638, "best_so_far": 0.09763296693563461}
+{"call": 29300, "smiles": "Fc1ccc(C[NH+]2CC[C@@H](Cc3ccc(Cl)cc3)C2)c(Cl)c1", "score": -0.8552694916725159, "best_so_far": 0.09763296693563461}
+{"call": 29301, "smiles": "Fc1ccc(CN2CCC(Cc3ccc(Cl)cc3)C2)c(F)c1", "score": -0.9135555624961853, "best_so_far": 0.09763296693563461}
+{"call": 29302, "smiles": "Fc1ccc(C[NH+]2CC[C@H](Cc3ccc(Br)cc3)C2)c(F)c1", "score": -0.9034711122512817, "best_so_far": 0.09763296693563461}
+{"call": 29303, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1558637619018555, "best_so_far": 0.09763296693563461}
+{"call": 29304, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.1883258819580078, "best_so_far": 0.09763296693563461}
+{"call": 29305, "smiles": "O=CN1CC[NH+](Cc2ccccc2)CC1", "score": -1.79828941822052, "best_so_far": 0.09763296693563461}
+{"call": 29306, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0274195671081543, "best_so_far": 0.09763296693563461}
+{"call": 29307, "smiles": "Fc1ccc(CN2CCC(Cc3ccc(Cl)cc3)C2)c(Br)c1", "score": -0.8106492161750793, "best_so_far": 0.09763296693563461}
+{"call": 29308, "smiles": "Fc1ccc(Cc2noc(Cc3ccc(Cl)cc3)n2)c(F)c1", "score": -0.7898900508880615, "best_so_far": 0.09763296693563461}
+{"call": 29309, "smiles": "Fc1ccc(C[NH+]2CC[C@H](Cc3ccc(Br)cc3)C2)c(F)c1", "score": -0.9148746728897095, "best_so_far": 0.09763296693563461}
+{"call": 29310, "smiles": "Oc1ccc(C[C@H]2CC[NH+](Cc3ccc(F)cc3F)C2)cc1", "score": -1.2456166744232178, "best_so_far": 0.09763296693563461}
+{"call": 29311, "smiles": "Fc1ccc(C[NH+]2CC[C@H](Cc3ccc(Br)cc3)C2)c(Cl)c1", "score": -0.9305803179740906, "best_so_far": 0.09763296693563461}
+{"call": 29312, "smiles": "Fc1ccc(C[C@H]2CC[NH+](Cc3ccc(F)cc3F)C2)cc1", "score": -0.9775038957595825, "best_so_far": 0.09763296693563461}
+{"call": 29313, "smiles": "Fc1ccc(C[C@H]2CCN(Cc3ccc(F)cc3F)C2)cc1", "score": -0.9698442816734314, "best_so_far": 0.09763296693563461}
+{"call": 29314, "smiles": "Fc1ccc(C[NH+]2CCC[C@@H]2Cc2ccc(Br)cc2)c(F)c1", "score": -0.9352206587791443, "best_so_far": 0.09763296693563461}
+{"call": 29315, "smiles": "Fc1ccc(Cc2noc(Cc3ccc(Cl)cc3)n2)c(F)c1", "score": -0.7898839712142944, "best_so_far": 0.09763296693563461}
+{"call": 29316, "smiles": "Fc1ccc(Cc2noc(Cc3ccc(Cl)cc3)n2)c(F)c1", "score": -0.8828978538513184, "best_so_far": 0.09763296693563461}
+{"call": 29317, "smiles": "Fc1ccc(Cc2noc(Cc3ccc(Cl)cc3)n2)c(F)c1", "score": -0.7883868217468262, "best_so_far": 0.09763296693563461}
+{"call": 29318, "smiles": "Fc1ccc(Cc2noc(Cc3ccc(Cl)cc3)n2)c(F)c1", "score": -0.7688241600990295, "best_so_far": 0.09763296693563461}
+{"call": 29319, "smiles": "Fc1ccc(CN2CCC(Cc3ccc(Cl)cc3)C2)c(Br)c1", "score": -0.8256367444992065, "best_so_far": 0.09763296693563461}
+{"call": 29320, "smiles": "Fc1ccc(CN2CCC(Cc3ccc(Cl)cc3)C2)c(Br)c1", "score": -0.7987655997276306, "best_so_far": 0.09763296693563461}
+{"call": 29321, "smiles": "Fc1ccc(CN2CCC(Cc3ccc(Cl)cc3)C2)c(Br)c1", "score": -0.9271590709686279, "best_so_far": 0.09763296693563461}
+{"call": 29322, "smiles": "Fc1ccc(CN2CCC(Cc3ccc(Cl)cc3)C2)c(Br)c1", "score": -0.7849133610725403, "best_so_far": 0.09763296693563461}
+{"call": 29323, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8362644910812378, "best_so_far": 0.09763296693563461}
+{"call": 29324, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8312665224075317, "best_so_far": 0.09763296693563461}
+{"call": 29325, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8254750967025757, "best_so_far": 0.09763296693563461}
+{"call": 29326, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8355650901794434, "best_so_far": 0.09763296693563461}
+{"call": 29327, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccncc1Cl", "score": -0.849905788898468, "best_so_far": 0.09763296693563461}
+{"call": 29328, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccncc1Cl", "score": -0.8499676585197449, "best_so_far": 0.09763296693563461}
+{"call": 29329, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccncc1Cl", "score": -0.849965512752533, "best_so_far": 0.09763296693563461}
+{"call": 29330, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccncc1Cl", "score": -0.8499078750610352, "best_so_far": 0.09763296693563461}
+{"call": 29331, "smiles": "Fc1ccc(C[NH+]2CC[C@@H](Cc3ccc(Cl)cc3)C2)c(Cl)c1", "score": -0.9444672465324402, "best_so_far": 0.09763296693563461}
+{"call": 29332, "smiles": "Fc1ccc(C[NH+]2CC[C@@H](Cc3ccc(Cl)cc3)C2)c(Cl)c1", "score": -0.9489079117774963, "best_so_far": 0.09763296693563461}
+{"call": 29333, "smiles": "Fc1ccc(C[NH+]2CC[C@@H](Cc3ccc(Cl)cc3)C2)c(Cl)c1", "score": -0.8643749952316284, "best_so_far": 0.09763296693563461}
+{"call": 29334, "smiles": "Fc1ccc(C[NH+]2CC[C@@H](Cc3ccc(Cl)cc3)C2)c(Cl)c1", "score": -0.9493333101272583, "best_so_far": 0.09763296693563461}
+{"call": 29335, "smiles": "Fc1ccc(C[C@@H]2CC[NH+](Cc3ccc(Br)cc3F)C2)cc1", "score": -0.9963135123252869, "best_so_far": 0.09763296693563461}
+{"call": 29336, "smiles": "Fc1ccc(C[C@@H]2CC[NH+](Cc3ccc(Br)cc3F)C2)cc1", "score": -0.959270715713501, "best_so_far": 0.09763296693563461}
+{"call": 29337, "smiles": "Fc1ccc(C[C@@H]2CC[NH+](Cc3ccc(Br)cc3F)C2)cc1", "score": -1.0145089626312256, "best_so_far": 0.09763296693563461}
+{"call": 29338, "smiles": "Fc1ccc(C[C@@H]2CC[NH+](Cc3ccc(Br)cc3F)C2)cc1", "score": -0.89998859167099, "best_so_far": 0.09763296693563461}
+{"call": 29339, "smiles": "O=C(Nc1ccc(-c2ccc(Br)cc2)cc1)[C@@H]1CCCC[C@@H]1F", "score": -0.8977188467979431, "best_so_far": 0.09763296693563461}
+{"call": 29340, "smiles": "O=C(Nc1ccc(-c2ccc(Br)cc2)cc1)[C@@H]1CCCC[C@@H]1F", "score": -0.8969869613647461, "best_so_far": 0.09763296693563461}
+{"call": 29341, "smiles": "O=C(Nc1ccc(-c2ccc(Br)cc2)cc1)[C@@H]1CCCC[C@@H]1F", "score": -0.8945127725601196, "best_so_far": 0.09763296693563461}
+{"call": 29342, "smiles": "O=C(Nc1ccc(-c2ccc(Br)cc2)cc1)[C@@H]1CCCC[C@@H]1F", "score": -0.9674204587936401, "best_so_far": 0.09763296693563461}
+{"call": 29343, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.888527512550354, "best_so_far": 0.09763296693563461}
+{"call": 29344, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.890386164188385, "best_so_far": 0.09763296693563461}
+{"call": 29345, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8928523063659668, "best_so_far": 0.09763296693563461}
+{"call": 29346, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903926610946655, "best_so_far": 0.09763296693563461}
+{"call": 29347, "smiles": "O=C(NCCCN1CCCc2ccccc21)c1ccc(F)cc1", "score": -1.120505928993225, "best_so_far": 0.09763296693563461}
+{"call": 29348, "smiles": "CC(C)C[C@H]([NH3+])CC(=O)NCCCOc1ccc(Br)cc1", "score": -1.447546362876892, "best_so_far": 0.09763296693563461}
+{"call": 29349, "smiles": "N=c1cc(CN2CCN(C(=O)C3CCCCC3)CC2)cc[nH]1", "score": -1.4314706325531006, "best_so_far": 0.09763296693563461}
+{"call": 29350, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9396258592605591, "best_so_far": 0.09763296693563461}
+{"call": 29351, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(F)ccc1I", "score": -0.908531904220581, "best_so_far": 0.09763296693563461}
+{"call": 29352, "smiles": "O=C(Nc1ccccc1F)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.095657467842102, "best_so_far": 0.09763296693563461}
+{"call": 29353, "smiles": "Nc1cc(O)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.289680004119873, "best_so_far": 0.09763296693563461}
+{"call": 29354, "smiles": "O=C(CS(=O)(=O)Cc1cccc(Br)c1)Nc1ccc(F)cc1", "score": -1.4396685361862183, "best_so_far": 0.09763296693563461}
+{"call": 29355, "smiles": "Cc1ccc(CNC(=O)CCCc2ccc([NH3+])cc2)cn1", "score": -1.5329455137252808, "best_so_far": 0.09763296693563461}
+{"call": 29356, "smiles": "CN1CCN(c2ccc(C(=O)N(C)c3ccccc3)cc2)CC1", "score": -1.1625571250915527, "best_so_far": 0.09763296693563461}
+{"call": 29357, "smiles": "O=C(Nc1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1F", "score": -0.953515887260437, "best_so_far": 0.09763296693563461}
+{"call": 29358, "smiles": "O=C(NC1CCN(CC(F)(F)F)CC1)[C@H]1CC12CCCC2", "score": -1.1285853385925293, "best_so_far": 0.09763296693563461}
+{"call": 29359, "smiles": "O=C(Nc1cccc(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.897046685218811, "best_so_far": 0.09763296693563461}
+{"call": 29360, "smiles": "Oc1ccc(CN2CCCC(Cc3ccccc3)C2)cc1O", "score": -1.5330785512924194, "best_so_far": 0.09763296693563461}
+{"call": 29361, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3753724694252014, "best_so_far": 0.09763296693563461}
+{"call": 29362, "smiles": "CCc1ccc(NC(=O)C(C)(C)C)cc1", "score": -1.7119343280792236, "best_so_far": 0.09763296693563461}
+{"call": 29363, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2028898000717163, "best_so_far": 0.09763296693563461}
+{"call": 29364, "smiles": "N#CC(NCc1cccc(Cl)c1)c1ccc2c(c1)OCO2", "score": -1.1054664850234985, "best_so_far": 0.09763296693563461}
+{"call": 29365, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2969883680343628, "best_so_far": 0.09763296693563461}
+{"call": 29366, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846176147460938, "best_so_far": 0.09763296693563461}
+{"call": 29367, "smiles": "Cn1cc2c(n1)CCN(C(=O)NCc1ccc(Br)cc1)C2", "score": -0.8538356423377991, "best_so_far": 0.09763296693563461}
+{"call": 29368, "smiles": "Cc1ccc(CSc2nc(O)nc(-c3ccccc3)n2)cc1", "score": -0.989596962928772, "best_so_far": 0.09763296693563461}
+{"call": 29369, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.4514025449752808, "best_so_far": 0.09763296693563461}
+{"call": 29370, "smiles": "O=C1CC(OCc2ccccc2)CN1c1ccc(Br)cc1", "score": -1.482735514640808, "best_so_far": 0.09763296693563461}
+{"call": 29371, "smiles": "CC(=O)[C@H](NC(=O)c1ccc(N)cc1)c1ccccc1", "score": -1.4586131572723389, "best_so_far": 0.09763296693563461}
+{"call": 29372, "smiles": "O=C(CCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.5331441164016724, "best_so_far": 0.09763296693563461}
+{"call": 29373, "smiles": "CCOc1ccc(NC(=O)c2ccc(C)o2)cc1", "score": -1.647431492805481, "best_so_far": 0.09763296693563461}
+{"call": 29374, "smiles": "Cc1ccc(CNC(=O)[C@@H]2CCc3onc(C)c3C2)cc1", "score": -0.9829201102256775, "best_so_far": 0.09763296693563461}
+{"call": 29375, "smiles": "Nc1ccc(N2CCC(OCc3ccc(Cl)cc3)CC2)nc1", "score": -1.2334072589874268, "best_so_far": 0.09763296693563461}
+{"call": 29376, "smiles": "C[C@@H]1C[NH2+]CCN1C(=O)Cc1ccc(Nc2ccccc2)cc1", "score": -1.3741368055343628, "best_so_far": 0.09763296693563461}
+{"call": 29377, "smiles": "C[NH+]1CCCN(c2ccc(NC(=O)c3ccccn3)cc2)CC1", "score": -1.2854152917861938, "best_so_far": 0.09763296693563461}
+{"call": 29378, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.6081689596176147, "best_so_far": 0.09763296693563461}
+{"call": 29379, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.267481803894043, "best_so_far": 0.09763296693563461}
+{"call": 29380, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8151397109031677, "best_so_far": 0.09763296693563461}
+{"call": 29381, "smiles": "CC1CN(C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)CC(C)O1", "score": -0.9465279579162598, "best_so_far": 0.09763296693563461}
+{"call": 29382, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(I)cc2)cc1", "score": -1.451438546180725, "best_so_far": 0.09763296693563461}
+{"call": 29383, "smiles": "Cc1ccoc1C(=O)N1CCC(Oc2ccc(F)cc2F)CC1", "score": -1.0234678983688354, "best_so_far": 0.09763296693563461}
+{"call": 29384, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1905256509780884, "best_so_far": 0.09763296693563461}
+{"call": 29385, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -1.0025489330291748, "best_so_far": 0.09763296693563461}
+{"call": 29386, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.0430803298950195, "best_so_far": 0.09763296693563461}
+{"call": 29387, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5245088338851929, "best_so_far": 0.09763296693563461}
+{"call": 29388, "smiles": "CC1CCN(C(=O)C(=O)OCc2ccc(F)cc2)CC1", "score": -1.378065824508667, "best_so_far": 0.09763296693563461}
+{"call": 29389, "smiles": "O=C1CC[C@H](Nc2cccc(Br)c2)N1Cc1ccccc1", "score": -1.3181873559951782, "best_so_far": 0.09763296693563461}
+{"call": 29390, "smiles": "CC1(C)CN(Cc2ccc(Oc3ccccc3)cc2)CCN1", "score": -1.5170533657073975, "best_so_far": 0.09763296693563461}
+{"call": 29391, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)on1", "score": -1.0595654249191284, "best_so_far": 0.09763296693563461}
+{"call": 29392, "smiles": "[NH3+][C@H]1CC[C@H](C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)CC1", "score": -1.0594704151153564, "best_so_far": 0.09763296693563461}
+{"call": 29393, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874175190925598, "best_so_far": 0.09763296693563461}
+{"call": 29394, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)N1CC2CCCC2C1", "score": -1.1818008422851562, "best_so_far": 0.09763296693563461}
+{"call": 29395, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(Cl)c1", "score": -1.030591607093811, "best_so_far": 0.09763296693563461}
+{"call": 29396, "smiles": "Cc1ccc(Cl)c(NC(=O)c2ccccc2N2CCOCC2)c1", "score": -0.9601888656616211, "best_so_far": 0.09763296693563461}
+{"call": 29397, "smiles": "Nc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -0.9972279071807861, "best_so_far": 0.09763296693563461}
+{"call": 29398, "smiles": "Nc1cc(O)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.2938035726547241, "best_so_far": 0.09763296693563461}
+{"call": 29399, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.862713634967804, "best_so_far": 0.09763296693563461}
+{"call": 29400, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.9351816773414612, "best_so_far": 0.09763296693563461}
+{"call": 29401, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589029550552368, "best_so_far": 0.09763296693563461}
+{"call": 29402, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccc(Br)cc1)[C@@H]1CC[C@H](F)C1", "score": -0.8772130608558655, "best_so_far": 0.09763296693563461}
+{"call": 29403, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.157734990119934, "best_so_far": 0.09763296693563461}
+{"call": 29404, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1431933641433716, "best_so_far": 0.09763296693563461}
+{"call": 29405, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOC3=O)cc2)cc1", "score": -1.3247435092926025, "best_so_far": 0.09763296693563461}
+{"call": 29406, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1606526374816895, "best_so_far": 0.09763296693563461}
+{"call": 29407, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0653891563415527, "best_so_far": 0.09763296693563461}
+{"call": 29408, "smiles": "O=C1CCCCCCC2(O)[C@H](CCN2c2ccc(Cl)cc2)N1", "score": -1.0022028684616089, "best_so_far": 0.09763296693563461}
+{"call": 29409, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccccc1O", "score": -0.9273800849914551, "best_so_far": 0.09763296693563461}
+{"call": 29410, "smiles": "C[C@H]1CCN(C(=O)NC[C@@H](O)c2ccc(Br)cc2)C[C@@H]1C", "score": -1.054923415184021, "best_so_far": 0.09763296693563461}
+{"call": 29411, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5174802541732788, "best_so_far": 0.09763296693563461}
+{"call": 29412, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3225340843200684, "best_so_far": 0.09763296693563461}
+{"call": 29413, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.1379417181015015, "best_so_far": 0.09763296693563461}
+{"call": 29414, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3712890148162842, "best_so_far": 0.09763296693563461}
+{"call": 29415, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ncccc1F", "score": -0.8579804301261902, "best_so_far": 0.09763296693563461}
+{"call": 29416, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9713220000267029, "best_so_far": 0.09763296693563461}
+{"call": 29417, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1", "score": -0.9882272481918335, "best_so_far": 0.09763296693563461}
+{"call": 29418, "smiles": "Cc1ccccc1NC(=O)N1CCC([NH+]2CCC(C)CC2)CC1", "score": -1.169995665550232, "best_so_far": 0.09763296693563461}
+{"call": 29419, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -0.9946257472038269, "best_so_far": 0.09763296693563461}
+{"call": 29420, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.9297925233840942, "best_so_far": 0.09763296693563461}
+{"call": 29421, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.0054851770401, "best_so_far": 0.09763296693563461}
+{"call": 29422, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCO[C@@H]1c1ccc(F)cc1", "score": -1.0567724704742432, "best_so_far": 0.09763296693563461}
+{"call": 29423, "smiles": "Cc1ncccc1C(=O)N[C@@H]1CC[NH2+]C[C@H]1c1ccc(Br)cc1", "score": -0.8412104249000549, "best_so_far": 0.09763296693563461}
+{"call": 29424, "smiles": "O=C(Nc1ccc(-c2nccs2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.9850161671638489, "best_so_far": 0.09763296693563461}
+{"call": 29425, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccncc1F", "score": -0.7325646877288818, "best_so_far": 0.09763296693563461}
+{"call": 29426, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "score": -0.956148624420166, "best_so_far": 0.09763296693563461}
+{"call": 29427, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3759026527404785, "best_so_far": 0.09763296693563461}
+{"call": 29428, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)c3ccccc3)C2=O)cc1", "score": -1.1796536445617676, "best_so_far": 0.09763296693563461}
+{"call": 29429, "smiles": "O=C(NCC(O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2973037958145142, "best_so_far": 0.09763296693563461}
+{"call": 29430, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(I)cc1", "score": -0.9709081649780273, "best_so_far": 0.09763296693563461}
+{"call": 29431, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.727414071559906, "best_so_far": 0.09763296693563461}
+{"call": 29432, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2n1", "score": -0.6382973790168762, "best_so_far": 0.09763296693563461}
+{"call": 29433, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49500107765197754, "best_so_far": 0.09763296693563461}
+{"call": 29434, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6657694578170776, "best_so_far": 0.09763296693563461}
+{"call": 29435, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@H]1NC(=O)c1ccc(Cl)cc1", "score": -0.9463274478912354, "best_so_far": 0.09763296693563461}
+{"call": 29436, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.1452593803405762, "best_so_far": 0.09763296693563461}
+{"call": 29437, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCO[C@@H]2c2ccccc2)c(F)c1", "score": -1.107370138168335, "best_so_far": 0.09763296693563461}
+{"call": 29438, "smiles": "Cc1cccc(NC(=O)N2CCN(c3ccccc3)C[C@@H]2C)c1", "score": -1.1453956365585327, "best_so_far": 0.09763296693563461}
+{"call": 29439, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(Cl)c1", "score": -1.029625654220581, "best_so_far": 0.09763296693563461}
+{"call": 29440, "smiles": "Cc1cc(S)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "score": -1.0174319744110107, "best_so_far": 0.09763296693563461}
+{"call": 29441, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(O)c1", "score": -1.1130080223083496, "best_so_far": 0.09763296693563461}
+{"call": 29442, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)n1", "score": -1.115348219871521, "best_so_far": 0.09763296693563461}
+{"call": 29443, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5419097542762756, "best_so_far": 0.09763296693563461}
+{"call": 29444, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5321143269538879, "best_so_far": 0.09763296693563461}
+{"call": 29445, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4930485188961029, "best_so_far": 0.09763296693563461}
+{"call": 29446, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49749940633773804, "best_so_far": 0.09763296693563461}
+{"call": 29447, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4212437868118286, "best_so_far": 0.09763296693563461}
+{"call": 29448, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.3717937767505646, "best_so_far": 0.09763296693563461}
+{"call": 29449, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(O)c(C)c3)CC2)cc1", "score": -0.6905721426010132, "best_so_far": 0.09763296693563461}
+{"call": 29450, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.592525064945221, "best_so_far": 0.09763296693563461}
+{"call": 29451, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.7174946665763855, "best_so_far": 0.09763296693563461}
+{"call": 29452, "smiles": "O=C(CN1CCc2ccccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8063622713088989, "best_so_far": 0.09763296693563461}
+{"call": 29453, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.728909969329834, "best_so_far": 0.09763296693563461}
+{"call": 29454, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1O", "score": -1.0045053958892822, "best_so_far": 0.09763296693563461}
+{"call": 29455, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.7983564734458923, "best_so_far": 0.09763296693563461}
+{"call": 29456, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9413372278213501, "best_so_far": 0.09763296693563461}
+{"call": 29457, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.664277970790863, "best_so_far": 0.09763296693563461}
+{"call": 29458, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7204652428627014, "best_so_far": 0.09763296693563461}
+{"call": 29459, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.001054286956787, "best_so_far": 0.09763296693563461}
+{"call": 29460, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1)c1ccccc1Cl", "score": -0.7775505781173706, "best_so_far": 0.09763296693563461}
+{"call": 29461, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@@H]1c1ccc(F)cc1)c1ccncc1F", "score": -0.8009804487228394, "best_so_far": 0.09763296693563461}
+{"call": 29462, "smiles": "Nc1cnccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9477354288101196, "best_so_far": 0.09763296693563461}
+{"call": 29463, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@H]1c1ccc(F)cc1)c1ccccc1Br", "score": -0.8028663396835327, "best_so_far": 0.09763296693563461}
+{"call": 29464, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.825591504573822, "best_so_far": 0.09763296693563461}
+{"call": 29465, "smiles": "Cc1ccccc1C(=O)N[C@H]1CC[NH2+]C[C@@H]1c1ccc(F)cc1", "score": -0.9524269700050354, "best_so_far": 0.09763296693563461}
+{"call": 29466, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0833128690719604, "best_so_far": 0.09763296693563461}
+{"call": 29467, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.892551839351654, "best_so_far": 0.09763296693563461}
+{"call": 29468, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -1.0466700792312622, "best_so_far": 0.09763296693563461}
+{"call": 29469, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3C)CC2)c1", "score": -1.1142631769180298, "best_so_far": 0.09763296693563461}
+{"call": 29470, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ncccc1F", "score": -0.8691661953926086, "best_so_far": 0.09763296693563461}
+{"call": 29471, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9410292506217957, "best_so_far": 0.09763296693563461}
+{"call": 29472, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.7875764966011047, "best_so_far": 0.09763296693563461}
+{"call": 29473, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -1.0023233890533447, "best_so_far": 0.09763296693563461}
+{"call": 29474, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.900411069393158, "best_so_far": 0.09763296693563461}
+{"call": 29475, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.3521169126033783, "best_so_far": 0.09763296693563461}
+{"call": 29476, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.3842793107032776, "best_so_far": 0.09763296693563461}
+{"call": 29477, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.3881669342517853, "best_so_far": 0.09763296693563461}
+{"call": 29478, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.37162280082702637, "best_so_far": 0.09763296693563461}
+{"call": 29479, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40860098600387573, "best_so_far": 0.09763296693563461}
+{"call": 29480, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40861085057258606, "best_so_far": 0.09763296693563461}
+{"call": 29481, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.41394349932670593, "best_so_far": 0.09763296693563461}
+{"call": 29482, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4165385663509369, "best_so_far": 0.09763296693563461}
+{"call": 29483, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4853489100933075, "best_so_far": 0.09763296693563461}
+{"call": 29484, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4896913766860962, "best_so_far": 0.09763296693563461}
+{"call": 29485, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.48257943987846375, "best_so_far": 0.09763296693563461}
+{"call": 29486, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4874866306781769, "best_so_far": 0.09763296693563461}
+{"call": 29487, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.48795250058174133, "best_so_far": 0.09763296693563461}
+{"call": 29488, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4979822039604187, "best_so_far": 0.09763296693563461}
+{"call": 29489, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4974973797798157, "best_so_far": 0.09763296693563461}
+{"call": 29490, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4974978566169739, "best_so_far": 0.09763296693563461}
+{"call": 29491, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5288270711898804, "best_so_far": 0.09763296693563461}
+{"call": 29492, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273679494857788, "best_so_far": 0.09763296693563461}
+{"call": 29493, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273632407188416, "best_so_far": 0.09763296693563461}
+{"call": 29494, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5235487222671509, "best_so_far": 0.09763296693563461}
+{"call": 29495, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5256171822547913, "best_so_far": 0.09763296693563461}
+{"call": 29496, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5348584055900574, "best_so_far": 0.09763296693563461}
+{"call": 29497, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.538127601146698, "best_so_far": 0.09763296693563461}
+{"call": 29498, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5466887950897217, "best_so_far": 0.09763296693563461}
+{"call": 29499, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5931107997894287, "best_so_far": 0.09763296693563461}
+{"call": 29500, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5986100435256958, "best_so_far": 0.09763296693563461}
+{"call": 29501, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5925244092941284, "best_so_far": 0.09763296693563461}
+{"call": 29502, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5991314649581909, "best_so_far": 0.09763296693563461}
+{"call": 29503, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6372390389442444, "best_so_far": 0.09763296693563461}
+{"call": 29504, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7586441040039062, "best_so_far": 0.09763296693563461}
+{"call": 29505, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6642946600914001, "best_so_far": 0.09763296693563461}
+{"call": 29506, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6657615900039673, "best_so_far": 0.09763296693563461}
+{"call": 29507, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(I)cc2)CC1", "score": -0.939129114151001, "best_so_far": 0.09763296693563461}
+{"call": 29508, "smiles": "Cc1cccc(NC(=O)C(=O)Nc2ccc(F)cc2)c1", "score": -1.5075803995132446, "best_so_far": 0.09763296693563461}
+{"call": 29509, "smiles": "Cn1cc(NC(=O)[C@H]2CC[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0937365293502808, "best_so_far": 0.09763296693563461}
+{"call": 29510, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F", "score": -1.027681827545166, "best_so_far": 0.09763296693563461}
+{"call": 29511, "smiles": "C[C@@H]1C[C@H](NC(=O)c2ccccc2[O-])CCN1c1ccccc1", "score": -1.0926384925842285, "best_so_far": 0.09763296693563461}
+{"call": 29512, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3cccc(F)c3)C2)cs1", "score": -0.9111500382423401, "best_so_far": 0.09763296693563461}
+{"call": 29513, "smiles": "Cc1ccc(C(=O)N[C@@H](C)CCc2ccc(F)cc2)cn1", "score": -1.3544014692306519, "best_so_far": 0.09763296693563461}
+{"call": 29514, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.8254100680351257, "best_so_far": 0.09763296693563461}
+{"call": 29515, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Br)cc1", "score": -0.9438772797584534, "best_so_far": 0.09763296693563461}
+{"call": 29516, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0520402193069458, "best_so_far": 0.09763296693563461}
+{"call": 29517, "smiles": "O=C(Nc1ccc2nonc2c1)c1ccnn1C1CCOCC1", "score": -1.026458740234375, "best_so_far": 0.09763296693563461}
+{"call": 29518, "smiles": "C[C@H]1C[C@@H](C(=O)N[C@H]2CCCC[C@H]2c2ccccc2Cl)CCO1", "score": -1.0581755638122559, "best_so_far": 0.09763296693563461}
+{"call": 29519, "smiles": "COc1ccc(CNC(=O)c2cc(Br)cs2)cc1", "score": -1.4657366275787354, "best_so_far": 0.09763296693563461}
+{"call": 29520, "smiles": "CCCc1nc(C[NH+]2C[C@H](O)C[C@H]2c2cccc(F)c2)no1", "score": -1.0668067932128906, "best_so_far": 0.09763296693563461}
+{"call": 29521, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700029134750366, "best_so_far": 0.09763296693563461}
+{"call": 29522, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.205478549003601, "best_so_far": 0.09763296693563461}
+{"call": 29523, "smiles": "Nc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1", "score": -1.3869467973709106, "best_so_far": 0.09763296693563461}
+{"call": 29524, "smiles": "C[NH+]1CCC[C@H]([C@H]2CCCCN2C(=O)N[C@H]2CC=CCC2)C1", "score": -1.2302970886230469, "best_so_far": 0.09763296693563461}
+{"call": 29525, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8859342336654663, "best_so_far": 0.09763296693563461}
+{"call": 29526, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(Br)cc3)cc2)CC1", "score": -1.294387698173523, "best_so_far": 0.09763296693563461}
+{"call": 29527, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)N1CCC(O)CC1", "score": -1.126800298690796, "best_so_far": 0.09763296693563461}
+{"call": 29528, "smiles": "O=C(N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.2533010244369507, "best_so_far": 0.09763296693563461}
+{"call": 29529, "smiles": "O=C(Nc1ccc(Br)cc1O)N1CCN(c2ccccc2)CC1", "score": -1.0080331563949585, "best_so_far": 0.09763296693563461}
+{"call": 29530, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9663649201393127, "best_so_far": 0.09763296693563461}
+{"call": 29531, "smiles": "O=C(NCc1ccc(O)c(Cl)c1)C1CC2(CCOCC2)C1", "score": -1.4379814863204956, "best_so_far": 0.09763296693563461}
+{"call": 29532, "smiles": "CCCOc1ccc(NC(=O)c2ccncc2I)cc1", "score": -1.3586463928222656, "best_so_far": 0.09763296693563461}
+{"call": 29533, "smiles": "NC(=O)c1ccc(NC(=O)c2cccc3ccccc23)cc1", "score": -1.1136263608932495, "best_so_far": 0.09763296693563461}
+{"call": 29534, "smiles": "CC1(C)C[C@H](C(=O)NCc2cc3ccc(Br)cc3o2)CO1", "score": -1.220713496208191, "best_so_far": 0.09763296693563461}
+{"call": 29535, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8971120715141296, "best_so_far": 0.09763296693563461}
+{"call": 29536, "smiles": "O=C(Cc1ccccc1)N1CCN(CC(O)=Nc2ccc(Cl)s2)CC1", "score": -1.0089699029922485, "best_so_far": 0.09763296693563461}
+{"call": 29537, "smiles": "c1ccc(CN2CCC(c3nc(-c4ccccc4)no3)CC2)cc1", "score": -1.2463476657867432, "best_so_far": 0.09763296693563461}
+{"call": 29538, "smiles": "O=C(Nc1ccccc1N1CCCC1=O)c1ccc(Cl)cc1", "score": -1.0104496479034424, "best_so_far": 0.09763296693563461}
+{"call": 29539, "smiles": "Fc1ccc(-c2cccc(NCc3ccc(Br)cc3)c2)cc1", "score": -1.131734848022461, "best_so_far": 0.09763296693563461}
+{"call": 29540, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)s1", "score": -1.1584206819534302, "best_so_far": 0.09763296693563461}
+{"call": 29541, "smiles": "Cc1csc(NC(=O)c2cn[nH]c2-c2ccc(F)cc2)n1", "score": -0.9229205846786499, "best_so_far": 0.09763296693563461}
+{"call": 29542, "smiles": "Oc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.335891842842102, "best_so_far": 0.09763296693563461}
+{"call": 29543, "smiles": "O=C(NC1CCN(c2ccc(O)cc2)CC1)[C@H]1CCOc2ccccc21", "score": -0.9073230028152466, "best_so_far": 0.09763296693563461}
+{"call": 29544, "smiles": "C[C@@H]1[NH2+]CC[C@H]1NC(=O)N1CCC(c2ccc(F)cc2F)CC1", "score": -0.6759821176528931, "best_so_far": 0.09763296693563461}
+{"call": 29545, "smiles": "O=C(NC1CCCC1)C(=O)N1CCN(c2ccccc2)CC1", "score": -1.4014923572540283, "best_so_far": 0.09763296693563461}
+{"call": 29546, "smiles": "O=C(Nc1ccccc1I)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8632180094718933, "best_so_far": 0.09763296693563461}
+{"call": 29547, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccn(-c2ccc(F)cc2Cl)n1", "score": -0.5987424850463867, "best_so_far": 0.09763296693563461}
+{"call": 29548, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cc1", "score": -1.5492799282073975, "best_so_far": 0.09763296693563461}
+{"call": 29549, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2502559423446655, "best_so_far": 0.09763296693563461}
+{"call": 29550, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.946151852607727, "best_so_far": 0.09763296693563461}
+{"call": 29551, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -0.9376236200332642, "best_so_far": 0.09763296693563461}
+{"call": 29552, "smiles": "N#CCc1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1", "score": -1.1456271409988403, "best_so_far": 0.09763296693563461}
+{"call": 29553, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2367006540298462, "best_so_far": 0.09763296693563461}
+{"call": 29554, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.2101249694824219, "best_so_far": 0.09763296693563461}
+{"call": 29555, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.01657235622406, "best_so_far": 0.09763296693563461}
+{"call": 29556, "smiles": "Cc1cc(Cl)ccc1NC(=O)[C@H]1CCCC[C@H]1c1ccccc1", "score": -0.9996437430381775, "best_so_far": 0.09763296693563461}
+{"call": 29557, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8395918607711792, "best_so_far": 0.09763296693563461}
+{"call": 29558, "smiles": "Cc1ncc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.8892954587936401, "best_so_far": 0.09763296693563461}
+{"call": 29559, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0285179615020752, "best_so_far": 0.09763296693563461}
+{"call": 29560, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39405006170272827, "best_so_far": 0.09763296693563461}
+{"call": 29561, "smiles": "Cc1ccc([C@H]2C[C@H](NC(=O)c3ccc(Cl)cc3)C2)cc1", "score": -1.1137034893035889, "best_so_far": 0.09763296693563461}
+{"call": 29562, "smiles": "O=C(CNC(=O)c1ccc(F)nc1)c1ccc(Cl)cc1", "score": -1.113856554031372, "best_so_far": 0.09763296693563461}
+{"call": 29563, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccccc1", "score": -0.9710493683815002, "best_so_far": 0.09763296693563461}
+{"call": 29564, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0274213552474976, "best_so_far": 0.09763296693563461}
+{"call": 29565, "smiles": "O=C(NCc1ccc(O)c(O)c1)c1cc2ccccc2[nH]1", "score": -1.2096924781799316, "best_so_far": 0.09763296693563461}
+{"call": 29566, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cccc(F)c1F", "score": -0.9290377497673035, "best_so_far": 0.09763296693563461}
+{"call": 29567, "smiles": "O=C(Nc1ccc(Cl)cn1)[C@H]1CCN(c2ccccc2)C1=O", "score": -0.9461402297019958, "best_so_far": 0.09763296693563461}
+{"call": 29568, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617055654525757, "best_so_far": 0.09763296693563461}
+{"call": 29569, "smiles": "O=C(Nc1ccc(F)cc1)c1cccc(-c2ccccc2F)c1", "score": -1.0335863828659058, "best_so_far": 0.09763296693563461}
+{"call": 29570, "smiles": "O=C(N[C@H]1C[C@@H](O)C1)N1CCN(c2cccc(Cl)c2)CC1", "score": -1.149612307548523, "best_so_far": 0.09763296693563461}
+{"call": 29571, "smiles": "Cc1cnc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2n1", "score": -0.3173635005950928, "best_so_far": 0.09763296693563461}
+{"call": 29572, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.38936078548431396, "best_so_far": 0.09763296693563461}
+{"call": 29573, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.7720807790756226, "best_so_far": 0.09763296693563461}
+{"call": 29574, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1O", "score": -0.5792577266693115, "best_so_far": 0.09763296693563461}
+{"call": 29575, "smiles": "O=C(Nc1ccccc1Br)c1coc(-c2ccc(F)cc2F)n1", "score": -0.6419098973274231, "best_so_far": 0.09763296693563461}
+{"call": 29576, "smiles": "O=C(Nc1ccc(F)cc1O)c1cnn(-c2ccccc2F)c1", "score": -0.8396592140197754, "best_so_far": 0.09763296693563461}
+{"call": 29577, "smiles": "Cc1ccc(-n2ccc(C(=O)N[C@@H]3CCCC[C@H]3[NH3+])n2)c(C)c1", "score": -0.8031650185585022, "best_so_far": 0.09763296693563461}
+{"call": 29578, "smiles": "C[NH+]1CCC(NC(=O)c2ccn(-c3ccc(F)cc3Cl)n2)CC1", "score": -0.5999143719673157, "best_so_far": 0.09763296693563461}
+{"call": 29579, "smiles": "CC[C@@H](C)C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.0428911447525024, "best_so_far": 0.09763296693563461}
+{"call": 29580, "smiles": "[NH2+]=C(O)CN1CCC(NC(=O)c2ccc(I)cc2)CC1", "score": -1.399117112159729, "best_so_far": 0.09763296693563461}
+{"call": 29581, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c([O-])c1", "score": -1.1056840419769287, "best_so_far": 0.09763296693563461}
+{"call": 29582, "smiles": "CC(C)CC(=O)N1CCC(NC(=O)c2cccc(Br)c2)CC1", "score": -1.0124671459197998, "best_so_far": 0.09763296693563461}
+{"call": 29583, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9758716225624084, "best_so_far": 0.09763296693563461}
+{"call": 29584, "smiles": "Nc1ccccc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -0.9919624924659729, "best_so_far": 0.09763296693563461}
+{"call": 29585, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(c2ccccc2Cl)CC1", "score": -0.9050125479698181, "best_so_far": 0.09763296693563461}
+{"call": 29586, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.889876663684845, "best_so_far": 0.09763296693563461}
+{"call": 29587, "smiles": "O=C(Nc1ncccc1Br)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7709143161773682, "best_so_far": 0.09763296693563461}
+{"call": 29588, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ccccc2O)CC1", "score": -0.935996949672699, "best_so_far": 0.09763296693563461}
+{"call": 29589, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0042519569396973, "best_so_far": 0.09763296693563461}
+{"call": 29590, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8405815362930298, "best_so_far": 0.09763296693563461}
+{"call": 29591, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9621701240539551, "best_so_far": 0.09763296693563461}
+{"call": 29592, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9971465468406677, "best_so_far": 0.09763296693563461}
+{"call": 29593, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.1304514408111572, "best_so_far": 0.09763296693563461}
+{"call": 29594, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0367203950881958, "best_so_far": 0.09763296693563461}
+{"call": 29595, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.9705287218093872, "best_so_far": 0.09763296693563461}
+{"call": 29596, "smiles": "CC(=O)NC1CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -1.5095279216766357, "best_so_far": 0.09763296693563461}
+{"call": 29597, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)cc1", "score": -0.8686960339546204, "best_so_far": 0.09763296693563461}
+{"call": 29598, "smiles": "O=C(NC1CCN(c2ccccc2Br)CC1)c1ccc(F)cc1", "score": -0.8693765997886658, "best_so_far": 0.09763296693563461}
+{"call": 29599, "smiles": "Cn1cc(NC(=O)c2ccoc2-c2ccc(F)cc2)cn1", "score": -1.2785483598709106, "best_so_far": 0.09763296693563461}
+{"call": 29600, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9643227458000183, "best_so_far": 0.09763296693563461}
+{"call": 29601, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.085849404335022, "best_so_far": 0.09763296693563461}
+{"call": 29602, "smiles": "O=C(NC1CCN(c2ccccc2Br)CC1)c1ccc(F)cc1", "score": -0.9705498218536377, "best_so_far": 0.09763296693563461}
+{"call": 29603, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39200082421302795, "best_so_far": 0.09763296693563461}
+{"call": 29604, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.4554304778575897, "best_so_far": 0.09763296693563461}
+{"call": 29605, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.30860045552253723, "best_so_far": 0.09763296693563461}
+{"call": 29606, "smiles": "CC(O)=Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.8335341215133667, "best_so_far": 0.09763296693563461}
+{"call": 29607, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cccc2c1", "score": -0.6529669761657715, "best_so_far": 0.09763296693563461}
+{"call": 29608, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.4625248610973358, "best_so_far": 0.09763296693563461}
+{"call": 29609, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6993889808654785, "best_so_far": 0.09763296693563461}
+{"call": 29610, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8280912637710571, "best_so_far": 0.09763296693563461}
+{"call": 29611, "smiles": "O=C(c1cc(O)c(O)c(Br)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4755188524723053, "best_so_far": 0.09763296693563461}
+{"call": 29612, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.4572417438030243, "best_so_far": 0.09763296693563461}
+{"call": 29613, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1Cl", "score": -0.4737285375595093, "best_so_far": 0.09763296693563461}
+{"call": 29614, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2950306534767151, "best_so_far": 0.09763296693563461}
+{"call": 29615, "smiles": "Cn1ccc(C(=O)NC2(c3ccc(Cl)cc3Cl)CCC2)n1", "score": -0.8466566205024719, "best_so_far": 0.09763296693563461}
+{"call": 29616, "smiles": "Cc1cc(C(=O)NC2(c3ccc(Cl)cc3Cl)CCC2)no1", "score": -0.9132218360900879, "best_so_far": 0.09763296693563461}
+{"call": 29617, "smiles": "C[NH+]1CCC(NC(=O)c2ccn(-c3ccc(F)cc3Cl)n2)CC1", "score": -0.5986484289169312, "best_so_far": 0.09763296693563461}
+{"call": 29618, "smiles": "C[NH+]1CCC(NC(=O)c2ccn(-c3ccc(Cl)cc3Cl)n2)CC1", "score": -0.5244130492210388, "best_so_far": 0.09763296693563461}
+{"call": 29619, "smiles": "O=C(Nc1ccccc1Br)c1ccn(-c2ccc(F)cc2Cl)n1", "score": -0.5428721904754639, "best_so_far": 0.09763296693563461}
+{"call": 29620, "smiles": "Cc1ccccc1NC(=O)c1ccn(-c2ccc(Cl)cc2Cl)n1", "score": -0.625299334526062, "best_so_far": 0.09763296693563461}
+{"call": 29621, "smiles": "O=C(Nc1ccccc1O)c1ccn(-c2ccc(Cl)cc2F)n1", "score": -0.7516360282897949, "best_so_far": 0.09763296693563461}
+{"call": 29622, "smiles": "O=C(Nc1ccccc1F)c1ccn(-c2ccc(Cl)cc2Cl)n1", "score": -0.6673208475112915, "best_so_far": 0.09763296693563461}
+{"call": 29623, "smiles": "O=C(Nc1ncccc1Br)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7708940505981445, "best_so_far": 0.09763296693563461}
+{"call": 29624, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874203205108643, "best_so_far": 0.09763296693563461}
+{"call": 29625, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8710119724273682, "best_so_far": 0.09763296693563461}
+{"call": 29626, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9297928214073181, "best_so_far": 0.09763296693563461}
+{"call": 29627, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1", "score": -0.604776918888092, "best_so_far": 0.09763296693563461}
+{"call": 29628, "smiles": "Cc1cccc2nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)n(C)c12", "score": -0.23089614510536194, "best_so_far": 0.09763296693563461}
+{"call": 29629, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "score": -0.931727409362793, "best_so_far": 0.09763296693563461}
+{"call": 29630, "smiles": "CC(O)=Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -0.8263310194015503, "best_so_far": 0.09763296693563461}
+{"call": 29631, "smiles": "Cc1ccc(-n2ccc(C(=O)N[C@@H]3CCCC[C@@H]3C)n2)c(C)c1", "score": -0.8080524802207947, "best_so_far": 0.09763296693563461}
+{"call": 29632, "smiles": "Cc1ccc(-n2ccc(C(=O)N[C@@H]3CCCC[C@H]3C)n2)c(C)c1", "score": -0.8114942312240601, "best_so_far": 0.09763296693563461}
+{"call": 29633, "smiles": "Cc1ccc(-n2ccc(C(=O)N[C@@H]3CCCC[C@@H]3[NH3+])n2)c(C)c1", "score": -0.8046806454658508, "best_so_far": 0.09763296693563461}
+{"call": 29634, "smiles": "Cc1ccc(-n2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C)n2)c(C)c1", "score": -0.8097800612449646, "best_so_far": 0.09763296693563461}
+{"call": 29635, "smiles": "Cc1cccc2nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)n(C)c12", "score": -0.24893227219581604, "best_so_far": 0.09763296693563461}
+{"call": 29636, "smiles": "Cc1cccc2nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)n(C)c12", "score": -0.238877072930336, "best_so_far": 0.09763296693563461}
+{"call": 29637, "smiles": "Cc1cccc2nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)n(C)c12", "score": -0.2583927512168884, "best_so_far": 0.09763296693563461}
+{"call": 29638, "smiles": "Cc1cccc2nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)n(C)c12", "score": -0.3031529486179352, "best_so_far": 0.09763296693563461}
+{"call": 29639, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3860328793525696, "best_so_far": 0.09763296693563461}
+{"call": 29640, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.35043224692344666, "best_so_far": 0.09763296693563461}
+{"call": 29641, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2950478494167328, "best_so_far": 0.09763296693563461}
+{"call": 29642, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.391243577003479, "best_so_far": 0.09763296693563461}
+{"call": 29643, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.30178239941596985, "best_so_far": 0.09763296693563461}
+{"call": 29644, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.30448129773139954, "best_so_far": 0.09763296693563461}
+{"call": 29645, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.21310235559940338, "best_so_far": 0.09763296693563461}
+{"call": 29646, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.21651656925678253, "best_so_far": 0.09763296693563461}
+{"call": 29647, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3995233178138733, "best_so_far": 0.09763296693563461}
+{"call": 29648, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940567076206207, "best_so_far": 0.09763296693563461}
+{"call": 29649, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940686881542206, "best_so_far": 0.09763296693563461}
+{"call": 29650, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39139118790626526, "best_so_far": 0.09763296693563461}
+{"call": 29651, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.5369870662689209, "best_so_far": 0.09763296693563461}
+{"call": 29652, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.448845773935318, "best_so_far": 0.09763296693563461}
+{"call": 29653, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.45892101526260376, "best_so_far": 0.09763296693563461}
+{"call": 29654, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.45632413029670715, "best_so_far": 0.09763296693563461}
+{"call": 29655, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.44368574023246765, "best_so_far": 0.09763296693563461}
+{"call": 29656, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.4572766125202179, "best_so_far": 0.09763296693563461}
+{"call": 29657, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.4436303973197937, "best_so_far": 0.09763296693563461}
+{"call": 29658, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.4560389518737793, "best_so_far": 0.09763296693563461}
+{"call": 29659, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.5518739819526672, "best_so_far": 0.09763296693563461}
+{"call": 29660, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.465139776468277, "best_so_far": 0.09763296693563461}
+{"call": 29661, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.4514990746974945, "best_so_far": 0.09763296693563461}
+{"call": 29662, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.5277740359306335, "best_so_far": 0.09763296693563461}
+{"call": 29663, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1Cl", "score": -0.37854087352752686, "best_so_far": 0.09763296693563461}
+{"call": 29664, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1Cl", "score": -0.37907832860946655, "best_so_far": 0.09763296693563461}
+{"call": 29665, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1Cl", "score": -0.37853744626045227, "best_so_far": 0.09763296693563461}
+{"call": 29666, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1Cl", "score": -0.3784802258014679, "best_so_far": 0.09763296693563461}
+{"call": 29667, "smiles": "CC(C)(C)C(=O)Nc1ccc(N2CCN([SH](=O)=O)CC2)cc1", "score": -1.1579867601394653, "best_so_far": 0.09763296693563461}
+{"call": 29668, "smiles": "Nc1ccc2cc(C(=O)NCc3ccc(Br)cc3)[nH]c2c1", "score": -0.9616385102272034, "best_so_far": 0.09763296693563461}
+{"call": 29669, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Br)c2)C1)c1ccc(O)cn1", "score": -1.0197445154190063, "best_so_far": 0.09763296693563461}
+{"call": 29670, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9597386717796326, "best_so_far": 0.09763296693563461}
+{"call": 29671, "smiles": "Nc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1", "score": -1.3310215473175049, "best_so_far": 0.09763296693563461}
+{"call": 29672, "smiles": "O=C(NC1CN(c2ccc(F)cc2)C1)c1cccc(Br)c1", "score": -1.0142730474472046, "best_so_far": 0.09763296693563461}
+{"call": 29673, "smiles": "CC(=O)C1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8870187401771545, "best_so_far": 0.09763296693563461}
+{"call": 29674, "smiles": "Cc1cc(NCc2ccc(-c3ccccc3)nc2)ccc1N", "score": -1.1697771549224854, "best_so_far": 0.09763296693563461}
+{"call": 29675, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(O)n1", "score": -1.206118106842041, "best_so_far": 0.09763296693563461}
+{"call": 29676, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(Br)cn1", "score": -1.4375604391098022, "best_so_far": 0.09763296693563461}
+{"call": 29677, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0074816942214966, "best_so_far": 0.09763296693563461}
+{"call": 29678, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8973855376243591, "best_so_far": 0.09763296693563461}
+{"call": 29679, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210078716278076, "best_so_far": 0.09763296693563461}
+{"call": 29680, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0306552648544312, "best_so_far": 0.09763296693563461}
+{"call": 29681, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)nn1", "score": -1.113036036491394, "best_so_far": 0.09763296693563461}
+{"call": 29682, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccn(C2CCCCC2)n1", "score": -0.8172120451927185, "best_so_far": 0.09763296693563461}
+{"call": 29683, "smiles": "Cc1cc(Br)ccc1OCc1nnc(S)n1-c1ccccc1", "score": -0.7907232046127319, "best_so_far": 0.09763296693563461}
+{"call": 29684, "smiles": "Cc1ccc(CC(=O)NCc2c[nH]c3ccccc23)cc1", "score": -1.528385877609253, "best_so_far": 0.09763296693563461}
+{"call": 29685, "smiles": "O=C(Nc1ccc(F)cc1Br)c1ccc(C2CCCCC2)cc1", "score": -0.9071298837661743, "best_so_far": 0.09763296693563461}
+{"call": 29686, "smiles": "Cc1ccc(CNc2ccc(-c3noc(C)n3)cc2Br)cc1", "score": -0.8634532690048218, "best_so_far": 0.09763296693563461}
+{"call": 29687, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.2107043266296387, "best_so_far": 0.09763296693563461}
+{"call": 29688, "smiles": "Cc1noc(-c2cccc(C(=O)NC3(C)CCCC3)c2)n1", "score": -1.2296459674835205, "best_so_far": 0.09763296693563461}
+{"call": 29689, "smiles": "Cc1cc(Cl)cc(C)c1NC(=O)COC1CC[NH+](C)CC1", "score": -1.0050417184829712, "best_so_far": 0.09763296693563461}
+{"call": 29690, "smiles": "CCn1c(C)nnc1C1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.0264729261398315, "best_so_far": 0.09763296693563461}
+{"call": 29691, "smiles": "Cn1cc2c(n1)CCN(C(=O)NCc1cccc(Br)c1)C2", "score": -0.8337765336036682, "best_so_far": 0.09763296693563461}
+{"call": 29692, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)[nH]n3)n2)cc1", "score": -1.0774577856063843, "best_so_far": 0.09763296693563461}
+{"call": 29693, "smiles": "CC(C)([NH3+])CC(=O)NC1CC[NH+](Cc2ccccc2)CC1", "score": -1.6047840118408203, "best_so_far": 0.09763296693563461}
+{"call": 29694, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.1566357612609863, "best_so_far": 0.09763296693563461}
+{"call": 29695, "smiles": "CCCCC(=O)N[C@H]1CCCCN1C(=O)c1ccc(F)cc1", "score": -1.3356304168701172, "best_so_far": 0.09763296693563461}
+{"call": 29696, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.2927100658416748, "best_so_far": 0.09763296693563461}
+{"call": 29697, "smiles": "CC(C)[C@@H](C)C(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -0.8939658403396606, "best_so_far": 0.09763296693563461}
+{"call": 29698, "smiles": "Cc1ccc(NC(=O)NC[C@@H]2CCCCO2)cn1", "score": -1.6511056423187256, "best_so_far": 0.09763296693563461}
+{"call": 29699, "smiles": "Cc1ccc(COc2nc(-c3ccc(F)cc3C)no2)cc1", "score": -1.1565048694610596, "best_so_far": 0.09763296693563461}
+{"call": 29700, "smiles": "Cc1nc(C[NH2+][C@@H]2CCN(c3ccc(Br)cc3)C2=O)cs1", "score": -0.8857376575469971, "best_so_far": 0.09763296693563461}
+{"call": 29701, "smiles": "Cc1ccc(CC(=O)NC[C@@H]2CCCO2)c(C)c1", "score": -1.6161444187164307, "best_so_far": 0.09763296693563461}
+{"call": 29702, "smiles": "Fc1ccc(-c2nc(CNc3ccc(Cl)cc3F)no2)cc1", "score": -0.7194429636001587, "best_so_far": 0.09763296693563461}
+{"call": 29703, "smiles": "Cc1ccc(C(=O)NC2(C)CCN(c3ccccc3)CC2)cn1", "score": -1.2254585027694702, "best_so_far": 0.09763296693563461}
+{"call": 29704, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2cccc(Br)c2)n[nH]1", "score": -1.119713306427002, "best_so_far": 0.09763296693563461}
+{"call": 29705, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.8686125874519348, "best_so_far": 0.09763296693563461}
+{"call": 29706, "smiles": "CC(C)(C)C(=O)N1CCCC[C@@H]1C(=O)NC1CCCC1", "score": -1.2280787229537964, "best_so_far": 0.09763296693563461}
+{"call": 29707, "smiles": "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "score": -1.5507763624191284, "best_so_far": 0.09763296693563461}
+{"call": 29708, "smiles": "NC(=O)c1cccc(NC(=O)c2cc3c(s2)CCC3)c1", "score": -1.1122125387191772, "best_so_far": 0.09763296693563461}
+{"call": 29709, "smiles": "O=C(NCc1ccc(F)cc1)N1CCCC2(CCCC2)C1", "score": -1.5027967691421509, "best_so_far": 0.09763296693563461}
+{"call": 29710, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCOC2(CCCC2)C1", "score": -1.5145833492279053, "best_so_far": 0.09763296693563461}
+{"call": 29711, "smiles": "Oc1ccccc1COc1ccc(-c2nc3ccccc3o2)cc1", "score": -1.1139541864395142, "best_so_far": 0.09763296693563461}
+{"call": 29712, "smiles": "C[C@@H]1CN(Cc2cccc(F)c2)CC[NH+]1Cc1ccccc1", "score": -1.3740586042404175, "best_so_far": 0.09763296693563461}
+{"call": 29713, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3425744771957397, "best_so_far": 0.09763296693563461}
+{"call": 29714, "smiles": "Fc1cc(Cl)ccc1OCc1nc(-c2ccc(Cl)cc2)no1", "score": -0.770431399345398, "best_so_far": 0.09763296693563461}
+{"call": 29715, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccsc2)CC1", "score": -1.069860816001892, "best_so_far": 0.09763296693563461}
+{"call": 29716, "smiles": "Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", "score": -1.2068911790847778, "best_so_far": 0.09763296693563461}
+{"call": 29717, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1766576766967773, "best_so_far": 0.09763296693563461}
+{"call": 29718, "smiles": "Cc1nn(C)c(C)c1C(=O)NC[C@@H](O)c1ccc(F)cc1", "score": -0.7853458523750305, "best_so_far": 0.09763296693563461}
+{"call": 29719, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.361317753791809, "best_so_far": 0.09763296693563461}
+{"call": 29720, "smiles": "O=C(c1ccc(F)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.147180438041687, "best_so_far": 0.09763296693563461}
+{"call": 29721, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1942309141159058, "best_so_far": 0.09763296693563461}
+{"call": 29722, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1464121341705322, "best_so_far": 0.09763296693563461}
+{"call": 29723, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3319913148880005, "best_so_far": 0.09763296693563461}
+{"call": 29724, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.830775797367096, "best_so_far": 0.09763296693563461}
+{"call": 29725, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)c(F)c2)CC1", "score": -0.9032794237136841, "best_so_far": 0.09763296693563461}
+{"call": 29726, "smiles": "CC(C)(C)C(=O)N1CCC[C@@H](C(=O)NC2CCCC2)C1", "score": -1.2419416904449463, "best_so_far": 0.09763296693563461}
+{"call": 29727, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(C)c1", "score": -1.1866347789764404, "best_so_far": 0.09763296693563461}
+{"call": 29728, "smiles": "O=C(CC1CCCCC1)N[C@H]1CCCO[C@@H]1c1ccccc1Cl", "score": -1.328294038772583, "best_so_far": 0.09763296693563461}
+{"call": 29729, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "score": -1.103010654449463, "best_so_far": 0.09763296693563461}
+{"call": 29730, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.5310993194580078, "best_so_far": 0.09763296693563461}
+{"call": 29731, "smiles": "Cc1nc(-c2ccc(CNc3ccc(Cl)cc3)cc2Cl)no1", "score": -0.7922306060791016, "best_so_far": 0.09763296693563461}
+{"call": 29732, "smiles": "Fc1ccc(CNc2cccc(-c3nc4ccccc4o3)c2)cc1", "score": -1.0271300077438354, "best_so_far": 0.09763296693563461}
+{"call": 29733, "smiles": "Nc1cc(F)ccc1NCc1noc(-c2ccc(Cl)cc2)n1", "score": -0.7412770390510559, "best_so_far": 0.09763296693563461}
+{"call": 29734, "smiles": "Fc1ccc(CNc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1", "score": -0.935055136680603, "best_so_far": 0.09763296693563461}
+{"call": 29735, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(C)c1", "score": -1.1099077463150024, "best_so_far": 0.09763296693563461}
+{"call": 29736, "smiles": "Cc1ccc(OCc2nc(-c3ccc(C)cc3F)no2)cc1", "score": -1.0371990203857422, "best_so_far": 0.09763296693563461}
+{"call": 29737, "smiles": "Fc1ccc(-c2noc(COc3ccc(Br)cc3Cl)n2)cc1", "score": -0.7503703236579895, "best_so_far": 0.09763296693563461}
+{"call": 29738, "smiles": "Cc1ccc(N)c(-c2nc(COc3ccc(F)cc3)no2)c1", "score": -0.9757999181747437, "best_so_far": 0.09763296693563461}
+{"call": 29739, "smiles": "COC(=O)c1ccc(NC(=O)c2ccccn2)cc1", "score": -1.5843474864959717, "best_so_far": 0.09763296693563461}
+{"call": 29740, "smiles": "Cc1nn(C)c(C)c1NC(=O)c1ccc(C(N)=O)cc1", "score": -0.7933659553527832, "best_so_far": 0.09763296693563461}
+{"call": 29741, "smiles": "Cc1cc(NC(=O)c2ccc(C(N)=O)cc2)c(C)n1C", "score": -0.929436981678009, "best_so_far": 0.09763296693563461}
+{"call": 29742, "smiles": "Cc1nn(C)c(C)c1NC(=O)c1ccc(C(N)=O)cc1", "score": -0.7933700084686279, "best_so_far": 0.09763296693563461}
+{"call": 29743, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.7580996155738831, "best_so_far": 0.09763296693563461}
+{"call": 29744, "smiles": "O=C(N[C@H]1CC12CCC2)N1CCC([NH+]2CCCCC2)CC1", "score": -1.2712135314941406, "best_so_far": 0.09763296693563461}
+{"call": 29745, "smiles": "O=C(Nc1cc(Br)ccc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.7390698194503784, "best_so_far": 0.09763296693563461}
+{"call": 29746, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.8998187184333801, "best_so_far": 0.09763296693563461}
+{"call": 29747, "smiles": "Cn1cc(NC(=O)[C@H]2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.155845046043396, "best_so_far": 0.09763296693563461}
+{"call": 29748, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8997193574905396, "best_so_far": 0.09763296693563461}
+{"call": 29749, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Br)c1", "score": -0.9408429265022278, "best_so_far": 0.09763296693563461}
+{"call": 29750, "smiles": "Cc1cc(NC(=O)[C@@H]2CCC[C@H]2c2ccc(Br)cc2)no1", "score": -1.1196976900100708, "best_so_far": 0.09763296693563461}
+{"call": 29751, "smiles": "O[C@H]1CCCC[C@H]([NH2+]Cc2csc(-c3ccc(Br)cc3)n2)C1", "score": -0.9606654047966003, "best_so_far": 0.09763296693563461}
+{"call": 29752, "smiles": "Brc1ccc(-c2cc(C[NH2+][C@H]3CC34CCOCC4)on2)cc1", "score": -1.2144882678985596, "best_so_far": 0.09763296693563461}
+{"call": 29753, "smiles": "Cc1nc(C[NH2+][C@@H]2CCN(c3ccc(Br)cc3)C2=O)cs1", "score": -0.8826308846473694, "best_so_far": 0.09763296693563461}
+{"call": 29754, "smiles": "CC1(C)CC(c2nc(COc3ccc(F)cc3)no2)C1", "score": -1.2845770120620728, "best_so_far": 0.09763296693563461}
+{"call": 29755, "smiles": "CC[C@H](C)C(=O)N1CCC(NC(=O)c2ccccc2F)CC1", "score": -1.0073541402816772, "best_so_far": 0.09763296693563461}
+{"call": 29756, "smiles": "CC[C@@H](C)C(=O)NC1CCN(C(=O)c2ccccc2F)CC1", "score": -1.0642327070236206, "best_so_far": 0.09763296693563461}
+{"call": 29757, "smiles": "O=C(Nc1ccccc1Cl)NC1CC[NH+](CCO)CC1", "score": -1.4986423254013062, "best_so_far": 0.09763296693563461}
+{"call": 29758, "smiles": "CC[C@H](C)C(=O)N1CCC(C(=O)Nc2ccccc2F)CC1", "score": -1.0038813352584839, "best_so_far": 0.09763296693563461}
+{"call": 29759, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.179969310760498, "best_so_far": 0.09763296693563461}
+{"call": 29760, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9998690485954285, "best_so_far": 0.09763296693563461}
+{"call": 29761, "smiles": "CC(=O)N1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1", "score": -0.9895988702774048, "best_so_far": 0.09763296693563461}
+{"call": 29762, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9591289758682251, "best_so_far": 0.09763296693563461}
+{"call": 29763, "smiles": "Cc1ccc(F)cc1NC(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -0.9782893061637878, "best_so_far": 0.09763296693563461}
+{"call": 29764, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8743404150009155, "best_so_far": 0.09763296693563461}
+{"call": 29765, "smiles": "Cc1ccc(Cl)c(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c1", "score": -0.8871886730194092, "best_so_far": 0.09763296693563461}
+{"call": 29766, "smiles": "Nc1ccc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c(F)c1", "score": -0.9064748287200928, "best_so_far": 0.09763296693563461}
+{"call": 29767, "smiles": "Cc1ccc(NCc2nc(-c3ccc(I)cc3)no2)c(C)c1", "score": -0.9120975732803345, "best_so_far": 0.09763296693563461}
+{"call": 29768, "smiles": "Cc1ccc(NCc2nc(-c3ccc(F)cc3)no2)c(F)c1", "score": -0.9735192060470581, "best_so_far": 0.09763296693563461}
+{"call": 29769, "smiles": "Cc1ccc(NCc2noc(-c3ccc(F)cc3)n2)c(C)c1", "score": -0.920116662979126, "best_so_far": 0.09763296693563461}
+{"call": 29770, "smiles": "Fc1ccc(-c2noc(CNc3ccc(F)cc3Br)n2)cc1", "score": -0.7359627485275269, "best_so_far": 0.09763296693563461}
+{"call": 29771, "smiles": "Fc1ccc(CSc2nnc(-c3ccc(Br)cc3)o2)c(F)c1", "score": -0.6785876750946045, "best_so_far": 0.09763296693563461}
+{"call": 29772, "smiles": "Fc1ccc(SCc2noc(-c3ccc(F)cc3F)n2)cc1", "score": -0.7086191773414612, "best_so_far": 0.09763296693563461}
+{"call": 29773, "smiles": "Oc1ccc(-c2nnc(SCc3ccc(F)cc3Cl)o2)cc1", "score": -0.8120692372322083, "best_so_far": 0.09763296693563461}
+{"call": 29774, "smiles": "Cc1cc(F)ccc1-c1nc(COc2ccc(Cl)cc2)no1", "score": -0.8918877840042114, "best_so_far": 0.09763296693563461}
+{"call": 29775, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.8299160003662109, "best_so_far": 0.09763296693563461}
+{"call": 29776, "smiles": "Cc1ccc(C)c(NC(=O)N2CCC[C@H]([NH+]3CCCCC3)C2)c1", "score": -1.1527283191680908, "best_so_far": 0.09763296693563461}
+{"call": 29777, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.8307173252105713, "best_so_far": 0.09763296693563461}
+{"call": 29778, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.8820906281471252, "best_so_far": 0.09763296693563461}
+{"call": 29779, "smiles": "Cc1nc(-c2ccc(NCc3ccc(O)cc3)cc2Cl)no1", "score": -0.9625945687294006, "best_so_far": 0.09763296693563461}
+{"call": 29780, "smiles": "Cc1nc(-c2ccc(NCc3ccc(F)cc3)c(Cl)c2)no1", "score": -0.8198838829994202, "best_so_far": 0.09763296693563461}
+{"call": 29781, "smiles": "Cc1nc(-c2ccc(NCc3ccc(Br)cc3)cc2N)no1", "score": -0.8474814891815186, "best_so_far": 0.09763296693563461}
+{"call": 29782, "smiles": "Cc1nc(-c2ccc(NCc3ccc(Br)cc3)cc2F)no1", "score": -0.8291842341423035, "best_so_far": 0.09763296693563461}
+{"call": 29783, "smiles": "Cc1nn(C)c(C)c1NC(=O)c1ccc(C(N)=O)cc1", "score": -0.7926943302154541, "best_so_far": 0.09763296693563461}
+{"call": 29784, "smiles": "Cc1nn(C)c(C)c1NC(=O)c1ccc(C(N)=O)cc1", "score": -0.7927979826927185, "best_so_far": 0.09763296693563461}
+{"call": 29785, "smiles": "CC(=O)c1ccc(C(=O)Nc2c(C)nn(C)c2C)cc1", "score": -0.8257699608802795, "best_so_far": 0.09763296693563461}
+{"call": 29786, "smiles": "Cc1nn(C)c(C)c1NC(=O)c1ccc(C(N)=O)cc1", "score": -0.7925715446472168, "best_so_far": 0.09763296693563461}
+{"call": 29787, "smiles": "CC(=O)c1ccc(C(=O)Nc2c(C)nn(C)c2C)cc1", "score": -0.7974923253059387, "best_so_far": 0.09763296693563461}
+{"call": 29788, "smiles": "Cc1nn(C)c(C)c1NC(=O)c1ccc(C(N)=O)cc1", "score": -0.7925755977630615, "best_so_far": 0.09763296693563461}
+{"call": 29789, "smiles": "Cc1nn(C)c(C)c1NC(=O)c1ccc(C(N)=O)cc1", "score": -0.7924054265022278, "best_so_far": 0.09763296693563461}
+{"call": 29790, "smiles": "Cc1ccc(C#N)cc1NC(=O)c1ccc(C(N)=O)cc1", "score": -1.2132136821746826, "best_so_far": 0.09763296693563461}
+{"call": 29791, "smiles": "Cc1ccc(C[NH2+][C@H]2CCN(c3ccc(Cl)cc3)C2=O)s1", "score": -1.0236220359802246, "best_so_far": 0.09763296693563461}
+{"call": 29792, "smiles": "Cc1ccc(C[NH2+][C@@H]2CCN(c3ccc(Cl)cc3)C2=O)s1", "score": -0.9255398511886597, "best_so_far": 0.09763296693563461}
+{"call": 29793, "smiles": "Cc1nc(C[NH2+][C@H]2CCN(c3ccc(Cl)cc3)C2=O)cs1", "score": -0.9050214886665344, "best_so_far": 0.09763296693563461}
+{"call": 29794, "smiles": "Cc1ccc(C[NH2+][C@@H]2CCN(c3ccc(Cl)cc3)C2=O)s1", "score": -0.9031621813774109, "best_so_far": 0.09763296693563461}
+{"call": 29795, "smiles": "Nc1ncccc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.8161365389823914, "best_so_far": 0.09763296693563461}
+{"call": 29796, "smiles": "O=C(c1cc(F)ccc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.1406773328781128, "best_so_far": 0.09763296693563461}
+{"call": 29797, "smiles": "CN1CCN(c2ccc(NCc3ccc(N)cc3)cc2)CC1", "score": -1.3050222396850586, "best_so_far": 0.09763296693563461}
+{"call": 29798, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.302794337272644, "best_so_far": 0.09763296693563461}
+{"call": 29799, "smiles": "O=C([C@H]1C[C@H]1C1CCOCC1)N1CC[NH+](CC2CCCC2)CC1", "score": -1.2163902521133423, "best_so_far": 0.09763296693563461}
+{"call": 29800, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n1", "score": -1.0082546472549438, "best_so_far": 0.09763296693563461}
+{"call": 29801, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1022957563400269, "best_so_far": 0.09763296693563461}
+{"call": 29802, "smiles": "Cc1ccc(NCC(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.3684321641921997, "best_so_far": 0.09763296693563461}
+{"call": 29803, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCCC2)C1)c1cc2ccccc2[nH]1", "score": -1.1140247583389282, "best_so_far": 0.09763296693563461}
+{"call": 29804, "smiles": "Brc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.098352313041687, "best_so_far": 0.09763296693563461}
+{"call": 29805, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0135350227355957, "best_so_far": 0.09763296693563461}
+{"call": 29806, "smiles": "Cc1ccccc1CC(=O)NC1CCN(c2ccccc2)CC1", "score": -1.3412809371948242, "best_so_far": 0.09763296693563461}
+{"call": 29807, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.5281161069869995, "best_so_far": 0.09763296693563461}
+{"call": 29808, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CCc3ccccc3)CC2)cc1", "score": -1.4383658170700073, "best_so_far": 0.09763296693563461}
+{"call": 29809, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1", "score": -1.026929259300232, "best_so_far": 0.09763296693563461}
+{"call": 29810, "smiles": "C[C@@H]1CN(c2ccc(CNc3ccccc3)cc2)C[C@@H](C)O1", "score": -1.50375235080719, "best_so_far": 0.09763296693563461}
+{"call": 29811, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "score": -0.986392617225647, "best_so_far": 0.09763296693563461}
+{"call": 29812, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2479575872421265, "best_so_far": 0.09763296693563461}
+{"call": 29813, "smiles": "Cc1cc([NH3+])ccc1NC(=O)[C@H]1CCC[NH+](C2CCCCC2)C1", "score": -1.0482958555221558, "best_so_far": 0.09763296693563461}
+{"call": 29814, "smiles": "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.2517551183700562, "best_so_far": 0.09763296693563461}
+{"call": 29815, "smiles": "Cc1ccc(NCc2nc(-c3ccccc3Cl)no2)c(Cl)c1", "score": -0.815464437007904, "best_so_far": 0.09763296693563461}
+{"call": 29816, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cc1", "score": -1.5745097398757935, "best_so_far": 0.09763296693563461}
+{"call": 29817, "smiles": "Cc1cc(C(=O)NCCc2ccc3c(c2)OCO3)c(C)o1", "score": -1.2615721225738525, "best_so_far": 0.09763296693563461}
+{"call": 29818, "smiles": "O=C1OCC(Cc2ccc(F)cc2)N1Cc1ccccc1", "score": -1.517741084098816, "best_so_far": 0.09763296693563461}
+{"call": 29819, "smiles": "O=C(c1ccncc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8861966133117676, "best_so_far": 0.09763296693563461}
+{"call": 29820, "smiles": "O=C(Nc1ccccn1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.9788389801979065, "best_so_far": 0.09763296693563461}
+{"call": 29821, "smiles": "Nc1ccccc1-c1ccc(C(=O)Nc2ccc(S)cc2)cc1", "score": -1.063000202178955, "best_so_far": 0.09763296693563461}
+{"call": 29822, "smiles": "Cc1ccc(Cl)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1", "score": -1.008690357208252, "best_so_far": 0.09763296693563461}
+{"call": 29823, "smiles": "COc1ccccc1N1CCN(C(=O)c2ccc(C)cc2)CC1", "score": -1.1337721347808838, "best_so_far": 0.09763296693563461}
+{"call": 29824, "smiles": "C[C@H]1CN(C(=O)C(=O)NCc2ccc(I)cc2)CCS1", "score": -1.0427528619766235, "best_so_far": 0.09763296693563461}
+{"call": 29825, "smiles": "O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)NC1CCCCC1", "score": -1.2826228141784668, "best_so_far": 0.09763296693563461}
+{"call": 29826, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.138419270515442, "best_so_far": 0.09763296693563461}
+{"call": 29827, "smiles": "Cc1ccc2sc(C(=O)NCc3ccc(O)cc3)cc2c1", "score": -1.1126383543014526, "best_so_far": 0.09763296693563461}
+{"call": 29828, "smiles": "Cc1cc2c(s1)CCN(C(=O)NCc1ccc(Br)cc1)C2", "score": -0.812843918800354, "best_so_far": 0.09763296693563461}
+{"call": 29829, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)nc3)cc2s1", "score": -0.7886955738067627, "best_so_far": 0.09763296693563461}
+{"call": 29830, "smiles": "CC(=O)NC[C@@H]1CCCC[NH+]1Cc1ccccc1", "score": -1.6596487760543823, "best_so_far": 0.09763296693563461}
+{"call": 29831, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8308283686637878, "best_so_far": 0.09763296693563461}
+{"call": 29832, "smiles": "N#Cc1ccc(NC(=O)c2csc(C3CCCCC3)n2)cn1", "score": -0.928246021270752, "best_so_far": 0.09763296693563461}
+{"call": 29833, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7310317754745483, "best_so_far": 0.09763296693563461}
+{"call": 29834, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.0578136444091797, "best_so_far": 0.09763296693563461}
+{"call": 29835, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.4192581176757812, "best_so_far": 0.09763296693563461}
+{"call": 29836, "smiles": "COc1ccc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.110114574432373, "best_so_far": 0.09763296693563461}
+{"call": 29837, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.2359743118286133, "best_so_far": 0.09763296693563461}
+{"call": 29838, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)c2ccc(-c3ccccc3F)cc2)C1", "score": -1.0225247144699097, "best_so_far": 0.09763296693563461}
+{"call": 29839, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.2280865907669067, "best_so_far": 0.09763296693563461}
+{"call": 29840, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0489072799682617, "best_so_far": 0.09763296693563461}
+{"call": 29841, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(O)cc1O", "score": -1.2730594873428345, "best_so_far": 0.09763296693563461}
+{"call": 29842, "smiles": "Cc1ccc(C(=O)N2CCC(Nc3ccccc3)CC2)c(Cl)c1", "score": -1.1065903902053833, "best_so_far": 0.09763296693563461}
+{"call": 29843, "smiles": "CC(=O)NC1CCN(C(=O)Cc2ccc(Br)cc2)CC1", "score": -1.426284909248352, "best_so_far": 0.09763296693563461}
+{"call": 29844, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.114775538444519, "best_so_far": 0.09763296693563461}
+{"call": 29845, "smiles": "CC(C)(C)C(=O)Nc1ccc(CN2CCCC2=O)cc1", "score": -1.568196415901184, "best_so_far": 0.09763296693563461}
+{"call": 29846, "smiles": "Nc1cc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1457098722457886, "best_so_far": 0.09763296693563461}
+{"call": 29847, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.096551775932312, "best_so_far": 0.09763296693563461}
+{"call": 29848, "smiles": "Cc1cccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)c1", "score": -1.2428876161575317, "best_so_far": 0.09763296693563461}
+{"call": 29849, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F", "score": -1.0368118286132812, "best_so_far": 0.09763296693563461}
+{"call": 29850, "smiles": "Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)c1", "score": -1.228631615638733, "best_so_far": 0.09763296693563461}
+{"call": 29851, "smiles": "CC(Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.4240236282348633, "best_so_far": 0.09763296693563461}
+{"call": 29852, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1480443477630615, "best_so_far": 0.09763296693563461}
+{"call": 29853, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0334571599960327, "best_so_far": 0.09763296693563461}
+{"call": 29854, "smiles": "Cc1cc(O)nc(N2CCC(OCc3ccccc3)CC2)n1", "score": -1.2226536273956299, "best_so_far": 0.09763296693563461}
+{"call": 29855, "smiles": "CC1CC=C(C(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1", "score": -0.788948118686676, "best_so_far": 0.09763296693563461}
+{"call": 29856, "smiles": "O=C([C@H]1CCCC[C@@H]1O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.1886159181594849, "best_so_far": 0.09763296693563461}
+{"call": 29857, "smiles": "CN1CCCC[C@@H]1C(=O)N1CCN(Cc2ccc(N)cc2)CC1", "score": -1.0086764097213745, "best_so_far": 0.09763296693563461}
+{"call": 29858, "smiles": "C[C@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0946933031082153, "best_so_far": 0.09763296693563461}
+{"call": 29859, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCCCC1", "score": -0.973412275314331, "best_so_far": 0.09763296693563461}
+{"call": 29860, "smiles": "Cc1ccc(C(=O)Nc2ccc(C3CCCCC3)cc2)c(N)c1", "score": -1.0454472303390503, "best_so_far": 0.09763296693563461}
+{"call": 29861, "smiles": "Cc1ccc(NC(=O)c2cccc(C3CCCCC3)c2)c(F)c1", "score": -1.007197618484497, "best_so_far": 0.09763296693563461}
+{"call": 29862, "smiles": "CN1CC[C@H](NC(=O)c2ccc(C3CCCCC3)cc2)C1=O", "score": -1.0982108116149902, "best_so_far": 0.09763296693563461}
+{"call": 29863, "smiles": "O=C(NCc1cc2cc(Cl)ccc2o1)c1cccc(F)c1", "score": -1.039193868637085, "best_so_far": 0.09763296693563461}
+{"call": 29864, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2[nH]1", "score": -0.9394485354423523, "best_so_far": 0.09763296693563461}
+{"call": 29865, "smiles": "O=C(NCc1ccc(Cl)nc1)c1cc2ccc(F)cc2s1", "score": -0.7332972288131714, "best_so_far": 0.09763296693563461}
+{"call": 29866, "smiles": "Cn1cc2c(n1)CCN(C(=O)NCc1ccc(Br)cc1)C2", "score": -0.8538287281990051, "best_so_far": 0.09763296693563461}
+{"call": 29867, "smiles": "CC(C)[S+]([O-])CCC(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.7609657049179077, "best_so_far": 0.09763296693563461}
+{"call": 29868, "smiles": "O=C(O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -1.4040340185165405, "best_so_far": 0.09763296693563461}
+{"call": 29869, "smiles": "CN1CCCCC1C(=O)N1CCN(Cc2cccc(Br)c2)CC1", "score": -0.9144814014434814, "best_so_far": 0.09763296693563461}
+{"call": 29870, "smiles": "CN(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)C1CCCCC1", "score": -0.8977309465408325, "best_so_far": 0.09763296693563461}
+{"call": 29871, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCC2(CCOCC2)C1", "score": -1.4642627239227295, "best_so_far": 0.09763296693563461}
+{"call": 29872, "smiles": "Cn1cc2c(n1)CN(C(=O)NCc1ccc(Cl)cc1)CC2", "score": -0.866161048412323, "best_so_far": 0.09763296693563461}
+{"call": 29873, "smiles": "Cc1ccc(CNC(=O)N2CCc3sc(C)nc3C2)cc1", "score": -0.7980446219444275, "best_so_far": 0.09763296693563461}
+{"call": 29874, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cc1", "score": -1.5757685899734497, "best_so_far": 0.09763296693563461}
+{"call": 29875, "smiles": "O=C(N[C@H]1CCN(C2CCCCC2)C1=O)c1ccc(Cl)cc1", "score": -0.9627398252487183, "best_so_far": 0.09763296693563461}
+{"call": 29876, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(C2CCCCC2)cc1", "score": -0.7895556688308716, "best_so_far": 0.09763296693563461}
+{"call": 29877, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.9662169218063354, "best_so_far": 0.09763296693563461}
+{"call": 29878, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(F)c1", "score": -1.0394569635391235, "best_so_far": 0.09763296693563461}
+{"call": 29879, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9608528017997742, "best_so_far": 0.09763296693563461}
+{"call": 29880, "smiles": "Nc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(F)c1", "score": -0.9841705560684204, "best_so_far": 0.09763296693563461}
+{"call": 29881, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.9672686457633972, "best_so_far": 0.09763296693563461}
+{"call": 29882, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.9679654836654663, "best_so_far": 0.09763296693563461}
+{"call": 29883, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0541365146636963, "best_so_far": 0.09763296693563461}
+{"call": 29884, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.7403674125671387, "best_so_far": 0.09763296693563461}
+{"call": 29885, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.80584716796875, "best_so_far": 0.09763296693563461}
+{"call": 29886, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CC[NH+]2CCCCC2)CC1", "score": -1.4929869174957275, "best_so_far": 0.09763296693563461}
+{"call": 29887, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8997774720191956, "best_so_far": 0.09763296693563461}
+{"call": 29888, "smiles": "O=C(N[C@@H]1CC12CC[NH2+]CC2)c1ccc(-c2ccccc2)cc1", "score": -1.3323191404342651, "best_so_far": 0.09763296693563461}
+{"call": 29889, "smiles": "CCc1ccc(NC(=O)c2ccc3c(c2)CCCC3=O)cc1", "score": -1.0433181524276733, "best_so_far": 0.09763296693563461}
+{"call": 29890, "smiles": "Cc1noc(-c2ccc(C(=O)Nc3n[nH]c(C)n3)cc2)n1", "score": -0.8481088280677795, "best_so_far": 0.09763296693563461}
+{"call": 29891, "smiles": "O=C(NCc1cc2ccc(Br)cc2[nH]1)c1ccc(F)cc1", "score": -0.9298661947250366, "best_so_far": 0.09763296693563461}
+{"call": 29892, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2o1", "score": -1.0405699014663696, "best_so_far": 0.09763296693563461}
+{"call": 29893, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Br)cc3o2)cn1", "score": -0.978447437286377, "best_so_far": 0.09763296693563461}
+{"call": 29894, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(I)cc3)[nH]c2c1", "score": -0.9777660369873047, "best_so_far": 0.09763296693563461}
+{"call": 29895, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.7097911834716797, "best_so_far": 0.09763296693563461}
+{"call": 29896, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8151007890701294, "best_so_far": 0.09763296693563461}
+{"call": 29897, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8075659871101379, "best_so_far": 0.09763296693563461}
+{"call": 29898, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)CN=C(O)C(C)C)CC2)cc1", "score": -0.9346874356269836, "best_so_far": 0.09763296693563461}
+{"call": 29899, "smiles": "CC(C)[S+]([O-])CCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.8657721877098083, "best_so_far": 0.09763296693563461}
+{"call": 29900, "smiles": "C[C@@H](CCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)[O-]", "score": -0.8707573413848877, "best_so_far": 0.09763296693563461}
+{"call": 29901, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)CCS(=O)(=O)Cl)CC2)cc1", "score": -1.1141217947006226, "best_so_far": 0.09763296693563461}
+{"call": 29902, "smiles": "O=C(CCS(=O)(=O)[O-])N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.2172454595565796, "best_so_far": 0.09763296693563461}
+{"call": 29903, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(C3CCOCC3)cc2)c1", "score": -1.2767006158828735, "best_so_far": 0.09763296693563461}
+{"call": 29904, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(C2CCOCC2)cc1", "score": -1.0181565284729004, "best_so_far": 0.09763296693563461}
+{"call": 29905, "smiles": "Cc1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)c(C)c1", "score": -1.1835136413574219, "best_so_far": 0.09763296693563461}
+{"call": 29906, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(C2CCOCC2)cc1", "score": -1.1839900016784668, "best_so_far": 0.09763296693563461}
+{"call": 29907, "smiles": "Cn1cc2c(n1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -1.0175493955612183, "best_so_far": 0.09763296693563461}
+{"call": 29908, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -0.8215065002441406, "best_so_far": 0.09763296693563461}
+{"call": 29909, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -0.7390822768211365, "best_so_far": 0.09763296693563461}
+{"call": 29910, "smiles": "Cc1nc2c(o1)CCN(C(=O)NCc1ccc(O)cc1)C2", "score": -1.0879710912704468, "best_so_far": 0.09763296693563461}
+{"call": 29911, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8074009418487549, "best_so_far": 0.09763296693563461}
+{"call": 29912, "smiles": "CC(C)C(O)=NCC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.861251950263977, "best_so_far": 0.09763296693563461}
+{"call": 29913, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8021520972251892, "best_so_far": 0.09763296693563461}
+{"call": 29914, "smiles": "CC(N)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.7788693904876709, "best_so_far": 0.09763296693563461}
+{"call": 29915, "smiles": "Cc1noc(-c2ccc(C(=O)Nc3nnc(C)[nH]3)cc2)n1", "score": -0.8498061299324036, "best_so_far": 0.09763296693563461}
+{"call": 29916, "smiles": "Cc1noc(-c2ccc(C(=O)Nc3n[nH]c(C)n3)cc2)n1", "score": -0.8471317291259766, "best_so_far": 0.09763296693563461}
+{"call": 29917, "smiles": "Cc1noc(-c2ccc(C(=O)Nc3nnc(C)s3)cc2)n1", "score": -0.7771686911582947, "best_so_far": 0.09763296693563461}
+{"call": 29918, "smiles": "Cc1noc(-c2ccc(C(=O)Nc3cnn(C)c3)cc2)n1", "score": -1.1011046171188354, "best_so_far": 0.09763296693563461}
+{"call": 29919, "smiles": "O=C(NCc1ccc(I)cc1)N1CCOC2(CCCC2)C1", "score": -1.4283831119537354, "best_so_far": 0.09763296693563461}
+{"call": 29920, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(O)cc1)CC2", "score": -0.8690459728240967, "best_so_far": 0.09763296693563461}
+{"call": 29921, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCOC2(CCCC2)C1", "score": -1.5143240690231323, "best_so_far": 0.09763296693563461}
+{"call": 29922, "smiles": "Cn1ncc2c1CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -0.8990437388420105, "best_so_far": 0.09763296693563461}
+{"call": 29923, "smiles": "C[C@H]1CCCC[NH+](Cc2nc(Cc3ccc(Cl)cc3)no2)C1", "score": -1.1090993881225586, "best_so_far": 0.09763296693563461}
+{"call": 29924, "smiles": "Cn1ccc(NC(=O)N2CC[C@@](C)([NH+]3CCCCC3)C2)n1", "score": -1.283745288848877, "best_so_far": 0.09763296693563461}
+{"call": 29925, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CC(c2ccc(F)cc2)C1", "score": -1.1755586862564087, "best_so_far": 0.09763296693563461}
+{"call": 29926, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(O)c2)CC1", "score": -0.8540734648704529, "best_so_far": 0.09763296693563461}
+{"call": 29927, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -1.0499095916748047, "best_so_far": 0.09763296693563461}
+{"call": 29928, "smiles": "C[NH+]1CCCC[C@H](C(=O)Nc2cccc(-c3ccccc3)n2)C1", "score": -1.2176449298858643, "best_so_far": 0.09763296693563461}
+{"call": 29929, "smiles": "Cn1ccc(NC(=O)C2(c3ccc(Br)cc3)CCCC2)n1", "score": -1.2441478967666626, "best_so_far": 0.09763296693563461}
+{"call": 29930, "smiles": "CCCCC(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.1836491823196411, "best_so_far": 0.09763296693563461}
+{"call": 29931, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1941931247711182, "best_so_far": 0.09763296693563461}
+{"call": 29932, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1492815017700195, "best_so_far": 0.09763296693563461}
+{"call": 29933, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.1814675331115723, "best_so_far": 0.09763296693563461}
+{"call": 29934, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3225374221801758, "best_so_far": 0.09763296693563461}
+{"call": 29935, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846209526062012, "best_so_far": 0.09763296693563461}
+{"call": 29936, "smiles": "c1ccc(CNc2nc3ccccc3nc2-c2ccccc2)cc1", "score": -0.9621887803077698, "best_so_far": 0.09763296693563461}
+{"call": 29937, "smiles": "Cn1cc([C@@H]2CCC[C@H]2NC(=O)Cc2ccccc2)cn1", "score": -1.393235445022583, "best_so_far": 0.09763296693563461}
+{"call": 29938, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3ccn(C)n3)cs2)cc1", "score": -0.9654897451400757, "best_so_far": 0.09763296693563461}
+{"call": 29939, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -0.9991956949234009, "best_so_far": 0.09763296693563461}
+{"call": 29940, "smiles": "CC(C)[NH+]1CCN([C@@H]2CCCN(C(=O)c3ccccc3)C2)CC1", "score": -1.0528336763381958, "best_so_far": 0.09763296693563461}
+{"call": 29941, "smiles": "C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1F", "score": -1.0762115716934204, "best_so_far": 0.09763296693563461}
+{"call": 29942, "smiles": "Cc1ccc(C(=O)N2CCC([NH+]3CCc4ccc(Cl)cc4C3)CC2)cc1", "score": -0.5360550284385681, "best_so_far": 0.09763296693563461}
+{"call": 29943, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)c1", "score": -1.0727418661117554, "best_so_far": 0.09763296693563461}
+{"call": 29944, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1C(=O)N1CCOCC1", "score": -1.0624308586120605, "best_so_far": 0.09763296693563461}
+{"call": 29945, "smiles": "Cc1csc(C(=O)Nc2nnc(-c3ccc(O)cc3)s2)c1", "score": -0.9026546478271484, "best_so_far": 0.09763296693563461}
+{"call": 29946, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(C)cc3)CC2)cc1", "score": -1.4851986169815063, "best_so_far": 0.09763296693563461}
+{"call": 29947, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(C)n1", "score": -1.16311776638031, "best_so_far": 0.09763296693563461}
+{"call": 29948, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.4868183135986328, "best_so_far": 0.09763296693563461}
+{"call": 29949, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.1056889295578003, "best_so_far": 0.09763296693563461}
+{"call": 29950, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.0837980508804321, "best_so_far": 0.09763296693563461}
+{"call": 29951, "smiles": "Clc1cc(CC2CCN(Cc3ccccc3)CC2)ccc1Br", "score": -1.1653777360916138, "best_so_far": 0.09763296693563461}
+{"call": 29952, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9909300208091736, "best_so_far": 0.09763296693563461}
+{"call": 29953, "smiles": "O=C(CCC[NH+]1CCCCC1)N[C@@H]1CCC[C@@H]1c1ccccc1", "score": -1.5005760192871094, "best_so_far": 0.09763296693563461}
+{"call": 29954, "smiles": "CC1CN(Cc2ccc(Oc3ccccc3)cc2)CC(C)O1", "score": -1.52848482131958, "best_so_far": 0.09763296693563461}
+{"call": 29955, "smiles": "O=C(N1CCC(c2ccccc2)CC1)N1CC[NH+](C2CC2)CC1", "score": -1.1003199815750122, "best_so_far": 0.09763296693563461}
+{"call": 29956, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9916457533836365, "best_so_far": 0.09763296693563461}
+{"call": 29957, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.9901214838027954, "best_so_far": 0.09763296693563461}
+{"call": 29958, "smiles": "Cc1ccc(N)c(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c1", "score": -0.9838878512382507, "best_so_far": 0.09763296693563461}
+{"call": 29959, "smiles": "O=C(Cc1ccccc1)N1CCNCC1", "score": -1.7736084461212158, "best_so_far": 0.09763296693563461}
+{"call": 29960, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.7948021292686462, "best_so_far": 0.09763296693563461}
+{"call": 29961, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.7816416025161743, "best_so_far": 0.09763296693563461}
+{"call": 29962, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339419722557068, "best_so_far": 0.09763296693563461}
+{"call": 29963, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "score": -1.088592529296875, "best_so_far": 0.09763296693563461}
+{"call": 29964, "smiles": "Cc1nsc(N2CCC(NC(=O)c3ccc(C)s3)CC2)n1", "score": -0.7292397618293762, "best_so_far": 0.09763296693563461}
+{"call": 29965, "smiles": "Cc1nc(C(=O)N[C@@H]2CCC[C@@H](c3cnn(C)c3)C2)cs1", "score": -0.8621020913124084, "best_so_far": 0.09763296693563461}
+{"call": 29966, "smiles": "O=C(Nc1ccc2occc2c1)c1ccc(-c2ccccc2)s1", "score": -1.0825752019882202, "best_so_far": 0.09763296693563461}
+{"call": 29967, "smiles": "Nc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1F", "score": -1.2659592628479004, "best_so_far": 0.09763296693563461}
+{"call": 29968, "smiles": "Nc1ccc(N2CCC(OCc3ccccc3)CC2)cc1N", "score": -1.2782261371612549, "best_so_far": 0.09763296693563461}
+{"call": 29969, "smiles": "Nc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "score": -0.9152443408966064, "best_so_far": 0.09763296693563461}
+{"call": 29970, "smiles": "C#CCNC(=O)c1ccc(Cc2ccccc2)cc1", "score": -1.632489562034607, "best_so_far": 0.09763296693563461}
+{"call": 29971, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(O)c(F)c3)CC2)cc1", "score": -0.6111197471618652, "best_so_far": 0.09763296693563461}
+{"call": 29972, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3772591352462769, "best_so_far": 0.09763296693563461}
+{"call": 29973, "smiles": "CCC1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.1563931703567505, "best_so_far": 0.09763296693563461}
+{"call": 29974, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1718480587005615, "best_so_far": 0.09763296693563461}
+{"call": 29975, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1cc(Cl)ccc1F", "score": -1.1194103956222534, "best_so_far": 0.09763296693563461}
+{"call": 29976, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(C(=O)[O-])cc2)C[C@@H](C)O1", "score": -1.4513392448425293, "best_so_far": 0.09763296693563461}
+{"call": 29977, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.1108253002166748, "best_so_far": 0.09763296693563461}
+{"call": 29978, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Br)cc1F", "score": -0.8473965525627136, "best_so_far": 0.09763296693563461}
+{"call": 29979, "smiles": "Cc1cc(NC(=O)N2CCC[C@H](C(=O)[O-])C2)ccc1F", "score": -1.0728785991668701, "best_so_far": 0.09763296693563461}
+{"call": 29980, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9623259902000427, "best_so_far": 0.09763296693563461}
+{"call": 29981, "smiles": "Cc1cccnc1NC(=O)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "score": -0.9421694278717041, "best_so_far": 0.09763296693563461}
+{"call": 29982, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)c(N)n1", "score": -0.8924247622489929, "best_so_far": 0.09763296693563461}
+{"call": 29983, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.1584885120391846, "best_so_far": 0.09763296693563461}
+{"call": 29984, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.121106743812561, "best_so_far": 0.09763296693563461}
+{"call": 29985, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023213863372803, "best_so_far": 0.09763296693563461}
+{"call": 29986, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0561352968215942, "best_so_far": 0.09763296693563461}
+{"call": 29987, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5519909858703613, "best_so_far": 0.09763296693563461}
+{"call": 29988, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5385855436325073, "best_so_far": 0.09763296693563461}
+{"call": 29989, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273627042770386, "best_so_far": 0.09763296693563461}
+{"call": 29990, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.600771427154541, "best_so_far": 0.09763296693563461}
+{"call": 29991, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9591608047485352, "best_so_far": 0.09763296693563461}
+{"call": 29992, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)s1", "score": -1.0720340013504028, "best_so_far": 0.09763296693563461}
+{"call": 29993, "smiles": "Cc1ccc(C(=O)NC2CCN(C(=O)C(C)F)CC2)o1", "score": -1.182908058166504, "best_so_far": 0.09763296693563461}
+{"call": 29994, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](CCC(C)(C)O)CC2)s1", "score": -1.5194038152694702, "best_so_far": 0.09763296693563461}
+{"call": 29995, "smiles": "O=C(Cc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -1.2590755224227905, "best_so_far": 0.09763296693563461}
+{"call": 29996, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8670079112052917, "best_so_far": 0.09763296693563461}
+{"call": 29997, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(C)c3)CC2)cc1", "score": -0.9697258472442627, "best_so_far": 0.09763296693563461}
+{"call": 29998, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1", "score": -0.8082178235054016, "best_so_far": 0.09763296693563461}
+{"call": 29999, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6359591484069824, "best_so_far": 0.09763296693563461}
+{"call": 30000, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8717710971832275, "best_so_far": 0.09763296693563461}
+{"call": 30001, "smiles": "O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "score": -1.031551480293274, "best_so_far": 0.09763296693563461}
+{"call": 30002, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352448105812073, "best_so_far": 0.09763296693563461}
+{"call": 30003, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6645078659057617, "best_so_far": 0.09763296693563461}
+{"call": 30004, "smiles": "CC1=C(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)CCCC1", "score": -1.081409215927124, "best_so_far": 0.09763296693563461}
+{"call": 30005, "smiles": "CC(C)C(C)C(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -0.8858641982078552, "best_so_far": 0.09763296693563461}
+{"call": 30006, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8606952428817749, "best_so_far": 0.09763296693563461}
+{"call": 30007, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1Cl", "score": -0.8100867867469788, "best_so_far": 0.09763296693563461}
+{"call": 30008, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.1733068227767944, "best_so_far": 0.09763296693563461}
+{"call": 30009, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.1487730741500854, "best_so_far": 0.09763296693563461}
+{"call": 30010, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9689168930053711, "best_so_far": 0.09763296693563461}
+{"call": 30011, "smiles": "Cc1nc(C2CCN(C(=O)Nc3nnc(C)s3)CC2)cs1", "score": -0.5569781064987183, "best_so_far": 0.09763296693563461}
+{"call": 30012, "smiles": "Cc1nc([C@@H]2CCC[C@@H](NC(=O)c3csc(C)n3)C2)no1", "score": -0.8157725930213928, "best_so_far": 0.09763296693563461}
+{"call": 30013, "smiles": "Cc1nc(C[C@H]2CCCN2C(=O)[C@H]2CCC[NH+](C)C2)cs1", "score": -0.9117118120193481, "best_so_far": 0.09763296693563461}
+{"call": 30014, "smiles": "Cc1nc([C@H]2CCC[C@H](NC(=O)c3csc(C)n3)C2)no1", "score": -0.821538507938385, "best_so_far": 0.09763296693563461}
+{"call": 30015, "smiles": "O=C(Nc1ccc(Br)cc1O)N1CCCC[C@H]1c1ccccc1", "score": -0.9411536455154419, "best_so_far": 0.09763296693563461}
+{"call": 30016, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)c(C)n1", "score": -0.8760327696800232, "best_so_far": 0.09763296693563461}
+{"call": 30017, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@H]1c1ccccc1", "score": -0.9132166504859924, "best_so_far": 0.09763296693563461}
+{"call": 30018, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)c(C)n1", "score": -0.8994773030281067, "best_so_far": 0.09763296693563461}
+{"call": 30019, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.554933488368988, "best_so_far": 0.09763296693563461}
+{"call": 30020, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4064956605434418, "best_so_far": 0.09763296693563461}
+{"call": 30021, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7709156274795532, "best_so_far": 0.09763296693563461}
+{"call": 30022, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6129810214042664, "best_so_far": 0.09763296693563461}
+{"call": 30023, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4cc(F)ccc34)CC2)cc1", "score": -0.7111138105392456, "best_so_far": 0.09763296693563461}
+{"call": 30024, "smiles": "O=CN1CCN(c2ccc(Cl)cc2)CC1", "score": -1.6995489597320557, "best_so_far": 0.09763296693563461}
+{"call": 30025, "smiles": "Cc1ccccc1C(=O)N1CCC(Nc2ccc(F)cc2)CC1", "score": -1.1709206104278564, "best_so_far": 0.09763296693563461}
+{"call": 30026, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8569026589393616, "best_so_far": 0.09763296693563461}
+{"call": 30027, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2808036506175995, "best_so_far": 0.09763296693563461}
+{"call": 30028, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4545767605304718, "best_so_far": 0.09763296693563461}
+{"call": 30029, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(N)ccc4n3)CC2)cc1", "score": -0.6468645334243774, "best_so_far": 0.09763296693563461}
+{"call": 30030, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.6916905045509338, "best_so_far": 0.09763296693563461}
+{"call": 30031, "smiles": "Cc1nc([C@@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)cs1", "score": -0.5739091038703918, "best_so_far": 0.09763296693563461}
+{"call": 30032, "smiles": "Cc1nc(C2CCN(C(=O)Nc3nnc(C)s3)CC2)cs1", "score": -0.5704421997070312, "best_so_far": 0.09763296693563461}
+{"call": 30033, "smiles": "Cc1nc(C2CCN(C(=O)Nc3ccn(C)n3)CC2)cs1", "score": -0.858794093132019, "best_so_far": 0.09763296693563461}
+{"call": 30034, "smiles": "Cc1nc(C2CCN(C(=O)Nc3nnc(C)s3)CC2)cs1", "score": -0.5729668736457825, "best_so_far": 0.09763296693563461}
+{"call": 30035, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4614977240562439, "best_so_far": 0.09763296693563461}
+{"call": 30036, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.44836926460266113, "best_so_far": 0.09763296693563461}
+{"call": 30037, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.43295249342918396, "best_so_far": 0.09763296693563461}
+{"call": 30038, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6842088103294373, "best_so_far": 0.09763296693563461}
+{"call": 30039, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8258538246154785, "best_so_far": 0.09763296693563461}
+{"call": 30040, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1", "score": -0.7369770407676697, "best_so_far": 0.09763296693563461}
+{"call": 30041, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6711304187774658, "best_so_far": 0.09763296693563461}
+{"call": 30042, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.5789400935173035, "best_so_far": 0.09763296693563461}
+{"call": 30043, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6690416932106018, "best_so_far": 0.09763296693563461}
+{"call": 30044, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1", "score": -0.7631662487983704, "best_so_far": 0.09763296693563461}
+{"call": 30045, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6726060509681702, "best_so_far": 0.09763296693563461}
+{"call": 30046, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7694427967071533, "best_so_far": 0.09763296693563461}
+{"call": 30047, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8801016807556152, "best_so_far": 0.09763296693563461}
+{"call": 30048, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352297306060791, "best_so_far": 0.09763296693563461}
+{"call": 30049, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7694428563117981, "best_so_far": 0.09763296693563461}
+{"call": 30050, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.858848512172699, "best_so_far": 0.09763296693563461}
+{"call": 30051, "smiles": "Cn1c(COc2ccc(Cl)cc2)nnc1-c1ccc(F)cc1", "score": -0.805956244468689, "best_so_far": 0.09763296693563461}
+{"call": 30052, "smiles": "CN1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "score": -1.204327940940857, "best_so_far": 0.09763296693563461}
+{"call": 30053, "smiles": "N#Cc1ccc(NC(=O)c2ccc(CC(=O)O)cc2)cc1", "score": -1.567126989364624, "best_so_far": 0.09763296693563461}
+{"call": 30054, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(Br)c2)CC1", "score": -0.9641667604446411, "best_so_far": 0.09763296693563461}
+{"call": 30055, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2391167879104614, "best_so_far": 0.09763296693563461}
+{"call": 30056, "smiles": "CC(C)C(NC(=O)c1ccc(O)cc1)c1ccc(F)cc1", "score": -1.2807561159133911, "best_so_far": 0.09763296693563461}
+{"call": 30057, "smiles": "O=C([O-])[C@@H]1CCCN(C(=O)c2ccsc2-c2ccccc2)C1", "score": -1.0856616497039795, "best_so_far": 0.09763296693563461}
+{"call": 30058, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.4724385738372803, "best_so_far": 0.09763296693563461}
+{"call": 30059, "smiles": "Cc1cc(F)ccc1-c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.2138078212738037, "best_so_far": 0.09763296693563461}
+{"call": 30060, "smiles": "CC[C@@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(O)cc1", "score": -1.3022820949554443, "best_so_far": 0.09763296693563461}
+{"call": 30061, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.084670066833496, "best_so_far": 0.09763296693563461}
+{"call": 30062, "smiles": "Cc1ccccc1C(=O)Nc1cnn(-c2ccc(Br)cc2)c1C", "score": -0.7150867581367493, "best_so_far": 0.09763296693563461}
+{"call": 30063, "smiles": "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0067206621170044, "best_so_far": 0.09763296693563461}
+{"call": 30064, "smiles": "O=C(C[NH+]1CCCCCC1)NC1CCC(c2ccccc2)CC1", "score": -1.4919410943984985, "best_so_far": 0.09763296693563461}
+{"call": 30065, "smiles": "C[C@@]1([NH+]2CCCC2)CCN(C(=O)Nc2cccc(F)c2)C1", "score": -1.321496605873108, "best_so_far": 0.09763296693563461}
+{"call": 30066, "smiles": "Cc1ccc(CNC(=O)N2CCC3(CCCC3)CC2)cn1", "score": -1.3938223123550415, "best_so_far": 0.09763296693563461}
+{"call": 30067, "smiles": "CC(C)CC(=O)Nc1ccc(-c2noc(C(C)C)n2)cc1", "score": -1.1415519714355469, "best_so_far": 0.09763296693563461}
+{"call": 30068, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9552150368690491, "best_so_far": 0.09763296693563461}
+{"call": 30069, "smiles": "Cc1ccc(Cl)cc1NC(=O)CCCS(=O)(=O)Cc1ccccc1", "score": -1.447740077972412, "best_so_far": 0.09763296693563461}
+{"call": 30070, "smiles": "CCOc1ccc(-c2noc(-c3ccc(C)c(I)c3)n2)cc1", "score": -0.8465293049812317, "best_so_far": 0.09763296693563461}
+{"call": 30071, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0229257345199585, "best_so_far": 0.09763296693563461}
+{"call": 30072, "smiles": "O=C(N[C@H]1C[C@H](c2ccccc2)C1)c1ccc(F)c(F)c1", "score": -1.0702574253082275, "best_so_far": 0.09763296693563461}
+{"call": 30073, "smiles": "CC1(NC2CCCCC2)CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.2962219715118408, "best_so_far": 0.09763296693563461}
+{"call": 30074, "smiles": "CC1CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1", "score": -1.4406439065933228, "best_so_far": 0.09763296693563461}
+{"call": 30075, "smiles": "C[C@@H](CNC(=O)CC[NH+]1CCOCC1)c1ccc(Br)cc1", "score": -1.4531972408294678, "best_so_far": 0.09763296693563461}
+{"call": 30076, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cc1", "score": -1.5095375776290894, "best_so_far": 0.09763296693563461}
+{"call": 30077, "smiles": "C[NH+]1CCC[C@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)C1", "score": -1.07013738155365, "best_so_far": 0.09763296693563461}
+{"call": 30078, "smiles": "COc1ccc(CNC(=O)c2cc(Br)co2)cc1", "score": -1.5281928777694702, "best_so_far": 0.09763296693563461}
+{"call": 30079, "smiles": "CC(=O)Nc1ccc(NCc2ccccc2)cc1", "score": -1.6888936758041382, "best_so_far": 0.09763296693563461}
+{"call": 30080, "smiles": "C[C@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0411828756332397, "best_so_far": 0.09763296693563461}
+{"call": 30081, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8842058777809143, "best_so_far": 0.09763296693563461}
+{"call": 30082, "smiles": "CC(C)(C)c1ccc(OCC(O)=Nc2ccc3c(c2)OCO3)cc1", "score": -1.1473616361618042, "best_so_far": 0.09763296693563461}
+{"call": 30083, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0693897008895874, "best_so_far": 0.09763296693563461}
+{"call": 30084, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589096307754517, "best_so_far": 0.09763296693563461}
+{"call": 30085, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(O)cc1Cl", "score": -1.0771689414978027, "best_so_far": 0.09763296693563461}
+{"call": 30086, "smiles": "Nc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.0929893255233765, "best_so_far": 0.09763296693563461}
+{"call": 30087, "smiles": "O=C(N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)c1ccccc1", "score": -1.3379071950912476, "best_so_far": 0.09763296693563461}
+{"call": 30088, "smiles": "CC(=O)N1CCC[C@H]1[C@@H]1CC[NH+](Cc2ccc(Cl)cc2)C1", "score": -1.0354586839675903, "best_so_far": 0.09763296693563461}
+{"call": 30089, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.1117078065872192, "best_so_far": 0.09763296693563461}
+{"call": 30090, "smiles": "O=C(NC1(c2ccc(F)cc2)CCC1)c1ccc(O)cc1", "score": -1.3456519842147827, "best_so_far": 0.09763296693563461}
+{"call": 30091, "smiles": "Cn1cc(CN2CC[NH+](CCc3ccc(Br)cc3)CC2)cn1", "score": -1.211350917816162, "best_so_far": 0.09763296693563461}
+{"call": 30092, "smiles": "C[C@H]1CCC[NH+](CCc2nc(Cc3ccc(Br)cc3)no2)C1", "score": -1.103986144065857, "best_so_far": 0.09763296693563461}
+{"call": 30093, "smiles": "c1ccc(CC[NH+]2CCN(Cc3nc4ccccc4o3)CC2)cc1", "score": -1.3572043180465698, "best_so_far": 0.09763296693563461}
+{"call": 30094, "smiles": "CC(C)CN1CC[NH+]([C@H](C)C(=O)Nc2ccn(C)n2)CC1", "score": -1.1186999082565308, "best_so_far": 0.09763296693563461}
+{"call": 30095, "smiles": "O=C(Cc1ccccc1Cl)NC1CCN(c2ccccc2)CC1", "score": -1.1910463571548462, "best_so_far": 0.09763296693563461}
+{"call": 30096, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccccc3)C[C@@H]2C)cc1", "score": -1.461052417755127, "best_so_far": 0.09763296693563461}
+{"call": 30097, "smiles": "Cc1cccc(NC(=O)N2CCCN(c3ccccc3)CC2)c1", "score": -1.3858332633972168, "best_so_far": 0.09763296693563461}
+{"call": 30098, "smiles": "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "score": -1.2928791046142578, "best_so_far": 0.09763296693563461}
+{"call": 30099, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0630830526351929, "best_so_far": 0.09763296693563461}
+{"call": 30100, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0422513484954834, "best_so_far": 0.09763296693563461}
+{"call": 30101, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.0667036771774292, "best_so_far": 0.09763296693563461}
+{"call": 30102, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCC[C@H]3O)cc2)CC1", "score": -1.1634665727615356, "best_so_far": 0.09763296693563461}
+{"call": 30103, "smiles": "Cc1noc(C)c1C(=O)NC[C@@H](O)Cc1ccc(Br)cc1", "score": -1.043439507484436, "best_so_far": 0.09763296693563461}
+{"call": 30104, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.3555641174316406, "best_so_far": 0.09763296693563461}
+{"call": 30105, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9894276261329651, "best_so_far": 0.09763296693563461}
+{"call": 30106, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0426034927368164, "best_so_far": 0.09763296693563461}
+{"call": 30107, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n1", "score": -1.1171849966049194, "best_so_far": 0.09763296693563461}
+{"call": 30108, "smiles": "Cc1nc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)co1", "score": -1.055285930633545, "best_so_far": 0.09763296693563461}
+{"call": 30109, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)C1", "score": -1.0556316375732422, "best_so_far": 0.09763296693563461}
+{"call": 30110, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0101591348648071, "best_so_far": 0.09763296693563461}
+{"call": 30111, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9664015173912048, "best_so_far": 0.09763296693563461}
+{"call": 30112, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.056514859199524, "best_so_far": 0.09763296693563461}
+{"call": 30113, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1583307981491089, "best_so_far": 0.09763296693563461}
+{"call": 30114, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.1195319890975952, "best_so_far": 0.09763296693563461}
+{"call": 30115, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)cn1", "score": -1.0955092906951904, "best_so_far": 0.09763296693563461}
+{"call": 30116, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.9005869030952454, "best_so_far": 0.09763296693563461}
+{"call": 30117, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)c(C)c1", "score": -1.054795503616333, "best_so_far": 0.09763296693563461}
+{"call": 30118, "smiles": "Cc1ccc(F)c(NC(=O)N2CCSC[C@H]2c2ccccc2)c1", "score": -0.9211252927780151, "best_so_far": 0.09763296693563461}
+{"call": 30119, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0066783428192139, "best_so_far": 0.09763296693563461}
+{"call": 30120, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0207542181015015, "best_so_far": 0.09763296693563461}
+{"call": 30121, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.008493185043335, "best_so_far": 0.09763296693563461}
+{"call": 30122, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2186179161071777, "best_so_far": 0.09763296693563461}
+{"call": 30123, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0510536432266235, "best_so_far": 0.09763296693563461}
+{"call": 30124, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.077333927154541, "best_so_far": 0.09763296693563461}
+{"call": 30125, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.92607182264328, "best_so_far": 0.09763296693563461}
+{"call": 30126, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCC(c2ccccc2)CC1", "score": -0.8725008368492126, "best_so_far": 0.09763296693563461}
+{"call": 30127, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.5312156677246094, "best_so_far": 0.09763296693563461}
+{"call": 30128, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCCCC(O)C1", "score": -1.4472827911376953, "best_so_far": 0.09763296693563461}
+{"call": 30129, "smiles": "O=C(N[C@@H]1CCCCC1=O)c1ccc(-c2ccccc2)cc1", "score": -1.3385134935379028, "best_so_far": 0.09763296693563461}
+{"call": 30130, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccc2)cc1", "score": -1.524705410003662, "best_so_far": 0.09763296693563461}
+{"call": 30131, "smiles": "Fc1ccc(C[NH+]2CC[C@@H](Oc3ccc(Br)cc3)C2)c(F)c1", "score": -0.9870806932449341, "best_so_far": 0.09763296693563461}
+{"call": 30132, "smiles": "Cc1ncoc1C(=O)N[C@H]1CCN(c2ccc(F)cc2)C1", "score": -1.0751559734344482, "best_so_far": 0.09763296693563461}
+{"call": 30133, "smiles": "Cc1nocc1C(=O)N1CC[C@@H](Oc2ccc(F)cc2)C1", "score": -1.3238351345062256, "best_so_far": 0.09763296693563461}
+{"call": 30134, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3ccn(C)n3)C2)cc1", "score": -1.1613795757293701, "best_so_far": 0.09763296693563461}
+{"call": 30135, "smiles": "Cn1cc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0988459587097168, "best_so_far": 0.09763296693563461}
+{"call": 30136, "smiles": "C[C@H]1CCCCN1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.093841791152954, "best_so_far": 0.09763296693563461}
+{"call": 30137, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2540583610534668, "best_so_far": 0.09763296693563461}
+{"call": 30138, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0580559968948364, "best_so_far": 0.09763296693563461}
+{"call": 30139, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1O", "score": -1.095612645149231, "best_so_far": 0.09763296693563461}
+{"call": 30140, "smiles": "Cc1ncccc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.8674455285072327, "best_so_far": 0.09763296693563461}
+{"call": 30141, "smiles": "Cc1nnccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.7737848162651062, "best_so_far": 0.09763296693563461}
+{"call": 30142, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.988355815410614, "best_so_far": 0.09763296693563461}
+{"call": 30143, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8810643553733826, "best_so_far": 0.09763296693563461}
+{"call": 30144, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9986686706542969, "best_so_far": 0.09763296693563461}
+{"call": 30145, "smiles": "Cc1coc(C)c1C(=O)NC[C@@H](O)Cc1ccc(Br)cc1", "score": -1.1541061401367188, "best_so_far": 0.09763296693563461}
+{"call": 30146, "smiles": "Cc1ccc(-n2ncc(C(=O)N[C@@H]3CC=CCC3)c2C)cc1", "score": -1.0280959606170654, "best_so_far": 0.09763296693563461}
+{"call": 30147, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccncc1F", "score": -0.7624891400337219, "best_so_far": 0.09763296693563461}
+{"call": 30148, "smiles": "Cc1cnccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.9292458891868591, "best_so_far": 0.09763296693563461}
+{"call": 30149, "smiles": "O=C(N[C@H]1CCOC[C@@H]1c1ccc(Cl)cc1)c1ccccc1Br", "score": -0.9780870676040649, "best_so_far": 0.09763296693563461}
+{"call": 30150, "smiles": "C[C@H]1COCC[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0256786346435547, "best_so_far": 0.09763296693563461}
+{"call": 30151, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.9506869912147522, "best_so_far": 0.09763296693563461}
+{"call": 30152, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(Br)cc1)c1ccccc1F", "score": -0.9137105941772461, "best_so_far": 0.09763296693563461}
+{"call": 30153, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.9311650991439819, "best_so_far": 0.09763296693563461}
+{"call": 30154, "smiles": "Nc1ccccc1C(=O)N[C@H]1C[NH2+]CC[C@@H]1c1ccc(F)cc1", "score": -0.9113740921020508, "best_so_far": 0.09763296693563461}
+{"call": 30155, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.138018012046814, "best_so_far": 0.09763296693563461}
+{"call": 30156, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(N)c1", "score": -0.9991189241409302, "best_so_far": 0.09763296693563461}
+{"call": 30157, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC(c2ccccc2)CC1", "score": -0.9583338499069214, "best_so_far": 0.09763296693563461}
+{"call": 30158, "smiles": "Cc1ccc(O)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -1.1371574401855469, "best_so_far": 0.09763296693563461}
+{"call": 30159, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.994739830493927, "best_so_far": 0.09763296693563461}
+{"call": 30160, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8697249293327332, "best_so_far": 0.09763296693563461}
+{"call": 30161, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8911370635032654, "best_so_far": 0.09763296693563461}
+{"call": 30162, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0672993659973145, "best_so_far": 0.09763296693563461}
+{"call": 30163, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)c(O)c1", "score": -1.0851280689239502, "best_so_far": 0.09763296693563461}
+{"call": 30164, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)c(N)n1", "score": -0.8874635100364685, "best_so_far": 0.09763296693563461}
+{"call": 30165, "smiles": "Cc1ccc(C(=O)N[C@@H]2CC[NH2+]C[C@@H]2c2ccccc2)c(O)c1", "score": -1.067432165145874, "best_so_far": 0.09763296693563461}
+{"call": 30166, "smiles": "Cc1ccc(C(=O)N[C@@H]2CC[NH2+]C[C@@H]2c2ccccc2)c(C)n1", "score": -0.8509039282798767, "best_so_far": 0.09763296693563461}
+{"call": 30167, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCOC[C@H]1c1ccccc1", "score": -1.0736302137374878, "best_so_far": 0.09763296693563461}
+{"call": 30168, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH2+]C[C@H]1c1ccccc1", "score": -0.9816074371337891, "best_so_far": 0.09763296693563461}
+{"call": 30169, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCOC[C@H]1c1ccccc1", "score": -1.1162497997283936, "best_so_far": 0.09763296693563461}
+{"call": 30170, "smiles": "Cc1ccc(NC(=O)N2CC[NH2+]C[C@H]2c2ccccc2)c(C)c1", "score": -1.081333041191101, "best_so_far": 0.09763296693563461}
+{"call": 30171, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9180564880371094, "best_so_far": 0.09763296693563461}
+{"call": 30172, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.917241096496582, "best_so_far": 0.09763296693563461}
+{"call": 30173, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210161566734314, "best_so_far": 0.09763296693563461}
+{"call": 30174, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9968756437301636, "best_so_far": 0.09763296693563461}
+{"call": 30175, "smiles": "Fc1ccc(C[NH2+][C@@H]2CCN(c3ccc(Cl)cc3)C2)c(F)c1", "score": -0.8229755163192749, "best_so_far": 0.09763296693563461}
+{"call": 30176, "smiles": "Fc1ccc(C[NH+]2CC[C@@H](Oc3ccc(Br)cc3)C2)c(Br)c1", "score": -0.9906740784645081, "best_so_far": 0.09763296693563461}
+{"call": 30177, "smiles": "Fc1ccc(O[C@@H]2CC[NH+](Cc3ccc(Cl)cc3)C2)c(F)c1", "score": -1.1268565654754639, "best_so_far": 0.09763296693563461}
+{"call": 30178, "smiles": "Cc1ccc(NC[C@H]2CCN(c3ccc(F)cc3)C2)c(Cl)c1", "score": -0.9924170970916748, "best_so_far": 0.09763296693563461}
+{"call": 30179, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9545700550079346, "best_so_far": 0.09763296693563461}
+{"call": 30180, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1462876796722412, "best_so_far": 0.09763296693563461}
+{"call": 30181, "smiles": "Nc1ccc(C(=O)N2CCC(CCc3ccccc3)CC2)cn1", "score": -1.2189421653747559, "best_so_far": 0.09763296693563461}
+{"call": 30182, "smiles": "O=C(Nc1ccc(F)c(F)c1)N1CCC[C@@H]1[C@H]1CCCO1", "score": -1.1271456480026245, "best_so_far": 0.09763296693563461}
+{"call": 30183, "smiles": "COc1ccc(Br)cc1CNc1cc(C)c(Br)c(C)c1", "score": -0.8211507201194763, "best_so_far": 0.09763296693563461}
+{"call": 30184, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9569323062896729, "best_so_far": 0.09763296693563461}
+{"call": 30185, "smiles": "Cc1ccc(C)c(NC(=O)N2CCC(N3CCOCC3)CC2)c1", "score": -1.104552149772644, "best_so_far": 0.09763296693563461}
+{"call": 30186, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3F)C2)cc1", "score": -1.138191819190979, "best_so_far": 0.09763296693563461}
+{"call": 30187, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)N1CCC[C@H]1c1ccccc1", "score": -1.23334801197052, "best_so_far": 0.09763296693563461}
+{"call": 30188, "smiles": "C[C@@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "score": -1.3828636407852173, "best_so_far": 0.09763296693563461}
+{"call": 30189, "smiles": "Cc1ccc(-c2noc(Cc3ccc(C(C)C)cc3)n2)cc1", "score": -1.0574110746383667, "best_so_far": 0.09763296693563461}
+{"call": 30190, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.3771635293960571, "best_so_far": 0.09763296693563461}
+{"call": 30191, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)nc3)CC2)cc1", "score": -1.1254302263259888, "best_so_far": 0.09763296693563461}
+{"call": 30192, "smiles": "O=C(N[C@@H]1CCC[C@H](F)C1)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8648125529289246, "best_so_far": 0.09763296693563461}
+{"call": 30193, "smiles": "O=C(Cc1ccc(O)cc1)NC[C@H](O)Cc1ccccc1", "score": -1.594873309135437, "best_so_far": 0.09763296693563461}
+{"call": 30194, "smiles": "Cc1ccc(N2CCC(NC(=O)c3cccnc3S)CC2)cc1", "score": -1.0515767335891724, "best_so_far": 0.09763296693563461}
+{"call": 30195, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.032543659210205, "best_so_far": 0.09763296693563461}
+{"call": 30196, "smiles": "Cc1ccc(OCCc2nc(-c3ccc(Cl)cc3)no2)cc1", "score": -1.1970232725143433, "best_so_far": 0.09763296693563461}
+{"call": 30197, "smiles": "c1ccc(Cn2ccnc2N2CCN(c3ccccc3)CC2)cc1", "score": -1.2803875207901, "best_so_far": 0.09763296693563461}
+{"call": 30198, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4062347412109375, "best_so_far": 0.09763296693563461}
+{"call": 30199, "smiles": "CC(C)c1ccc(Br)cc1NC(=O)c1ccc(F)cc1F", "score": -0.5985385179519653, "best_so_far": 0.09763296693563461}
+{"call": 30200, "smiles": "O=C(CC1CCCCC1)Nc1ccc(N2CCNC2=O)cc1", "score": -1.3845717906951904, "best_so_far": 0.09763296693563461}
+{"call": 30201, "smiles": "Fc1cccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1", "score": -1.2149628400802612, "best_so_far": 0.09763296693563461}
+{"call": 30202, "smiles": "O=C(Cc1ccccc1)N[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.4832749366760254, "best_so_far": 0.09763296693563461}
+{"call": 30203, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCC[C@H](c2cccc(F)c2)C1", "score": -0.9428622722625732, "best_so_far": 0.09763296693563461}
+{"call": 30204, "smiles": "C[C@H](NC(=O)c1cc(F)c(F)cc1F)c1ccc(Cl)cc1", "score": -0.5844584107398987, "best_so_far": 0.09763296693563461}
+{"call": 30205, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.7362604737281799, "best_so_far": 0.09763296693563461}
+{"call": 30206, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)CC1)c1ccc(F)cc1", "score": -1.2397483587265015, "best_so_far": 0.09763296693563461}
+{"call": 30207, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1F", "score": -0.9769488573074341, "best_so_far": 0.09763296693563461}
+{"call": 30208, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.1061108112335205, "best_so_far": 0.09763296693563461}
+{"call": 30209, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.020826816558838, "best_so_far": 0.09763296693563461}
+{"call": 30210, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCn2c(nnc2-c2ccc(F)cc2)C1", "score": -0.07343941926956177, "best_so_far": 0.09763296693563461}
+{"call": 30211, "smiles": "Cc1noc2c1CCN(C(=O)NCc1ccc(Cl)cn1)C2", "score": -0.7643063068389893, "best_so_far": 0.09763296693563461}
+{"call": 30212, "smiles": "CCC[NH+]1CC[C@@]2(CCCN2C(=O)c2ccc(N(C)C)nc2)C1", "score": -0.9915526509284973, "best_so_far": 0.09763296693563461}
+{"call": 30213, "smiles": "Cc1ccc(C(=O)N2CCn3c(nnc3[C@H]3CCC[C@H](C)C3)C2)c(C)c1", "score": -0.17698565125465393, "best_so_far": 0.09763296693563461}
+{"call": 30214, "smiles": "O=C(NCc1ccc(F)cc1)N1CCc2scc(Cl)c2C1", "score": -0.6888614892959595, "best_so_far": 0.09763296693563461}
+{"call": 30215, "smiles": "C[C@H](NC(=O)c1ccc2c(c1)CCO2)c1ccc(Br)cc1", "score": -1.0063762664794922, "best_so_far": 0.09763296693563461}
+{"call": 30216, "smiles": "Cc1ccc(CN(C)C(=O)c2ccc3c(c2)OCO3)cc1", "score": -1.418752908706665, "best_so_far": 0.09763296693563461}
+{"call": 30217, "smiles": "CN(Cc1ccc(O)cc1)C(=O)c1ccc2c(c1)OCO2", "score": -1.313009262084961, "best_so_far": 0.09763296693563461}
+{"call": 30218, "smiles": "COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCC[C@H]2[NH3+])cc1", "score": -1.2738535404205322, "best_so_far": 0.09763296693563461}
+{"call": 30219, "smiles": "CC(C)[NH+]1CCN(C(=O)[C@H]2CCCC[C@@H]2c2ccccc2)CC1", "score": -1.0374685525894165, "best_so_far": 0.09763296693563461}
+{"call": 30220, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2N)cc1", "score": -0.9997653365135193, "best_so_far": 0.09763296693563461}
+{"call": 30221, "smiles": "CCCc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1", "score": -1.2599072456359863, "best_so_far": 0.09763296693563461}
+{"call": 30222, "smiles": "CC(C)c1ccc(C(=O)N2CCN(C(=O)CCF)CC2)cc1", "score": -1.005583643913269, "best_so_far": 0.09763296693563461}
+{"call": 30223, "smiles": "Cc1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)c(Cl)c1", "score": -0.8617783784866333, "best_so_far": 0.09763296693563461}
+{"call": 30224, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.9952989220619202, "best_so_far": 0.09763296693563461}
+{"call": 30225, "smiles": "O=C(Nc1cc(F)ccc1Cl)C1CCN(c2ccccc2)CC1", "score": -0.8907911777496338, "best_so_far": 0.09763296693563461}
+{"call": 30226, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2cccc(F)c2)CC1", "score": -1.0070255994796753, "best_so_far": 0.09763296693563461}
+{"call": 30227, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCC2(CC[NH2+]CC2)C1", "score": -1.4243812561035156, "best_so_far": 0.09763296693563461}
+{"call": 30228, "smiles": "Nc1ccc(COC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.2037094831466675, "best_so_far": 0.09763296693563461}
+{"call": 30229, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.1733342409133911, "best_so_far": 0.09763296693563461}
+{"call": 30230, "smiles": "Cc1ccc(N)c(-c2ccc(OCc3ccccc3)cc2)c1", "score": -1.3274378776550293, "best_so_far": 0.09763296693563461}
+{"call": 30231, "smiles": "Cn1c(C(=O)N[C@@H]2CC[C@@H](c3ccccc3)C2)cccc1=O", "score": -1.1508538722991943, "best_so_far": 0.09763296693563461}
+{"call": 30232, "smiles": "CCCCC(=O)N1CCC(C(=O)Nc2ccc(Br)cc2)CC1", "score": -1.2574687004089355, "best_so_far": 0.09763296693563461}
+{"call": 30233, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.954216718673706, "best_so_far": 0.09763296693563461}
+{"call": 30234, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)C1CCN(c2cccc(Cl)c2)CC1", "score": -0.8581595420837402, "best_so_far": 0.09763296693563461}
+{"call": 30235, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)cn1", "score": -1.3795655965805054, "best_so_far": 0.09763296693563461}
+{"call": 30236, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)s1", "score": -0.8205976486206055, "best_so_far": 0.09763296693563461}
+{"call": 30237, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354446411132812, "best_so_far": 0.09763296693563461}
+{"call": 30238, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)n[nH]1", "score": -1.147545576095581, "best_so_far": 0.09763296693563461}
+{"call": 30239, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2[nH]1", "score": -0.9394497275352478, "best_so_far": 0.09763296693563461}
+{"call": 30240, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(I)cc1", "score": -1.2260092496871948, "best_so_far": 0.09763296693563461}
+{"call": 30241, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1729024648666382, "best_so_far": 0.09763296693563461}
+{"call": 30242, "smiles": "CC(C)CNC(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1", "score": -1.3055307865142822, "best_so_far": 0.09763296693563461}
+{"call": 30243, "smiles": "Cc1ccc(-c2nnc3n2CCN(C(=O)C2CC[NH+](C)CC2)C3)c(C)c1", "score": -0.21053431928157806, "best_so_far": 0.09763296693563461}
+{"call": 30244, "smiles": "Cc1cc(F)ccc1C(=O)N1CCn2c(nnc2C2CC[NH+](C)CC2)C1", "score": -0.12669573724269867, "best_so_far": 0.09763296693563461}
+{"call": 30245, "smiles": "CC1CCC(c2nnc3n2CCN(C(=O)c2ccc(O)cc2O)C3)CC1", "score": -0.28558149933815, "best_so_far": 0.09763296693563461}
+{"call": 30246, "smiles": "O=C([C@H]1CCC[C@H](F)C1)N1CCc2c(-c3ccc(F)cc3F)noc2C1", "score": -0.13506796956062317, "best_so_far": 0.09763296693563461}
+{"call": 30247, "smiles": "Cc1cc2c(s1)CCN(C(=O)NCc1ccc(F)cc1)C2", "score": -0.8903577327728271, "best_so_far": 0.09763296693563461}
+{"call": 30248, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3sc(C)cc3C2)cc1", "score": -0.8303433060646057, "best_so_far": 0.09763296693563461}
+{"call": 30249, "smiles": "Cn1cc2c(n1)CCN(C(=O)NCc1ccc(F)cc1)C2", "score": -0.9314599633216858, "best_so_far": 0.09763296693563461}
+{"call": 30250, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3sc(C)cc3C2)cc1", "score": -0.8330535292625427, "best_so_far": 0.09763296693563461}
+{"call": 30251, "smiles": "Cc1cccc(CNC(=O)N2CCc3c(C)noc3C2)c1", "score": -1.021059513092041, "best_so_far": 0.09763296693563461}
+{"call": 30252, "smiles": "Cc1noc2c1CCN(C(=O)NCc1ccc(Cl)nc1)C2", "score": -0.8688979148864746, "best_so_far": 0.09763296693563461}
+{"call": 30253, "smiles": "Cc1ccc(CNC(=O)N2CCc3c(C)noc3C2)nc1", "score": -0.8961419463157654, "best_so_far": 0.09763296693563461}
+{"call": 30254, "smiles": "Cc1ccc(CNC(=O)N2CCc3c(C)noc3C2)nc1", "score": -1.0070792436599731, "best_so_far": 0.09763296693563461}
+{"call": 30255, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.0174431800842285, "best_so_far": 0.09763296693563461}
+{"call": 30256, "smiles": "Cn1cc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cn1", "score": -1.2582017183303833, "best_so_far": 0.09763296693563461}
+{"call": 30257, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cs1", "score": -0.9043148756027222, "best_so_far": 0.09763296693563461}
+{"call": 30258, "smiles": "Cc1[nH+]cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.1897571086883545, "best_so_far": 0.09763296693563461}
+{"call": 30259, "smiles": "Cc1cccc(NC(=O)N2CCO[C@H](c3ccccc3C)C2)c1", "score": -1.3886059522628784, "best_so_far": 0.09763296693563461}
+{"call": 30260, "smiles": "O=C(Nc1ccccc1F)N1CCO[C@H](c2cccc(Cl)c2)C1", "score": -1.1518107652664185, "best_so_far": 0.09763296693563461}
+{"call": 30261, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCN(c2cccc(F)c2)CC1", "score": -1.0579012632369995, "best_so_far": 0.09763296693563461}
+{"call": 30262, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(Br)c2)CC1", "score": -0.8957632780075073, "best_so_far": 0.09763296693563461}
+{"call": 30263, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.6909684538841248, "best_so_far": 0.09763296693563461}
+{"call": 30264, "smiles": "Cc1ccc(NC(=O)C2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.8687288761138916, "best_so_far": 0.09763296693563461}
+{"call": 30265, "smiles": "O=C(Nc1ccc(O)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9590855240821838, "best_so_far": 0.09763296693563461}
+{"call": 30266, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.8040112853050232, "best_so_far": 0.09763296693563461}
+{"call": 30267, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8418111205101013, "best_so_far": 0.09763296693563461}
+{"call": 30268, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3cccnc3Cl)CC2)cc1", "score": -0.8544455170631409, "best_so_far": 0.09763296693563461}
+{"call": 30269, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0306977033615112, "best_so_far": 0.09763296693563461}
+{"call": 30270, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2ccc(O)cc2)CC1", "score": -1.0768028497695923, "best_so_far": 0.09763296693563461}
+{"call": 30271, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc([NH3+])cc3)cc2o1", "score": -1.1671277284622192, "best_so_far": 0.09763296693563461}
+{"call": 30272, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cc1", "score": -1.5634727478027344, "best_so_far": 0.09763296693563461}
+{"call": 30273, "smiles": "Cc1cc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2[nH]1", "score": -1.0082838535308838, "best_so_far": 0.09763296693563461}
+{"call": 30274, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(Br)cc3s2)cc1", "score": -0.7450835704803467, "best_so_far": 0.09763296693563461}
+{"call": 30275, "smiles": "CC1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2N)C3)CC1", "score": -0.11978774517774582, "best_so_far": 0.09763296693563461}
+{"call": 30276, "smiles": "Cc1ccc(C(=O)N2CCn3c(nnc3C3CCN(C)CC3)C2)c(F)c1", "score": -0.1109180897474289, "best_so_far": 0.09763296693563461}
+{"call": 30277, "smiles": "Cc1cc(F)ccc1C(=O)N1CCn2c(nnc2C2CC[NH+](C)CC2)C1", "score": -0.13890957832336426, "best_so_far": 0.09763296693563461}
+{"call": 30278, "smiles": "C[NH+]1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)CC1", "score": 0.008909372612833977, "best_so_far": 0.09763296693563461}
+{"call": 30279, "smiles": "CC1(C)CC(C(=O)N2CCc3c(-c4ccc(F)cc4)noc3C2)C1", "score": -0.5727487206459045, "best_so_far": 0.09763296693563461}
+{"call": 30280, "smiles": "C[NH+]1CCC[C@H](C(=O)N2CCc3c(-c4ccc(F)cc4F)noc3C2)C1", "score": -0.30044224858283997, "best_so_far": 0.09763296693563461}
+{"call": 30281, "smiles": "CC1(C)CC(C(=O)N2CCc3c(-c4ccc(F)cc4)noc3C2)C1", "score": -0.5359127521514893, "best_so_far": 0.09763296693563461}
+{"call": 30282, "smiles": "O=C(C1CC(F)(F)C1)N1CCc2c(-c3ccc(F)cc3)noc2C1", "score": -0.43724337220191956, "best_so_far": 0.09763296693563461}
+{"call": 30283, "smiles": "Cc1cc(Br)ccc1-c1nnc2n1CCN(C(=O)C1CC[NH+](C)CC1)C2", "score": -0.12178562581539154, "best_so_far": 0.09763296693563461}
+{"call": 30284, "smiles": "Cc1ccc(-c2nnc3n2CCN(C(=O)[C@@H]2CCC[C@H](C)CC2)C3)cc1", "score": -0.410658061504364, "best_so_far": 0.09763296693563461}
+{"call": 30285, "smiles": "Cc1cc(Cl)ccc1-c1nnc2n1CCN(C(=O)C1CC[NH+](C)CC1)C2", "score": -0.11361528933048248, "best_so_far": 0.09763296693563461}
+{"call": 30286, "smiles": "CC1CCC(C(=O)N2CCn3c(nnc3-c3ccc(F)cc3F)C2)CC1", "score": -0.08907856047153473, "best_so_far": 0.09763296693563461}
+{"call": 30287, "smiles": "C[C@H]1CCC[C@H](c2nnc3n2CCN(C(=O)c2ccc(F)cc2O)C3)C1", "score": -0.16991519927978516, "best_so_far": 0.09763296693563461}
+{"call": 30288, "smiles": "C[NH+]1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)CC1", "score": -0.06105734407901764, "best_so_far": 0.09763296693563461}
+{"call": 30289, "smiles": "C[C@@H]1CCC[C@H](c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)C1", "score": 0.0361088402569294, "best_so_far": 0.09763296693563461}
+{"call": 30290, "smiles": "Cc1ccc(C(=O)N2CCn3c(nnc3[C@H]3CCC[C@@H](C)C3)C2)c(F)c1", "score": -0.06320159137248993, "best_so_far": 0.09763296693563461}
+{"call": 30291, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8097860217094421, "best_so_far": 0.09763296693563461}
+{"call": 30292, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8990852236747742, "best_so_far": 0.09763296693563461}
+{"call": 30293, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9699918031692505, "best_so_far": 0.09763296693563461}
+{"call": 30294, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9685086011886597, "best_so_far": 0.09763296693563461}
+{"call": 30295, "smiles": "Nc1ccc2cc(CNC(=O)c3ccc(I)cc3)[nH]c2c1", "score": -0.9105919599533081, "best_so_far": 0.09763296693563461}
+{"call": 30296, "smiles": "Nc1ccc2cc(CNC(=O)c3ccc(F)cc3)oc2c1", "score": -1.1296181678771973, "best_so_far": 0.09763296693563461}
+{"call": 30297, "smiles": "O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(F)cc1", "score": -0.8666275143623352, "best_so_far": 0.09763296693563461}
+{"call": 30298, "smiles": "O=C(NCc1cc2ccc(Br)cc2o1)c1ccc(F)cc1", "score": -1.0131951570510864, "best_so_far": 0.09763296693563461}
+{"call": 30299, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8740748167037964, "best_so_far": 0.09763296693563461}
+{"call": 30300, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.0501290559768677, "best_so_far": 0.09763296693563461}
+{"call": 30301, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9012818932533264, "best_so_far": 0.09763296693563461}
+{"call": 30302, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7444067597389221, "best_so_far": 0.09763296693563461}
+{"call": 30303, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1", "score": -0.7037681341171265, "best_so_far": 0.09763296693563461}
+{"call": 30304, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3sc(C)cc3C2)cc1", "score": -0.8326568603515625, "best_so_far": 0.09763296693563461}
+{"call": 30305, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3sc(C)cc3C2)cc1", "score": -0.8330512642860413, "best_so_far": 0.09763296693563461}
+{"call": 30306, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3sc(C)cc3C2)cn1", "score": -0.7291572093963623, "best_so_far": 0.09763296693563461}
+{"call": 30307, "smiles": "C[C@@H]1CCC[C@H](c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)C1", "score": -0.03327428549528122, "best_so_far": 0.09763296693563461}
+{"call": 30308, "smiles": "C[C@@H]1CCC[C@H](c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)C1", "score": -0.036131326109170914, "best_so_far": 0.09763296693563461}
+{"call": 30309, "smiles": "C[C@@H]1CCC[C@H](c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)C1", "score": 0.00764938909560442, "best_so_far": 0.09763296693563461}
+{"call": 30310, "smiles": "C[C@@H]1CCC[C@H](c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)C1", "score": -0.025691695511341095, "best_so_far": 0.09763296693563461}
+{"call": 30311, "smiles": "C[NH+]1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)CC1", "score": 0.017467811703681946, "best_so_far": 0.09763296693563461}
+{"call": 30312, "smiles": "C[NH+]1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)CC1", "score": 0.004587387200444937, "best_so_far": 0.09763296693563461}
+{"call": 30313, "smiles": "C[NH+]1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)CC1", "score": -0.06060750409960747, "best_so_far": 0.09763296693563461}
+{"call": 30314, "smiles": "C[NH+]1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)CC1", "score": -0.049879610538482666, "best_so_far": 0.09763296693563461}
+{"call": 30315, "smiles": "C[NH+]1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)CC1", "score": 0.014299570582807064, "best_so_far": 0.09763296693563461}
+{"call": 30316, "smiles": "C[NH+]1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)CC1", "score": -0.04073264077305794, "best_so_far": 0.09763296693563461}
+{"call": 30317, "smiles": "C[NH+]1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)CC1", "score": -0.13499236106872559, "best_so_far": 0.09763296693563461}
+{"call": 30318, "smiles": "C[NH+]1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2F)C3)CC1", "score": -0.12184660881757736, "best_so_far": 0.09763296693563461}
+{"call": 30319, "smiles": "Cc1ccc(C(=O)N2CCn3c(nnc3[C@H]3CCC[C@@H](C)C3)C2)c(F)c1", "score": -0.12504564225673676, "best_so_far": 0.09763296693563461}
+{"call": 30320, "smiles": "Cc1ccc(C(=O)N2CCn3c(nnc3[C@H]3CCC[C@@H](C)C3)C2)c(F)c1", "score": -0.09673228859901428, "best_so_far": 0.09763296693563461}
+{"call": 30321, "smiles": "Cc1ccc(C(=O)N2CCn3c(nnc3[C@H]3CCC[C@@H](C)C3)C2)c(F)c1", "score": -0.09624367952346802, "best_so_far": 0.09763296693563461}
+{"call": 30322, "smiles": "Cc1ccc(C(=O)N2CCn3c(nnc3[C@H]3CCC[C@@H](C)C3)C2)c(F)c1", "score": -0.09591291099786758, "best_so_far": 0.09763296693563461}
+{"call": 30323, "smiles": "CC1CCC(C(=O)N2CCn3c(nnc3-c3ccc(F)cc3F)C2)CC1", "score": 0.04632645845413208, "best_so_far": 0.09763296693563461}
+{"call": 30324, "smiles": "CC1CCC(C(=O)N2CCn3c(nnc3-c3ccc(F)cc3F)C2)CC1", "score": 0.05642787367105484, "best_so_far": 0.09763296693563461}
+{"call": 30325, "smiles": "CC1CCC(C(=O)N2CCn3c(nnc3-c3ccc(F)cc3F)C2)CC1", "score": 0.04508732631802559, "best_so_far": 0.09763296693563461}
+{"call": 30326, "smiles": "CC1CCC(C(=O)N2CCn3c(nnc3-c3ccc(F)cc3F)C2)CC1", "score": -0.0757833942770958, "best_so_far": 0.09763296693563461}
+{"call": 30327, "smiles": "Cc1ccc(C(=O)N2CCn3c(nnc3C3CCN(C)CC3)C2)c(F)c1", "score": -0.13904571533203125, "best_so_far": 0.09763296693563461}
+{"call": 30328, "smiles": "Cc1ccc(C(=O)N2CCn3c(nnc3C3CCN(C)CC3)C2)c(F)c1", "score": -0.1314759999513626, "best_so_far": 0.09763296693563461}
+{"call": 30329, "smiles": "Cc1ccc(C(=O)N2CCn3c(nnc3C3CCN(C)CC3)C2)c(F)c1", "score": -0.19480296969413757, "best_so_far": 0.09763296693563461}
+{"call": 30330, "smiles": "Cc1ccc(C(=O)N2CCn3c(nnc3C3CCN(C)CC3)C2)c(F)c1", "score": -0.17055858671665192, "best_so_far": 0.09763296693563461}
+{"call": 30331, "smiles": "Cc1cc(Cl)ccc1-c1nnc2n1CCN(C(=O)C1CC[NH+](C)CC1)C2", "score": -0.059201207011938095, "best_so_far": 0.09763296693563461}
+{"call": 30332, "smiles": "Cc1cc(Cl)ccc1-c1nnc2n1CCN(C(=O)C1CC[NH+](C)CC1)C2", "score": -0.13464237749576569, "best_so_far": 0.09763296693563461}
+{"call": 30333, "smiles": "Cc1cc(Cl)ccc1-c1nnc2n1CCN(C(=O)C1CC[NH+](C)CC1)C2", "score": -0.1278199702501297, "best_so_far": 0.09763296693563461}
+{"call": 30334, "smiles": "Cc1cc(Cl)ccc1-c1nnc2n1CCN(C(=O)C1CC[NH+](C)CC1)C2", "score": -0.11844952404499054, "best_so_far": 0.09763296693563461}
+{"call": 30335, "smiles": "CC1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2N)C3)CC1", "score": -0.02606695517897606, "best_so_far": 0.09763296693563461}
+{"call": 30336, "smiles": "CC1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2N)C3)CC1", "score": -0.04121548309922218, "best_so_far": 0.09763296693563461}
+{"call": 30337, "smiles": "CC1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2N)C3)CC1", "score": -0.12273476272821426, "best_so_far": 0.09763296693563461}
+{"call": 30338, "smiles": "CC1CCC(c2nnc3n2CCN(C(=O)c2ccc(F)cc2N)C3)CC1", "score": -0.034987788647413254, "best_so_far": 0.09763296693563461}
+{"call": 30339, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "score": -1.0738881826400757, "best_so_far": 0.09763296693563461}
+{"call": 30340, "smiles": "Cc1ccc(OC2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3097612857818604, "best_so_far": 0.09763296693563461}
+{"call": 30341, "smiles": "CC(C)[C@H]1CCC[C@H](NC(=O)c2ccc3c(c2)CCN3)C1", "score": -0.9756812453269958, "best_so_far": 0.09763296693563461}
+{"call": 30342, "smiles": "Cc1ccccc1C(=O)NCc1ccc2c(c1)OCCO2", "score": -1.3330345153808594, "best_so_far": 0.09763296693563461}
+{"call": 30343, "smiles": "Cc1cc(NC(=O)c2ccc(-c3noc(C)n3)cc2)no1", "score": -1.157495379447937, "best_so_far": 0.09763296693563461}
+{"call": 30344, "smiles": "Cc1cccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)c1", "score": -1.385864019393921, "best_so_far": 0.09763296693563461}
+{"call": 30345, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0208264589309692, "best_so_far": 0.09763296693563461}
+{"call": 30346, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1903162002563477, "best_so_far": 0.09763296693563461}
+{"call": 30347, "smiles": "Clc1ccc(C[NH2+][C@H]2CCCN(c3ccc(Br)cc3)C2)cc1", "score": -0.9960998892784119, "best_so_far": 0.09763296693563461}
+{"call": 30348, "smiles": "Fc1ccc(-c2ccc(CNc3ccc(I)cc3)cc2)cc1", "score": -1.1010162830352783, "best_so_far": 0.09763296693563461}
+{"call": 30349, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)C1CC(F)(F)C1", "score": -1.1329809427261353, "best_so_far": 0.09763296693563461}
+{"call": 30350, "smiles": "Fc1ccc(C[NH+]2CCC(Oc3ccccc3)CC2)cc1Br", "score": -1.3651514053344727, "best_so_far": 0.09763296693563461}
+{"call": 30351, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3009870052337646, "best_so_far": 0.09763296693563461}
+{"call": 30352, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8820705413818359, "best_so_far": 0.09763296693563461}
+{"call": 30353, "smiles": "O=C(c1ccc(I)cc1)N1CCC2(CCN(c3cccc(Cl)c3)CC2)C1", "score": -0.6387439370155334, "best_so_far": 0.09763296693563461}
+{"call": 30354, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N1CCCC[C@H]1Cc1ccc(Br)cc1", "score": -0.8979105353355408, "best_so_far": 0.09763296693563461}
+{"call": 30355, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0395523309707642, "best_so_far": 0.09763296693563461}
+{"call": 30356, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.2345632314682007, "best_so_far": 0.09763296693563461}
+{"call": 30357, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1498903036117554, "best_so_far": 0.09763296693563461}
+{"call": 30358, "smiles": "O=C(Cc1ccccc1Br)Nc1ccc(N2CCOCC2)cc1", "score": -1.251115322113037, "best_so_far": 0.09763296693563461}
+{"call": 30359, "smiles": "Cn1cc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)cn1", "score": -1.00421941280365, "best_so_far": 0.09763296693563461}
+{"call": 30360, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0770416259765625, "best_so_far": 0.09763296693563461}
+{"call": 30361, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "score": -0.9925471544265747, "best_so_far": 0.09763296693563461}
+{"call": 30362, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382982730865479, "best_so_far": 0.09763296693563461}
+{"call": 30363, "smiles": "Cc1cc(NCc2ccc(-c3ccccc3)cc2)ccc1Br", "score": -1.162316918373108, "best_so_far": 0.09763296693563461}
+{"call": 30364, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1cccc(Cl)c1", "score": -1.0289305448532104, "best_so_far": 0.09763296693563461}
+{"call": 30365, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.910210907459259, "best_so_far": 0.09763296693563461}
+{"call": 30366, "smiles": "Cc1ccccc1NC(=O)c1ccc(N2CCN(C)CC2)cc1", "score": -1.1232389211654663, "best_so_far": 0.09763296693563461}
+{"call": 30367, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.2956597805023193, "best_so_far": 0.09763296693563461}
+{"call": 30368, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0598286390304565, "best_so_far": 0.09763296693563461}
+{"call": 30369, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0141277313232422, "best_so_far": 0.09763296693563461}
+{"call": 30370, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(Br)cc2)c(F)c1", "score": -0.7835605144500732, "best_so_far": 0.09763296693563461}
+{"call": 30371, "smiles": "O=C(Nc1cc(-c2ccccc2)on1)c1noc2c1CCCC2", "score": -1.0317420959472656, "best_so_far": 0.09763296693563461}
+{"call": 30372, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC2(CCN(c3ccccc3)CC2)C1", "score": -0.7832807302474976, "best_so_far": 0.09763296693563461}
+{"call": 30373, "smiles": "C[C@@H]1CCc2c(C(=O)NCc3ccc(Br)cc3)noc2C1", "score": -0.939126193523407, "best_so_far": 0.09763296693563461}
+{"call": 30374, "smiles": "O=C([C@H]1CCc2ccccc2[S+]([O-])CC1)N1CCN(c2ccccc2)CC1", "score": -0.6741933822631836, "best_so_far": 0.09763296693563461}
+{"call": 30375, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6958545446395874, "best_so_far": 0.09763296693563461}
+{"call": 30376, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(I)cc1F", "score": -0.9143580198287964, "best_so_far": 0.09763296693563461}
+{"call": 30377, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.2408113479614258, "best_so_far": 0.09763296693563461}
+{"call": 30378, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cc(F)ccc1F", "score": -1.0664994716644287, "best_so_far": 0.09763296693563461}
+{"call": 30379, "smiles": "[NH3+]c1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0057557821273804, "best_so_far": 0.09763296693563461}
+{"call": 30380, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9611766934394836, "best_so_far": 0.09763296693563461}
+{"call": 30381, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.44913771748542786, "best_so_far": 0.09763296693563461}
+{"call": 30382, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.130117416381836, "best_so_far": 0.09763296693563461}
+{"call": 30383, "smiles": "Cc1cccc(C(=O)N2CCN(CC[NH+]3CCCCC3)CC2)c1", "score": -1.3670742511749268, "best_so_far": 0.09763296693563461}
+{"call": 30384, "smiles": "O=C(CC1CCCCC1)N1CCN(C(=O)c2ccsc2)CC1", "score": -1.4238591194152832, "best_so_far": 0.09763296693563461}
+{"call": 30385, "smiles": "O=C([C@H]1CCOC2(CCCCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0537567138671875, "best_so_far": 0.09763296693563461}
+{"call": 30386, "smiles": "Cc1cccc(CC(=O)N2CCN(C(=O)c3ccccc3)CC2)c1", "score": -1.2347153425216675, "best_so_far": 0.09763296693563461}
+{"call": 30387, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "score": -1.3641701936721802, "best_so_far": 0.09763296693563461}
+{"call": 30388, "smiles": "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)cc1", "score": -1.036191463470459, "best_so_far": 0.09763296693563461}
+{"call": 30389, "smiles": "O=C(Nc1ccc(Cl)cn1)N1CC(c2ccc(Br)cc2)C1", "score": -0.8339227437973022, "best_so_far": 0.09763296693563461}
+{"call": 30390, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8734756708145142, "best_so_far": 0.09763296693563461}
+{"call": 30391, "smiles": "O=C(NCC1CCCCC1)N1C[C@@H](O)C2(CCCCC2)C1", "score": -1.5427848100662231, "best_so_far": 0.09763296693563461}
+{"call": 30392, "smiles": "CC(C)[NH+]1CCC[C@@H](NC(=O)CCc2ccc(F)cc2)C1", "score": -1.2707138061523438, "best_so_far": 0.09763296693563461}
+{"call": 30393, "smiles": "CC(C)[NH+]1CCC[C@@H](NC(=O)c2ccc3c(c2)OCO3)C1", "score": -1.180618405342102, "best_so_far": 0.09763296693563461}
+{"call": 30394, "smiles": "Cc1ccc(NC(=O)NC[C@H]2CCCCO2)cn1", "score": -1.6525052785873413, "best_so_far": 0.09763296693563461}
+{"call": 30395, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0096378326416016, "best_so_far": 0.09763296693563461}
+{"call": 30396, "smiles": "Cc1cccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)c1", "score": -1.2164725065231323, "best_so_far": 0.09763296693563461}
+{"call": 30397, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0274378061294556, "best_so_far": 0.09763296693563461}
+{"call": 30398, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CCC[C@@H]2c2ccc(Br)cc2)C1", "score": -1.016892433166504, "best_so_far": 0.09763296693563461}
+{"call": 30399, "smiles": "CCCC[NH+]1CCCC[C@@H]1CNC(=O)C1CCOCC1", "score": -1.5939562320709229, "best_so_far": 0.09763296693563461}
+{"call": 30400, "smiles": "CC[NH+]1CCCC[C@@H]1CNC(=O)c1csc(Br)c1", "score": -1.217948079109192, "best_so_far": 0.09763296693563461}
+{"call": 30401, "smiles": "O=C1Cc2cc(C(=O)NC[C@H]3CCCCO3)ccc2N1", "score": -1.4559242725372314, "best_so_far": 0.09763296693563461}
+{"call": 30402, "smiles": "O=C(NC[C@H]1CCCOC1)N1CC[C@H](O)C2(CCCC2)C1", "score": -1.542492389678955, "best_so_far": 0.09763296693563461}
+{"call": 30403, "smiles": "O=C(c1ccccc1)N1CCN(C[C@H](O)c2ccccc2)CC1", "score": -1.4824728965759277, "best_so_far": 0.09763296693563461}
+{"call": 30404, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5545109510421753, "best_so_far": 0.09763296693563461}
+{"call": 30405, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8173368573188782, "best_so_far": 0.09763296693563461}
+{"call": 30406, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5236876010894775, "best_so_far": 0.09763296693563461}
+{"call": 30407, "smiles": "C[C@@H]1CN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC[C@H]1[NH3+]", "score": -0.5495136976242065, "best_so_far": 0.09763296693563461}
+{"call": 30408, "smiles": "C[C@H]1CCC2(CCO1)CC[C@@H](C(=O)N1CCC(c3ccccc3)CC1)C2", "score": -1.1392009258270264, "best_so_far": 0.09763296693563461}
+{"call": 30409, "smiles": "O=C([C@@H]1CC12CCCCC2)N1CCC(Oc2ccccc2)CC1", "score": -1.457856297492981, "best_so_far": 0.09763296693563461}
+{"call": 30410, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccccc3)[C@@H](C)C2)c2ccccc12", "score": -0.6915033459663391, "best_so_far": 0.09763296693563461}
+{"call": 30411, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.765946090221405, "best_so_far": 0.09763296693563461}
+{"call": 30412, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.43417859077453613, "best_so_far": 0.09763296693563461}
+{"call": 30413, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.46773046255111694, "best_so_far": 0.09763296693563461}
+{"call": 30414, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4613223969936371, "best_so_far": 0.09763296693563461}
+{"call": 30415, "smiles": "Cc1nc2ccc(C(=O)N3CCC4(C3)CN(c3ccccc3)C4)cc2[nH]1", "score": -0.708112359046936, "best_so_far": 0.09763296693563461}
+{"call": 30416, "smiles": "Cc1ccc(C(=O)N2CCc3cc(-c4ccccc4)ccc3C2)c(C)n1", "score": -0.5239566564559937, "best_so_far": 0.09763296693563461}
+{"call": 30417, "smiles": "Cc1ccc(C(=O)N2CCc3cc(-c4ccccc4)ccc3C2)c(C)c1", "score": -0.6826316714286804, "best_so_far": 0.09763296693563461}
+{"call": 30418, "smiles": "O=C(c1ccc(F)cc1)N1CCC2(CC1)CN(c1ccccc1)C2=O", "score": -0.9408332705497742, "best_so_far": 0.09763296693563461}
+{"call": 30419, "smiles": "C[C@@H](Cc1ccc(Br)cc1)NC(=O)[C@@H]1CC12CCOCC2", "score": -1.3677246570587158, "best_so_far": 0.09763296693563461}
+{"call": 30420, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)[C@H]1CCCC[NH2+]C1", "score": -1.0805515050888062, "best_so_far": 0.09763296693563461}
+{"call": 30421, "smiles": "C[C@@H]1CCCN(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)C1", "score": -1.393109679222107, "best_so_far": 0.09763296693563461}
+{"call": 30422, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(Cl)cc1)N1CCCCCC1", "score": -1.2107614278793335, "best_so_far": 0.09763296693563461}
+{"call": 30423, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(O)c2)CC1", "score": -1.168807864189148, "best_so_far": 0.09763296693563461}
+{"call": 30424, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9231131672859192, "best_so_far": 0.09763296693563461}
+{"call": 30425, "smiles": "Cc1nnc(NC(=O)[C@H]2CCC[C@H]2c2ccc(Br)cc2)s1", "score": -0.7507703304290771, "best_so_far": 0.09763296693563461}
+{"call": 30426, "smiles": "Cc1cc(NC(=O)[C@H]2CCOC2)n(-c2ccc(Cl)cc2)n1", "score": -1.0385868549346924, "best_so_far": 0.09763296693563461}
+{"call": 30427, "smiles": "O=C(Nc1ccc(F)nc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0522253513336182, "best_so_far": 0.09763296693563461}
+{"call": 30428, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9947637915611267, "best_so_far": 0.09763296693563461}
+{"call": 30429, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.1670887470245361, "best_so_far": 0.09763296693563461}
+{"call": 30430, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCc2sccc2C1", "score": -0.7753795385360718, "best_so_far": 0.09763296693563461}
+{"call": 30431, "smiles": "O=C([O-])c1ccc(NC(=O)[C@H]2COC3(CCOCC3)C2)cc1", "score": -1.535933256149292, "best_so_far": 0.09763296693563461}
+{"call": 30432, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(O)cc1)CC2", "score": -0.8500230312347412, "best_so_far": 0.09763296693563461}
+{"call": 30433, "smiles": "Cc1ccc(CNC(=O)N2CCn3nc(C)cc3C2)cc1", "score": -1.017989993095398, "best_so_far": 0.09763296693563461}
+{"call": 30434, "smiles": "Cc1ccc(CNC(=O)[C@H]2CCc3ccccc3C2)cc1", "score": -1.3969095945358276, "best_so_far": 0.09763296693563461}
+{"call": 30435, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5575494170188904, "best_so_far": 0.09763296693563461}
+{"call": 30436, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547369122505188, "best_so_far": 0.09763296693563461}
+{"call": 30437, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584795832633972, "best_so_far": 0.09763296693563461}
+{"call": 30438, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45313990116119385, "best_so_far": 0.09763296693563461}
+{"call": 30439, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.466789573431015, "best_so_far": 0.09763296693563461}
+{"call": 30440, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.6129477620124817, "best_so_far": 0.09763296693563461}
+{"call": 30441, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5204601287841797, "best_so_far": 0.09763296693563461}
+{"call": 30442, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7639320492744446, "best_so_far": 0.09763296693563461}
+{"call": 30443, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5314093232154846, "best_so_far": 0.09763296693563461}
+{"call": 30444, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273525714874268, "best_so_far": 0.09763296693563461}
+{"call": 30445, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5303561091423035, "best_so_far": 0.09763296693563461}
+{"call": 30446, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(O)nc4c3)CC2)cc1", "score": -0.5633941888809204, "best_so_far": 0.09763296693563461}
+{"call": 30447, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5975399613380432, "best_so_far": 0.09763296693563461}
+{"call": 30448, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8545150756835938, "best_so_far": 0.09763296693563461}
+{"call": 30449, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c1", "score": -0.9893096685409546, "best_so_far": 0.09763296693563461}
+{"call": 30450, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4552828371524811, "best_so_far": 0.09763296693563461}
+{"call": 30451, "smiles": "Cc1ccc(C(=O)N2CCc3cc(-c4ccccc4)ccc3C2)c(N)n1", "score": -0.5117214322090149, "best_so_far": 0.09763296693563461}
+{"call": 30452, "smiles": "Nc1ccc(C(=O)N2CCc3nc(-c4ccccc4)ccc3C2)c(O)c1", "score": -0.5340020060539246, "best_so_far": 0.09763296693563461}
+{"call": 30453, "smiles": "Cc1cc(F)ccc1C(=O)N1CCc2cc(-c3ccccc3)ccc2C1", "score": -0.6178823709487915, "best_so_far": 0.09763296693563461}
+{"call": 30454, "smiles": "O=C(c1ccc(Cl)cc1O)N1CCc2cc(-c3ccccc3)ccc2C1", "score": -0.6816955208778381, "best_so_far": 0.09763296693563461}
+{"call": 30455, "smiles": "C[C@H]1CN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CCN1C", "score": -0.481332927942276, "best_so_far": 0.09763296693563461}
+{"call": 30456, "smiles": "CC1(C)CN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CCO1", "score": -0.7883375287055969, "best_so_far": 0.09763296693563461}
+{"call": 30457, "smiles": "CC1(C)CN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CCO1", "score": -0.7871026396751404, "best_so_far": 0.09763296693563461}
+{"call": 30458, "smiles": "CC1(C)CN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CCO1", "score": -0.7892196178436279, "best_so_far": 0.09763296693563461}
+{"call": 30459, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.4436778426170349, "best_so_far": 0.09763296693563461}
+{"call": 30460, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.37837961316108704, "best_so_far": 0.09763296693563461}
+{"call": 30461, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.476997435092926, "best_so_far": 0.09763296693563461}
+{"call": 30462, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4312974512577057, "best_so_far": 0.09763296693563461}
+{"call": 30463, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccccc4)ccc3C2)c(C)c1", "score": -0.5411408543586731, "best_so_far": 0.09763296693563461}
+{"call": 30464, "smiles": "Nc1cc(F)ccc1C(=O)N1CCc2nc(-c3ccccc3)ncc2C1", "score": -0.3137073516845703, "best_so_far": 0.09763296693563461}
+{"call": 30465, "smiles": "O=C(c1ccc(Cl)cc1O)N1CCc2cc(-c3ccccc3)ccc2C1", "score": -0.6813910007476807, "best_so_far": 0.09763296693563461}
+{"call": 30466, "smiles": "Cc1cc(Br)ccc1C(=O)N1CCc2nc(-c3ccccc3)ncc2C1", "score": -0.2781732380390167, "best_so_far": 0.09763296693563461}
+{"call": 30467, "smiles": "Cc1cc(Br)ccc1C(=O)N1CCc2nc(-c3ccccc3)ncc2C1", "score": -0.26141101121902466, "best_so_far": 0.09763296693563461}
+{"call": 30468, "smiles": "Cc1cc(Br)ccc1C(=O)N1CCc2nc(-c3ccccc3)ncc2C1", "score": -0.2781795859336853, "best_so_far": 0.09763296693563461}
+{"call": 30469, "smiles": "Cc1cc(Br)ccc1C(=O)N1CCc2nc(-c3ccccc3)ncc2C1", "score": -0.278176486492157, "best_so_far": 0.09763296693563461}
+{"call": 30470, "smiles": "Cc1cc(Br)ccc1C(=O)N1CCc2nc(-c3ccccc3)ncc2C1", "score": -0.26142364740371704, "best_so_far": 0.09763296693563461}
+{"call": 30471, "smiles": "Nc1cc(F)ccc1C(=O)N1CCc2nc(-c3ccccc3)ncc2C1", "score": -0.3030317723751068, "best_so_far": 0.09763296693563461}
+{"call": 30472, "smiles": "Nc1cc(F)ccc1C(=O)N1CCc2nc(-c3ccccc3)ncc2C1", "score": -0.3061175048351288, "best_so_far": 0.09763296693563461}
+{"call": 30473, "smiles": "Nc1cc(F)ccc1C(=O)N1CCc2nc(-c3ccccc3)ncc2C1", "score": -0.30781546235084534, "best_so_far": 0.09763296693563461}
+{"call": 30474, "smiles": "Nc1cc(F)ccc1C(=O)N1CCc2nc(-c3ccccc3)ncc2C1", "score": -0.3063777983188629, "best_so_far": 0.09763296693563461}
+{"call": 30475, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.29503604769706726, "best_so_far": 0.09763296693563461}
+{"call": 30476, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2950528860092163, "best_so_far": 0.09763296693563461}
+{"call": 30477, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.29505395889282227, "best_so_far": 0.09763296693563461}
+{"call": 30478, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.277957558631897, "best_so_far": 0.09763296693563461}
+{"call": 30479, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4493679702281952, "best_so_far": 0.09763296693563461}
+{"call": 30480, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.445078581571579, "best_so_far": 0.09763296693563461}
+{"call": 30481, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4312656819820404, "best_so_far": 0.09763296693563461}
+{"call": 30482, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4493558704853058, "best_so_far": 0.09763296693563461}
+{"call": 30483, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.4572816491127014, "best_so_far": 0.09763296693563461}
+{"call": 30484, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.45661380887031555, "best_so_far": 0.09763296693563461}
+{"call": 30485, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.45692703127861023, "best_so_far": 0.09763296693563461}
+{"call": 30486, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.4433042109012604, "best_so_far": 0.09763296693563461}
+{"call": 30487, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608405530452728, "best_so_far": 0.09763296693563461}
+{"call": 30488, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.43417108058929443, "best_so_far": 0.09763296693563461}
+{"call": 30489, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846840739250183, "best_so_far": 0.09763296693563461}
+{"call": 30490, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45845916867256165, "best_so_far": 0.09763296693563461}
+{"call": 30491, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45650091767311096, "best_so_far": 0.09763296693563461}
+{"call": 30492, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46134206652641296, "best_so_far": 0.09763296693563461}
+{"call": 30493, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5558997392654419, "best_so_far": 0.09763296693563461}
+{"call": 30494, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5549363493919373, "best_so_far": 0.09763296693563461}
+{"call": 30495, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4662768244743347, "best_so_far": 0.09763296693563461}
+{"call": 30496, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44669702649116516, "best_so_far": 0.09763296693563461}
+{"call": 30497, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584759771823883, "best_so_far": 0.09763296693563461}
+{"call": 30498, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084296703338623, "best_so_far": 0.09763296693563461}
+{"call": 30499, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cn1", "score": -1.0707323551177979, "best_so_far": 0.09763296693563461}
+{"call": 30500, "smiles": "Cc1nc(NC(=O)NCCc2ccccc2)cs1", "score": -1.5957757234573364, "best_so_far": 0.09763296693563461}
+{"call": 30501, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874173998832703, "best_so_far": 0.09763296693563461}
+{"call": 30502, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9381682872772217, "best_so_far": 0.09763296693563461}
+{"call": 30503, "smiles": "C[NH+]1CCC[C@H]2CN(C(=O)NCc3cccc(Br)c3)C[C@@H]21", "score": -0.9126685261726379, "best_so_far": 0.09763296693563461}
+{"call": 30504, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.061593770980835, "best_so_far": 0.09763296693563461}
+{"call": 30505, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@H]1c1ccc(Cl)cc1)c1ccccc1O", "score": -0.9410578608512878, "best_so_far": 0.09763296693563461}
+{"call": 30506, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2cccc(F)c2)C1", "score": -1.016404628753662, "best_so_far": 0.09763296693563461}
+{"call": 30507, "smiles": "O=C1OC[C@@H](Cc2ccccc2)N1Cc1ccc(F)cc1", "score": -1.5182976722717285, "best_so_far": 0.09763296693563461}
+{"call": 30508, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8716061115264893, "best_so_far": 0.09763296693563461}
+{"call": 30509, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0208289623260498, "best_so_far": 0.09763296693563461}
+{"call": 30510, "smiles": "O=C(Cc1ccc(I)cc1)NC[C@H]1C[C@H]1C1CCOCC1", "score": -1.2763992547988892, "best_so_far": 0.09763296693563461}
+{"call": 30511, "smiles": "O=C(N[C@@H]1CC12CCC2)N1CC[C@H](c2ccc(F)cc2)C1", "score": -1.2356605529785156, "best_so_far": 0.09763296693563461}
+{"call": 30512, "smiles": "NC(=O)[C@H]1C[C@@H]1C1CCOCC1", "score": -1.803053855895996, "best_so_far": 0.09763296693563461}
+{"call": 30513, "smiles": "O=C(c1cccc(F)c1Br)N1CCC(Cc2ccccc2)CC1", "score": -0.989917516708374, "best_so_far": 0.09763296693563461}
+{"call": 30514, "smiles": "Cc1cc(N[C@H]2CCC[NH+](Cc3ccccc3)C2)nc(C)n1", "score": -1.096878170967102, "best_so_far": 0.09763296693563461}
+{"call": 30515, "smiles": "Cc1ccc(COc2ccc(C)cc2-c2ccccc2)cc1", "score": -1.380377173423767, "best_so_far": 0.09763296693563461}
+{"call": 30516, "smiles": "Cc1ccc(C(=O)NCC(C)(C)c2ccc(F)cc2)cc1", "score": -1.4092870950698853, "best_so_far": 0.09763296693563461}
+{"call": 30517, "smiles": "O=C(NCCC(=O)N1CCc2ccccc21)C1CCCCC1", "score": -1.2542978525161743, "best_so_far": 0.09763296693563461}
+{"call": 30518, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCOC2(CCCC2)C1", "score": -1.514851450920105, "best_so_far": 0.09763296693563461}
+{"call": 30519, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1ccc(-n2cccn2)cc1", "score": -1.178013801574707, "best_so_far": 0.09763296693563461}
+{"call": 30520, "smiles": "Cc1nc(N)ccc1C(=O)NC[C@H]1CCCOC(C)(C)C1", "score": -1.1504892110824585, "best_so_far": 0.09763296693563461}
+{"call": 30521, "smiles": "CC(=O)NCc1ccc(Sc2ccccc2)cc1", "score": -1.6315678358078003, "best_so_far": 0.09763296693563461}
+{"call": 30522, "smiles": "Cc1nocc1CC(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.2148373126983643, "best_so_far": 0.09763296693563461}
+{"call": 30523, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0536019802093506, "best_so_far": 0.09763296693563461}
+{"call": 30524, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.1734142303466797, "best_so_far": 0.09763296693563461}
+{"call": 30525, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -0.971272349357605, "best_so_far": 0.09763296693563461}
+{"call": 30526, "smiles": "C[C@H](C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1", "score": -1.2778007984161377, "best_so_far": 0.09763296693563461}
+{"call": 30527, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3425712585449219, "best_so_far": 0.09763296693563461}
+{"call": 30528, "smiles": "C[C@@H]1CCN(c2ccccc2)C[C@@H]1NC(=O)[C@H]1CCC[NH+](C)C1", "score": -1.0634679794311523, "best_so_far": 0.09763296693563461}
+{"call": 30529, "smiles": "O=C(Nc1ccc(Cl)cc1Br)c1ccc(-c2ccccc2)cc1", "score": -0.8757573962211609, "best_so_far": 0.09763296693563461}
+{"call": 30530, "smiles": "Oc1cccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "score": -1.4430577754974365, "best_so_far": 0.09763296693563461}
+{"call": 30531, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5407654643058777, "best_so_far": 0.09763296693563461}
+{"call": 30532, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4089212417602539, "best_so_far": 0.09763296693563461}
+{"call": 30533, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46085456013679504, "best_so_far": 0.09763296693563461}
+{"call": 30534, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0301964282989502, "best_so_far": 0.09763296693563461}
+{"call": 30535, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.2326312065124512, "best_so_far": 0.09763296693563461}
+{"call": 30536, "smiles": "O=C(NC1CC(c2cccc(Br)c2)C1)c1ccc(F)cc1", "score": -1.0087766647338867, "best_so_far": 0.09763296693563461}
+{"call": 30537, "smiles": "Clc1ncc(-c2ccccc2)c(NCc2ccc(Br)cc2)n1", "score": -0.6987762451171875, "best_so_far": 0.09763296693563461}
+{"call": 30538, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1625922918319702, "best_so_far": 0.09763296693563461}
+{"call": 30539, "smiles": "O=C([O-])C1CC[NH+](C2CCN(C(=O)c3ccc[nH]3)CC2)CC1", "score": -1.130786418914795, "best_so_far": 0.09763296693563461}
+{"call": 30540, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCOC2(CCCC2)C1", "score": -1.515366554260254, "best_so_far": 0.09763296693563461}
+{"call": 30541, "smiles": "[NH3+]c1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.5112701654434204, "best_so_far": 0.09763296693563461}
+{"call": 30542, "smiles": "CC(=O)Cc1nc2c(s1)CCN(C(=O)OC(C)(C)C)C2", "score": -0.9741193652153015, "best_so_far": 0.09763296693563461}
+{"call": 30543, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1032923460006714, "best_so_far": 0.09763296693563461}
+{"call": 30544, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)nn1", "score": -0.9819332361221313, "best_so_far": 0.09763296693563461}
+{"call": 30545, "smiles": "Cc1noc(-c2ccc(C(=O)N[C@@H]3CC[C@@H](C)C3)cc2)n1", "score": -1.0882585048675537, "best_so_far": 0.09763296693563461}
+{"call": 30546, "smiles": "Cc1ccc(NC(=O)NCC2CCOCC2)cn1", "score": -1.64299738407135, "best_so_far": 0.09763296693563461}
+{"call": 30547, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.6730583906173706, "best_so_far": 0.09763296693563461}
+{"call": 30548, "smiles": "Cc1nnc(NC(=O)c2ccoc2-c2ccc(Cl)cc2)s1", "score": -0.8793033957481384, "best_so_far": 0.09763296693563461}
+{"call": 30549, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.5008760690689087, "best_so_far": 0.09763296693563461}
+{"call": 30550, "smiles": "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.0520238876342773, "best_so_far": 0.09763296693563461}
+{"call": 30551, "smiles": "O=C([C@H](O)c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.4841543436050415, "best_so_far": 0.09763296693563461}
+{"call": 30552, "smiles": "Cc1cc(Br)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1196919679641724, "best_so_far": 0.09763296693563461}
+{"call": 30553, "smiles": "CC(CCc1ccc(Br)cc1)C(=O)OCc1ccccc1", "score": -1.4714316129684448, "best_so_far": 0.09763296693563461}
+{"call": 30554, "smiles": "O=C(OCc1ccccc1)C1CCCI(C2CCCCC2)CC1", "score": -1.4214630126953125, "best_so_far": 0.09763296693563461}
+{"call": 30555, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3008595705032349, "best_so_far": 0.09763296693563461}
+{"call": 30556, "smiles": "Fc1ccc(C[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "score": -1.2870296239852905, "best_so_far": 0.09763296693563461}
+{"call": 30557, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Br)cc2)C1=O)C1CCCCC1", "score": -1.0280189514160156, "best_so_far": 0.09763296693563461}
+{"call": 30558, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(Cl)cc1", "score": -0.8955336213111877, "best_so_far": 0.09763296693563461}
+{"call": 30559, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1", "score": -1.0795968770980835, "best_so_far": 0.09763296693563461}
+{"call": 30560, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(Cc2ccccc2)CC1", "score": -1.0119903087615967, "best_so_far": 0.09763296693563461}
+{"call": 30561, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC([C@@H](O)c2ccccc2)CC1", "score": -1.180657982826233, "best_so_far": 0.09763296693563461}
+{"call": 30562, "smiles": "O=C(c1cccc(Cl)c1F)N1CCC(Cc2ccccc2)CC1", "score": -0.8964413404464722, "best_so_far": 0.09763296693563461}
+{"call": 30563, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1852037906646729, "best_so_far": 0.09763296693563461}
+{"call": 30564, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46133309602737427, "best_so_far": 0.09763296693563461}
+{"call": 30565, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2854446470737457, "best_so_far": 0.09763296693563461}
+{"call": 30566, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.101022481918335, "best_so_far": 0.09763296693563461}
+{"call": 30567, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46132925152778625, "best_so_far": 0.09763296693563461}
+{"call": 30568, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45847049355506897, "best_so_far": 0.09763296693563461}
+{"call": 30569, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5094219446182251, "best_so_far": 0.09763296693563461}
+{"call": 30570, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46132558584213257, "best_so_far": 0.09763296693563461}
+{"call": 30571, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.510094940662384, "best_so_far": 0.09763296693563461}
+{"call": 30572, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.2671210765838623, "best_so_far": 0.09763296693563461}
+{"call": 30573, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1", "score": -0.4647056758403778, "best_so_far": 0.09763296693563461}
+{"call": 30574, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4488762617111206, "best_so_far": 0.09763296693563461}
+{"call": 30575, "smiles": "NC(=O)c1ccc(COCc2ccccc2)cc1", "score": -1.67288339138031, "best_so_far": 0.09763296693563461}
+{"call": 30576, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@H](C)O1", "score": -1.5051778554916382, "best_so_far": 0.09763296693563461}
+{"call": 30577, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.6733990907669067, "best_so_far": 0.09763296693563461}
+{"call": 30578, "smiles": "CC(C)(C)CC(O)CNCc1ccc(-c2ccccc2)cc1", "score": -1.5284429788589478, "best_so_far": 0.09763296693563461}
+{"call": 30579, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.000205397605896, "best_so_far": 0.09763296693563461}
+{"call": 30580, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)no1", "score": -1.2152209281921387, "best_so_far": 0.09763296693563461}
+{"call": 30581, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0855234861373901, "best_so_far": 0.09763296693563461}
+{"call": 30582, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9211061596870422, "best_so_far": 0.09763296693563461}
+{"call": 30583, "smiles": "[NH3+][C@H]1CCC[C@@H](NC(=O)N2CCC(c3ccc(F)cc3)CC2)C1", "score": -0.9838257431983948, "best_so_far": 0.09763296693563461}
+{"call": 30584, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)[C@@H]2CCCN(c3ccc(Cl)cc3)C2)C1", "score": -0.9985054135322571, "best_so_far": 0.09763296693563461}
+{"call": 30585, "smiles": "Cc1ccc(N2CCC[C@H](C(=O)Nc3ccccc3Cl)C2)cc1", "score": -0.9620245695114136, "best_so_far": 0.09763296693563461}
+{"call": 30586, "smiles": "CCCCC(=O)N[C@H]1CCCN(C(=O)c2ccc(C)cc2)C1", "score": -1.3706614971160889, "best_so_far": 0.09763296693563461}
+{"call": 30587, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(F)c1", "score": -1.0663986206054688, "best_so_far": 0.09763296693563461}
+{"call": 30588, "smiles": "O=C(c1ccc(F)cc1O)N1CCC(Oc2ccccc2)CC1", "score": -1.1908342838287354, "best_so_far": 0.09763296693563461}
+{"call": 30589, "smiles": "O=C(c1ccc(O)cc1F)N1CCC(Cc2ccccc2)CC1", "score": -1.2346360683441162, "best_so_far": 0.09763296693563461}
+{"call": 30590, "smiles": "CC(C)[NH+]1CCN(C(=O)N2CCC(c3ccccc3)CC2)CC1", "score": -1.1827787160873413, "best_so_far": 0.09763296693563461}
+{"call": 30591, "smiles": "CCCC(C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1", "score": -1.5399494171142578, "best_so_far": 0.09763296693563461}
+{"call": 30592, "smiles": "CC1CCCC(N=C(O)C2CCCN(C(=O)OC(C)(C)C)C2)C1", "score": -1.1964257955551147, "best_so_far": 0.09763296693563461}
+{"call": 30593, "smiles": "CC1(O)CN(C2CCN(C(=O)OC(C)(C)C)CC2)C1", "score": -1.5961976051330566, "best_so_far": 0.09763296693563461}
+{"call": 30594, "smiles": "CN1CCC(O)=NC2(CCN(C(=O)OC(C)(C)C)CC2)C1=O", "score": -1.0570199489593506, "best_so_far": 0.09763296693563461}
+{"call": 30595, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5981601476669312, "best_so_far": 0.09763296693563461}
+{"call": 30596, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5238010287284851, "best_so_far": 0.09763296693563461}
+{"call": 30597, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5344721674919128, "best_so_far": 0.09763296693563461}
+{"call": 30598, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6851207613945007, "best_so_far": 0.09763296693563461}
+{"call": 30599, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CNC4=O)CC2)cc1", "score": -0.7064527273178101, "best_so_far": 0.09763296693563461}
+{"call": 30600, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5867429971694946, "best_so_far": 0.09763296693563461}
+{"call": 30601, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5006815791130066, "best_so_far": 0.09763296693563461}
+{"call": 30602, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.32974717020988464, "best_so_far": 0.09763296693563461}
+{"call": 30603, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4312855899333954, "best_so_far": 0.09763296693563461}
+{"call": 30604, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4613259732723236, "best_so_far": 0.09763296693563461}
+{"call": 30605, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7701270580291748, "best_so_far": 0.09763296693563461}
+{"call": 30606, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5197827816009521, "best_so_far": 0.09763296693563461}
+{"call": 30607, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5206965804100037, "best_so_far": 0.09763296693563461}
+{"call": 30608, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c4cccnc34)CC2)cc1", "score": -0.49329009652137756, "best_so_far": 0.09763296693563461}
+{"call": 30609, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "score": -0.5374581217765808, "best_so_far": 0.09763296693563461}
+{"call": 30610, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46133285760879517, "best_so_far": 0.09763296693563461}
+{"call": 30611, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5755793452262878, "best_so_far": 0.09763296693563461}
+{"call": 30612, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.47706615924835205, "best_so_far": 0.09763296693563461}
+{"call": 30613, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.77178955078125, "best_so_far": 0.09763296693563461}
+{"call": 30614, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.5426759123802185, "best_so_far": 0.09763296693563461}
+{"call": 30615, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6916818618774414, "best_so_far": 0.09763296693563461}
+{"call": 30616, "smiles": "Nc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.4949556589126587, "best_so_far": 0.09763296693563461}
+{"call": 30617, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584571123123169, "best_so_far": 0.09763296693563461}
+{"call": 30618, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608553349971771, "best_so_far": 0.09763296693563461}
+{"call": 30619, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1", "score": -0.46041354537010193, "best_so_far": 0.09763296693563461}
+{"call": 30620, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.45931175351142883, "best_so_far": 0.09763296693563461}
+{"call": 30621, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4cccc(F)c4)CC3)c2n1", "score": -0.491889625787735, "best_so_far": 0.09763296693563461}
+{"call": 30622, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5303671360015869, "best_so_far": 0.09763296693563461}
+{"call": 30623, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8897244930267334, "best_so_far": 0.09763296693563461}
+{"call": 30624, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4274521470069885, "best_so_far": 0.09763296693563461}
+{"call": 30625, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7683748602867126, "best_so_far": 0.09763296693563461}
+{"call": 30626, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3847540616989136, "best_so_far": 0.09763296693563461}
+{"call": 30627, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611234426498413, "best_so_far": 0.09763296693563461}
+{"call": 30628, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4518680274486542, "best_so_far": 0.09763296693563461}
+{"call": 30629, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34817415475845337, "best_so_far": 0.09763296693563461}
+{"call": 30630, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3453679382801056, "best_so_far": 0.09763296693563461}
+{"call": 30631, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4867875277996063, "best_so_far": 0.09763296693563461}
+{"call": 30632, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4036613702774048, "best_so_far": 0.09763296693563461}
+{"call": 30633, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3873694837093353, "best_so_far": 0.09763296693563461}
+{"call": 30634, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39608603715896606, "best_so_far": 0.09763296693563461}
+{"call": 30635, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3280177116394043, "best_so_far": 0.09763296693563461}
+{"call": 30636, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3421648442745209, "best_so_far": 0.09763296693563461}
+{"call": 30637, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.332821249961853, "best_so_far": 0.09763296693563461}
+{"call": 30638, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3261317014694214, "best_so_far": 0.09763296693563461}
+{"call": 30639, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.44497939944267273, "best_so_far": 0.09763296693563461}
+{"call": 30640, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4449979066848755, "best_so_far": 0.09763296693563461}
+{"call": 30641, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.5261309146881104, "best_so_far": 0.09763296693563461}
+{"call": 30642, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4415110647678375, "best_so_far": 0.09763296693563461}
+{"call": 30643, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46085721254348755, "best_so_far": 0.09763296693563461}
+{"call": 30644, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084901690483093, "best_so_far": 0.09763296693563461}
+{"call": 30645, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584690034389496, "best_so_far": 0.09763296693563461}
+{"call": 30646, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584563076496124, "best_so_far": 0.09763296693563461}
+{"call": 30647, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.46091708540916443, "best_so_far": 0.09763296693563461}
+{"call": 30648, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4568324089050293, "best_so_far": 0.09763296693563461}
+{"call": 30649, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4618355631828308, "best_so_far": 0.09763296693563461}
+{"call": 30650, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.5499476194381714, "best_so_far": 0.09763296693563461}
+{"call": 30651, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1", "score": -0.4647057354450226, "best_so_far": 0.09763296693563461}
+{"call": 30652, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1", "score": -0.4726736545562744, "best_so_far": 0.09763296693563461}
+{"call": 30653, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1", "score": -0.46259382367134094, "best_so_far": 0.09763296693563461}
+{"call": 30654, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1", "score": -0.43645402789115906, "best_so_far": 0.09763296693563461}
+{"call": 30655, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4450913667678833, "best_so_far": 0.09763296693563461}
+{"call": 30656, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45845478773117065, "best_so_far": 0.09763296693563461}
+{"call": 30657, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46085330843925476, "best_so_far": 0.09763296693563461}
+{"call": 30658, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608486294746399, "best_so_far": 0.09763296693563461}
+{"call": 30659, "smiles": "Cc1ccc(C(=O)NC[C@@H]2CCC3(CC[NH2+]CC3)O2)cc1", "score": -1.5679876804351807, "best_so_far": 0.09763296693563461}
+{"call": 30660, "smiles": "Cc1cccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1", "score": -1.3051142692565918, "best_so_far": 0.09763296693563461}
+{"call": 30661, "smiles": "Cc1cc(C(=O)Nc2cc(Br)ccc2N2CCCC2)no1", "score": -0.9703139066696167, "best_so_far": 0.09763296693563461}
+{"call": 30662, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700126886367798, "best_so_far": 0.09763296693563461}
+{"call": 30663, "smiles": "Cc1ccc(C)c(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c1", "score": -1.1476414203643799, "best_so_far": 0.09763296693563461}
+{"call": 30664, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nc1)N1CCOC2(CCCCC2)C1", "score": -0.9952663779258728, "best_so_far": 0.09763296693563461}
+{"call": 30665, "smiles": "Cc1cccc(C(=O)CNC(=O)c2ccc(F)cc2)c1", "score": -1.3850558996200562, "best_so_far": 0.09763296693563461}
+{"call": 30666, "smiles": "CC1CC[NH+](CC2CCN(C(=O)c3ncccc3Cl)CC2)CC1", "score": -0.8319811820983887, "best_so_far": 0.09763296693563461}
+{"call": 30667, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.1406559944152832, "best_so_far": 0.09763296693563461}
+{"call": 30668, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ncccc3C)CC2)cc1", "score": -1.106276273727417, "best_so_far": 0.09763296693563461}
+{"call": 30669, "smiles": "C[C@H]1CCCC[C@@H]1[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -0.9827380180358887, "best_so_far": 0.09763296693563461}
+{"call": 30670, "smiles": "Clc1ccc(C[NH+]2CCNCC2)cc1", "score": -1.7579597234725952, "best_so_far": 0.09763296693563461}
+{"call": 30671, "smiles": "Fc1ccc(-c2noc(CCOc3ccc(Cl)cc3)n2)cc1", "score": -1.105294108390808, "best_so_far": 0.09763296693563461}
+{"call": 30672, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5904651880264282, "best_so_far": 0.09763296693563461}
+{"call": 30673, "smiles": "CC(C)(O)CC(=O)NCc1ccccc1", "score": -1.8246678113937378, "best_so_far": 0.09763296693563461}
+{"call": 30674, "smiles": "C#CCN=C(O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1323126554489136, "best_so_far": 0.09763296693563461}
+{"call": 30675, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC(c2ccccc2)CC1", "score": -0.8934321403503418, "best_so_far": 0.09763296693563461}
+{"call": 30676, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.8574680089950562, "best_so_far": 0.09763296693563461}
+{"call": 30677, "smiles": "O=C(Nc1ccccc1-c1ccccc1)[C@H]1CC12CCOCC2", "score": -1.4220377206802368, "best_so_far": 0.09763296693563461}
+{"call": 30678, "smiles": "Cc1ccc(C(=O)N2CCC[C@@H]2Cc2csc(C)n2)cc1", "score": -0.9795607328414917, "best_so_far": 0.09763296693563461}
+{"call": 30679, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)N1CCC(c2cccc(F)c2)CC1", "score": -0.9283238649368286, "best_so_far": 0.09763296693563461}
+{"call": 30680, "smiles": "Cc1ccc(-c2cc(N)nc(SCc3ccccc3)n2)cc1", "score": -0.9293048977851868, "best_so_far": 0.09763296693563461}
+{"call": 30681, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.035465955734253, "best_so_far": 0.09763296693563461}
+{"call": 30682, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.4313135147094727, "best_so_far": 0.09763296693563461}
+{"call": 30683, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8575344681739807, "best_so_far": 0.09763296693563461}
+{"call": 30684, "smiles": "Cn1ccc(NC(=O)c2cc(-c3cccc(Br)c3)on2)n1", "score": -1.016061782836914, "best_so_far": 0.09763296693563461}
+{"call": 30685, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2cccc(Br)c2)CC1", "score": -0.9321238398551941, "best_so_far": 0.09763296693563461}
+{"call": 30686, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(Cl)c1", "score": -1.2981643676757812, "best_so_far": 0.09763296693563461}
+{"call": 30687, "smiles": "Cc1ccc(N2CCN(C(=O)NC3CC[NH+](C)CC3)CC2)cc1", "score": -1.1139732599258423, "best_so_far": 0.09763296693563461}
+{"call": 30688, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0238263607025146, "best_so_far": 0.09763296693563461}
+{"call": 30689, "smiles": "COc1ccc(C[NH+]2C[C@@H](O)C[C@H]2c2ccc(O)cc2)cc1", "score": -1.3797237873077393, "best_so_far": 0.09763296693563461}
+{"call": 30690, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cc1", "score": -1.57596755027771, "best_so_far": 0.09763296693563461}
+{"call": 30691, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCC2CCCCC2)CC1", "score": -1.3685823678970337, "best_so_far": 0.09763296693563461}
+{"call": 30692, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "score": -0.8446033000946045, "best_so_far": 0.09763296693563461}
+{"call": 30693, "smiles": "Cc1ccc(C(=O)N2CCN(CC(O)=Nc3ccsc3C)CC2)cc1", "score": -0.8768232464790344, "best_so_far": 0.09763296693563461}
+{"call": 30694, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0197999477386475, "best_so_far": 0.09763296693563461}
+{"call": 30695, "smiles": "O=C(C1OCCc2ccccc21)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.8566871881484985, "best_so_far": 0.09763296693563461}
+{"call": 30696, "smiles": "Fc1ccc(CN2CCC(Oc3ccc(F)cc3)CC2)cc1", "score": -1.3479334115982056, "best_so_far": 0.09763296693563461}
+{"call": 30697, "smiles": "O=C(c1ncccc1F)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -0.8230854272842407, "best_so_far": 0.09763296693563461}
+{"call": 30698, "smiles": "Cc1ncccc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.9368511438369751, "best_so_far": 0.09763296693563461}
+{"call": 30699, "smiles": "Fc1cc(NCc2ccc(N3CCOCC3)cc2)ccc1Cl", "score": -1.2172267436981201, "best_so_far": 0.09763296693563461}
+{"call": 30700, "smiles": "O=C(Nc1ccc(F)cc1)C1(c2ccc(Cl)cc2)COC1", "score": -1.2840220928192139, "best_so_far": 0.09763296693563461}
+{"call": 30701, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0913821458816528, "best_so_far": 0.09763296693563461}
+{"call": 30702, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.188780426979065, "best_so_far": 0.09763296693563461}
+{"call": 30703, "smiles": "N=C(O)CN1CCN(C(=O)COc2ccccc2)CC1", "score": -1.6093690395355225, "best_so_far": 0.09763296693563461}
+{"call": 30704, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c1", "score": -0.9644616842269897, "best_so_far": 0.09763296693563461}
+{"call": 30705, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)[C@H]3CCSC3)CC2)c1", "score": -1.0349863767623901, "best_so_far": 0.09763296693563461}
+{"call": 30706, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1481229066848755, "best_so_far": 0.09763296693563461}
+{"call": 30707, "smiles": "Cc1cccc(C(=O)N2CCC(CN3CCOC3=O)CC2)c1", "score": -1.414535641670227, "best_so_far": 0.09763296693563461}
+{"call": 30708, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C[C@@H]2C)cc1", "score": -1.1133289337158203, "best_so_far": 0.09763296693563461}
+{"call": 30709, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1622925996780396, "best_so_far": 0.09763296693563461}
+{"call": 30710, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1Cl", "score": -1.103833794593811, "best_so_far": 0.09763296693563461}
+{"call": 30711, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0314291715621948, "best_so_far": 0.09763296693563461}
+{"call": 30712, "smiles": "Cc1ccc(-c2ccc(NC(=O)c3ccccc3C)cc2)cc1", "score": -1.1596708297729492, "best_so_far": 0.09763296693563461}
+{"call": 30713, "smiles": "Cc1cccc(NC(=O)N2CCN(c3ccccc3C)CC2)c1", "score": -1.1469122171401978, "best_so_far": 0.09763296693563461}
+{"call": 30714, "smiles": "C[C@H]1CCC[C@H](NC(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -1.0809237957000732, "best_so_far": 0.09763296693563461}
+{"call": 30715, "smiles": "Oc1ccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)cc1", "score": -1.4431464672088623, "best_so_far": 0.09763296693563461}
+{"call": 30716, "smiles": "Fc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1", "score": -1.3431282043457031, "best_so_far": 0.09763296693563461}
+{"call": 30717, "smiles": "O=C(Cc1cccc(Br)c1)NCc1cc2ccccc2o1", "score": -1.4670888185501099, "best_so_far": 0.09763296693563461}
+{"call": 30718, "smiles": "[NH3+]CCCNC(=O)c1cccc(Cc2ccccc2)c1", "score": -1.6148269176483154, "best_so_far": 0.09763296693563461}
+{"call": 30719, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7882970571517944, "best_so_far": 0.09763296693563461}
+{"call": 30720, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.1456130743026733, "best_so_far": 0.09763296693563461}
+{"call": 30721, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.5501269102096558, "best_so_far": 0.09763296693563461}
+{"call": 30722, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)C1", "score": -1.007902979850769, "best_so_far": 0.09763296693563461}
+{"call": 30723, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.163065791130066, "best_so_far": 0.09763296693563461}
+{"call": 30724, "smiles": "C[C@@H]1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0392967462539673, "best_so_far": 0.09763296693563461}
+{"call": 30725, "smiles": "Cc1nccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7939665913581848, "best_so_far": 0.09763296693563461}
+{"call": 30726, "smiles": "Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccnn2C)cc1", "score": -1.2070599794387817, "best_so_far": 0.09763296693563461}
+{"call": 30727, "smiles": "O=C(c1ccccc1F)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.0957155227661133, "best_so_far": 0.09763296693563461}
+{"call": 30728, "smiles": "Nc1ccc(CN2CCC(Oc3ccc(F)cc3)CC2)cc1", "score": -1.3772199153900146, "best_so_far": 0.09763296693563461}
+{"call": 30729, "smiles": "Nc1ccccc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.0091605186462402, "best_so_far": 0.09763296693563461}
+{"call": 30730, "smiles": "Cc1ccc(CC2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.344402551651001, "best_so_far": 0.09763296693563461}
+{"call": 30731, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -0.8372474312782288, "best_so_far": 0.09763296693563461}
+{"call": 30732, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@H]2Cc3ccccc32)CC1", "score": -0.77391517162323, "best_so_far": 0.09763296693563461}
+{"call": 30733, "smiles": "Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1", "score": -1.193516731262207, "best_so_far": 0.09763296693563461}
+{"call": 30734, "smiles": "CS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.1986004114151, "best_so_far": 0.09763296693563461}
+{"call": 30735, "smiles": "O=C(c1ccccc1F)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.985697329044342, "best_so_far": 0.09763296693563461}
+{"call": 30736, "smiles": "Fc1ccc(CN2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "score": -1.2807263135910034, "best_so_far": 0.09763296693563461}
+{"call": 30737, "smiles": "Fc1ccc(CN2CCC(Oc3ccc(Br)cc3)CC2)cc1", "score": -1.2155481576919556, "best_so_far": 0.09763296693563461}
+{"call": 30738, "smiles": "CC(C)CC(=O)N1CCC([NH2+]Cc2ccc(Cl)cc2)CC1", "score": -1.274121880531311, "best_so_far": 0.09763296693563461}
+{"call": 30739, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2Cl)CC1", "score": -0.9652999043464661, "best_so_far": 0.09763296693563461}
+{"call": 30740, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.6997300982475281, "best_so_far": 0.09763296693563461}
+{"call": 30741, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](CCN2CCOCC2)CC1", "score": -1.260932445526123, "best_so_far": 0.09763296693563461}
+{"call": 30742, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.718302309513092, "best_so_far": 0.09763296693563461}
+{"call": 30743, "smiles": "Cc1ccc(OC2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3593342304229736, "best_so_far": 0.09763296693563461}
+{"call": 30744, "smiles": "CC(C)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "score": -0.838014543056488, "best_so_far": 0.09763296693563461}
+{"call": 30745, "smiles": "Cc1ccc(CC2CCN(C(=O)c3ncccc3[NH3+])CC2)cc1", "score": -1.1428139209747314, "best_so_far": 0.09763296693563461}
+{"call": 30746, "smiles": "Cc1cccnc1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -0.8864226937294006, "best_so_far": 0.09763296693563461}
+{"call": 30747, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "score": -0.835216760635376, "best_so_far": 0.09763296693563461}
+{"call": 30748, "smiles": "CC(C)(C)N=C(O)CN1CCN(C(=O)c2ccc(I)cc2)CC1", "score": -0.9082024097442627, "best_so_far": 0.09763296693563461}
+{"call": 30749, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.6737477779388428, "best_so_far": 0.09763296693563461}
+{"call": 30750, "smiles": "Nc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.6852408647537231, "best_so_far": 0.09763296693563461}
+{"call": 30751, "smiles": "Cc1ccc([C@@H]2C[C@H](NC(=O)c3ccccc3O)CCO2)cc1", "score": -1.236725091934204, "best_so_far": 0.09763296693563461}
+{"call": 30752, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(I)cc2)CC1", "score": -0.9131938219070435, "best_so_far": 0.09763296693563461}
+{"call": 30753, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9110904932022095, "best_so_far": 0.09763296693563461}
+{"call": 30754, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)nc1", "score": -1.088476300239563, "best_so_far": 0.09763296693563461}
+{"call": 30755, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.3707902431488037, "best_so_far": 0.09763296693563461}
+{"call": 30756, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6469106078147888, "best_so_far": 0.09763296693563461}
+{"call": 30757, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.798792839050293, "best_so_far": 0.09763296693563461}
+{"call": 30758, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8235061764717102, "best_so_far": 0.09763296693563461}
+{"call": 30759, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(I)cc4)CC3)ccc21", "score": -0.3986212909221649, "best_so_far": 0.09763296693563461}
+{"call": 30760, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4n3)CC2)cc1", "score": -0.5971323847770691, "best_so_far": 0.09763296693563461}
+{"call": 30761, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8918675184249878, "best_so_far": 0.09763296693563461}
+{"call": 30762, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6008320450782776, "best_so_far": 0.09763296693563461}
+{"call": 30763, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.70466947555542, "best_so_far": 0.09763296693563461}
+{"call": 30764, "smiles": "Cn1cc(N=C(O)CN2CCN(C(=O)c3ccc(F)cc3)CC2)cn1", "score": -0.9097155928611755, "best_so_far": 0.09763296693563461}
+{"call": 30765, "smiles": "O=C(c1ccc(Cl)cc1)N1CCNCC1", "score": -1.6316925287246704, "best_so_far": 0.09763296693563461}
+{"call": 30766, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.6737442016601562, "best_so_far": 0.09763296693563461}
+{"call": 30767, "smiles": "Cc1ccc(N2CCN(C(=O)NC3CC[NH+](C)CC3)CC2)cc1", "score": -1.2438011169433594, "best_so_far": 0.09763296693563461}
+{"call": 30768, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9248800873756409, "best_so_far": 0.09763296693563461}
+{"call": 30769, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9499386548995972, "best_so_far": 0.09763296693563461}
+{"call": 30770, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8608571887016296, "best_so_far": 0.09763296693563461}
+{"call": 30771, "smiles": "O=C(c1ccc(Cl)cc1)N1CCNCC1", "score": -1.6348357200622559, "best_so_far": 0.09763296693563461}
+{"call": 30772, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "score": -0.8389668464660645, "best_so_far": 0.09763296693563461}
+{"call": 30773, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1", "score": -0.5997300744056702, "best_so_far": 0.09763296693563461}
+{"call": 30774, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -0.8949299454689026, "best_so_far": 0.09763296693563461}
+{"call": 30775, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1)C(C)(C)C", "score": -0.7381138205528259, "best_so_far": 0.09763296693563461}
+{"call": 30776, "smiles": "COc1ccc(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)cc1", "score": -1.1317194700241089, "best_so_far": 0.09763296693563461}
+{"call": 30777, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C(C)(C)C(C)C)CC2)cc1", "score": -0.8824585676193237, "best_so_far": 0.09763296693563461}
+{"call": 30778, "smiles": "C[C@@H](CCC(C)(C)C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8918147683143616, "best_so_far": 0.09763296693563461}
+{"call": 30779, "smiles": "CC(C)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "score": -0.795159101486206, "best_so_far": 0.09763296693563461}
+{"call": 30780, "smiles": "CC(C)C1CCN(Cc2noc(-c3ccc(Cl)cc3)n2)CC1", "score": -0.7741201519966125, "best_so_far": 0.09763296693563461}
+{"call": 30781, "smiles": "CN(C)C1CCN(Cc2nnc(-c3ccc(F)cc3)o2)CC1", "score": -0.876052737236023, "best_so_far": 0.09763296693563461}
+{"call": 30782, "smiles": "C[C@@H](O)C1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1", "score": -1.2422199249267578, "best_so_far": 0.09763296693563461}
+{"call": 30783, "smiles": "Nc1ccccc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.0199764966964722, "best_so_far": 0.09763296693563461}
+{"call": 30784, "smiles": "Cc1ccc(CC2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.1758363246917725, "best_so_far": 0.09763296693563461}
+{"call": 30785, "smiles": "O=C(c1ncccc1O)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -0.9262568354606628, "best_so_far": 0.09763296693563461}
+{"call": 30786, "smiles": "Nc1cccnc1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -0.8408504724502563, "best_so_far": 0.09763296693563461}
+{"call": 30787, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.4653349816799164, "best_so_far": 0.09763296693563461}
+{"call": 30788, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.3723285496234894, "best_so_far": 0.09763296693563461}
+{"call": 30789, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.37048518657684326, "best_so_far": 0.09763296693563461}
+{"call": 30790, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.46475106477737427, "best_so_far": 0.09763296693563461}
+{"call": 30791, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(I)cc4)CC3)ccc21", "score": -0.407256543636322, "best_so_far": 0.09763296693563461}
+{"call": 30792, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(I)cc4)CC3)ccc21", "score": -0.4077069163322449, "best_so_far": 0.09763296693563461}
+{"call": 30793, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(I)cc4)CC3)ccc21", "score": -0.3984106779098511, "best_so_far": 0.09763296693563461}
+{"call": 30794, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(I)cc4)CC3)ccc21", "score": -0.3967473804950714, "best_so_far": 0.09763296693563461}
+{"call": 30795, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4n3)CC2)cc1", "score": -0.6003237366676331, "best_so_far": 0.09763296693563461}
+{"call": 30796, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4n3)CC2)cc1", "score": -0.6009286046028137, "best_so_far": 0.09763296693563461}
+{"call": 30797, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4n3)CC2)cc1", "score": -0.6025252938270569, "best_so_far": 0.09763296693563461}
+{"call": 30798, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4n3)CC2)cc1", "score": -0.6939402222633362, "best_so_far": 0.09763296693563461}
+{"call": 30799, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1", "score": -0.5961762070655823, "best_so_far": 0.09763296693563461}
+{"call": 30800, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1", "score": -0.5997394323348999, "best_so_far": 0.09763296693563461}
+{"call": 30801, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1", "score": -0.6014436483383179, "best_so_far": 0.09763296693563461}
+{"call": 30802, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1", "score": -0.5997470021247864, "best_so_far": 0.09763296693563461}
+{"call": 30803, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6010237336158752, "best_so_far": 0.09763296693563461}
+{"call": 30804, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.5721896886825562, "best_so_far": 0.09763296693563461}
+{"call": 30805, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6014822125434875, "best_so_far": 0.09763296693563461}
+{"call": 30806, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.5956623554229736, "best_so_far": 0.09763296693563461}
+{"call": 30807, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6535040140151978, "best_so_far": 0.09763296693563461}
+{"call": 30808, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6505904793739319, "best_so_far": 0.09763296693563461}
+{"call": 30809, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.650593638420105, "best_so_far": 0.09763296693563461}
+{"call": 30810, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6525880694389343, "best_so_far": 0.09763296693563461}
+{"call": 30811, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1)C(C)(C)C", "score": -0.7480452656745911, "best_so_far": 0.09763296693563461}
+{"call": 30812, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1)C(C)(C)C", "score": -0.7465972304344177, "best_so_far": 0.09763296693563461}
+{"call": 30813, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1)C(C)(C)C", "score": -0.7465853095054626, "best_so_far": 0.09763296693563461}
+{"call": 30814, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1)C(C)(C)C", "score": -0.7440587282180786, "best_so_far": 0.09763296693563461}
+{"call": 30815, "smiles": "CC(C)C1CCN(Cc2noc(-c3ccc(Cl)cc3)n2)CC1", "score": -0.8156790733337402, "best_so_far": 0.09763296693563461}
+{"call": 30816, "smiles": "CC(C)C1CCN(Cc2noc(-c3ccc(Cl)cc3)n2)CC1", "score": -0.7698231339454651, "best_so_far": 0.09763296693563461}
+{"call": 30817, "smiles": "CC(C)C1CCN(Cc2noc(-c3ccc(Cl)cc3)n2)CC1", "score": -0.7718057036399841, "best_so_far": 0.09763296693563461}
+{"call": 30818, "smiles": "CC(C)C1CCN(Cc2noc(-c3ccc(Cl)cc3)n2)CC1", "score": -0.7642771005630493, "best_so_far": 0.09763296693563461}
+{"call": 30819, "smiles": "C[C@H]1C[C@@H](NC(=O)NCc2ccccc2)CCO1", "score": -1.6934095621109009, "best_so_far": 0.09763296693563461}
+{"call": 30820, "smiles": "O=C(Cn1nnc2ccccc21)NCc1ccc(Cl)cc1", "score": -1.0311099290847778, "best_so_far": 0.09763296693563461}
+{"call": 30821, "smiles": "CC1CCN(C(=O)CNC(=O)c2cc3ccccc3[nH]2)CC1", "score": -1.1226837635040283, "best_so_far": 0.09763296693563461}
+{"call": 30822, "smiles": "Cc1ccc([C@@H]2CN(C(=O)c3ccc4cc(F)ccc4n3)CCO2)cc1", "score": -0.6489285230636597, "best_so_far": 0.09763296693563461}
+{"call": 30823, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0488166809082031, "best_so_far": 0.09763296693563461}
+{"call": 30824, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cn1", "score": -0.9636966586112976, "best_so_far": 0.09763296693563461}
+{"call": 30825, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.431145191192627, "best_so_far": 0.09763296693563461}
+{"call": 30826, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)C1CCCc2ccccc21", "score": -0.7741726636886597, "best_so_far": 0.09763296693563461}
+{"call": 30827, "smiles": "COc1ccc(NC(=O)N2CC[C@H](O)C3(CCC3)C2)cc1", "score": -1.49391508102417, "best_so_far": 0.09763296693563461}
+{"call": 30828, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)c1", "score": -0.7054747939109802, "best_so_far": 0.09763296693563461}
+{"call": 30829, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.142290472984314, "best_so_far": 0.09763296693563461}
+{"call": 30830, "smiles": "Cc1cccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c1N", "score": -1.1215647459030151, "best_so_far": 0.09763296693563461}
+{"call": 30831, "smiles": "COc1ccc(N2CC[NH+](Cc3nnc4ccccn34)CC2)cc1", "score": -1.0473905801773071, "best_so_far": 0.09763296693563461}
+{"call": 30832, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.169594168663025, "best_so_far": 0.09763296693563461}
+{"call": 30833, "smiles": "C[C@H]1C[NH+](CCNC(=O)CCc2ccc(F)cc2)CCO1", "score": -1.5521607398986816, "best_so_far": 0.09763296693563461}
+{"call": 30834, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9835737943649292, "best_so_far": 0.09763296693563461}
+{"call": 30835, "smiles": "Cc1ccc(CCN2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.4216516017913818, "best_so_far": 0.09763296693563461}
+{"call": 30836, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2s1", "score": -0.8855166435241699, "best_so_far": 0.09763296693563461}
+{"call": 30837, "smiles": "O=c1c(Nc2ccc(O)cc2)n[nH]n1Cc1ccccc1", "score": -1.3750338554382324, "best_so_far": 0.09763296693563461}
+{"call": 30838, "smiles": "Cn1cc(C(=O)NCc2cccc(N)c2)c2ccccc21", "score": -1.079322338104248, "best_so_far": 0.09763296693563461}
+{"call": 30839, "smiles": "C[C@@H]1CN(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)CCCO1", "score": -1.5062180757522583, "best_so_far": 0.09763296693563461}
+{"call": 30840, "smiles": "O=C(Nc1ccc2occc2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9626307487487793, "best_so_far": 0.09763296693563461}
+{"call": 30841, "smiles": "Cc1ccc([C@H]2CCCCN2C(=O)N[C@H]2CCCC[C@H]2O)cc1", "score": -1.0913925170898438, "best_so_far": 0.09763296693563461}
+{"call": 30842, "smiles": "Cc1nc2ccccc2n1CC(=O)NCc1ccccc1", "score": -1.2417439222335815, "best_so_far": 0.09763296693563461}
+{"call": 30843, "smiles": "Cc1cnc(CNC(=O)CSC2CCCCC2)s1", "score": -1.4084222316741943, "best_so_far": 0.09763296693563461}
+{"call": 30844, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccccc1-c1ccccc1", "score": -1.0453853607177734, "best_so_far": 0.09763296693563461}
+{"call": 30845, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(Br)cc3[nH]2)cc1", "score": -0.939647376537323, "best_so_far": 0.09763296693563461}
+{"call": 30846, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.3142836093902588, "best_so_far": 0.09763296693563461}
+{"call": 30847, "smiles": "O=C(Nc1cccc(Cl)c1)N1CCC(c2ccccc2F)CC1", "score": -0.8962532877922058, "best_so_far": 0.09763296693563461}
+{"call": 30848, "smiles": "C[NH+]1CCC(C(O)=NCC(=O)Nc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8450215458869934, "best_so_far": 0.09763296693563461}
+{"call": 30849, "smiles": "Cc1ccc(CNC(=O)CCCc2ccc(Br)cc2)cn1", "score": -1.4774818420410156, "best_so_far": 0.09763296693563461}
+{"call": 30850, "smiles": "Cc1nc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)cs1", "score": -0.8230689167976379, "best_so_far": 0.09763296693563461}
+{"call": 30851, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.4663273096084595, "best_so_far": 0.09763296693563461}
+{"call": 30852, "smiles": "O=C(Nc1ccc(Cl)nc1)[C@H]1C[C@H](c2ccc(F)cc2)C1", "score": -0.9398666024208069, "best_so_far": 0.09763296693563461}
+{"call": 30853, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382943391799927, "best_so_far": 0.09763296693563461}
+{"call": 30854, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4633595049381256, "best_so_far": 0.09763296693563461}
+{"call": 30855, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2cccc(Br)c2)CC1", "score": -0.8857820630073547, "best_so_far": 0.09763296693563461}
+{"call": 30856, "smiles": "O=C(c1ccccc1Br)N1CC[NH+](Cc2cccc(O)c2)CC1", "score": -1.0563397407531738, "best_so_far": 0.09763296693563461}
+{"call": 30857, "smiles": "Cc1c(C(=O)N2CCC[C@H](C[NH3+])C2)cnn1-c1cccc(F)c1", "score": -0.6262610554695129, "best_so_far": 0.09763296693563461}
+{"call": 30858, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCCC[C@H]1c1cccc(F)c1", "score": -0.8958477973937988, "best_so_far": 0.09763296693563461}
+{"call": 30859, "smiles": "CCCCC(=O)Nc1ccc(C(=O)N2CCO[C@H](C)C2)cc1", "score": -1.5098507404327393, "best_so_far": 0.09763296693563461}
+{"call": 30860, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1786558628082275, "best_so_far": 0.09763296693563461}
+{"call": 30861, "smiles": "CC(C)(C)c1ccc(NC(=O)N2CCCC[C@@H]([NH3+])C2)cc1", "score": -1.28438401222229, "best_so_far": 0.09763296693563461}
+{"call": 30862, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.6179059743881226, "best_so_far": 0.09763296693563461}
+{"call": 30863, "smiles": "O=C(NCC(F)(F)F)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8705087304115295, "best_so_far": 0.09763296693563461}
+{"call": 30864, "smiles": "Cc1cc(NC(=O)N2CCC[C@H]2[C@@H]2CCC[NH2+]2)ccc1Cl", "score": -0.9420772790908813, "best_so_far": 0.09763296693563461}
+{"call": 30865, "smiles": "CC(=O)c1cccc(C(=O)Nc2ccc(N)c(O)c2)c1", "score": -1.2378149032592773, "best_so_far": 0.09763296693563461}
+{"call": 30866, "smiles": "Cc1cc(I)ccc1NC(=O)N1CCC(C(F)(F)F)CC1", "score": -0.6310635805130005, "best_so_far": 0.09763296693563461}
+{"call": 30867, "smiles": "Cc1ccc(CCC(=O)NCc2ccc(C)cc2Cl)cc1", "score": -1.2211745977401733, "best_so_far": 0.09763296693563461}
+{"call": 30868, "smiles": "O=C(CS(=O)(=O)Cc1ccc(Cl)cc1)Nc1ccc(F)cc1", "score": -1.3861031532287598, "best_so_far": 0.09763296693563461}
+{"call": 30869, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.6368054747581482, "best_so_far": 0.09763296693563461}
+{"call": 30870, "smiles": "Cc1ccc(CCC(=O)NCc2cc(F)ccc2Br)cc1", "score": -1.182611346244812, "best_so_far": 0.09763296693563461}
+{"call": 30871, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903950452804565, "best_so_far": 0.09763296693563461}
+{"call": 30872, "smiles": "O=C([O-])c1ccc(NC(=O)c2ccc(Br)c(Cl)n2)cc1", "score": -0.8092230558395386, "best_so_far": 0.09763296693563461}
+{"call": 30873, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3N)CC2)cc1", "score": -1.1778775453567505, "best_so_far": 0.09763296693563461}
+{"call": 30874, "smiles": "COc1ccc(C(=O)NC2c3ccccc3CC2O)cc1", "score": -1.3767746686935425, "best_so_far": 0.09763296693563461}
+{"call": 30875, "smiles": "CC(C)(C)CC(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.5055691003799438, "best_so_far": 0.09763296693563461}
+{"call": 30876, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.1501314640045166, "best_so_far": 0.09763296693563461}
+{"call": 30877, "smiles": "Cc1ccc(C(=O)NC2CCN(c3cnn(C)c3)CC2)s1", "score": -1.016455054283142, "best_so_far": 0.09763296693563461}
+{"call": 30878, "smiles": "C[NH+]1CCC[C@@H](NC(=O)N2CCC(c3ccccc3Cl)CC2)C1", "score": -0.9101572036743164, "best_so_far": 0.09763296693563461}
+{"call": 30879, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.2552454471588135, "best_so_far": 0.09763296693563461}
+{"call": 30880, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0736135244369507, "best_so_far": 0.09763296693563461}
+{"call": 30881, "smiles": "CC(C)CC(=O)NC[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.2925728559494019, "best_so_far": 0.09763296693563461}
+{"call": 30882, "smiles": "O=C(NC[C@H](O)Cc1cccc(F)c1)c1ccc(Cl)cc1", "score": -1.297652006149292, "best_so_far": 0.09763296693563461}
+{"call": 30883, "smiles": "Cc1ccc2c(c1)CN(C(=O)C1CCN(c3ccc(F)cc3)CC1)CC2", "score": -0.6600774526596069, "best_so_far": 0.09763296693563461}
+{"call": 30884, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5534976124763489, "best_so_far": 0.09763296693563461}
+{"call": 30885, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.6039921641349792, "best_so_far": 0.09763296693563461}
+{"call": 30886, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.42104849219322205, "best_so_far": 0.09763296693563461}
+{"call": 30887, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC[C@H](c2cccc(F)c2)C1", "score": -0.6788883209228516, "best_so_far": 0.09763296693563461}
+{"call": 30888, "smiles": "CO[C@H]1CCCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C)C1", "score": -0.7137715816497803, "best_so_far": 0.09763296693563461}
+{"call": 30889, "smiles": "CO[C@H]1CCCN(C(=O)[C@@H]2CCCN(c3cccc(F)c3)C2)C1", "score": -1.0495558977127075, "best_so_far": 0.09763296693563461}
+{"call": 30890, "smiles": "Cc1cccc([C@H]2CCCN(C(=O)Cc3ccc(F)c(Cl)c3)C2)c1", "score": -0.6900006532669067, "best_so_far": 0.09763296693563461}
+{"call": 30891, "smiles": "CC(C)(O)CNC(=O)N1CCC(c2cccc(Cl)c2)CC1", "score": -1.2905598878860474, "best_so_far": 0.09763296693563461}
+{"call": 30892, "smiles": "O=C([O-])[C@@H]1CCCN(C(=O)Nc2cc(Cl)ccc2Cl)C1", "score": -0.8612598180770874, "best_so_far": 0.09763296693563461}
+{"call": 30893, "smiles": "Cc1cc(NC(=O)N2CCC[C@H](C(=O)[O-])C2)ccc1Cl", "score": -0.9690476655960083, "best_so_far": 0.09763296693563461}
+{"call": 30894, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCCN(C(=O)C(C)C)C2)s1", "score": -0.7764063477516174, "best_so_far": 0.09763296693563461}
+{"call": 30895, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.2163777351379395, "best_so_far": 0.09763296693563461}
+{"call": 30896, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.1029287576675415, "best_so_far": 0.09763296693563461}
+{"call": 30897, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.030699372291565, "best_so_far": 0.09763296693563461}
+{"call": 30898, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7781828045845032, "best_so_far": 0.09763296693563461}
+{"call": 30899, "smiles": "C[NH+]1CCN(C(=O)Nc2ccc(CCCC(=O)[O-])cc2)CC1", "score": -1.4795430898666382, "best_so_far": 0.09763296693563461}
+{"call": 30900, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1", "score": -0.8447759747505188, "best_so_far": 0.09763296693563461}
+{"call": 30901, "smiles": "C[NH+]1CCC[C@@H](NC(=O)c2ccc(CC(C)(C)O)cc2)C1", "score": -1.523552656173706, "best_so_far": 0.09763296693563461}
+{"call": 30902, "smiles": "CC(C)(O)Cc1ccc(NC(=O)c2ccc(N)cc2)cc1", "score": -1.5219130516052246, "best_so_far": 0.09763296693563461}
+{"call": 30903, "smiles": "CC(C)(CNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.0715495347976685, "best_so_far": 0.09763296693563461}
+{"call": 30904, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCC2(CCOCC2)C1", "score": -1.4641917943954468, "best_so_far": 0.09763296693563461}
+{"call": 30905, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2o1", "score": -1.0211235284805298, "best_so_far": 0.09763296693563461}
+{"call": 30906, "smiles": "CC(C)C(=O)N1CC[C@@H](NC(=O)c2ccc(Cl)cc2)C1", "score": -1.0791723728179932, "best_so_far": 0.09763296693563461}
+{"call": 30907, "smiles": "[NH3+]c1cccc(C[NH+]2CCN(C(=O)[C@H]3CC=CCC3)CC2)c1", "score": -1.4611968994140625, "best_so_far": 0.09763296693563461}
+{"call": 30908, "smiles": "O=C(c1ccccc1Br)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.945962131023407, "best_so_far": 0.09763296693563461}
+{"call": 30909, "smiles": "Cc1ncccc1C(=O)N1CC[NH+](Cc2cccc(Br)c2)CC1", "score": -0.8850322365760803, "best_so_far": 0.09763296693563461}
+{"call": 30910, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.0816631317138672, "best_so_far": 0.09763296693563461}
+{"call": 30911, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)s1", "score": -1.0416760444641113, "best_so_far": 0.09763296693563461}
+{"call": 30912, "smiles": "Cc1ncc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)s1", "score": -0.8394870162010193, "best_so_far": 0.09763296693563461}
+{"call": 30913, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0693899393081665, "best_so_far": 0.09763296693563461}
+{"call": 30914, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.020127773284912, "best_so_far": 0.09763296693563461}
+{"call": 30915, "smiles": "Cc1cc(O)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.6431338787078857, "best_so_far": 0.09763296693563461}
+{"call": 30916, "smiles": "O=C(c1cc2ccccc2nc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5354303121566772, "best_so_far": 0.09763296693563461}
+{"call": 30917, "smiles": "O=C(c1cc2ccccc2nc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.542056143283844, "best_so_far": 0.09763296693563461}
+{"call": 30918, "smiles": "Cc1cc(O)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.5747079253196716, "best_so_far": 0.09763296693563461}
+{"call": 30919, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)nc2ccccc12", "score": -0.5749363899230957, "best_so_far": 0.09763296693563461}
+{"call": 30920, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6923877000808716, "best_so_far": 0.09763296693563461}
+{"call": 30921, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5197117328643799, "best_so_far": 0.09763296693563461}
+{"call": 30922, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)c2n1", "score": -0.4979759454727173, "best_so_far": 0.09763296693563461}
+{"call": 30923, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.39731356501579285, "best_so_far": 0.09763296693563461}
+{"call": 30924, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3650934398174286, "best_so_far": 0.09763296693563461}
+{"call": 30925, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.5474016070365906, "best_so_far": 0.09763296693563461}
+{"call": 30926, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3764421045780182, "best_so_far": 0.09763296693563461}
+{"call": 30927, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2ccc(Cl)cc2C1", "score": -0.3755730986595154, "best_so_far": 0.09763296693563461}
+{"call": 30928, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2ccc(F)cc2C1", "score": -0.4866245985031128, "best_so_far": 0.09763296693563461}
+{"call": 30929, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCCCC2)C1", "score": -1.0405879020690918, "best_so_far": 0.09763296693563461}
+{"call": 30930, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2ccc(F)cc2C1", "score": -0.5661942958831787, "best_so_far": 0.09763296693563461}
+{"call": 30931, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCC[C@H](c2cccc(F)c2)C1", "score": -0.26024243235588074, "best_so_far": 0.09763296693563461}
+{"call": 30932, "smiles": "Cc1cccc(O[C@H]2CCCN(C(=O)c3ccccc3N)C2)c1", "score": -1.2966943979263306, "best_so_far": 0.09763296693563461}
+{"call": 30933, "smiles": "CN1CCCc2cc(C(=O)N3CCC[C@H](c4cccc(F)c4)C3)ccc21", "score": -0.5026310682296753, "best_so_far": 0.09763296693563461}
+{"call": 30934, "smiles": "Cc1cccc([C@H]2CCCN(C(=O)c3ccc4c(c3)OCCCO4)C2)c1", "score": -0.8668386936187744, "best_so_far": 0.09763296693563461}
+{"call": 30935, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCC[C@H](c2cccc(F)c2)C1", "score": -0.7007592916488647, "best_so_far": 0.09763296693563461}
+{"call": 30936, "smiles": "Cc1cccc([C@H]2CCCN(C(=O)Cc3ccc(Cl)c(F)c3)C2)c1", "score": -0.6758785247802734, "best_so_far": 0.09763296693563461}
+{"call": 30937, "smiles": "Cc1cc(C)cc(CC(=O)N2CCC[C@H](c3cccc(C)c3)C2)c1", "score": -0.9469418525695801, "best_so_far": 0.09763296693563461}
+{"call": 30938, "smiles": "Cc1cccc([C@H]2CCCN(C(=O)Cc3ccc(F)c(C)c3)C2)c1", "score": -0.8386189341545105, "best_so_far": 0.09763296693563461}
+{"call": 30939, "smiles": "[NH3+]C[C@H]1CCCN(C(=O)c2ccc(-c3cccc(Br)c3)nc2)C1", "score": -0.907196044921875, "best_so_far": 0.09763296693563461}
+{"call": 30940, "smiles": "Cc1ccccc1C(=O)N1CCC[C@H](Cc2cccc(N)c2)C1", "score": -1.200425624847412, "best_so_far": 0.09763296693563461}
+{"call": 30941, "smiles": "[NH3+]C[C@H]1CCCN(C(=O)c2ccc(-c3cccc(F)c3)nn2)C1", "score": -0.736177921295166, "best_so_far": 0.09763296693563461}
+{"call": 30942, "smiles": "Cn1nc(-c2cccc(Cl)c2)cc1C(=O)N1CCC[C@H](CF)C1", "score": -0.5666444301605225, "best_so_far": 0.09763296693563461}
+{"call": 30943, "smiles": "CCC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)NC(C)(C)C)C1", "score": -1.185875415802002, "best_so_far": 0.09763296693563461}
+{"call": 30944, "smiles": "CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C)C1", "score": -1.2016364336013794, "best_so_far": 0.09763296693563461}
+{"call": 30945, "smiles": "CC(C)C(=O)N1CCC[C@@H](C(=O)Nc2ccn(C)n2)C1", "score": -1.0780547857284546, "best_so_far": 0.09763296693563461}
+{"call": 30946, "smiles": "Cc1cnc(NC(=O)[C@@H]2CCCN(C(=O)C(C)C)C2)s1", "score": -0.9283435344696045, "best_so_far": 0.09763296693563461}
+{"call": 30947, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCC2(CCOCC2)C1", "score": -1.4966790676116943, "best_so_far": 0.09763296693563461}
+{"call": 30948, "smiles": "O=C(Cc1ccoc1)N[C@H]1CCC[C@@H]1c1ccc(F)cc1", "score": -1.398335337638855, "best_so_far": 0.09763296693563461}
+{"call": 30949, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2cccc(F)c2)cc1", "score": -1.4648923873901367, "best_so_far": 0.09763296693563461}
+{"call": 30950, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1475692987442017, "best_so_far": 0.09763296693563461}
+{"call": 30951, "smiles": "Cc1csc(NC(=O)[C@@H]2CCN(c3ccc(Br)cc3)C2)n1", "score": -0.8414168357849121, "best_so_far": 0.09763296693563461}
+{"call": 30952, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1074270009994507, "best_so_far": 0.09763296693563461}
+{"call": 30953, "smiles": "C[C@H]1Cc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2O1", "score": -1.4767922163009644, "best_so_far": 0.09763296693563461}
+{"call": 30954, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9437137842178345, "best_so_far": 0.09763296693563461}
+{"call": 30955, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.0205878019332886, "best_so_far": 0.09763296693563461}
+{"call": 30956, "smiles": "O=C(CC1CCCCC1)NC[C@H](O)Cc1ccc(Br)cc1", "score": -1.471891164779663, "best_so_far": 0.09763296693563461}
+{"call": 30957, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1159971952438354, "best_so_far": 0.09763296693563461}
+{"call": 30958, "smiles": "Brc1ccc(CNc2ccc(Br)cc2-c2ccccc2)cc1", "score": -0.98758465051651, "best_so_far": 0.09763296693563461}
+{"call": 30959, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)c1cccc(-c2ccc(F)cc2)c1", "score": -1.0896464586257935, "best_so_far": 0.09763296693563461}
+{"call": 30960, "smiles": "CC[C@H](C)C(=O)N[C@H]1CCC[NH+](Cc2ccc(Br)cc2)C1", "score": -1.1884522438049316, "best_so_far": 0.09763296693563461}
+{"call": 30961, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Br)cc2N)cc1", "score": -0.9008517861366272, "best_so_far": 0.09763296693563461}
+{"call": 30962, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CC[NH+](C)C[C@@H]1C1CCOCC1", "score": -1.0355619192123413, "best_so_far": 0.09763296693563461}
+{"call": 30963, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.0927547216415405, "best_so_far": 0.09763296693563461}
+{"call": 30964, "smiles": "O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0701171159744263, "best_so_far": 0.09763296693563461}
+{"call": 30965, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2F)C1)c1ccccc1", "score": -1.1885489225387573, "best_so_far": 0.09763296693563461}
+{"call": 30966, "smiles": "O=C(c1cccnc1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.956570565700531, "best_so_far": 0.09763296693563461}
+{"call": 30967, "smiles": "O=C(N[C@@H]1CCN(c2cccc(F)c2)C1=O)C1CCCCC1", "score": -1.0402913093566895, "best_so_far": 0.09763296693563461}
+{"call": 30968, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)ns1", "score": -0.9213879704475403, "best_so_far": 0.09763296693563461}
+{"call": 30969, "smiles": "Cc1cc(I)cc(OCc2ccccc2)c1-c1ccccc1", "score": -1.1220424175262451, "best_so_far": 0.09763296693563461}
+{"call": 30970, "smiles": "Cc1nn(C)cc1CN1CCC(Nc2ccccc2F)CC1", "score": -0.9212247729301453, "best_so_far": 0.09763296693563461}
+{"call": 30971, "smiles": "Cc1ccc(-n2nccc2NC(=O)[C@H]2CC[NH+](C)C2)cc1", "score": -1.1692882776260376, "best_so_far": 0.09763296693563461}
+{"call": 30972, "smiles": "Cc1ccc(NC(=O)NCc2ccccc2)cc1", "score": -1.685723066329956, "best_so_far": 0.09763296693563461}
+{"call": 30973, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.014631748199463, "best_so_far": 0.09763296693563461}
+{"call": 30974, "smiles": "O=S(=O)(NC[C@H](O)CCc1ccc(F)cc1)c1cccc(Cl)c1", "score": -1.2699406147003174, "best_so_far": 0.09763296693563461}
+{"call": 30975, "smiles": "Cc1ccc(C(=O)NCC[NH+]2CCc3ccccc3C2)c(O)c1", "score": -1.0766851902008057, "best_so_far": 0.09763296693563461}
+{"call": 30976, "smiles": "CCCCCCCCCC(=O)OCc1ccc(-c2ccccc2)cc1", "score": -1.5054987668991089, "best_so_far": 0.09763296693563461}
+{"call": 30977, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1", "score": -1.1134577989578247, "best_so_far": 0.09763296693563461}
+{"call": 30978, "smiles": "CCC(Oc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1", "score": -1.3120806217193604, "best_so_far": 0.09763296693563461}
+{"call": 30979, "smiles": "Cc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2)ncn1", "score": -0.8877187371253967, "best_so_far": 0.09763296693563461}
+{"call": 30980, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1Br", "score": -0.799589991569519, "best_so_far": 0.09763296693563461}
+{"call": 30981, "smiles": "O=C(NCc1cc2ccc(Br)cc2o1)c1ccc(F)cc1", "score": -1.0141388177871704, "best_so_far": 0.09763296693563461}
+{"call": 30982, "smiles": "Cc1cc(C)n(-c2ccc(NC(=O)c3ccccc3C)cc2)n1", "score": -0.9265318512916565, "best_so_far": 0.09763296693563461}
+{"call": 30983, "smiles": "CCCCOc1ccc(C(=O)OC(C)(C)C)cc1", "score": -1.7471736669540405, "best_so_far": 0.09763296693563461}
+{"call": 30984, "smiles": "Cc1cccnc1NC(=O)Cc1ccc(C(C)(C)C)cc1", "score": -1.2185659408569336, "best_so_far": 0.09763296693563461}
+{"call": 30985, "smiles": "CC(C)(O)CC(=O)Nc1ccc(OC(C)(C)C)cc1", "score": -1.6688401699066162, "best_so_far": 0.09763296693563461}
+{"call": 30986, "smiles": "CC(C)(C)c1ccc(-c2nc(Cc3ccccc3)no2)cc1", "score": -1.3061516284942627, "best_so_far": 0.09763296693563461}
+{"call": 30987, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)c2ccc3c(c2)OCCO3)C1", "score": -1.3523650169372559, "best_so_far": 0.09763296693563461}
+{"call": 30988, "smiles": "O=C(NC[C@@H]1CCCCO1)C1CC[NH+](C2=CCOCC2)CC1", "score": -1.518642544746399, "best_so_far": 0.09763296693563461}
+{"call": 30989, "smiles": "CC1CCN(c2ccc(CNc3ccc(I)cc3)cc2)CC1", "score": -1.1104918718338013, "best_so_far": 0.09763296693563461}
+{"call": 30990, "smiles": "Fc1ccc(NCc2ccc(Cl)cc2)c(N2CCOCC2)c1", "score": -1.0989044904708862, "best_so_far": 0.09763296693563461}
+{"call": 30991, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8492220044136047, "best_so_far": 0.09763296693563461}
+{"call": 30992, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8965475559234619, "best_so_far": 0.09763296693563461}
+{"call": 30993, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "score": -0.8485289216041565, "best_so_far": 0.09763296693563461}
+{"call": 30994, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CCCC[C@H]3O)cn2)cc1", "score": -1.0588473081588745, "best_so_far": 0.09763296693563461}
+{"call": 30995, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(Br)cc3[nH]2)cn1", "score": -0.7383103966712952, "best_so_far": 0.09763296693563461}
+{"call": 30996, "smiles": "O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(O)cc1", "score": -0.9178581833839417, "best_so_far": 0.09763296693563461}
+{"call": 30997, "smiles": "Cc1cc(Br)cc(CNC(=O)N2CCc3sccc3C2)c1", "score": -0.8203576803207397, "best_so_far": 0.09763296693563461}
+{"call": 30998, "smiles": "Cc1cccc(C(=O)NCc2ccc3nc(C)[nH]c3c2)c1", "score": -1.0219582319259644, "best_so_far": 0.09763296693563461}
+{"call": 30999, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0831773281097412, "best_so_far": 0.09763296693563461}
+{"call": 31000, "smiles": "O=C(c1ccc(Cl)cn1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.850756049156189, "best_so_far": 0.09763296693563461}
+{"call": 31001, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3C)CC2)cc1", "score": -1.1080131530761719, "best_so_far": 0.09763296693563461}
+{"call": 31002, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3Cl)CC2)cc1", "score": -1.0837658643722534, "best_so_far": 0.09763296693563461}
+{"call": 31003, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3[O-])cc2)CC1", "score": -1.1633633375167847, "best_so_far": 0.09763296693563461}
+{"call": 31004, "smiles": "O=C(Nc1ccc(F)cc1Br)c1ccc(-c2ccccc2)cc1", "score": -0.9352403283119202, "best_so_far": 0.09763296693563461}
+{"call": 31005, "smiles": "CCOc1cccc(NS(=O)(=O)c2ccc(Cl)nc2)c1", "score": -1.5286128520965576, "best_so_far": 0.09763296693563461}
+{"call": 31006, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nc[nH]c2c1", "score": -0.845257580280304, "best_so_far": 0.09763296693563461}
+{"call": 31007, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.5502760410308838, "best_so_far": 0.09763296693563461}
+{"call": 31008, "smiles": "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1cccc(O)c1", "score": -1.2085981369018555, "best_so_far": 0.09763296693563461}
+{"call": 31009, "smiles": "O=C(Nc1ccc(O)nc1)c1ccc(N2CCCC2=O)cc1", "score": -1.3056037425994873, "best_so_far": 0.09763296693563461}
+{"call": 31010, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1563258171081543, "best_so_far": 0.09763296693563461}
+{"call": 31011, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2s1", "score": -0.7696003913879395, "best_so_far": 0.09763296693563461}
+{"call": 31012, "smiles": "O=C(NCc1ccc(Br)cc1)c1cc2cc(Br)ccc2[nH]1", "score": -0.85213702917099, "best_so_far": 0.09763296693563461}
+{"call": 31013, "smiles": "O=C(NC[C@H]1CC2(CCC2)O1)c1ccc(F)c(F)c1", "score": -1.3270208835601807, "best_so_far": 0.09763296693563461}
+{"call": 31014, "smiles": "O=C(NCc1ccc(Cl)cc1)c1c[nH]c2ccc(Br)cc12", "score": -0.838703989982605, "best_so_far": 0.09763296693563461}
+{"call": 31015, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2cccc(Br)c2)o1", "score": -1.1842684745788574, "best_so_far": 0.09763296693563461}
+{"call": 31016, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3C)CC2)c1", "score": -1.066240668296814, "best_so_far": 0.09763296693563461}
+{"call": 31017, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(F)c3)C2)cn1", "score": -1.0633140802383423, "best_so_far": 0.09763296693563461}
+{"call": 31018, "smiles": "O=C(N[C@H]1CCCN(c2cccc(Cl)c2)C1)c1ccccc1F", "score": -0.977495014667511, "best_so_far": 0.09763296693563461}
+{"call": 31019, "smiles": "O=C(NCc1cc(Br)ccc1Cl)c1cc(F)c(F)cc1F", "score": -0.299817830324173, "best_so_far": 0.09763296693563461}
+{"call": 31020, "smiles": "Cc1cc(C(=O)NCc2ccc(F)cc2Br)c(F)cc1F", "score": -0.5497390031814575, "best_so_far": 0.09763296693563461}
+{"call": 31021, "smiles": "Cc1cc(F)cc(C(=O)NCc2ccc3[nH]ncc3c2)c1", "score": -1.0118188858032227, "best_so_far": 0.09763296693563461}
+{"call": 31022, "smiles": "Cc1cc(F)cc(C(=O)NCc2ccc3[nH]ncc3c2)c1", "score": -1.011842966079712, "best_so_far": 0.09763296693563461}
+{"call": 31023, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3noc(C)n3)cc2)no1", "score": -1.1666772365570068, "best_so_far": 0.09763296693563461}
+{"call": 31024, "smiles": "Cc1noc(-c2ccc(NC(=O)[C@H]3CC[C@H](C)C3)cc2)n1", "score": -1.1689907312393188, "best_so_far": 0.09763296693563461}
+{"call": 31025, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(O)cc1O", "score": -1.2458683252334595, "best_so_far": 0.09763296693563461}
+{"call": 31026, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3C)cc2)nc1", "score": -1.066729187965393, "best_so_far": 0.09763296693563461}
+{"call": 31027, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]c(C)nc3c2)cc1", "score": -1.0258138179779053, "best_so_far": 0.09763296693563461}
+{"call": 31028, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2[nH]1", "score": -1.0628693103790283, "best_so_far": 0.09763296693563461}
+{"call": 31029, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2[nH]c(O)nc2c1", "score": -1.0334025621414185, "best_so_far": 0.09763296693563461}
+{"call": 31030, "smiles": "O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(F)cc1", "score": -0.8665608167648315, "best_so_far": 0.09763296693563461}
+{"call": 31031, "smiles": "O=C(NCC(O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1", "score": -0.8850330114364624, "best_so_far": 0.09763296693563461}
+{"call": 31032, "smiles": "Cc1cc(C(=O)Nc2cccc(S(N)(=O)=O)c2C)ccc1N", "score": -0.8375469446182251, "best_so_far": 0.09763296693563461}
+{"call": 31033, "smiles": "C[C@@H](CC[NH+]1CCOCC1)NC(=O)c1ccc(F)c(F)c1", "score": -1.1758567094802856, "best_so_far": 0.09763296693563461}
+{"call": 31034, "smiles": "C[C@H](O)CNC(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -1.0228360891342163, "best_so_far": 0.09763296693563461}
+{"call": 31035, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0066745281219482, "best_so_far": 0.09763296693563461}
+{"call": 31036, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(I)cc2)CC1", "score": -0.9501368403434753, "best_so_far": 0.09763296693563461}
+{"call": 31037, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.0668537616729736, "best_so_far": 0.09763296693563461}
+{"call": 31038, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.1776816844940186, "best_so_far": 0.09763296693563461}
+{"call": 31039, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)cn1", "score": -1.0973453521728516, "best_so_far": 0.09763296693563461}
+{"call": 31040, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.00121009349823, "best_so_far": 0.09763296693563461}
+{"call": 31041, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8245959877967834, "best_so_far": 0.09763296693563461}
+{"call": 31042, "smiles": "Cc1ccc(C(=O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.5402719974517822, "best_so_far": 0.09763296693563461}
+{"call": 31043, "smiles": "O=C(NCc1cc(Cl)ccc1O)c1cc(F)c(F)cc1F", "score": -0.5208022594451904, "best_so_far": 0.09763296693563461}
+{"call": 31044, "smiles": "Cc1cc(C(=O)NCc2cc(Br)ccc2Cl)c(F)cc1F", "score": -0.38886794447898865, "best_so_far": 0.09763296693563461}
+{"call": 31045, "smiles": "O=C(NCc1cc(F)ccc1Cl)c1cc(F)c(F)cc1F", "score": -0.3975949287414551, "best_so_far": 0.09763296693563461}
+{"call": 31046, "smiles": "Cc1cc(C(=O)NCc2cc(F)ccc2F)c(F)cc1Cl", "score": -0.47084489464759827, "best_so_far": 0.09763296693563461}
+{"call": 31047, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc(Cl)c(F)cc1Cl", "score": -0.3120909631252289, "best_so_far": 0.09763296693563461}
+{"call": 31048, "smiles": "Cc1cc(O)c(C(=O)NCc2ccc(O)cc2F)cc1Br", "score": -0.7037549018859863, "best_so_far": 0.09763296693563461}
+{"call": 31049, "smiles": "Nc1ccc(C(=O)NCc2cc(F)c(F)cc2F)c(F)c1", "score": -0.5152771472930908, "best_so_far": 0.09763296693563461}
+{"call": 31050, "smiles": "Cc1ccc(C(=O)NCc2cc(O)c(F)cc2F)c(Cl)c1", "score": -0.6187015175819397, "best_so_far": 0.09763296693563461}
+{"call": 31051, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "score": -0.7944787740707397, "best_so_far": 0.09763296693563461}
+{"call": 31052, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2s1", "score": -0.974837064743042, "best_so_far": 0.09763296693563461}
+{"call": 31053, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2[nH]1", "score": -1.0684350728988647, "best_so_far": 0.09763296693563461}
+{"call": 31054, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)nc3)cc2s1", "score": -0.6907838582992554, "best_so_far": 0.09763296693563461}
+{"call": 31055, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1I", "score": -0.7819080352783203, "best_so_far": 0.09763296693563461}
+{"call": 31056, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8254896402359009, "best_so_far": 0.09763296693563461}
+{"call": 31057, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.04567551612854, "best_so_far": 0.09763296693563461}
+{"call": 31058, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.7849574089050293, "best_so_far": 0.09763296693563461}
+{"call": 31059, "smiles": "Cc1c(NC(=O)c2ccc(F)c(F)c2)cccc1S(C)(=O)=O", "score": -0.8898664712905884, "best_so_far": 0.09763296693563461}
+{"call": 31060, "smiles": "Cc1cc(C(=O)Nc2cccc(S(N)(=O)=O)c2C)ccc1F", "score": -0.807421863079071, "best_so_far": 0.09763296693563461}
+{"call": 31061, "smiles": "Cc1c(NC(=O)c2ccc(O)c(F)c2)cccc1S(N)(=O)=O", "score": -0.8608794212341309, "best_so_far": 0.09763296693563461}
+{"call": 31062, "smiles": "Cc1c(NC(=O)c2ccc(N)c(Cl)c2)cccc1S(N)(=O)=O", "score": -0.6994025707244873, "best_so_far": 0.09763296693563461}
+{"call": 31063, "smiles": "Cc1ccc(CNC(=O)c2coc3ccc(Br)cc23)cn1", "score": -0.9297223091125488, "best_so_far": 0.09763296693563461}
+{"call": 31064, "smiles": "O=C(NCc1ccc(Br)cc1)c1c[nH]c2ccc(Cl)cc12", "score": -0.8247753977775574, "best_so_far": 0.09763296693563461}
+{"call": 31065, "smiles": "O=C(NCc1ccc(Cl)nc1)c1c[nH]c2cc(F)ccc12", "score": -0.8290678858757019, "best_so_far": 0.09763296693563461}
+{"call": 31066, "smiles": "Cc1ccc(CNC(=O)c2csc3ccc(Br)cc23)cc1", "score": -0.9627453684806824, "best_so_far": 0.09763296693563461}
+{"call": 31067, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2nc(O)sc2c1", "score": -0.972437858581543, "best_so_far": 0.09763296693563461}
+{"call": 31068, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2[nH]1", "score": -0.9503600001335144, "best_so_far": 0.09763296693563461}
+{"call": 31069, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Br)cc3)ccc2[nH]1", "score": -0.8549951910972595, "best_so_far": 0.09763296693563461}
+{"call": 31070, "smiles": "Cc1ccc(CNC(=O)c2cc3cc(C)ccc3o2)cc1", "score": -1.2552262544631958, "best_so_far": 0.09763296693563461}
+{"call": 31071, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(F)cc3)cc2[nH]1", "score": -0.9469293355941772, "best_so_far": 0.09763296693563461}
+{"call": 31072, "smiles": "Cc1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1", "score": -1.5766503810882568, "best_so_far": 0.09763296693563461}
+{"call": 31073, "smiles": "Cc1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1", "score": -1.5756992101669312, "best_so_far": 0.09763296693563461}
+{"call": 31074, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(F)cc3)cc2s1", "score": -0.9572223424911499, "best_so_far": 0.09763296693563461}
+{"call": 31075, "smiles": "CC(C)N1CC[NH+](Cc2csc(-c3ccc(F)cc3)n2)CC1", "score": -0.9445815682411194, "best_so_far": 0.09763296693563461}
+{"call": 31076, "smiles": "O=C(NCc1cccc(O)c1)c1ccc2c(c1)OCCO2", "score": -1.4277249574661255, "best_so_far": 0.09763296693563461}
+{"call": 31077, "smiles": "O=C(c1cccc(Br)c1Br)N1CCN(Cc2ccccc2)CC1", "score": -0.8211809396743774, "best_so_far": 0.09763296693563461}
+{"call": 31078, "smiles": "O=C(Cc1cccc2ccccc12)N1CCN(c2ccc(Cl)cn2)CC1", "score": -0.6521735787391663, "best_so_far": 0.09763296693563461}
+{"call": 31079, "smiles": "O=C(Cc1ccc(F)cc1)NCc1nc2ccccc2[nH]1", "score": -1.297214150428772, "best_so_far": 0.09763296693563461}
+{"call": 31080, "smiles": "CCc1ncc(C(=O)NCc2ccc(Br)cc2)s1", "score": -1.262543797492981, "best_so_far": 0.09763296693563461}
+{"call": 31081, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.044245719909668, "best_so_far": 0.09763296693563461}
+{"call": 31082, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1684027910232544, "best_so_far": 0.09763296693563461}
+{"call": 31083, "smiles": "O=C(Nc1ccc(Br)cc1)[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.0599315166473389, "best_so_far": 0.09763296693563461}
+{"call": 31084, "smiles": "Cc1cccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.211440920829773, "best_so_far": 0.09763296693563461}
+{"call": 31085, "smiles": "O=C(c1cccc2ccccc12)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.4552636444568634, "best_so_far": 0.09763296693563461}
+{"call": 31086, "smiles": "Clc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1Br", "score": -1.034183382987976, "best_so_far": 0.09763296693563461}
+{"call": 31087, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3cnc(C)s3)CC2)o1", "score": -1.0700726509094238, "best_so_far": 0.09763296693563461}
+{"call": 31088, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.219367265701294, "best_so_far": 0.09763296693563461}
+{"call": 31089, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)cc1", "score": -0.9320113658905029, "best_so_far": 0.09763296693563461}
+{"call": 31090, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1419148445129395, "best_so_far": 0.09763296693563461}
+{"call": 31091, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.0389461517333984, "best_so_far": 0.09763296693563461}
+{"call": 31092, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1661533117294312, "best_so_far": 0.09763296693563461}
+{"call": 31093, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)n1", "score": -1.0684930086135864, "best_so_far": 0.09763296693563461}
+{"call": 31094, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.0179587602615356, "best_so_far": 0.09763296693563461}
+{"call": 31095, "smiles": "O=C(Nc1ccc(F)cc1O)c1ccc(N2CCCCC2)cc1", "score": -0.9992942810058594, "best_so_far": 0.09763296693563461}
+{"call": 31096, "smiles": "Cc1ccc(Br)c(NC(=O)c2ccc(N3CCOCC3)cc2)c1", "score": -1.0079671144485474, "best_so_far": 0.09763296693563461}
+{"call": 31097, "smiles": "Fc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.2837063074111938, "best_so_far": 0.09763296693563461}
+{"call": 31098, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(O)cc1)CC2", "score": -0.8690476417541504, "best_so_far": 0.09763296693563461}
+{"call": 31099, "smiles": "CC(C)(C)C(=O)Nc1ccc(OC(=O)CCCBr)cc1", "score": -1.4767796993255615, "best_so_far": 0.09763296693563461}
+{"call": 31100, "smiles": "O=C(NC1CCCC1)C(=O)N1CCC[C@@H](c2ccccc2)C1", "score": -1.3816125392913818, "best_so_far": 0.09763296693563461}
+{"call": 31101, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.8432357311248779, "best_so_far": 0.09763296693563461}
+{"call": 31102, "smiles": "COc1ccc(NCc2ccc(N)cc2OC)cc1", "score": -1.5581246614456177, "best_so_far": 0.09763296693563461}
+{"call": 31103, "smiles": "O=C(c1ccc(=O)[nH]n1)N1CCC(Cc2ccccc2)CC1", "score": -1.3931431770324707, "best_so_far": 0.09763296693563461}
+{"call": 31104, "smiles": "Nc1ccc(CNC(=O)N2Cc3ccc(Cl)cc3C2)cc1", "score": -0.9874730110168457, "best_so_far": 0.09763296693563461}
+{"call": 31105, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)N2CCCC3(CCCC3)C2)C1", "score": -1.5245587825775146, "best_so_far": 0.09763296693563461}
+{"call": 31106, "smiles": "CC[NH+]1CCC(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)CC1", "score": -1.2111693620681763, "best_so_far": 0.09763296693563461}
+{"call": 31107, "smiles": "Cc1ccc(C(=O)N2CCC([NH+]3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Cl", "score": -0.6834135055541992, "best_so_far": 0.09763296693563461}
+{"call": 31108, "smiles": "Cc1cc(C)cc(N2CCN(C(=O)NCC(C)C)CC2)c1", "score": -1.0886683464050293, "best_so_far": 0.09763296693563461}
+{"call": 31109, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5085264444351196, "best_so_far": 0.09763296693563461}
+{"call": 31110, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5576190948486328, "best_so_far": 0.09763296693563461}
+{"call": 31111, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.46498221158981323, "best_so_far": 0.09763296693563461}
+{"call": 31112, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.98276686668396, "best_so_far": 0.09763296693563461}
+{"call": 31113, "smiles": "Cc1ccccc1CN1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.4246299266815186, "best_so_far": 0.09763296693563461}
+{"call": 31114, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4608636200428009, "best_so_far": 0.09763296693563461}
+{"call": 31115, "smiles": "O=C(c1ccccc1Cl)N1CCC[C@H](Oc2ccc(Cl)cc2)C1", "score": -0.9472458362579346, "best_so_far": 0.09763296693563461}
+{"call": 31116, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.3069337606430054, "best_so_far": 0.09763296693563461}
+{"call": 31117, "smiles": "C[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.079426646232605, "best_so_far": 0.09763296693563461}
+{"call": 31118, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4cc(Cl)ccc4n3)CC2)cc1", "score": -0.5615590810775757, "best_so_far": 0.09763296693563461}
+{"call": 31119, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(N2CCOCC2)cc1", "score": -0.9422457814216614, "best_so_far": 0.09763296693563461}
+{"call": 31120, "smiles": "Cc1cccc(NC(=O)N2CC[NH+](C3CCCCCC3)CC2)c1", "score": -1.3251930475234985, "best_so_far": 0.09763296693563461}
+{"call": 31121, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1c[nH]c2ccccc12", "score": -0.9003569483757019, "best_so_far": 0.09763296693563461}
+{"call": 31122, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3Cl)cc2)cc1", "score": -0.9912624359130859, "best_so_far": 0.09763296693563461}
+{"call": 31123, "smiles": "O=C(c1cc(F)ccc1Cl)N1CCc2oc(-c3ccc(F)cc3)nc2C1", "score": -0.18534544110298157, "best_so_far": 0.09763296693563461}
+{"call": 31124, "smiles": "c1cc(N2CCOCC2)ccc1C[NH+]1CCC(c2nn[n-]n2)CC1", "score": -1.0641247034072876, "best_so_far": 0.09763296693563461}
+{"call": 31125, "smiles": "N=C(O)C1CCN(c2nc3ccccc3nc2Cc2ccccc2)CC1", "score": -0.7471551299095154, "best_so_far": 0.09763296693563461}
+{"call": 31126, "smiles": "Cc1ccc(NC(=O)N[C@@H]2CCOC3(CCCC3)C2)cc1", "score": -1.5804753303527832, "best_so_far": 0.09763296693563461}
+{"call": 31127, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0307903289794922, "best_so_far": 0.09763296693563461}
+{"call": 31128, "smiles": "O=C(COc1ccc(Br)cc1)N[C@@H]1CCC(F)(F)C1", "score": -1.3572094440460205, "best_so_far": 0.09763296693563461}
+{"call": 31129, "smiles": "C[C@H](C(=O)N[C@@H]1C[C@@H]1c1ccccc1)c1ccc(F)cc1", "score": -1.304261565208435, "best_so_far": 0.09763296693563461}
+{"call": 31130, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2578188180923462, "best_so_far": 0.09763296693563461}
+{"call": 31131, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(O)cc3)s2)n[nH]1", "score": -0.8534911870956421, "best_so_far": 0.09763296693563461}
+{"call": 31132, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.1264002323150635, "best_so_far": 0.09763296693563461}
+{"call": 31133, "smiles": "Cc1ccc2c(c1)CCN2C(=O)c1csc(-c2ccc(F)cc2)n1", "score": -0.495284765958786, "best_so_far": 0.09763296693563461}
+{"call": 31134, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.1059184074401855, "best_so_far": 0.09763296693563461}
+{"call": 31135, "smiles": "O=C(N[C@@H]1CC[C@@H](F)C1)c1cn[nH]c1-c1ccc(Cl)cc1", "score": -0.8458837270736694, "best_so_far": 0.09763296693563461}
+{"call": 31136, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2813371419906616, "best_so_far": 0.09763296693563461}
+{"call": 31137, "smiles": "O=C(N[C@@H]1CCc2ccccc21)c1ccn(C2CCCCC2)n1", "score": -0.9820835590362549, "best_so_far": 0.09763296693563461}
+{"call": 31138, "smiles": "Cc1cc(C(=O)Nc2scnc2-c2ccc(F)cc2)n[nH]1", "score": -0.9350306987762451, "best_so_far": 0.09763296693563461}
+{"call": 31139, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)oc3C2)c(O)c1", "score": -0.5636595487594604, "best_so_far": 0.09763296693563461}
+{"call": 31140, "smiles": "Cc1ccc(-c2nc3c(o2)CN(C(=O)c2ccc(Cl)cc2O)CC3)cc1", "score": -0.4155053198337555, "best_so_far": 0.09763296693563461}
+{"call": 31141, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)sc2C1", "score": -0.014694025740027428, "best_so_far": 0.09763296693563461}
+{"call": 31142, "smiles": "Nc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)oc3C2)c(F)c1", "score": -0.28006112575531006, "best_so_far": 0.09763296693563461}
+{"call": 31143, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.619787335395813, "best_so_far": 0.09763296693563461}
+{"call": 31144, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1953028440475464, "best_so_far": 0.09763296693563461}
+{"call": 31145, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.31580331921577454, "best_so_far": 0.09763296693563461}
+{"call": 31146, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5288885235786438, "best_so_far": 0.09763296693563461}
+{"call": 31147, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2494789361953735, "best_so_far": 0.09763296693563461}
+{"call": 31148, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -1.0507794618606567, "best_so_far": 0.09763296693563461}
+{"call": 31149, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1852434873580933, "best_so_far": 0.09763296693563461}
+{"call": 31150, "smiles": "Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1F", "score": -1.1183406114578247, "best_so_far": 0.09763296693563461}
+{"call": 31151, "smiles": "Cn1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -1.117111325263977, "best_so_far": 0.09763296693563461}
+{"call": 31152, "smiles": "O=C(c1csc(-c2ccc(F)cc2)n1)N1CC[C@@H](C2=CCOCC2)C1", "score": -0.7220162749290466, "best_so_far": 0.09763296693563461}
+{"call": 31153, "smiles": "C[C@@H]1CC[C@@H](NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)C1", "score": -1.0005992650985718, "best_so_far": 0.09763296693563461}
+{"call": 31154, "smiles": "Cc1ccc(-c2nc(C(=O)N3CC[C@H](O)C4(CCC4)C3)co2)cc1", "score": -0.9391968250274658, "best_so_far": 0.09763296693563461}
+{"call": 31155, "smiles": "O=C(c1ccc(I)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.22614744305610657, "best_so_far": 0.09763296693563461}
+{"call": 31156, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4132794141769409, "best_so_far": 0.09763296693563461}
+{"call": 31157, "smiles": "O=C(NCc1ccc(Br)c(Cl)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.7162815928459167, "best_so_far": 0.09763296693563461}
+{"call": 31158, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4735803008079529, "best_so_far": 0.09763296693563461}
+{"call": 31159, "smiles": "O=C(c1ccc(Cl)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4649510979652405, "best_so_far": 0.09763296693563461}
+{"call": 31160, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4174833595752716, "best_so_far": 0.09763296693563461}
+{"call": 31161, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4147025942802429, "best_so_far": 0.09763296693563461}
+{"call": 31162, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.35075128078460693, "best_so_far": 0.09763296693563461}
+{"call": 31163, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1907663345336914, "best_so_far": 0.09763296693563461}
+{"call": 31164, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(I)cc3)CC2)cc1", "score": -1.0853652954101562, "best_so_far": 0.09763296693563461}
+{"call": 31165, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(C)c3)CC2)cc1", "score": -1.162337303161621, "best_so_far": 0.09763296693563461}
+{"call": 31166, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4662759006023407, "best_so_far": 0.09763296693563461}
+{"call": 31167, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5139816403388977, "best_so_far": 0.09763296693563461}
+{"call": 31168, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)[C@H](C)C(C)C)CC2)ccc1F", "score": -0.6401280164718628, "best_so_far": 0.09763296693563461}
+{"call": 31169, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210531413555145, "best_so_far": 0.09763296693563461}
+{"call": 31170, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5218380093574524, "best_so_far": 0.09763296693563461}
+{"call": 31171, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)oc3C2)c(F)c1", "score": -0.4394170343875885, "best_so_far": 0.09763296693563461}
+{"call": 31172, "smiles": "Nc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)oc3C2)c(F)c1", "score": -0.31139108538627625, "best_so_far": 0.09763296693563461}
+{"call": 31173, "smiles": "Cc1ccc(C(=O)N2CCc3oc(-c4ccc(Cl)cc4)nc3C2)c(C)c1", "score": -0.3527956008911133, "best_so_far": 0.09763296693563461}
+{"call": 31174, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)sc3C2)c(C)c1", "score": -0.1678314059972763, "best_so_far": 0.09763296693563461}
+{"call": 31175, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1Cl", "score": -0.40788766741752625, "best_so_far": 0.09763296693563461}
+{"call": 31176, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5515020489692688, "best_so_far": 0.09763296693563461}
+{"call": 31177, "smiles": "O=C(c1ccc(O)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.46692144870758057, "best_so_far": 0.09763296693563461}
+{"call": 31178, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.49277693033218384, "best_so_far": 0.09763296693563461}
+{"call": 31179, "smiles": "Cc1ccc(F)c(C(=O)N2CCc3nc(-c4ccc(F)cc4)oc3C2)c1", "score": -0.45347124338150024, "best_so_far": 0.09763296693563461}
+{"call": 31180, "smiles": "O=C(c1ccc(Br)cc1O)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.32663288712501526, "best_so_far": 0.09763296693563461}
+{"call": 31181, "smiles": "Nc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)oc3C2)c(F)c1", "score": -0.309139609336853, "best_so_far": 0.09763296693563461}
+{"call": 31182, "smiles": "O=C(c1cc(O)ccc1Cl)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.324576735496521, "best_so_far": 0.09763296693563461}
+{"call": 31183, "smiles": "O=C(c1ccc(F)c2nccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38373950123786926, "best_so_far": 0.09763296693563461}
+{"call": 31184, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8281447291374207, "best_so_far": 0.09763296693563461}
+{"call": 31185, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7642796635627747, "best_so_far": 0.09763296693563461}
+{"call": 31186, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4ccccc34)CC2)cc1", "score": -0.6392371654510498, "best_so_far": 0.09763296693563461}
+{"call": 31187, "smiles": "O=C(c1ccc(Br)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.2562263309955597, "best_so_far": 0.09763296693563461}
+{"call": 31188, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.36388522386550903, "best_so_far": 0.09763296693563461}
+{"call": 31189, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.54108726978302, "best_so_far": 0.09763296693563461}
+{"call": 31190, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.38773131370544434, "best_so_far": 0.09763296693563461}
+{"call": 31191, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.413147896528244, "best_so_far": 0.09763296693563461}
+{"call": 31192, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5733852982521057, "best_so_far": 0.09763296693563461}
+{"call": 31193, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3471651077270508, "best_so_far": 0.09763296693563461}
+{"call": 31194, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4451639652252197, "best_so_far": 0.09763296693563461}
+{"call": 31195, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.35033702850341797, "best_so_far": 0.09763296693563461}
+{"call": 31196, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4284326434135437, "best_so_far": 0.09763296693563461}
+{"call": 31197, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.5919027924537659, "best_so_far": 0.09763296693563461}
+{"call": 31198, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34839844703674316, "best_so_far": 0.09763296693563461}
+{"call": 31199, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.2871078550815582, "best_so_far": 0.09763296693563461}
+{"call": 31200, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2oc(-c3ccc(F)cc3)nc2C1", "score": -0.258439838886261, "best_so_far": 0.09763296693563461}
+{"call": 31201, "smiles": "Cc1ccc(-c2nc3c(o2)CN(C(=O)c2ccc(C)cc2C)CC3)cc1", "score": -0.48552441596984863, "best_so_far": 0.09763296693563461}
+{"call": 31202, "smiles": "Cc1cc(O)ccc1C(=O)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.5352480411529541, "best_so_far": 0.09763296693563461}
+{"call": 31203, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "score": -1.0692843198776245, "best_so_far": 0.09763296693563461}
+{"call": 31204, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.07170832157135, "best_so_far": 0.09763296693563461}
+{"call": 31205, "smiles": "CC(C)(C)CC(=O)NC[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.611503005027771, "best_so_far": 0.09763296693563461}
+{"call": 31206, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.560463547706604, "best_so_far": 0.09763296693563461}
+{"call": 31207, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2420371770858765, "best_so_far": 0.09763296693563461}
+{"call": 31208, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1", "score": -1.4018256664276123, "best_so_far": 0.09763296693563461}
+{"call": 31209, "smiles": "Cc1cc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.44052013754844666, "best_so_far": 0.09763296693563461}
+{"call": 31210, "smiles": "O=C(C[NH+]1CCOC2(CCCCC2)C1)N1CCC(c2ccccc2)CC1", "score": -1.3805418014526367, "best_so_far": 0.09763296693563461}
+{"call": 31211, "smiles": "O=C(c1ccc(Cl)cc1)[C@@H]1CCCCN1C(=O)c1ccco1", "score": -1.0817188024520874, "best_so_far": 0.09763296693563461}
+{"call": 31212, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1004033088684082, "best_so_far": 0.09763296693563461}
+{"call": 31213, "smiles": "Cc1ccc(C(=O)NCc2cc3ccccc3o2)cc1F", "score": -1.1317111253738403, "best_so_far": 0.09763296693563461}
+{"call": 31214, "smiles": "O=C(c1ncccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -0.9129194021224976, "best_so_far": 0.09763296693563461}
+{"call": 31215, "smiles": "O=C(Nc1ccc(N2CC[C@H](O)C2=O)cc1)c1ccccc1", "score": -1.316293478012085, "best_so_far": 0.09763296693563461}
+{"call": 31216, "smiles": "O=C(c1ccc(Br)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9249840974807739, "best_so_far": 0.09763296693563461}
+{"call": 31217, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.669430136680603, "best_so_far": 0.09763296693563461}
+{"call": 31218, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(N)cc2)cn1", "score": -1.3910568952560425, "best_so_far": 0.09763296693563461}
+{"call": 31219, "smiles": "O=C(Nc1ccc(-c2cccc(Br)c2)cc1)c1ccccc1F", "score": -0.9518417716026306, "best_so_far": 0.09763296693563461}
+{"call": 31220, "smiles": "O=C(NCCc1ccc(Br)cc1)c1ccc2c(c1)CCC2", "score": -1.1956802606582642, "best_so_far": 0.09763296693563461}
+{"call": 31221, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccccc3)C[C@@H]2C)cc1", "score": -1.458348035812378, "best_so_far": 0.09763296693563461}
+{"call": 31222, "smiles": "CC(=O)NC1CCN(C(=O)c2ccc3ccccc3c2)CC1", "score": -1.141822099685669, "best_so_far": 0.09763296693563461}
+{"call": 31223, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0746382474899292, "best_so_far": 0.09763296693563461}
+{"call": 31224, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](C[C@@H]2CCCCO2)CC1", "score": -0.9549773335456848, "best_so_far": 0.09763296693563461}
+{"call": 31225, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC([NH+]2CCCCCC2)CC1", "score": -1.1488598585128784, "best_so_far": 0.09763296693563461}
+{"call": 31226, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3060392439365387, "best_so_far": 0.09763296693563461}
+{"call": 31227, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1cc(Cl)ccc1F", "score": -0.8601391315460205, "best_so_far": 0.09763296693563461}
+{"call": 31228, "smiles": "Cc1ccc(F)c(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c1", "score": -1.13896644115448, "best_so_far": 0.09763296693563461}
+{"call": 31229, "smiles": "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C[C@@H]1O)c1ccccc1", "score": -1.0568805932998657, "best_so_far": 0.09763296693563461}
+{"call": 31230, "smiles": "CCOc1ccc(CNc2ccc(C)cc2C)cc1", "score": -1.5766746997833252, "best_so_far": 0.09763296693563461}
+{"call": 31231, "smiles": "CSc1nnc(-c2ccc(N)cc2)n1Cc1ccc(Cl)cc1", "score": -0.6877208352088928, "best_so_far": 0.09763296693563461}
+{"call": 31232, "smiles": "O=C(NC1CCCCCC1)N1CCC(c2ccc(F)cc2)CC1", "score": -1.1563336849212646, "best_so_far": 0.09763296693563461}
+{"call": 31233, "smiles": "C[NH+]1CCN(c2cccc(NCc3ccc(N)cc3)c2)CC1", "score": -1.2685881853103638, "best_so_far": 0.09763296693563461}
+{"call": 31234, "smiles": "Cc1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)s2)s1", "score": -0.6570702195167542, "best_so_far": 0.09763296693563461}
+{"call": 31235, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3777226507663727, "best_so_far": 0.09763296693563461}
+{"call": 31236, "smiles": "Cc1ccc(C(=O)N2CCC([NH+]3CCC(C[NH3+])CC3)CC2)cc1", "score": -1.0572682619094849, "best_so_far": 0.09763296693563461}
+{"call": 31237, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1622862815856934, "best_so_far": 0.09763296693563461}
+{"call": 31238, "smiles": "O=C([C@@H]1CC[NH+]2CCC[C@@H]2C1)N1CCC(C[NH+]2CCCC2)CC1", "score": -1.048436164855957, "best_so_far": 0.09763296693563461}
+{"call": 31239, "smiles": "Cc1nsc(NC(=O)[C@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -0.8819428086280823, "best_so_far": 0.09763296693563461}
+{"call": 31240, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CC[C@@H](C4CCOCC4)C3)cc2)cc1", "score": -0.9603843092918396, "best_so_far": 0.09763296693563461}
+{"call": 31241, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "score": -0.9448266625404358, "best_so_far": 0.09763296693563461}
+{"call": 31242, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1cc(-c2ccccc2)on1", "score": -1.1249569654464722, "best_so_far": 0.09763296693563461}
+{"call": 31243, "smiles": "O=C(N[C@H]1CCC[NH2+]CC1)c1cccc(-c2ccc(F)cc2)c1", "score": -1.2227951288223267, "best_so_far": 0.09763296693563461}
+{"call": 31244, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.1470723152160645, "best_so_far": 0.09763296693563461}
+{"call": 31245, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1690094470977783, "best_so_far": 0.09763296693563461}
+{"call": 31246, "smiles": "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1)[C@H]1C[C@H]1C1CC1", "score": -0.955367386341095, "best_so_far": 0.09763296693563461}
+{"call": 31247, "smiles": "O=C(NC1CN(c2ccc(F)cc2)C1)c1ccc([O-])cc1", "score": -1.2026163339614868, "best_so_far": 0.09763296693563461}
+{"call": 31248, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc([O-])cc1", "score": -1.1174135208129883, "best_so_far": 0.09763296693563461}
+{"call": 31249, "smiles": "C[C@@H]1CN(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)CCCO1", "score": -1.3467224836349487, "best_so_far": 0.09763296693563461}
+{"call": 31250, "smiles": "C[NH+]1CCC[C@H]1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.0006183385849, "best_so_far": 0.09763296693563461}
+{"call": 31251, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9593600034713745, "best_so_far": 0.09763296693563461}
+{"call": 31252, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(O)c3)C2)cc1", "score": -1.2939112186431885, "best_so_far": 0.09763296693563461}
+{"call": 31253, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8904057145118713, "best_so_far": 0.09763296693563461}
+{"call": 31254, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9615428447723389, "best_so_far": 0.09763296693563461}
+{"call": 31255, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -1.0328506231307983, "best_so_far": 0.09763296693563461}
+{"call": 31256, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.3696916103363037, "best_so_far": 0.09763296693563461}
+{"call": 31257, "smiles": "O=C(CCc1ccc(Br)cc1)NCc1ccc(F)cc1O", "score": -1.1760903596878052, "best_so_far": 0.09763296693563461}
+{"call": 31258, "smiles": "O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1Br", "score": -0.7265181541442871, "best_so_far": 0.09763296693563461}
+{"call": 31259, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.1747989654541016, "best_so_far": 0.09763296693563461}
+{"call": 31260, "smiles": "CC1(O)CCN(C(=O)NCc2ccc(Cl)c(F)c2)C1", "score": -1.2430236339569092, "best_so_far": 0.09763296693563461}
+{"call": 31261, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9409434199333191, "best_so_far": 0.09763296693563461}
+{"call": 31262, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.1452724933624268, "best_so_far": 0.09763296693563461}
+{"call": 31263, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.002841830253601, "best_so_far": 0.09763296693563461}
+{"call": 31264, "smiles": "Oc1ccc(COc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.3112260103225708, "best_so_far": 0.09763296693563461}
+{"call": 31265, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.4314110279083252, "best_so_far": 0.09763296693563461}
+{"call": 31266, "smiles": "Cc1ccc([C@H]([NH3+])CC(=O)NCc2ccc(Br)cc2)cc1", "score": -1.2804468870162964, "best_so_far": 0.09763296693563461}
+{"call": 31267, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.5108132362365723, "best_so_far": 0.09763296693563461}
+{"call": 31268, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.35972458124160767, "best_so_far": 0.09763296693563461}
+{"call": 31269, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1", "score": -1.1605159044265747, "best_so_far": 0.09763296693563461}
+{"call": 31270, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.4538024663925171, "best_so_far": 0.09763296693563461}
+{"call": 31271, "smiles": "Cc1cncc(NC(=O)c2cccc(-c3ccccc3C)c2)c1", "score": -1.1943778991699219, "best_so_far": 0.09763296693563461}
+{"call": 31272, "smiles": "O=C(Nc1ccc(F)cc1F)c1cccc(-c2ccccc2)c1", "score": -1.034610390663147, "best_so_far": 0.09763296693563461}
+{"call": 31273, "smiles": "[NH3+][C@H]1CCN(c2cccc(NC(=O)c3ccccc3)c2)C1=O", "score": -1.182275652885437, "best_so_far": 0.09763296693563461}
+{"call": 31274, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1cccc(N2CCOCC2)c1", "score": -0.9706502556800842, "best_so_far": 0.09763296693563461}
+{"call": 31275, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3640798330307007, "best_so_far": 0.09763296693563461}
+{"call": 31276, "smiles": "CC1(C)CC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1c1ccc(Cl)cc1", "score": -0.8948489427566528, "best_so_far": 0.09763296693563461}
+{"call": 31277, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)co1", "score": -1.1041877269744873, "best_so_far": 0.09763296693563461}
+{"call": 31278, "smiles": "Cn1cnc(NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)n1", "score": -0.8526778221130371, "best_so_far": 0.09763296693563461}
+{"call": 31279, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(O)cc2)cc1", "score": -1.1132481098175049, "best_so_far": 0.09763296693563461}
+{"call": 31280, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -1.0283472537994385, "best_so_far": 0.09763296693563461}
+{"call": 31281, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.0839052200317383, "best_so_far": 0.09763296693563461}
+{"call": 31282, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1253163814544678, "best_so_far": 0.09763296693563461}
+{"call": 31283, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)N1CCC[C@H](F)C1", "score": -0.8628305792808533, "best_so_far": 0.09763296693563461}
+{"call": 31284, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(Br)cc1", "score": -0.8336313366889954, "best_so_far": 0.09763296693563461}
+{"call": 31285, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)N1CCC2(CC2)C1", "score": -1.4189438819885254, "best_so_far": 0.09763296693563461}
+{"call": 31286, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0389398336410522, "best_so_far": 0.09763296693563461}
+{"call": 31287, "smiles": "O=C(N[C@H]1CC[C@@H](F)C1)c1csc(-c2ccc(Br)cc2)n1", "score": -0.7500320672988892, "best_so_far": 0.09763296693563461}
+{"call": 31288, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.0206011533737183, "best_so_far": 0.09763296693563461}
+{"call": 31289, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)CCCN3)cc1", "score": -1.1408298015594482, "best_so_far": 0.09763296693563461}
+{"call": 31290, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.0400538444519043, "best_so_far": 0.09763296693563461}
+{"call": 31291, "smiles": "C[NH+]1CCC[C@H]1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.0226547718048096, "best_so_far": 0.09763296693563461}
+{"call": 31292, "smiles": "CC1(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)CCCC1", "score": -1.2833325862884521, "best_so_far": 0.09763296693563461}
+{"call": 31293, "smiles": "C[NH+]1CCC[C@H]1C(=O)N[C@@H]1CCN(c2ccc(F)cc2)C1", "score": -1.1056602001190186, "best_so_far": 0.09763296693563461}
+{"call": 31294, "smiles": "Cc1ccc(C(=O)N2CC[C@H](Cc3ccc(Cl)cc3)C2)o1", "score": -1.3222743272781372, "best_so_far": 0.09763296693563461}
+{"call": 31295, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0484472513198853, "best_so_far": 0.09763296693563461}
+{"call": 31296, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9668917059898376, "best_so_far": 0.09763296693563461}
+{"call": 31297, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.0072216987609863, "best_so_far": 0.09763296693563461}
+{"call": 31298, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1603636741638184, "best_so_far": 0.09763296693563461}
+{"call": 31299, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5973829030990601, "best_so_far": 0.09763296693563461}
+{"call": 31300, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.4711873233318329, "best_so_far": 0.09763296693563461}
+{"call": 31301, "smiles": "Cc1cnc2c(C(=O)N3CCC(c4ccc([O-])cc4)CC3)cccc2n1", "score": -0.4447092115879059, "best_so_far": 0.09763296693563461}
+{"call": 31302, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.548596978187561, "best_so_far": 0.09763296693563461}
+{"call": 31303, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5129085779190063, "best_so_far": 0.09763296693563461}
+{"call": 31304, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.8008812665939331, "best_so_far": 0.09763296693563461}
+{"call": 31305, "smiles": "Nc1ccc(C2CCN(C(=O)c3ccc(Cl)c4cccnc34)CC2)cc1", "score": -0.39692577719688416, "best_so_far": 0.09763296693563461}
+{"call": 31306, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5511747598648071, "best_so_far": 0.09763296693563461}
+{"call": 31307, "smiles": "O=C(c1cc(F)c([O-])c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3680271506309509, "best_so_far": 0.09763296693563461}
+{"call": 31308, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6355181336402893, "best_so_far": 0.09763296693563461}
+{"call": 31309, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.7526567578315735, "best_so_far": 0.09763296693563461}
+{"call": 31310, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.742680549621582, "best_so_far": 0.09763296693563461}
+{"call": 31311, "smiles": "C[NH+]1CC[C@H](NC(=O)c2csc(-c3ccc(F)cc3)n2)C1", "score": -0.8887248635292053, "best_so_far": 0.09763296693563461}
+{"call": 31312, "smiles": "O=C(N[C@H]1CC12CCC2)c1csc(-c2ccc(F)cc2)n1", "score": -0.9458815455436707, "best_so_far": 0.09763296693563461}
+{"call": 31313, "smiles": "O=C(N[C@H]1CC12CCC2)c1csc(-c2ccc(F)cc2)n1", "score": -1.0125826597213745, "best_so_far": 0.09763296693563461}
+{"call": 31314, "smiles": "C[C@@H]1CCC[C@H]1NC(=O)c1csc(-c2ccc(F)cc2)n1", "score": -0.877375066280365, "best_so_far": 0.09763296693563461}
+{"call": 31315, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9307140111923218, "best_so_far": 0.09763296693563461}
+{"call": 31316, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0459250211715698, "best_so_far": 0.09763296693563461}
+{"call": 31317, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9332301020622253, "best_so_far": 0.09763296693563461}
+{"call": 31318, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.8668782711029053, "best_so_far": 0.09763296693563461}
+{"call": 31319, "smiles": "Cc1nocc1NC(=O)N1CCC[C@H]1c1ccc(F)cc1", "score": -1.0372798442840576, "best_so_far": 0.09763296693563461}
+{"call": 31320, "smiles": "Cc1cc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.0513488054275513, "best_so_far": 0.09763296693563461}
+{"call": 31321, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "score": -1.1103624105453491, "best_so_far": 0.09763296693563461}
+{"call": 31322, "smiles": "Cc1nocc1NC(=O)N1CCC[C@H]1c1ccc(F)cc1", "score": -1.046073079109192, "best_so_far": 0.09763296693563461}
+{"call": 31323, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)N1CCC[C@@H](O)C1", "score": -1.0509377717971802, "best_so_far": 0.09763296693563461}
+{"call": 31324, "smiles": "C[C@@H]1CCCN(C(=O)NC2CCN(c3ccccc3Cl)CC2)C1", "score": -0.9551677703857422, "best_so_far": 0.09763296693563461}
+{"call": 31325, "smiles": "C[C@H]1CCCN(C(=O)NC2CCN(c3ccccc3F)CC2)C1", "score": -0.9657791256904602, "best_so_far": 0.09763296693563461}
+{"call": 31326, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)N1CCC[C@H](O)C1", "score": -0.9834079146385193, "best_so_far": 0.09763296693563461}
+{"call": 31327, "smiles": "O=C1NCCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1c1ccc(Cl)cc1", "score": -0.9859501719474792, "best_so_far": 0.09763296693563461}
+{"call": 31328, "smiles": "O=C1NCCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1", "score": -0.9524103403091431, "best_so_far": 0.09763296693563461}
+{"call": 31329, "smiles": "CC1(C)CC[C@@H]1C(=O)N[C@H]1CCO[C@H]1c1ccc(Br)cc1", "score": -1.0156866312026978, "best_so_far": 0.09763296693563461}
+{"call": 31330, "smiles": "CC1(C)CC[C@@H]1C(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1", "score": -1.047747015953064, "best_so_far": 0.09763296693563461}
+{"call": 31331, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0778123140335083, "best_so_far": 0.09763296693563461}
+{"call": 31332, "smiles": "O=C(NCC1CCCCC1)C(=O)N1CCSc2ccccc21", "score": -1.1495435237884521, "best_so_far": 0.09763296693563461}
+{"call": 31333, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.527373194694519, "best_so_far": 0.09763296693563461}
+{"call": 31334, "smiles": "CCCCCCCCCCCCCCC(=O)Nc1ccc(OCCO)cc1", "score": -1.5798393487930298, "best_so_far": 0.09763296693563461}
+{"call": 31335, "smiles": "CC1(C)CC(NC(=O)N2CCCC[C@H]2c2ccccc2)C1", "score": -1.3453563451766968, "best_so_far": 0.09763296693563461}
+{"call": 31336, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.0810190439224243, "best_so_far": 0.09763296693563461}
+{"call": 31337, "smiles": "Nc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.0607788562774658, "best_so_far": 0.09763296693563461}
+{"call": 31338, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700061321258545, "best_so_far": 0.09763296693563461}
+{"call": 31339, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.3537687063217163, "best_so_far": 0.09763296693563461}
+{"call": 31340, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.9690723419189453, "best_so_far": 0.09763296693563461}
+{"call": 31341, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.5029383897781372, "best_so_far": 0.09763296693563461}
+{"call": 31342, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.941500186920166, "best_so_far": 0.09763296693563461}
+{"call": 31343, "smiles": "Cc1cc(NC(=O)[C@@H]2CCCO2)n(-c2ccc(Cl)cc2)n1", "score": -1.035069227218628, "best_so_far": 0.09763296693563461}
+{"call": 31344, "smiles": "CC[NH+]1CCC(CNC(=O)c2ccc(Br)s2)CC1", "score": -1.4207147359848022, "best_so_far": 0.09763296693563461}
+{"call": 31345, "smiles": "CC(C)C(C)(C)c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.3542098999023438, "best_so_far": 0.09763296693563461}
+{"call": 31346, "smiles": "COc1ccc(NC(=O)C(O)=NC(C)c2ccccc2)cc1", "score": -1.482672929763794, "best_so_far": 0.09763296693563461}
+{"call": 31347, "smiles": "COC(=O)CCOc1ccc(C[NH+]2CCCCC2)cc1", "score": -1.6461659669876099, "best_so_far": 0.09763296693563461}
+{"call": 31348, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1", "score": -1.0317788124084473, "best_so_far": 0.09763296693563461}
+{"call": 31349, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(O)cc1Cl", "score": -0.9336292743682861, "best_so_far": 0.09763296693563461}
+{"call": 31350, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.042642593383789, "best_so_far": 0.09763296693563461}
+{"call": 31351, "smiles": "Cc1cccc(N2CC[C@H](NC(=O)c3ccccc3)C2=O)c1", "score": -1.2123764753341675, "best_so_far": 0.09763296693563461}
+{"call": 31352, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2242228984832764, "best_so_far": 0.09763296693563461}
+{"call": 31353, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3)C2=O)cc1", "score": -1.2167534828186035, "best_so_far": 0.09763296693563461}
+{"call": 31354, "smiles": "O=C(NCCc1ccccc1)N1CCOC2(CCCCCC2)C1", "score": -1.5714068412780762, "best_so_far": 0.09763296693563461}
+{"call": 31355, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.039284110069275, "best_so_far": 0.09763296693563461}
+{"call": 31356, "smiles": "Cc1ccc(O)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1932865381240845, "best_so_far": 0.09763296693563461}
+{"call": 31357, "smiles": "O=C(C(O)=NCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.094491720199585, "best_so_far": 0.09763296693563461}
+{"call": 31358, "smiles": "C[C@H]1C[NH2+]CCN1C(=O)Nc1ccccc1-c1ccc(O)cc1", "score": -1.1004549264907837, "best_so_far": 0.09763296693563461}
+{"call": 31359, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(Br)cc2F)CC1", "score": -1.0254604816436768, "best_so_far": 0.09763296693563461}
+{"call": 31360, "smiles": "Cc1ccc(C(=O)N2CCC[C@H](Cc3ccccc3)CC2)cc1", "score": -1.392832636833191, "best_so_far": 0.09763296693563461}
+{"call": 31361, "smiles": "O=C(C1CCCCCC1)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.4894565343856812, "best_so_far": 0.09763296693563461}
+{"call": 31362, "smiles": "CC(C)(O)C1CCN(C(=O)NC2CC(F)(F)C2)CC1", "score": -1.2636586427688599, "best_so_far": 0.09763296693563461}
+{"call": 31363, "smiles": "NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.14751136302948, "best_so_far": 0.09763296693563461}
+{"call": 31364, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2n1", "score": -0.3384179472923279, "best_so_far": 0.09763296693563461}
+{"call": 31365, "smiles": "C[NH+]1CCC[C@@H](NC(=O)[C@H]2CCCN(c3ccccc3F)C2)C1", "score": -0.9831360578536987, "best_so_far": 0.09763296693563461}
+{"call": 31366, "smiles": "O=C(c1ncccc1O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0778404474258423, "best_so_far": 0.09763296693563461}
+{"call": 31367, "smiles": "O=C(Nc1ccccc1Br)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.859877347946167, "best_so_far": 0.09763296693563461}
+{"call": 31368, "smiles": "O=C(CCc1ccccc1)N1CCCC[C@H]1Cc1ccccc1", "score": -1.5074572563171387, "best_so_far": 0.09763296693563461}
+{"call": 31369, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1Cl", "score": -0.8529926538467407, "best_so_far": 0.09763296693563461}
+{"call": 31370, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)c(C)n1", "score": -0.9021311402320862, "best_so_far": 0.09763296693563461}
+{"call": 31371, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)c3cc(C)on3)C2)cc1", "score": -1.2158254384994507, "best_so_far": 0.09763296693563461}
+{"call": 31372, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)[nH]n1", "score": -1.0160996913909912, "best_so_far": 0.09763296693563461}
+{"call": 31373, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1", "score": -1.2500990629196167, "best_so_far": 0.09763296693563461}
+{"call": 31374, "smiles": "NC(=O)c1ccc(NC(=O)Cc2ccc(Br)cc2)cc1", "score": -1.3213155269622803, "best_so_far": 0.09763296693563461}
+{"call": 31375, "smiles": "CC1CC[NH+]2CCN(C(=O)NCc3ccc(Br)cc3)C[C@H]12", "score": -0.9316627979278564, "best_so_far": 0.09763296693563461}
+{"call": 31376, "smiles": "C[C@@H]1CN(C(=O)Nc2ccccc2)CCN1c1ccccc1Cl", "score": -0.9831967353820801, "best_so_far": 0.09763296693563461}
+{"call": 31377, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1821242570877075, "best_so_far": 0.09763296693563461}
+{"call": 31378, "smiles": "O=C(Nc1cccc(Br)c1)C1CC(c2ccc(Cl)cc2)C1", "score": -0.960966169834137, "best_so_far": 0.09763296693563461}
+{"call": 31379, "smiles": "CN1CC[NH+](Cc2ccccc2)[C@@H](Cc2ccc(F)cc2)C1", "score": -1.3706754446029663, "best_so_far": 0.09763296693563461}
+{"call": 31380, "smiles": "Cc1cccc(-c2ccc(C)cc2NCc2ccccc2)c1", "score": -1.311504602432251, "best_so_far": 0.09763296693563461}
+{"call": 31381, "smiles": "N=c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)n[nH]1", "score": -1.2525885105133057, "best_so_far": 0.09763296693563461}
+{"call": 31382, "smiles": "O=C(N[C@H]1CCN(c2cccc(F)c2)C1=O)c1ccccc1", "score": -1.14165198802948, "best_so_far": 0.09763296693563461}
+{"call": 31383, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(C)nc4c3)CC2)c(C)c1", "score": -0.49910488724708557, "best_so_far": 0.09763296693563461}
+{"call": 31384, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.630223274230957, "best_so_far": 0.09763296693563461}
+{"call": 31385, "smiles": "O=C(Cc1ccc2cc(Cl)ccc2c1)N1CCN(c2ccccc2)CC1", "score": -0.7907284498214722, "best_so_far": 0.09763296693563461}
+{"call": 31386, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "score": -1.1316044330596924, "best_so_far": 0.09763296693563461}
+{"call": 31387, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(Br)c2)n[nH]1", "score": -1.0159062147140503, "best_so_far": 0.09763296693563461}
+{"call": 31388, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.1116877794265747, "best_so_far": 0.09763296693563461}
+{"call": 31389, "smiles": "O=C(NC(CO)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1", "score": -0.8779754638671875, "best_so_far": 0.09763296693563461}
+{"call": 31390, "smiles": "CS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)C1", "score": -1.2490884065628052, "best_so_far": 0.09763296693563461}
+{"call": 31391, "smiles": "Cc1ccc(N2CCN(C(=O)C3CCC4(CCOCC4)CC3)CC2)cc1", "score": -1.055684208869934, "best_so_far": 0.09763296693563461}
+{"call": 31392, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2283132076263428, "best_so_far": 0.09763296693563461}
+{"call": 31393, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCNCC(O)C1", "score": -1.3619394302368164, "best_so_far": 0.09763296693563461}
+{"call": 31394, "smiles": "O=C(NCc1cccc(Br)c1)c1ccc2c(c1)CCCN2", "score": -1.034027338027954, "best_so_far": 0.09763296693563461}
+{"call": 31395, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)c1", "score": -0.5934345722198486, "best_so_far": 0.09763296693563461}
+{"call": 31396, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)c1", "score": -0.533061683177948, "best_so_far": 0.09763296693563461}
+{"call": 31397, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2n1", "score": -0.5279650092124939, "best_so_far": 0.09763296693563461}
+{"call": 31398, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4851054549217224, "best_so_far": 0.09763296693563461}
+{"call": 31399, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1", "score": -0.7829264402389526, "best_so_far": 0.09763296693563461}
+{"call": 31400, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4C)CC3)cc2o1", "score": -0.4351843595504761, "best_so_far": 0.09763296693563461}
+{"call": 31401, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1", "score": -1.0222383737564087, "best_so_far": 0.09763296693563461}
+{"call": 31402, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1", "score": -0.8022487163543701, "best_so_far": 0.09763296693563461}
+{"call": 31403, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.44877564907073975, "best_so_far": 0.09763296693563461}
+{"call": 31404, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(O)c4ccccc34)CC2)cc1", "score": -0.770758867263794, "best_so_far": 0.09763296693563461}
+{"call": 31405, "smiles": "[NH3+]c1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.4895698130130768, "best_so_far": 0.09763296693563461}
+{"call": 31406, "smiles": "CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1883337497711182, "best_so_far": 0.09763296693563461}
+{"call": 31407, "smiles": "Cc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c2ccccc2n1", "score": -0.656003475189209, "best_so_far": 0.09763296693563461}
+{"call": 31408, "smiles": "C[C@H](c1ccccc1)N1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.4149707555770874, "best_so_far": 0.09763296693563461}
+{"call": 31409, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)Cc3ccccc3)CC2)c1", "score": -1.1793112754821777, "best_so_far": 0.09763296693563461}
+{"call": 31410, "smiles": "O=C(COc1ccccc1Br)N1CCN(c2ccccc2)CC1", "score": -1.2165359258651733, "best_so_far": 0.09763296693563461}
+{"call": 31411, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -1.0095463991165161, "best_so_far": 0.09763296693563461}
+{"call": 31412, "smiles": "Cc1cc(Cl)ccc1NC(=O)[C@H]1CCCC[C@H]1c1ccccc1", "score": -0.9015563726425171, "best_so_far": 0.09763296693563461}
+{"call": 31413, "smiles": "Cc1cc(O)ccc1NC(=O)N1CCCC[C@H]1c1ccccc1", "score": -1.0939635038375854, "best_so_far": 0.09763296693563461}
+{"call": 31414, "smiles": "Cc1ccncc1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.033787727355957, "best_so_far": 0.09763296693563461}
+{"call": 31415, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@H]1c1ccc(O)cc1", "score": -1.179638385772705, "best_so_far": 0.09763296693563461}
+{"call": 31416, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1O", "score": -0.9840914607048035, "best_so_far": 0.09763296693563461}
+{"call": 31417, "smiles": "Cc1cc(NC(=O)[C@@H]2CCCC[C@H]2c2ccccc2)ccc1F", "score": -1.0029014348983765, "best_so_far": 0.09763296693563461}
+{"call": 31418, "smiles": "Cc1ccc(C(=O)N2CCCC[C@@H]2Cc2ccccc2)c(F)c1", "score": -1.0430060625076294, "best_so_far": 0.09763296693563461}
+{"call": 31419, "smiles": "O=C(NC1CCN(c2ccc(F)cn2)CC1)c1ccc(F)cc1", "score": -0.893076479434967, "best_so_far": 0.09763296693563461}
+{"call": 31420, "smiles": "O=C(NC1CC([NH+]2CCC(O)CC2)C1)c1ccc(Cl)cc1", "score": -1.1158509254455566, "best_so_far": 0.09763296693563461}
+{"call": 31421, "smiles": "Cc1cc(NC(=O)c2ccc(C(N)=O)nc2)ccc1O", "score": -1.132988691329956, "best_so_far": 0.09763296693563461}
+{"call": 31422, "smiles": "Cc1cc(NC(=O)c2ccc(C(N)=O)cc2)ccc1F", "score": -1.1217836141586304, "best_so_far": 0.09763296693563461}
+{"call": 31423, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(C)n1", "score": -0.8982596397399902, "best_so_far": 0.09763296693563461}
+{"call": 31424, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8862197399139404, "best_so_far": 0.09763296693563461}
+{"call": 31425, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)c1ncccc1Cl", "score": -0.8310414552688599, "best_so_far": 0.09763296693563461}
+{"call": 31426, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(N)n1", "score": -0.8865051865577698, "best_so_far": 0.09763296693563461}
+{"call": 31427, "smiles": "Cc1cc(Cl)ccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1", "score": -0.6687365174293518, "best_so_far": 0.09763296693563461}
+{"call": 31428, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)sc4c3)CC2)c(C)c1", "score": -0.2549532353878021, "best_so_far": 0.09763296693563461}
+{"call": 31429, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c(C)c1", "score": -0.7961603999137878, "best_so_far": 0.09763296693563461}
+{"call": 31430, "smiles": "Cc1cc(O)ccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1", "score": -0.8421163558959961, "best_so_far": 0.09763296693563461}
+{"call": 31431, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7650105953216553, "best_so_far": 0.09763296693563461}
+{"call": 31432, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9523773193359375, "best_so_far": 0.09763296693563461}
+{"call": 31433, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.456521213054657, "best_so_far": 0.09763296693563461}
+{"call": 31434, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.38098934292793274, "best_so_far": 0.09763296693563461}
+{"call": 31435, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4625059962272644, "best_so_far": 0.09763296693563461}
+{"call": 31436, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5010132193565369, "best_so_far": 0.09763296693563461}
+{"call": 31437, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.5295999050140381, "best_so_far": 0.09763296693563461}
+{"call": 31438, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.796159565448761, "best_so_far": 0.09763296693563461}
+{"call": 31439, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4639659523963928, "best_so_far": 0.09763296693563461}
+{"call": 31440, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.7392001152038574, "best_so_far": 0.09763296693563461}
+{"call": 31441, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.553607702255249, "best_so_far": 0.09763296693563461}
+{"call": 31442, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc2n1", "score": -0.44227585196495056, "best_so_far": 0.09763296693563461}
+{"call": 31443, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)c1", "score": -0.5225387215614319, "best_so_far": 0.09763296693563461}
+{"call": 31444, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5074683427810669, "best_so_far": 0.09763296693563461}
+{"call": 31445, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.5808366537094116, "best_so_far": 0.09763296693563461}
+{"call": 31446, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc(C)c1O", "score": -0.6208770871162415, "best_so_far": 0.09763296693563461}
+{"call": 31447, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1", "score": -0.381229043006897, "best_so_far": 0.09763296693563461}
+{"call": 31448, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4622046947479248, "best_so_far": 0.09763296693563461}
+{"call": 31449, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.6383055448532104, "best_so_far": 0.09763296693563461}
+{"call": 31450, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1", "score": -0.39517655968666077, "best_so_far": 0.09763296693563461}
+{"call": 31451, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(N)nc4ccccc34)CC2)c1", "score": -0.5595209002494812, "best_so_far": 0.09763296693563461}
+{"call": 31452, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)c1", "score": -0.5313538312911987, "best_so_far": 0.09763296693563461}
+{"call": 31453, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)c1", "score": -0.6427718997001648, "best_so_far": 0.09763296693563461}
+{"call": 31454, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)c1", "score": -0.7119142413139343, "best_so_far": 0.09763296693563461}
+{"call": 31455, "smiles": "Cc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c2ccccc2n1", "score": -0.6536111831665039, "best_so_far": 0.09763296693563461}
+{"call": 31456, "smiles": "Nc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c2ccccc2n1", "score": -0.6451195478439331, "best_so_far": 0.09763296693563461}
+{"call": 31457, "smiles": "O=C(Cc1ccccc1)N1CCN(c2nc(O)nc3ccccc23)CC1", "score": -0.7437620162963867, "best_so_far": 0.09763296693563461}
+{"call": 31458, "smiles": "O=C(Cc1ccccc1)N1CCN(c2nc(O)nc3ccccc23)CC1", "score": -0.7517310380935669, "best_so_far": 0.09763296693563461}
+{"call": 31459, "smiles": "O=C(O)c1cccc(C(=O)Nc2ccc(Cl)c(Br)c2)c1", "score": -0.975028932094574, "best_so_far": 0.09763296693563461}
+{"call": 31460, "smiles": "CN(C)c1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1", "score": -1.2142325639724731, "best_so_far": 0.09763296693563461}
+{"call": 31461, "smiles": "O=C(Nc1ccc(F)cc1)N1CCOC[C@@H]1c1ccccc1Cl", "score": -1.001461386680603, "best_so_far": 0.09763296693563461}
+{"call": 31462, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.0798094272613525, "best_so_far": 0.09763296693563461}
+{"call": 31463, "smiles": "Cc1ccc(N2CCC(OCc3ccc(Br)cc3)CC2)cc1", "score": -1.243140697479248, "best_so_far": 0.09763296693563461}
+{"call": 31464, "smiles": "Cc1cc(O)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.13629949092865, "best_so_far": 0.09763296693563461}
+{"call": 31465, "smiles": "Cc1cc(NC(=O)[C@@H]2CCCO2)n(-c2ccc(Cl)cc2)n1", "score": -1.0412341356277466, "best_so_far": 0.09763296693563461}
+{"call": 31466, "smiles": "O=C(O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)C1", "score": -1.2818909883499146, "best_so_far": 0.09763296693563461}
+{"call": 31467, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9151189923286438, "best_so_far": 0.09763296693563461}
+{"call": 31468, "smiles": "CC1(C)C[NH+](CC2CCN(Cc3ccccc3)CC2)CCO1", "score": -1.5674772262573242, "best_so_far": 0.09763296693563461}
+{"call": 31469, "smiles": "Cc1cccc(NC(=O)C(=O)Nc2ccc(O)cc2)c1", "score": -1.5593911409378052, "best_so_far": 0.09763296693563461}
+{"call": 31470, "smiles": "Cc1cccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3Cl)C2)c1", "score": -1.0737107992172241, "best_so_far": 0.09763296693563461}
+{"call": 31471, "smiles": "CC(C)(C)C[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.3210848569869995, "best_so_far": 0.09763296693563461}
+{"call": 31472, "smiles": "C[NH+]1CCC[C@H](CNC(=O)c2ccc3c(c2)CCCN3)C1", "score": -1.1529967784881592, "best_so_far": 0.09763296693563461}
+{"call": 31473, "smiles": "Cc1occc1C(=O)N1CCN(C(=O)c2ccc(Cl)o2)CC1", "score": -1.0838379859924316, "best_so_far": 0.09763296693563461}
+{"call": 31474, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NCC(C)(F)F)cc2)CC1", "score": -1.249285340309143, "best_so_far": 0.09763296693563461}
+{"call": 31475, "smiles": "CC(C)[C@@H]([NH3+])C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.4933304488658905, "best_so_far": 0.09763296693563461}
+{"call": 31476, "smiles": "COc1ccc(C(=O)N2CC[NH+](C3CC[NH+](C)CC3)CC2)cc1", "score": -1.1395524740219116, "best_so_far": 0.09763296693563461}
+{"call": 31477, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Br)CC1", "score": -0.9009584784507751, "best_so_far": 0.09763296693563461}
+{"call": 31478, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1", "score": -1.0274304151535034, "best_so_far": 0.09763296693563461}
+{"call": 31479, "smiles": "CCCCC(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1", "score": -1.485246181488037, "best_so_far": 0.09763296693563461}
+{"call": 31480, "smiles": "C[C@@H]1CN(c2cccc(CNc3ccccc3)c2)C[C@H](C)O1", "score": -1.5039095878601074, "best_so_far": 0.09763296693563461}
+{"call": 31481, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3266983032226562, "best_so_far": 0.09763296693563461}
+{"call": 31482, "smiles": "Fc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1", "score": -1.1821355819702148, "best_so_far": 0.09763296693563461}
+{"call": 31483, "smiles": "C[NH+]1CCN(C(=O)COc2ccc(-c3ccccc3)cc2)CC1", "score": -1.5043882131576538, "best_so_far": 0.09763296693563461}
+{"call": 31484, "smiles": "O=C(c1ccc2c(c1)CCC(O)=N2)N1CCOCC1c1ccccc1", "score": -0.8830446004867554, "best_so_far": 0.09763296693563461}
+{"call": 31485, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0275276899337769, "best_so_far": 0.09763296693563461}
+{"call": 31486, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.2096754312515259, "best_so_far": 0.09763296693563461}
+{"call": 31487, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2796686887741089, "best_so_far": 0.09763296693563461}
+{"call": 31488, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -0.922352135181427, "best_so_far": 0.09763296693563461}
+{"call": 31489, "smiles": "Cc1ccc([C@@H]2C[C@@H](NC(=O)c3ccccc3O)CCO2)cc1", "score": -1.23941171169281, "best_so_far": 0.09763296693563461}
+{"call": 31490, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1693532466888428, "best_so_far": 0.09763296693563461}
+{"call": 31491, "smiles": "CC(C)[C@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.4971993863582611, "best_so_far": 0.09763296693563461}
+{"call": 31492, "smiles": "CC(C)[C@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.5451605319976807, "best_so_far": 0.09763296693563461}
+{"call": 31493, "smiles": "CC(C)[C@@H](C)C(=O)NC1CC[NH+](Cc2nccn2C)CC1", "score": -1.048176646232605, "best_so_far": 0.09763296693563461}
+{"call": 31494, "smiles": "CC(C)[C@H]([NH3+])C(=O)N1CCC(NCC2CCCCC2)CC1", "score": -1.193137526512146, "best_so_far": 0.09763296693563461}
+{"call": 31495, "smiles": "O=C(NCc1cccc(Cl)c1)N1CCOC2(CCCC2)C1", "score": -1.5151734352111816, "best_so_far": 0.09763296693563461}
+{"call": 31496, "smiles": "O=C(Nc1ccc(-c2ccccc2F)cc1)C1CC2CCC1C2", "score": -0.9161812663078308, "best_so_far": 0.09763296693563461}
+{"call": 31497, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2274211645126343, "best_so_far": 0.09763296693563461}
+{"call": 31498, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0537831783294678, "best_so_far": 0.09763296693563461}
+{"call": 31499, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8113580942153931, "best_so_far": 0.09763296693563461}
+{"call": 31500, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.108481764793396, "best_so_far": 0.09763296693563461}
+{"call": 31501, "smiles": "[NH3+]C1CC[NH+](CC(=O)Nc2ccc(C(F)(F)F)cc2)CC1", "score": -1.1119109392166138, "best_so_far": 0.09763296693563461}
+{"call": 31502, "smiles": "Cc1ccc(CNC(=O)c2ccc3ncn(C)c3c2)cc1", "score": -1.0835133790969849, "best_so_far": 0.09763296693563461}
+{"call": 31503, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1cc(F)ccc1F", "score": -0.9326873421669006, "best_so_far": 0.09763296693563461}
+{"call": 31504, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9563822746276855, "best_so_far": 0.09763296693563461}
+{"call": 31505, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8470379114151001, "best_so_far": 0.09763296693563461}
+{"call": 31506, "smiles": "Cc1ccc(N2CCC[C@@H](C(=O)Nc3ccccc3O)C2)cc1", "score": -1.2597047090530396, "best_so_far": 0.09763296693563461}
+{"call": 31507, "smiles": "CN1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "score": -1.2896612882614136, "best_so_far": 0.09763296693563461}
+{"call": 31508, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1847147941589355, "best_so_far": 0.09763296693563461}
+{"call": 31509, "smiles": "Oc1ccc(NC2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.368955135345459, "best_so_far": 0.09763296693563461}
+{"call": 31510, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8627123236656189, "best_so_far": 0.09763296693563461}
+{"call": 31511, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.597004234790802, "best_so_far": 0.09763296693563461}
+{"call": 31512, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "score": -1.1850407123565674, "best_so_far": 0.09763296693563461}
+{"call": 31513, "smiles": "O=C(c1ccc(O)cc1)N1CCC(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8976736068725586, "best_so_far": 0.09763296693563461}
+{"call": 31514, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)c1", "score": -0.6017649173736572, "best_so_far": 0.09763296693563461}
+{"call": 31515, "smiles": "Nc1ccc(NC(=O)c2csc(-c3ccc(Cl)s3)n2)cc1", "score": -0.7715485095977783, "best_so_far": 0.09763296693563461}
+{"call": 31516, "smiles": "Cc1ccc(NC(=O)c2cnn(-c3ccccc3Cl)c2C)cc1", "score": -0.7211532592773438, "best_so_far": 0.09763296693563461}
+{"call": 31517, "smiles": "Cc1ccc(C(=O)Nc2ccc(CC(F)(F)F)cc2)cc1", "score": -1.329422116279602, "best_so_far": 0.09763296693563461}
+{"call": 31518, "smiles": "N=C(O)CN1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.3864461183547974, "best_so_far": 0.09763296693563461}
+{"call": 31519, "smiles": "Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(C)c1", "score": -0.9507256746292114, "best_so_far": 0.09763296693563461}
+{"call": 31520, "smiles": "Nc1ncccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.8984974026679993, "best_so_far": 0.09763296693563461}
+{"call": 31521, "smiles": "CN(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.0887305736541748, "best_so_far": 0.09763296693563461}
+{"call": 31522, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.1956443786621094, "best_so_far": 0.09763296693563461}
+{"call": 31523, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H](O)C(C)C)CC2)cc1F", "score": -0.7395551800727844, "best_so_far": 0.09763296693563461}
+{"call": 31524, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)[C@@H]([NH3+])C(C)C)CC2)ccc1Cl", "score": -0.6353378891944885, "best_so_far": 0.09763296693563461}
+{"call": 31525, "smiles": "CC(C)[C@H](F)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.5385947227478027, "best_so_far": 0.09763296693563461}
+{"call": 31526, "smiles": "CC(C)[C@H]([NH3+])C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.5083711743354797, "best_so_far": 0.09763296693563461}
+{"call": 31527, "smiles": "CC(C)[C@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.48541510105133057, "best_so_far": 0.09763296693563461}
+{"call": 31528, "smiles": "CC(C)[C@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.49070799350738525, "best_so_far": 0.09763296693563461}
+{"call": 31529, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H](C)C(C)C)CC2)cc1C", "score": -0.6911657452583313, "best_so_far": 0.09763296693563461}
+{"call": 31530, "smiles": "CC(C)[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.49419543147087097, "best_so_far": 0.09763296693563461}
+{"call": 31531, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5497365593910217, "best_so_far": 0.09763296693563461}
+{"call": 31532, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5529012680053711, "best_so_far": 0.09763296693563461}
+{"call": 31533, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608464241027832, "best_so_far": 0.09763296693563461}
+{"call": 31534, "smiles": "CC1COc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2O1", "score": -0.7492918968200684, "best_so_far": 0.09763296693563461}
+{"call": 31535, "smiles": "O=C(C1CCCCCC1)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.2448238134384155, "best_so_far": 0.09763296693563461}
+{"call": 31536, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(C)c3)CC2)cc1", "score": -1.1517940759658813, "best_so_far": 0.09763296693563461}
+{"call": 31537, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(Br)nc4ccccc34)CC2)c1", "score": -0.33918777108192444, "best_so_far": 0.09763296693563461}
+{"call": 31538, "smiles": "O=C(c1cccc(O)c1)N1CC[NH+](C[C@@H]2CC=CCC2)CC1", "score": -1.472824215888977, "best_so_far": 0.09763296693563461}
+{"call": 31539, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9698801040649414, "best_so_far": 0.09763296693563461}
+{"call": 31540, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.042620301246643, "best_so_far": 0.09763296693563461}
+{"call": 31541, "smiles": "Cc1ccc(NC(=O)c2ccc(Cl)cc2)c(C)c1S(N)(=O)=O", "score": -0.7502862215042114, "best_so_far": 0.09763296693563461}
+{"call": 31542, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9007428288459778, "best_so_far": 0.09763296693563461}
+{"call": 31543, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9293016791343689, "best_so_far": 0.09763296693563461}
+{"call": 31544, "smiles": "Bc1ccc(NC(=O)[C@@H]2CCN(C(C)=O)C[C@@H]2C)cc1", "score": -1.2160744667053223, "best_so_far": 0.09763296693563461}
+{"call": 31545, "smiles": "CC[C@H](C)C(=O)N1CCC(C(=O)Nc2ccc(C)cc2)CC1", "score": -1.1397422552108765, "best_so_far": 0.09763296693563461}
+{"call": 31546, "smiles": "O=C(Nc1ccc(-c2ncco2)cc1)c1cc2ccccc2[nH]1", "score": -1.1578484773635864, "best_so_far": 0.09763296693563461}
+{"call": 31547, "smiles": "Nc1ccccc1N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -1.0296450853347778, "best_so_far": 0.09763296693563461}
+{"call": 31548, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9643312692642212, "best_so_far": 0.09763296693563461}
+{"call": 31549, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885586857795715, "best_so_far": 0.09763296693563461}
+{"call": 31550, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.1232000589370728, "best_so_far": 0.09763296693563461}
+{"call": 31551, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9792094826698303, "best_so_far": 0.09763296693563461}
+{"call": 31552, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.147304892539978, "best_so_far": 0.09763296693563461}
+{"call": 31553, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.1903983354568481, "best_so_far": 0.09763296693563461}
+{"call": 31554, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9220355153083801, "best_so_far": 0.09763296693563461}
+{"call": 31555, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ncccc12", "score": -0.3971235156059265, "best_so_far": 0.09763296693563461}
+{"call": 31556, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(Br)c3)CC2)cc(C)c1F", "score": -0.4319216310977936, "best_so_far": 0.09763296693563461}
+{"call": 31557, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3450649380683899, "best_so_far": 0.09763296693563461}
+{"call": 31558, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)c1", "score": -0.5973458290100098, "best_so_far": 0.09763296693563461}
+{"call": 31559, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4612337052822113, "best_so_far": 0.09763296693563461}
+{"call": 31560, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.284260630607605, "best_so_far": 0.09763296693563461}
+{"call": 31561, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6918797492980957, "best_so_far": 0.09763296693563461}
+{"call": 31562, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.688299834728241, "best_so_far": 0.09763296693563461}
+{"call": 31563, "smiles": "CC(C)[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1", "score": -0.4854092597961426, "best_so_far": 0.09763296693563461}
+{"call": 31564, "smiles": "CC(C)[C@@H](C)C(=O)N1CCN(C(=O)c2ccc([O-])c(F)c2)CC1", "score": -0.593342125415802, "best_so_far": 0.09763296693563461}
+{"call": 31565, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H](C)C(C)C)CC2)cc1F", "score": -0.6383481621742249, "best_so_far": 0.09763296693563461}
+{"call": 31566, "smiles": "CC(C)[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.49719640612602234, "best_so_far": 0.09763296693563461}
+{"call": 31567, "smiles": "CC(C)[C@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1", "score": -0.48941728472709656, "best_so_far": 0.09763296693563461}
+{"call": 31568, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H](C)C(C)C)CC2)cc1Cl", "score": -0.5688652396202087, "best_so_far": 0.09763296693563461}
+{"call": 31569, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)[C@@H](C)C(C)C)CC2)ccc1Cl", "score": -0.5554169416427612, "best_so_far": 0.09763296693563461}
+{"call": 31570, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)[C@@H](C)C(C)C)CC2)ccc1F", "score": -0.6430308222770691, "best_so_far": 0.09763296693563461}
+{"call": 31571, "smiles": "CC(C)[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.49419358372688293, "best_so_far": 0.09763296693563461}
+{"call": 31572, "smiles": "CC(C)[C@H](C)C(=O)N1CCN(C(=O)c2ccc(O)c(F)c2)CC1", "score": -0.6916754841804504, "best_so_far": 0.09763296693563461}
+{"call": 31573, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)[C@H](C)C(C)C)CC2)ccc1F", "score": -0.6426042914390564, "best_so_far": 0.09763296693563461}
+{"call": 31574, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H](C)C(C)C)CC2)cc1C", "score": -0.7061647176742554, "best_so_far": 0.09763296693563461}
+{"call": 31575, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]([NH3+])C(C)C)CC2)cc1C", "score": -0.7011461853981018, "best_so_far": 0.09763296693563461}
+{"call": 31576, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]([NH3+])C(C)C)CC2)cc1C", "score": -0.726620078086853, "best_so_far": 0.09763296693563461}
+{"call": 31577, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]([NH3+])C(C)C)CC2)cc1C", "score": -0.7287424206733704, "best_so_far": 0.09763296693563461}
+{"call": 31578, "smiles": "CC(C)[C@H](F)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.5449956655502319, "best_so_far": 0.09763296693563461}
+{"call": 31579, "smiles": "CC(C)[C@H]([NH3+])C(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1", "score": -0.4469913840293884, "best_so_far": 0.09763296693563461}
+{"call": 31580, "smiles": "CC(C)[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1", "score": -0.43370306491851807, "best_so_far": 0.09763296693563461}
+{"call": 31581, "smiles": "CC(C)[C@H](F)C(=O)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1", "score": -0.564271867275238, "best_so_far": 0.09763296693563461}
+{"call": 31582, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H](C)C(C)C)CC2)cc1F", "score": -0.6026917099952698, "best_so_far": 0.09763296693563461}
+{"call": 31583, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5210656523704529, "best_so_far": 0.09763296693563461}
+{"call": 31584, "smiles": "[NH3+]c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.5788566470146179, "best_so_far": 0.09763296693563461}
+{"call": 31585, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8256167769432068, "best_so_far": 0.09763296693563461}
+{"call": 31586, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6529396176338196, "best_so_far": 0.09763296693563461}
+{"call": 31587, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1cccc(O)c1", "score": -1.2498739957809448, "best_so_far": 0.09763296693563461}
+{"call": 31588, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.2661553621292114, "best_so_far": 0.09763296693563461}
+{"call": 31589, "smiles": "CC(C)(NC(=O)C1CC[NH+](C2CCCC2)CC1)C(=O)[O-]", "score": -1.400642991065979, "best_so_far": 0.09763296693563461}
+{"call": 31590, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0502474308013916, "best_so_far": 0.09763296693563461}
+{"call": 31591, "smiles": "CC(C)c1ccc(C(=O)N2CCCC(c3ccccc3)C2)cc1", "score": -1.0892928838729858, "best_so_far": 0.09763296693563461}
+{"call": 31592, "smiles": "CC1(C)CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1", "score": -1.3560024499893188, "best_so_far": 0.09763296693563461}
+{"call": 31593, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2cccc(Br)c2)CC1", "score": -1.3191362619400024, "best_so_far": 0.09763296693563461}
+{"call": 31594, "smiles": "CCc1ccc(C[NH+]2C[C@@H](O)C[C@H]2c2ccc(Br)cc2)cc1", "score": -1.2522958517074585, "best_so_far": 0.09763296693563461}
+{"call": 31595, "smiles": "Cc1nc2ccc(C(=O)NC[C@H]3CCC[NH+](C)C3)cc2[nH]1", "score": -0.961417555809021, "best_so_far": 0.09763296693563461}
+{"call": 31596, "smiles": "Fc1ccc(OCc2ccc(N3CCOCC3)cc2)cc1Cl", "score": -1.1775312423706055, "best_so_far": 0.09763296693563461}
+{"call": 31597, "smiles": "C[C@@H]1COCC[C@H]1NC(=O)N1CCC[C@H](c2cccc(Cl)c2)C1", "score": -0.9827163815498352, "best_so_far": 0.09763296693563461}
+{"call": 31598, "smiles": "Oc1cccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1", "score": -1.4912910461425781, "best_so_far": 0.09763296693563461}
+{"call": 31599, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3219202756881714, "best_so_far": 0.09763296693563461}
+{"call": 31600, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)c1", "score": -0.4552064538002014, "best_so_far": 0.09763296693563461}
+{"call": 31601, "smiles": "c1ccc(C[NH+]2CCN3CC[NH+](Cc4ccccc4)CC3C2)cc1", "score": -1.40455961227417, "best_so_far": 0.09763296693563461}
+{"call": 31602, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1O", "score": -1.0883864164352417, "best_so_far": 0.09763296693563461}
+{"call": 31603, "smiles": "Oc1cc(NCc2cccc(F)c2)nc(-c2ccccc2)n1", "score": -1.094876766204834, "best_so_far": 0.09763296693563461}
+{"call": 31604, "smiles": "Cc1ccc(NC(=O)N[C@@H]2CC[NH+]3CCC[C@H]3C2)cc1Br", "score": -0.915538489818573, "best_so_far": 0.09763296693563461}
+{"call": 31605, "smiles": "Cc1ccc(OCCNS(=O)(=O)c2ccccc2)cc1", "score": -1.6722280979156494, "best_so_far": 0.09763296693563461}
+{"call": 31606, "smiles": "CC[C@H](C)[C@H](O)CNC(=O)C[NH+]1CCN(c2ccccc2)CC1", "score": -1.466220736503601, "best_so_far": 0.09763296693563461}
+{"call": 31607, "smiles": "O=C(NC[C@H](O)Cc1cccc(Cl)c1)c1ccc(Br)cc1", "score": -1.200273036956787, "best_so_far": 0.09763296693563461}
+{"call": 31608, "smiles": "O=C(NCC1CCCCC1)C1CCC(C2CCCC(O)C2)CC1", "score": -1.2265433073043823, "best_so_far": 0.09763296693563461}
+{"call": 31609, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(I)cc3)CC2)cc1", "score": -1.157423973083496, "best_so_far": 0.09763296693563461}
+{"call": 31610, "smiles": "COc1ccc(NC(=O)CCc2ccc(O)c(S)c2)cc1", "score": -1.5269542932510376, "best_so_far": 0.09763296693563461}
+{"call": 31611, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.023813247680664, "best_so_far": 0.09763296693563461}
+{"call": 31612, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.00687575340271, "best_so_far": 0.09763296693563461}
+{"call": 31613, "smiles": "O=C(NCC[C@H]1CCOC1)Nc1cccc(O)c1", "score": -1.6863887310028076, "best_so_far": 0.09763296693563461}
+{"call": 31614, "smiles": "OC(COc1cccc(CN2CCCC2)c1)=Nc1ccccn1", "score": -1.5028060674667358, "best_so_far": 0.09763296693563461}
+{"call": 31615, "smiles": "NS(=O)(=O)c1c(F)cccc1C(=O)N1CCC[C@H]1C1CCCCC1", "score": -0.7420991659164429, "best_so_far": 0.09763296693563461}
+{"call": 31616, "smiles": "CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "score": -1.3279266357421875, "best_so_far": 0.09763296693563461}
+{"call": 31617, "smiles": "Fc1cccc(-c2cc(NCc3ccc(Cl)cc3)ncn2)c1", "score": -0.9419152736663818, "best_so_far": 0.09763296693563461}
+{"call": 31618, "smiles": "Cc1nc2c(C(=O)NCc3ccc(N)cc3)cccc2[nH]1", "score": -0.9281437397003174, "best_so_far": 0.09763296693563461}
+{"call": 31619, "smiles": "CC(O)=Nc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc1", "score": -0.8944932818412781, "best_so_far": 0.09763296693563461}
+{"call": 31620, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.0537984371185303, "best_so_far": 0.09763296693563461}
+{"call": 31621, "smiles": "Cc1cccnc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1", "score": -0.8999897241592407, "best_so_far": 0.09763296693563461}
+{"call": 31622, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2cccc(F)c2)CC1", "score": -0.9135628938674927, "best_so_far": 0.09763296693563461}
+{"call": 31623, "smiles": "CCc1ccc(C(=O)N[C@@H]2CCC3(CCCC3)NC2=O)cc1", "score": -1.2472217082977295, "best_so_far": 0.09763296693563461}
+{"call": 31624, "smiles": "Cn1cc(C(=O)NC2(c3ccc(F)cc3)CCCC2)cn1", "score": -1.3685636520385742, "best_so_far": 0.09763296693563461}
+{"call": 31625, "smiles": "C[NH+]1CCC2(CCCCN(C(=O)c3ccn(-c4ccccc4)n3)C2)CC1", "score": -1.0201294422149658, "best_so_far": 0.09763296693563461}
+{"call": 31626, "smiles": "C[C@@H](CCc1ccc(Br)c(Cl)c1)NC(=O)[C@H]1CCCCO1", "score": -1.0464450120925903, "best_so_far": 0.09763296693563461}
+{"call": 31627, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(C(=O)[O-])cc2)C[C@H](C)O1", "score": -1.450722336769104, "best_so_far": 0.09763296693563461}
+{"call": 31628, "smiles": "Cc1cc(CNC(=O)c2cc3ccccc3[nH]2)ccc1Cl", "score": -0.982907772064209, "best_so_far": 0.09763296693563461}
+{"call": 31629, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1cc2ccccc2[nH]1", "score": -0.9910972118377686, "best_so_far": 0.09763296693563461}
+{"call": 31630, "smiles": "O=C(NC[C@@H](O)c1ccc(F)c(F)c1)c1ccc(S)cc1", "score": -1.0433120727539062, "best_so_far": 0.09763296693563461}
+{"call": 31631, "smiles": "Nc1cccc(Cl)c1NC(=O)c1cccc(-c2ccccc2)c1", "score": -0.9282822012901306, "best_so_far": 0.09763296693563461}
+{"call": 31632, "smiles": "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)cn1", "score": -1.0338636636734009, "best_so_far": 0.09763296693563461}
+{"call": 31633, "smiles": "Cc1ccc(CNC(=O)c2nn(C)c3ccccc23)nc1", "score": -1.0128309726715088, "best_so_far": 0.09763296693563461}
+{"call": 31634, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2cc(Cl)ccc2o1", "score": -1.0409679412841797, "best_so_far": 0.09763296693563461}
+{"call": 31635, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1C(=O)Nc1ccc(-c2cccc(Cl)c2)cc1", "score": -0.961534857749939, "best_so_far": 0.09763296693563461}
+{"call": 31636, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1cccc(Br)c1", "score": -0.9927381277084351, "best_so_far": 0.09763296693563461}
+{"call": 31637, "smiles": "O=C([O-])c1cccc(NC(=O)c2ccc(O)c(F)c2)c1", "score": -1.2263370752334595, "best_so_far": 0.09763296693563461}
+{"call": 31638, "smiles": "O=C(NCC(O)=NCCc1cccc(Br)c1)c1ccccc1", "score": -1.4187263250350952, "best_so_far": 0.09763296693563461}
+{"call": 31639, "smiles": "C[NH+]1CCC(CNC(=O)c2cc3ccc(O)cc3s2)CC1", "score": -1.1400060653686523, "best_so_far": 0.09763296693563461}
+{"call": 31640, "smiles": "O=C(NCC1CCOCC1)Nc1ccc(O)cn1", "score": -1.6495763063430786, "best_so_far": 0.09763296693563461}
+{"call": 31641, "smiles": "O=C(NCc1ccc(F)cc1)[C@@H]1CCC2(CCCCC2)O1", "score": -1.5447187423706055, "best_so_far": 0.09763296693563461}
+{"call": 31642, "smiles": "Cc1nc2ccc(CNC(=O)[C@@H]3CCC[NH+](C)C3)cc2[nH]1", "score": -0.9708876609802246, "best_so_far": 0.09763296693563461}
+{"call": 31643, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)cn1", "score": -1.3353084325790405, "best_so_far": 0.09763296693563461}
+{"call": 31644, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ncccc3C)CC2)cc1", "score": -1.0023560523986816, "best_so_far": 0.09763296693563461}
+{"call": 31645, "smiles": "CC(C)(C)c1ccc(Br)cc1C(=O)NCC(F)(F)F", "score": -0.7530220746994019, "best_so_far": 0.09763296693563461}
+{"call": 31646, "smiles": "COc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)cc1", "score": -1.4399482011795044, "best_so_far": 0.09763296693563461}
+{"call": 31647, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.6968677639961243, "best_so_far": 0.09763296693563461}
+{"call": 31648, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846205949783325, "best_so_far": 0.09763296693563461}
+{"call": 31649, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8339954018592834, "best_so_far": 0.09763296693563461}
+{"call": 31650, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1595579385757446, "best_so_far": 0.09763296693563461}
+{"call": 31651, "smiles": "O=C(c1ccc(CO)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0176784992218018, "best_so_far": 0.09763296693563461}
+{"call": 31652, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc12", "score": -0.6741089224815369, "best_so_far": 0.09763296693563461}
+{"call": 31653, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4276104271411896, "best_so_far": 0.09763296693563461}
+{"call": 31654, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5288804173469543, "best_so_far": 0.09763296693563461}
+{"call": 31655, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(F)cccc4n3)CC2)cc1", "score": -0.587157130241394, "best_so_far": 0.09763296693563461}
+{"call": 31656, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6310890316963196, "best_so_far": 0.09763296693563461}
+{"call": 31657, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4492814838886261, "best_so_far": 0.09763296693563461}
+{"call": 31658, "smiles": "[NH3+]c1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6532511711120605, "best_so_far": 0.09763296693563461}
+{"call": 31659, "smiles": "CC(C)(C)NC(=O)NCc1ccc(F)nc1", "score": -1.629770040512085, "best_so_far": 0.09763296693563461}
+{"call": 31660, "smiles": "CC(C)(C)c1ccc(C(=O)NCCS(N)(=O)=O)cc1", "score": -1.5472548007965088, "best_so_far": 0.09763296693563461}
+{"call": 31661, "smiles": "CCC[C@@H](N)C(=O)N1CCC(C(=O)NC(C)(C)C)CC1", "score": -1.1505095958709717, "best_so_far": 0.09763296693563461}
+{"call": 31662, "smiles": "CC(C)(C)[C@H]1CCCC[C@H]1NC(=O)NCCCO", "score": -1.600074052810669, "best_so_far": 0.09763296693563461}
+{"call": 31663, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39637458324432373, "best_so_far": 0.09763296693563461}
+{"call": 31664, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46146589517593384, "best_so_far": 0.09763296693563461}
+{"call": 31665, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4394034743309021, "best_so_far": 0.09763296693563461}
+{"call": 31666, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7024949193000793, "best_so_far": 0.09763296693563461}
+{"call": 31667, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2c1", "score": -0.5998445153236389, "best_so_far": 0.09763296693563461}
+{"call": 31668, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCC(c2cccc(F)c2)CC1", "score": -0.45665493607521057, "best_so_far": 0.09763296693563461}
+{"call": 31669, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5354108810424805, "best_so_far": 0.09763296693563461}
+{"call": 31670, "smiles": "Cc1cccc(N2CCC(C(=O)N3CCCc4c(C)cccc43)CC2)c1", "score": -0.519119381904602, "best_so_far": 0.09763296693563461}
+{"call": 31671, "smiles": "Cc1ccc(C(=O)Nc2ccnn2-c2cccc(F)c2)o1", "score": -1.1730679273605347, "best_so_far": 0.09763296693563461}
+{"call": 31672, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -1.0308488607406616, "best_so_far": 0.09763296693563461}
+{"call": 31673, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1F", "score": -0.9617534875869751, "best_so_far": 0.09763296693563461}
+{"call": 31674, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(F)c2)CC1", "score": -0.8220442533493042, "best_so_far": 0.09763296693563461}
+{"call": 31675, "smiles": "O=C(c1cccc(F)c1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9344105124473572, "best_so_far": 0.09763296693563461}
+{"call": 31676, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.48693743348121643, "best_so_far": 0.09763296693563461}
+{"call": 31677, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.6932353377342224, "best_so_far": 0.09763296693563461}
+{"call": 31678, "smiles": "Cc1cccc(F)c1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0589536428451538, "best_so_far": 0.09763296693563461}
+{"call": 31679, "smiles": "Cn1c(C(=O)NCc2ccccc2)cc2ccccc2c1=O", "score": -1.0470962524414062, "best_so_far": 0.09763296693563461}
+{"call": 31680, "smiles": "Cc1cccc(C)c1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0560193061828613, "best_so_far": 0.09763296693563461}
+{"call": 31681, "smiles": "Cc1cccc(C)c1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1130380630493164, "best_so_far": 0.09763296693563461}
+{"call": 31682, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4613359570503235, "best_so_far": 0.09763296693563461}
+{"call": 31683, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5951730608940125, "best_so_far": 0.09763296693563461}
+{"call": 31684, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273591876029968, "best_so_far": 0.09763296693563461}
+{"call": 31685, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.457851767539978, "best_so_far": 0.09763296693563461}
+{"call": 31686, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7626655697822571, "best_so_far": 0.09763296693563461}
+{"call": 31687, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc(C)c1F", "score": -0.5487456321716309, "best_so_far": 0.09763296693563461}
+{"call": 31688, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3934835195541382, "best_so_far": 0.09763296693563461}
+{"call": 31689, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.48323968052864075, "best_so_far": 0.09763296693563461}
+{"call": 31690, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5392410755157471, "best_so_far": 0.09763296693563461}
+{"call": 31691, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.7123228907585144, "best_so_far": 0.09763296693563461}
+{"call": 31692, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28497442603111267, "best_so_far": 0.09763296693563461}
+{"call": 31693, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611305356025696, "best_so_far": 0.09763296693563461}
+{"call": 31694, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.29924631118774414, "best_so_far": 0.09763296693563461}
+{"call": 31695, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5325763821601868, "best_so_far": 0.09763296693563461}
+{"call": 31696, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.33524826169013977, "best_so_far": 0.09763296693563461}
+{"call": 31697, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5294420719146729, "best_so_far": 0.09763296693563461}
+{"call": 31698, "smiles": "Cc1cccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)c1", "score": -0.6049097180366516, "best_so_far": 0.09763296693563461}
+{"call": 31699, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.43381354212760925, "best_so_far": 0.09763296693563461}
+{"call": 31700, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(Cl)c3)CC2)c2ccccc2n1", "score": -0.3451247215270996, "best_so_far": 0.09763296693563461}
+{"call": 31701, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4357087314128876, "best_so_far": 0.09763296693563461}
+{"call": 31702, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5607873201370239, "best_so_far": 0.09763296693563461}
+{"call": 31703, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.7448810338973999, "best_so_far": 0.09763296693563461}
+{"call": 31704, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36111295223236084, "best_so_far": 0.09763296693563461}
+{"call": 31705, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(N)cc4)CC3)ccc2n1", "score": -0.5513639450073242, "best_so_far": 0.09763296693563461}
+{"call": 31706, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.8102948069572449, "best_so_far": 0.09763296693563461}
+{"call": 31707, "smiles": "O=C(c1ccc(F)c2nccnc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.2938421964645386, "best_so_far": 0.09763296693563461}
+{"call": 31708, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.6789283156394958, "best_so_far": 0.09763296693563461}
+{"call": 31709, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ncccc12", "score": -0.4649849534034729, "best_so_far": 0.09763296693563461}
+{"call": 31710, "smiles": "Cc1cccc(N2CCC(C(=O)N3CCCC4(CC[NH2+]CC4)C3)CC2)c1", "score": -0.9419540166854858, "best_so_far": 0.09763296693563461}
+{"call": 31711, "smiles": "Cc1cccc(N2CCC(C(=O)N3CCCc4cc(F)ccc43)CC2)c1", "score": -0.6167986989021301, "best_so_far": 0.09763296693563461}
+{"call": 31712, "smiles": "Cc1cccc(N2CCC(C(=O)N3CCCc4cc(F)ccc43)CC2)c1", "score": -0.6098267436027527, "best_so_far": 0.09763296693563461}
+{"call": 31713, "smiles": "Cc1cccc(N2CCC(C(=O)N3CCCC4(CC[NH2+]CC4)C3)CC2)c1", "score": -1.0907379388809204, "best_so_far": 0.09763296693563461}
+{"call": 31714, "smiles": "C[C@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9400862455368042, "best_so_far": 0.09763296693563461}
+{"call": 31715, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)cn2)cc1", "score": -1.2330288887023926, "best_so_far": 0.09763296693563461}
+{"call": 31716, "smiles": "CC(C)(C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1", "score": -0.9573103785514832, "best_so_far": 0.09763296693563461}
+{"call": 31717, "smiles": "Cc1ccc(NC(=O)N2CCO[C@@H](c3ccccc3F)C2)cc1", "score": -1.1791038513183594, "best_so_far": 0.09763296693563461}
+{"call": 31718, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(F)c1", "score": -1.1642876863479614, "best_so_far": 0.09763296693563461}
+{"call": 31719, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.6734637022018433, "best_so_far": 0.09763296693563461}
+{"call": 31720, "smiles": "Cc1ccc([C@H]2C[C@H]([NH2+]Cc3ccc(Br)cc3)CCO2)cc1", "score": -1.2757549285888672, "best_so_far": 0.09763296693563461}
+{"call": 31721, "smiles": "O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(O)cc1", "score": -1.480940818786621, "best_so_far": 0.09763296693563461}
+{"call": 31722, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.010154366493225, "best_so_far": 0.09763296693563461}
+{"call": 31723, "smiles": "Nc1ccc(NCC2CCN(c3ccc(F)cc3)CC2)nn1", "score": -0.9035801887512207, "best_so_far": 0.09763296693563461}
+{"call": 31724, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.185193657875061, "best_so_far": 0.09763296693563461}
+{"call": 31725, "smiles": "Fc1ccc(C[NH2+][C@@H]2CCO[C@H](c3ccc(Br)cc3)C2)cc1", "score": -1.1797404289245605, "best_so_far": 0.09763296693563461}
+{"call": 31726, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "score": -1.219761610031128, "best_so_far": 0.09763296693563461}
+{"call": 31727, "smiles": "O=C(c1ccccc1Cl)N1CCC[C@H](Oc2ccc(F)cc2)C1", "score": -1.1242475509643555, "best_so_far": 0.09763296693563461}
+{"call": 31728, "smiles": "Cc1cc(F)ccc1C(=O)N1CCCC[C@H]1Cc1ccccc1", "score": -1.1290154457092285, "best_so_far": 0.09763296693563461}
+{"call": 31729, "smiles": "Cc1ccc2nc(C(=O)N3CC[NH+](C4CCCCC4)[C@@H](C)C3)ccc2c1", "score": -0.5118643045425415, "best_so_far": 0.09763296693563461}
+{"call": 31730, "smiles": "O=C(CC1Cc2ccccc2C1)NCc1cccc(Br)c1", "score": -1.2570068836212158, "best_so_far": 0.09763296693563461}
+{"call": 31731, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.020451545715332, "best_so_far": 0.09763296693563461}
+{"call": 31732, "smiles": "Cc1nc(CCNC(=O)N2CCOC3(CCCC3)C2)cs1", "score": -1.4386955499649048, "best_so_far": 0.09763296693563461}
+{"call": 31733, "smiles": "O=C(N[C@@H]1CCNC1=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.9327355623245239, "best_so_far": 0.09763296693563461}
+{"call": 31734, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.8660378456115723, "best_so_far": 0.09763296693563461}
+{"call": 31735, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9854112863540649, "best_so_far": 0.09763296693563461}
+{"call": 31736, "smiles": "Cc1cc(CNC(=O)c2cc3ccccc3[nH]2)ccc1F", "score": -1.0656394958496094, "best_so_far": 0.09763296693563461}
+{"call": 31737, "smiles": "CCc1cc(C(=O)Nc2cc(Cl)ccc2C)nc2ccccc12", "score": -0.5740393400192261, "best_so_far": 0.09763296693563461}
+{"call": 31738, "smiles": "Cc1ncc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -0.9123436212539673, "best_so_far": 0.09763296693563461}
+{"call": 31739, "smiles": "c1ccc(-c2nn[nH]n2)cc1", "score": -1.8482714891433716, "best_so_far": 0.09763296693563461}
+{"call": 31740, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.2059502601623535, "best_so_far": 0.09763296693563461}
+{"call": 31741, "smiles": "Cc1cc(O)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.161634922027588, "best_so_far": 0.09763296693563461}
+{"call": 31742, "smiles": "O=C1CCCN1CC1CCN(C(=O)c2ccc(F)nc2)CC1", "score": -0.9843810200691223, "best_so_far": 0.09763296693563461}
+{"call": 31743, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0715463161468506, "best_so_far": 0.09763296693563461}
+{"call": 31744, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(F)cc3)[nH]c2c1", "score": -1.2243878841400146, "best_so_far": 0.09763296693563461}
+{"call": 31745, "smiles": "CCC1CCCCC1NCc1ccc(C(C)C)cc1", "score": -1.4045594930648804, "best_so_far": 0.09763296693563461}
+{"call": 31746, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1076749563217163, "best_so_far": 0.09763296693563461}
+{"call": 31747, "smiles": "Cc1cc(C(=O)N2CC[NH+](C3CCCCC3)[C@@H](C)C2)c2ccccc2n1", "score": -0.5294572114944458, "best_so_far": 0.09763296693563461}
+{"call": 31748, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.3450511395931244, "best_so_far": 0.09763296693563461}
+{"call": 31749, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1C", "score": -0.3712824583053589, "best_so_far": 0.09763296693563461}
+{"call": 31750, "smiles": "CCOc1ccc(NC(=O)N2CC[C@@H](C)C2)cc1", "score": -1.6301860809326172, "best_so_far": 0.09763296693563461}
+{"call": 31751, "smiles": "CCc1ccc(NC(=O)Nc2cc(C)on2)cc1", "score": -1.6238008737564087, "best_so_far": 0.09763296693563461}
+{"call": 31752, "smiles": "CCc1cccc(NC(=O)N[C@@H]2CC[C@@H](F)C2)c1", "score": -1.5891406536102295, "best_so_far": 0.09763296693563461}
+{"call": 31753, "smiles": "CCc1[nH]ncc1C(=O)NCc1ccc(Br)cc1", "score": -1.274754285812378, "best_so_far": 0.09763296693563461}
+{"call": 31754, "smiles": "CC(C)[C@H](C(=O)NCC1CCCCC1)N1CC[NH+](C)CC1", "score": -1.3838201761245728, "best_so_far": 0.09763296693563461}
+{"call": 31755, "smiles": "Cc1cnccc1C(=O)N1CC[NH+](CC2CCC(C)CC2)CC1", "score": -1.017914056777954, "best_so_far": 0.09763296693563461}
+{"call": 31756, "smiles": "CC(C)(O)CC(=O)NC1CC[NH+](CC2CCCCC2)CC1", "score": -1.5794669389724731, "best_so_far": 0.09763296693563461}
+{"call": 31757, "smiles": "C[C@H]1C[NH+](CC2CCN(C(=O)CC3CCC3)CC2)CCO1", "score": -1.5079201459884644, "best_so_far": 0.09763296693563461}
+{"call": 31758, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1054818630218506, "best_so_far": 0.09763296693563461}
+{"call": 31759, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.2767326831817627, "best_so_far": 0.09763296693563461}
+{"call": 31760, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1983672380447388, "best_so_far": 0.09763296693563461}
+{"call": 31761, "smiles": "Cc1ccc(CC(=O)NC[C@@H](O)Cc2ccccc2)cc1", "score": -1.5909292697906494, "best_so_far": 0.09763296693563461}
+{"call": 31762, "smiles": "O=C1CCC[C@H](C(=O)N[C@@H]2CCC[C@H](c3ccccc3)C2)C1", "score": -1.316612720489502, "best_so_far": 0.09763296693563461}
+{"call": 31763, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9983155727386475, "best_so_far": 0.09763296693563461}
+{"call": 31764, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0324172973632812, "best_so_far": 0.09763296693563461}
+{"call": 31765, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0478531122207642, "best_so_far": 0.09763296693563461}
+{"call": 31766, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.6622754335403442, "best_so_far": 0.09763296693563461}
+{"call": 31767, "smiles": "Cc1nnc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)o1", "score": -1.0704693794250488, "best_so_far": 0.09763296693563461}
+{"call": 31768, "smiles": "Cc1ccccc1-c1ccc(NC(=O)c2ccc(F)cn2)cc1", "score": -1.006727933883667, "best_so_far": 0.09763296693563461}
+{"call": 31769, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2ncccc2F)C1", "score": -0.877379834651947, "best_so_far": 0.09763296693563461}
+{"call": 31770, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8960869908332825, "best_so_far": 0.09763296693563461}
+{"call": 31771, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0646249055862427, "best_so_far": 0.09763296693563461}
+{"call": 31772, "smiles": "Cc1ccc(NC2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1206303834915161, "best_so_far": 0.09763296693563461}
+{"call": 31773, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9652605056762695, "best_so_far": 0.09763296693563461}
+{"call": 31774, "smiles": "c1ccc(-c2[nH]nnc2CNCC2CCCO2)cc1", "score": -1.5390291213989258, "best_so_far": 0.09763296693563461}
+{"call": 31775, "smiles": "Cc1noc2ccc(CNC(=O)Cc3ccccc3)cc12", "score": -1.5023201704025269, "best_so_far": 0.09763296693563461}
+{"call": 31776, "smiles": "CC1CN(c2ccc(NCc3ccccc3)cc2)CC(C)O1", "score": -1.5522408485412598, "best_so_far": 0.09763296693563461}
+{"call": 31777, "smiles": "CC1CC2(CCO1)CCN(C(=O)NCc1ccccc1)C2", "score": -1.583849310874939, "best_so_far": 0.09763296693563461}
+{"call": 31778, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.48423370718955994, "best_so_far": 0.09763296693563461}
+{"call": 31779, "smiles": "O=C(c1ccc(I)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2966917157173157, "best_so_far": 0.09763296693563461}
+{"call": 31780, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6310276389122009, "best_so_far": 0.09763296693563461}
+{"call": 31781, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.40938374400138855, "best_so_far": 0.09763296693563461}
+{"call": 31782, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.48041608929634094, "best_so_far": 0.09763296693563461}
+{"call": 31783, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.47336459159851074, "best_so_far": 0.09763296693563461}
+{"call": 31784, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.348398357629776, "best_so_far": 0.09763296693563461}
+{"call": 31785, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.34489238262176514, "best_so_far": 0.09763296693563461}
+{"call": 31786, "smiles": "C[C@@H]1CN(C(=O)Nc2ccccc2F)CC[NH+]1C1CCOCC1", "score": -1.0516210794448853, "best_so_far": 0.09763296693563461}
+{"call": 31787, "smiles": "CCN1CCN(C(=O)c2ccc(C3CCOCC3)cc2)C[C@@H]1C", "score": -1.1928836107254028, "best_so_far": 0.09763296693563461}
+{"call": 31788, "smiles": "Cc1ccc2nc(C(=O)N3CC[NH+](C4CCCCC4)[C@H](C)C3)ccc2c1", "score": -0.501789927482605, "best_so_far": 0.09763296693563461}
+{"call": 31789, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](CC2CCOCC2)[C@H](C)C1", "score": -1.1199113130569458, "best_so_far": 0.09763296693563461}
+{"call": 31790, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2cccc(F)c2)CC1", "score": -1.1019772291183472, "best_so_far": 0.09763296693563461}
+{"call": 31791, "smiles": "Cc1cccc(N2CCN(C(=O)Nc3ccccc3C)CC2)c1", "score": -1.1318063735961914, "best_so_far": 0.09763296693563461}
+{"call": 31792, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4602656662464142, "best_so_far": 0.09763296693563461}
+{"call": 31793, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.1689214706420898, "best_so_far": 0.09763296693563461}
+{"call": 31794, "smiles": "CC1(C)CC[C@H]1C(=O)N[C@H]1CCO[C@H]1c1ccc(F)cc1", "score": -1.1153357028961182, "best_so_far": 0.09763296693563461}
+{"call": 31795, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)C1", "score": -1.1766374111175537, "best_so_far": 0.09763296693563461}
+{"call": 31796, "smiles": "Cc1cccnc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8536919355392456, "best_so_far": 0.09763296693563461}
+{"call": 31797, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0613532066345215, "best_so_far": 0.09763296693563461}
+{"call": 31798, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.079006552696228, "best_so_far": 0.09763296693563461}
+{"call": 31799, "smiles": "O=C(c1ccccc1Cl)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.007624864578247, "best_so_far": 0.09763296693563461}
+{"call": 31800, "smiles": "O=C(c1ccccc1Cl)N1CCC(Nc2ccc(F)cc2)CC1", "score": -0.9111049771308899, "best_so_far": 0.09763296693563461}
+{"call": 31801, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.1212866306304932, "best_so_far": 0.09763296693563461}
+{"call": 31802, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2721688747406006, "best_so_far": 0.09763296693563461}
+{"call": 31803, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9607081413269043, "best_so_far": 0.09763296693563461}
+{"call": 31804, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2Cl)C1)c1cccc(O)c1", "score": -1.1036906242370605, "best_so_far": 0.09763296693563461}
+{"call": 31805, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8254956007003784, "best_so_far": 0.09763296693563461}
+{"call": 31806, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9718533754348755, "best_so_far": 0.09763296693563461}
+{"call": 31807, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.2580010890960693, "best_so_far": 0.09763296693563461}
+{"call": 31808, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n[nH]1", "score": -0.9112871885299683, "best_so_far": 0.09763296693563461}
+{"call": 31809, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(O)cc2)cn1", "score": -1.5501106977462769, "best_so_far": 0.09763296693563461}
+{"call": 31810, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4762466549873352, "best_so_far": 0.09763296693563461}
+{"call": 31811, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1Cl", "score": -0.33833229541778564, "best_so_far": 0.09763296693563461}
+{"call": 31812, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.47594889998435974, "best_so_far": 0.09763296693563461}
+{"call": 31813, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5406903624534607, "best_so_far": 0.09763296693563461}
+{"call": 31814, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4182952642440796, "best_so_far": 0.09763296693563461}
+{"call": 31815, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5463969707489014, "best_so_far": 0.09763296693563461}
+{"call": 31816, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)ccc1O", "score": -0.5319551229476929, "best_so_far": 0.09763296693563461}
+{"call": 31817, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42021065950393677, "best_so_far": 0.09763296693563461}
+{"call": 31818, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.35071879625320435, "best_so_far": 0.09763296693563461}
+{"call": 31819, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5533307194709778, "best_so_far": 0.09763296693563461}
+{"call": 31820, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4927746057510376, "best_so_far": 0.09763296693563461}
+{"call": 31821, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3404481112957001, "best_so_far": 0.09763296693563461}
+{"call": 31822, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4209184944629669, "best_so_far": 0.09763296693563461}
+{"call": 31823, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5792813897132874, "best_so_far": 0.09763296693563461}
+{"call": 31824, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.340451180934906, "best_so_far": 0.09763296693563461}
+{"call": 31825, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.48476701974868774, "best_so_far": 0.09763296693563461}
+{"call": 31826, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4623018503189087, "best_so_far": 0.09763296693563461}
+{"call": 31827, "smiles": "Nc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)nc2ccccc12", "score": -0.3710675835609436, "best_so_far": 0.09763296693563461}
+{"call": 31828, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(F)c2)CC1", "score": -0.8240158557891846, "best_so_far": 0.09763296693563461}
+{"call": 31829, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.6163222789764404, "best_so_far": 0.09763296693563461}
+{"call": 31830, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1N", "score": -0.49989718198776245, "best_so_far": 0.09763296693563461}
+{"call": 31831, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4224492907524109, "best_so_far": 0.09763296693563461}
+{"call": 31832, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.342734694480896, "best_so_far": 0.09763296693563461}
+{"call": 31833, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.43759334087371826, "best_so_far": 0.09763296693563461}
+{"call": 31834, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5395343899726868, "best_so_far": 0.09763296693563461}
+{"call": 31835, "smiles": "O=C(c1ccc(Br)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.12865056097507477, "best_so_far": 0.09763296693563461}
+{"call": 31836, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34392818808555603, "best_so_far": 0.09763296693563461}
+{"call": 31837, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.47624120116233826, "best_so_far": 0.09763296693563461}
+{"call": 31838, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5100663900375366, "best_so_far": 0.09763296693563461}
+{"call": 31839, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3483603000640869, "best_so_far": 0.09763296693563461}
+{"call": 31840, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1F", "score": -0.49892914295196533, "best_so_far": 0.09763296693563461}
+{"call": 31841, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41469085216522217, "best_so_far": 0.09763296693563461}
+{"call": 31842, "smiles": "O=C(Nc1ccc(-c2ccccc2F)cc1)c1ccc(O)cc1", "score": -1.126734733581543, "best_so_far": 0.09763296693563461}
+{"call": 31843, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)cc1", "score": -0.9940252900123596, "best_so_far": 0.09763296693563461}
+{"call": 31844, "smiles": "O=C(Cc1ccc(F)cc1)N1CCC2(C1)CN(c1ccccc1)C2", "score": -1.3712081909179688, "best_so_far": 0.09763296693563461}
+{"call": 31845, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9209045171737671, "best_so_far": 0.09763296693563461}
+{"call": 31846, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.0530877113342285, "best_so_far": 0.09763296693563461}
+{"call": 31847, "smiles": "Cc1noc(-c2cc(C(=O)Nc3ccc(Cl)cc3)no2)n1", "score": -0.987424373626709, "best_so_far": 0.09763296693563461}
+{"call": 31848, "smiles": "O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCCC1", "score": -1.0152288675308228, "best_so_far": 0.09763296693563461}
+{"call": 31849, "smiles": "O=C(c1cccc(Cl)c1)N1CCC[C@H](Nc2ccccc2F)C1", "score": -0.9005153775215149, "best_so_far": 0.09763296693563461}
+{"call": 31850, "smiles": "Cc1nnc(NC(=O)CCc2ccc(N3CCOCC3)cc2)s1", "score": -1.0832947492599487, "best_so_far": 0.09763296693563461}
+{"call": 31851, "smiles": "O=C(C1CCCCC1)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1", "score": -0.9507712125778198, "best_so_far": 0.09763296693563461}
+{"call": 31852, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1cc2ccccc2s1", "score": -0.7879412174224854, "best_so_far": 0.09763296693563461}
+{"call": 31853, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.5850489139556885, "best_so_far": 0.09763296693563461}
+{"call": 31854, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -1.0192832946777344, "best_so_far": 0.09763296693563461}
+{"call": 31855, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n[nH]1", "score": -1.113854169845581, "best_so_far": 0.09763296693563461}
+{"call": 31856, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.053146243095398, "best_so_far": 0.09763296693563461}
+{"call": 31857, "smiles": "Cc1ncsc1CNC(=O)C[NH+]1CCC2(CCCC2)CC1", "score": -1.2699627876281738, "best_so_far": 0.09763296693563461}
+{"call": 31858, "smiles": "C[C@@H]1CCC[C@H](NC(=O)C[C@@H](C)Oc2ccc(Br)cc2)C1", "score": -1.3433773517608643, "best_so_far": 0.09763296693563461}
+{"call": 31859, "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC#N", "score": -1.349338412284851, "best_so_far": 0.09763296693563461}
+{"call": 31860, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2[nH]1", "score": -0.9503622055053711, "best_so_far": 0.09763296693563461}
+{"call": 31861, "smiles": "CC(C)(O)CC(=O)N[C@@H]1CCCC[C@H]1Cc1ccccc1", "score": -1.5740163326263428, "best_so_far": 0.09763296693563461}
+{"call": 31862, "smiles": "O=C(NCCc1cccc(F)c1)c1ccc2c(c1)CCO2", "score": -1.2860218286514282, "best_so_far": 0.09763296693563461}
+{"call": 31863, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2s1", "score": -0.7695953249931335, "best_so_far": 0.09763296693563461}
+{"call": 31864, "smiles": "Cc1ccc([C@@H]2OCC[C@H]2NC(=O)c2cc(C)on2)cc1", "score": -1.3016314506530762, "best_so_far": 0.09763296693563461}
+{"call": 31865, "smiles": "O=C(NCc1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1", "score": -1.3643505573272705, "best_so_far": 0.09763296693563461}
+{"call": 31866, "smiles": "CCCC(C)(C)C(=O)NCc1ccc(-c2nn[n-]n2)cc1", "score": -1.129183053970337, "best_so_far": 0.09763296693563461}
+{"call": 31867, "smiles": "Cc1ccc(-c2[nH]ncc2NC(=O)c2ccc(Cl)s2)cc1", "score": -0.8659709692001343, "best_so_far": 0.09763296693563461}
+{"call": 31868, "smiles": "Cc1ccc(C(=O)N[C@H]2CC[NH2+]C[C@@H]2c2ccccc2)c(C)c1", "score": -1.0335694551467896, "best_so_far": 0.09763296693563461}
+{"call": 31869, "smiles": "CC(C)C(C)(N)c1ccc(NC(=O)C2CCCCC2)cc1", "score": -1.2200946807861328, "best_so_far": 0.09763296693563461}
+{"call": 31870, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6259363293647766, "best_so_far": 0.09763296693563461}
+{"call": 31871, "smiles": "Cc1cc(F)ccc1N1CCC[C@@H](C(=O)NC2CCCCC2)C1", "score": -0.988540768623352, "best_so_far": 0.09763296693563461}
+{"call": 31872, "smiles": "O=C(CC[C@@H]1CCCCO1)NCc1ccc2c(c1)OCO2", "score": -1.5476508140563965, "best_so_far": 0.09763296693563461}
+{"call": 31873, "smiles": "O=C(c1ccc2ccc(O)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5723881125450134, "best_so_far": 0.09763296693563461}
+{"call": 31874, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0406259298324585, "best_so_far": 0.09763296693563461}
+{"call": 31875, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9428465962409973, "best_so_far": 0.09763296693563461}
+{"call": 31876, "smiles": "CC1CCCN(C(=O)C(=O)N2CCN(c3cccc(F)c3)CC2)CC1", "score": -0.8264749050140381, "best_so_far": 0.09763296693563461}
+{"call": 31877, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n[nH]1", "score": -1.102879285812378, "best_so_far": 0.09763296693563461}
+{"call": 31878, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CCOCC3)cc2)C[C@H]1C", "score": -1.2284520864486694, "best_so_far": 0.09763296693563461}
+{"call": 31879, "smiles": "C[C@@H]1CN(C(=O)c2ccccc2)CC[NH+]1CCc1ccccc1", "score": -1.4953134059906006, "best_so_far": 0.09763296693563461}
+{"call": 31880, "smiles": "Cc1ccc(C(=O)N2CCN(c3cnc4ccccc4n3)CC2)cc1C", "score": -0.4471583068370819, "best_so_far": 0.09763296693563461}
+{"call": 31881, "smiles": "CC[C@H]1CN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC[S+]1[O-]", "score": -0.8022743463516235, "best_so_far": 0.09763296693563461}
+{"call": 31882, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1", "score": -1.083029866218567, "best_so_far": 0.09763296693563461}
+{"call": 31883, "smiles": "Cc1ccc(C(=O)N2CCN(CCC3CCCCC3)CC2)cc1", "score": -1.322676181793213, "best_so_far": 0.09763296693563461}
+{"call": 31884, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547386407852173, "best_so_far": 0.09763296693563461}
+{"call": 31885, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1385886669158936, "best_so_far": 0.09763296693563461}
+{"call": 31886, "smiles": "Cc1ccc(O[C@H](C)C(=O)Nc2ccc(Br)cc2Cl)cc1", "score": -0.9899585843086243, "best_so_far": 0.09763296693563461}
+{"call": 31887, "smiles": "O=C(N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.0002774000167847, "best_so_far": 0.09763296693563461}
+{"call": 31888, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2[nH]1", "score": -0.8830814361572266, "best_so_far": 0.09763296693563461}
+{"call": 31889, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.036738634109497, "best_so_far": 0.09763296693563461}
+{"call": 31890, "smiles": "Fc1cc(F)c(OCc2noc(-c3ccccc3)n2)cc1F", "score": -0.849918782711029, "best_so_far": 0.09763296693563461}
+{"call": 31891, "smiles": "C[C@H]1CCCC[NH+]1C1CC[NH+](Cc2nc(C3CCCC3)no2)CC1", "score": -0.9271635413169861, "best_so_far": 0.09763296693563461}
+{"call": 31892, "smiles": "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)no2)s1", "score": -0.7641607522964478, "best_so_far": 0.09763296693563461}
+{"call": 31893, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1300022602081299, "best_so_far": 0.09763296693563461}
+{"call": 31894, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0435967445373535, "best_so_far": 0.09763296693563461}
+{"call": 31895, "smiles": "Cc1ccccc1-n1ncc(C(=O)Nc2ccc(Cl)cc2)c1C", "score": -0.7282955646514893, "best_so_far": 0.09763296693563461}
+{"call": 31896, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9529769420623779, "best_so_far": 0.09763296693563461}
+{"call": 31897, "smiles": "Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(Cl)cc1F", "score": -0.7347365617752075, "best_so_far": 0.09763296693563461}
+{"call": 31898, "smiles": "Cc1cccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c1", "score": -0.9893625378608704, "best_so_far": 0.09763296693563461}
+{"call": 31899, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)n1", "score": -0.9807923436164856, "best_so_far": 0.09763296693563461}
+{"call": 31900, "smiles": "Cc1ncncc1C(=O)N[C@H]1CCCC[C@H]1c1cccc(F)c1", "score": -0.8656054735183716, "best_so_far": 0.09763296693563461}
+{"call": 31901, "smiles": "Cc1cccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)c1", "score": -1.0987396240234375, "best_so_far": 0.09763296693563461}
+{"call": 31902, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1378728151321411, "best_so_far": 0.09763296693563461}
+{"call": 31903, "smiles": "O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.1876113414764404, "best_so_far": 0.09763296693563461}
+{"call": 31904, "smiles": "Cc1occc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.8676338195800781, "best_so_far": 0.09763296693563461}
+{"call": 31905, "smiles": "[NH3+]CC1CCN(C(=O)[C@H]2CCO[C@H](c3ccc(F)cc3)C2)CC1", "score": -1.1617765426635742, "best_so_far": 0.09763296693563461}
+{"call": 31906, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc4ccccc4n3)CC2)cc1F", "score": -0.46832719445228577, "best_so_far": 0.09763296693563461}
+{"call": 31907, "smiles": "O=C(C1COc2ccccc2O1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6557857394218445, "best_so_far": 0.09763296693563461}
+{"call": 31908, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc3ccccc3n2)CC1", "score": -0.4453609585762024, "best_so_far": 0.09763296693563461}
+{"call": 31909, "smiles": "O=C(c1ccc2ccccc2n1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.3373124599456787, "best_so_far": 0.09763296693563461}
+{"call": 31910, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3914110064506531, "best_so_far": 0.09763296693563461}
+{"call": 31911, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.887266993522644, "best_so_far": 0.09763296693563461}
+{"call": 31912, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6495720148086548, "best_so_far": 0.09763296693563461}
+{"call": 31913, "smiles": "O=CN1CCN(c2ccccc2)CC1", "score": -1.803018569946289, "best_so_far": 0.09763296693563461}
+{"call": 31914, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nccn2c1", "score": -0.9848524332046509, "best_so_far": 0.09763296693563461}
+{"call": 31915, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccccc1Br", "score": -1.4783650636672974, "best_so_far": 0.09763296693563461}
+{"call": 31916, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.106011152267456, "best_so_far": 0.09763296693563461}
+{"call": 31917, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.1670883893966675, "best_so_far": 0.09763296693563461}
+{"call": 31918, "smiles": "Cc1nc(-c2ccccc2)ccc1NC(=O)c1cccc(N)c1", "score": -0.9597156047821045, "best_so_far": 0.09763296693563461}
+{"call": 31919, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8851363062858582, "best_so_far": 0.09763296693563461}
+{"call": 31920, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1cccc2sccc12", "score": -1.0546671152114868, "best_so_far": 0.09763296693563461}
+{"call": 31921, "smiles": "Cc1ccc(NC(=O)c2cccc(-c3ccccc3)c2)c(C)c1", "score": -1.1555438041687012, "best_so_far": 0.09763296693563461}
+{"call": 31922, "smiles": "O=C(N[C@@H]1CC12CCC2)c1nc(-c2ccc(F)cc2)no1", "score": -1.0595200061798096, "best_so_far": 0.09763296693563461}
+{"call": 31923, "smiles": "Cn1cc(NC(=O)c2nc(-c3ccc(Br)cc3)no2)cn1", "score": -0.9572087526321411, "best_so_far": 0.09763296693563461}
+{"call": 31924, "smiles": "Cc1ccc(NCc2nc(-c3ccc(Cl)cc3)no2)c(C)c1", "score": -0.8908377885818481, "best_so_far": 0.09763296693563461}
+{"call": 31925, "smiles": "Cc1ccc(-c2noc(C(=O)Nc3ccn(C)n3)n2)cc1", "score": -1.1987069845199585, "best_so_far": 0.09763296693563461}
+{"call": 31926, "smiles": "CC(C)Oc1ccc(C(=O)N2CCS(=O)(=O)C2)cc1", "score": -1.6221075057983398, "best_so_far": 0.09763296693563461}
+{"call": 31927, "smiles": "CC(C)c1ccc(NC(=O)N2CCS(=O)(=O)C2)cc1", "score": -1.5902515649795532, "best_so_far": 0.09763296693563461}
+{"call": 31928, "smiles": "O=C(c1ccc(-c2nc3ccccc3s2)cc1)N1CCS(=O)(=O)C1", "score": -0.8474223613739014, "best_so_far": 0.09763296693563461}
+{"call": 31929, "smiles": "O=C(c1ccc(-c2nc3ccccc3s2)cc1)N1CCS(=O)(=O)C1", "score": -0.8481343984603882, "best_so_far": 0.09763296693563461}
+{"call": 31930, "smiles": "Nc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1", "score": -1.3066136837005615, "best_so_far": 0.09763296693563461}
+{"call": 31931, "smiles": "O=C(C1CCSc2ccccc21)N1CCN(Cc2cccc(F)c2)CC1", "score": -0.7460806965827942, "best_so_far": 0.09763296693563461}
+{"call": 31932, "smiles": "CC(=O)N1CCN(C(=O)COc2cccc(C)c2)CC1", "score": -1.5367003679275513, "best_so_far": 0.09763296693563461}
+{"call": 31933, "smiles": "Cc1ccc(CC[NH+]=C(O)CN2CCN(c3cccc(F)c3)CC2)cc1", "score": -1.1213581562042236, "best_so_far": 0.09763296693563461}
+{"call": 31934, "smiles": "c1ccc(-c2nc(C3CC[NH+](Cc4ccccn4)CC3)no2)cc1", "score": -1.126341700553894, "best_so_far": 0.09763296693563461}
+{"call": 31935, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2424532175064087, "best_so_far": 0.09763296693563461}
+{"call": 31936, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2272944450378418, "best_so_far": 0.09763296693563461}
+{"call": 31937, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2280091047286987, "best_so_far": 0.09763296693563461}
+{"call": 31938, "smiles": "O=C(c1ccc2ccccc2n1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.40072518587112427, "best_so_far": 0.09763296693563461}
+{"call": 31939, "smiles": "O=C(c1ccc2ccccc2n1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42711058259010315, "best_so_far": 0.09763296693563461}
+{"call": 31940, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc4ccccc4n3)CC2)nc(C)n1", "score": -0.39734071493148804, "best_so_far": 0.09763296693563461}
+{"call": 31941, "smiles": "O=C(c1ccc2ccccc2n1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4071277379989624, "best_so_far": 0.09763296693563461}
+{"call": 31942, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6464873552322388, "best_so_far": 0.09763296693563461}
+{"call": 31943, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.37447330355644226, "best_so_far": 0.09763296693563461}
+{"call": 31944, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584707021713257, "best_so_far": 0.09763296693563461}
+{"call": 31945, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.5656731128692627, "best_so_far": 0.09763296693563461}
+{"call": 31946, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc4ccccc4n3)CC2)cc1F", "score": -0.46842244267463684, "best_so_far": 0.09763296693563461}
+{"call": 31947, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc3ccccc3n2)CC1", "score": -0.5393009781837463, "best_so_far": 0.09763296693563461}
+{"call": 31948, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc3ccccc3n2)CC1", "score": -0.5378971695899963, "best_so_far": 0.09763296693563461}
+{"call": 31949, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc3ccccc3n2)CC1", "score": -0.46836450695991516, "best_so_far": 0.09763296693563461}
+{"call": 31950, "smiles": "O=C(c1ccc2ccccc2n1)N1CCN(c2ccc(F)c(O)c2)CC1", "score": -0.5412227511405945, "best_so_far": 0.09763296693563461}
+{"call": 31951, "smiles": "Cc1ccc(C(=O)N2CCN(c3cnc4ccccc4n3)CC2)cc1C", "score": -0.4391252398490906, "best_so_far": 0.09763296693563461}
+{"call": 31952, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2cnc3ccccc3n2)CC1", "score": -0.22263476252555847, "best_so_far": 0.09763296693563461}
+{"call": 31953, "smiles": "O=C(c1ccc(Br)c(F)c1)N1CCN(c2cnc3ccccc3n2)CC1", "score": -0.22019419074058533, "best_so_far": 0.09763296693563461}
+{"call": 31954, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40009790658950806, "best_so_far": 0.09763296693563461}
+{"call": 31955, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46488723158836365, "best_so_far": 0.09763296693563461}
+{"call": 31956, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569748342037201, "best_so_far": 0.09763296693563461}
+{"call": 31957, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5232900381088257, "best_so_far": 0.09763296693563461}
+{"call": 31958, "smiles": "O=C([C@@H]1COc2ccccc2O1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6727656126022339, "best_so_far": 0.09763296693563461}
+{"call": 31959, "smiles": "O=C([C@H]1COc2ccccc2O1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6626592874526978, "best_so_far": 0.09763296693563461}
+{"call": 31960, "smiles": "O=C([C@H]1COc2ccccc2O1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6526998281478882, "best_so_far": 0.09763296693563461}
+{"call": 31961, "smiles": "O=C([C@H]1COc2ccccc2C1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5585418343544006, "best_so_far": 0.09763296693563461}
+{"call": 31962, "smiles": "Cc1cccc(CN2CCN(C(=O)C3CCOc4ccccc43)CC2)c1", "score": -1.028436303138733, "best_so_far": 0.09763296693563461}
+{"call": 31963, "smiles": "Nc1cccc(CN2CCN(C(=O)C3CCOc4ccccc43)CC2)c1", "score": -0.9885128140449524, "best_so_far": 0.09763296693563461}
+{"call": 31964, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -0.8061622381210327, "best_so_far": 0.09763296693563461}
+{"call": 31965, "smiles": "O=C(C1CCCc2ccccc21)N1CCN(Cc2cccc(F)c2)CC1", "score": -0.7503441572189331, "best_so_far": 0.09763296693563461}
+{"call": 31966, "smiles": "O=C(c1ccc(-c2nc3ccccc3[nH]2)cc1)N1CCS(=O)(=O)C1", "score": -0.9231902956962585, "best_so_far": 0.09763296693563461}
+{"call": 31967, "smiles": "O=C(c1ccc(-c2nc3ccccc3o2)cc1)N1CCS(=O)(=O)C1", "score": -1.021638035774231, "best_so_far": 0.09763296693563461}
+{"call": 31968, "smiles": "O=C(c1ccc(-c2nc3ccccc3[nH]2)cc1)N1CCS(=O)(=O)C1", "score": -0.922272264957428, "best_so_far": 0.09763296693563461}
+{"call": 31969, "smiles": "O=C(c1ccc(-c2nc3ccccc3[nH]2)cc1)N1CCS(=O)(=O)C1", "score": -0.9249338507652283, "best_so_far": 0.09763296693563461}
+{"call": 31970, "smiles": "O=C(Cc1ccc(F)cc1)N1CCC2(CCN2c2ccccc2)C1", "score": -1.1457414627075195, "best_so_far": 0.09763296693563461}
+{"call": 31971, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0799604654312134, "best_so_far": 0.09763296693563461}
+{"call": 31972, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7372596859931946, "best_so_far": 0.09763296693563461}
+{"call": 31973, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.1175684928894043, "best_so_far": 0.09763296693563461}
+{"call": 31974, "smiles": "O=C(Nc1ccccc1)C(=O)N1CCC[C@H]1c1ccccc1", "score": -1.489229679107666, "best_so_far": 0.09763296693563461}
+{"call": 31975, "smiles": "CN1CCN(c2ccccc2F)CC1", "score": -1.6754010915756226, "best_so_far": 0.09763296693563461}
+{"call": 31976, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.2341548204421997, "best_so_far": 0.09763296693563461}
+{"call": 31977, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975696563720703, "best_so_far": 0.09763296693563461}
+{"call": 31978, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.8120859265327454, "best_so_far": 0.09763296693563461}
+{"call": 31979, "smiles": "CC(C)(C)C(=O)N1CCC(C(=O)NCCCC(=O)[O-])CC1", "score": -1.2857228517532349, "best_so_far": 0.09763296693563461}
+{"call": 31980, "smiles": "O=C(Cc1ccccc1F)N[C@H]1CCCC[C@@H]1c1ccccc1", "score": -1.2119065523147583, "best_so_far": 0.09763296693563461}
+{"call": 31981, "smiles": "Cc1ccc(CNC2CCCCC2)c(-c2ccc(F)cc2)c1", "score": -1.241892695426941, "best_so_far": 0.09763296693563461}
+{"call": 31982, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1917173862457275, "best_so_far": 0.09763296693563461}
+{"call": 31983, "smiles": "O=C(C[NH+]1CCO[C@H](c2ccccc2)C1)Nc1ccc(F)cc1", "score": -1.4768741130828857, "best_so_far": 0.09763296693563461}
+{"call": 31984, "smiles": "C[NH+]1CCC(C(=O)NCc2ccc3c(c2)CCCC3)CC1", "score": -1.2056282758712769, "best_so_far": 0.09763296693563461}
+{"call": 31985, "smiles": "Cc1ccc(-c2ccc(OCc3ccc(S)cc3)cc2)cc1", "score": -1.3727302551269531, "best_so_far": 0.09763296693563461}
+{"call": 31986, "smiles": "Cc1ccccc1N1CCC[C@@H](C)C1", "score": -1.7654743194580078, "best_so_far": 0.09763296693563461}
+{"call": 31987, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9626507759094238, "best_so_far": 0.09763296693563461}
+{"call": 31988, "smiles": "O=C(N[C@H]1CCO[C@@H]1c1ccc(F)cc1)[C@@H]1CC12CCC2", "score": -1.2152315378189087, "best_so_far": 0.09763296693563461}
+{"call": 31989, "smiles": "O=C(NCCc1ccc(F)c(F)c1)c1cccc(Br)c1F", "score": -0.6832045316696167, "best_so_far": 0.09763296693563461}
+{"call": 31990, "smiles": "[NH3+][C@H]1CCCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1681543588638306, "best_so_far": 0.09763296693563461}
+{"call": 31991, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCCCC2)C1", "score": -1.1490730047225952, "best_so_far": 0.09763296693563461}
+{"call": 31992, "smiles": "Brc1ccccc1COc1ccc2nc(-c3ccccc3)oc2c1", "score": -0.9437742829322815, "best_so_far": 0.09763296693563461}
+{"call": 31993, "smiles": "Cc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9575956463813782, "best_so_far": 0.09763296693563461}
+{"call": 31994, "smiles": "NC(=O)c1ccc(NC(=O)c2ccc(Br)c(Cl)c2)cc1", "score": -0.8895744681358337, "best_so_far": 0.09763296693563461}
+{"call": 31995, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0750787258148193, "best_so_far": 0.09763296693563461}
+{"call": 31996, "smiles": "O=C(NCc1cc2ccccc2o1)N1CCc2ccccc2C1", "score": -1.1151882410049438, "best_so_far": 0.09763296693563461}
+{"call": 31997, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)N1CCCC[C@H](F)C1", "score": -1.215616226196289, "best_so_far": 0.09763296693563461}
+{"call": 31998, "smiles": "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "score": -1.1474368572235107, "best_so_far": 0.09763296693563461}
+{"call": 31999, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0465943813323975, "best_so_far": 0.09763296693563461}
+{"call": 32000, "smiles": "O=C(O)N1CCN(C(=O)COc2ccc(O)cc2)CC1", "score": -1.5508395433425903, "best_so_far": 0.09763296693563461}
+{"call": 32001, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2o1", "score": -1.0855857133865356, "best_so_far": 0.09763296693563461}
+{"call": 32002, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0652110576629639, "best_so_far": 0.09763296693563461}
+{"call": 32003, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9076387286186218, "best_so_far": 0.09763296693563461}
+{"call": 32004, "smiles": "C[C@H]1C[C@H](NC(=O)c2ccc(-c3ccc(I)cc3)cc2)CC[NH2+]1", "score": -0.9114930033683777, "best_so_far": 0.09763296693563461}
+{"call": 32005, "smiles": "NC(=O)c1ccc(C(=O)Nc2ccc(I)c(F)c2)cc1", "score": -1.0286836624145508, "best_so_far": 0.09763296693563461}
+{"call": 32006, "smiles": "CC(=O)N1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1", "score": -0.9904186129570007, "best_so_far": 0.09763296693563461}
+{"call": 32007, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(CCc2ccccc2)CC1", "score": -1.2660737037658691, "best_so_far": 0.09763296693563461}
+{"call": 32008, "smiles": "O=C(COc1ccccc1F)N1CCN(c2ccccc2)CC1", "score": -1.3103265762329102, "best_so_far": 0.09763296693563461}
+{"call": 32009, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.2614355087280273, "best_so_far": 0.09763296693563461}
+{"call": 32010, "smiles": "O=C(C1CCOc2ccccc21)N1CCC(Cc2ccc(O)cc2)CC1", "score": -0.9263930320739746, "best_so_far": 0.09763296693563461}
+{"call": 32011, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "score": -0.9935246109962463, "best_so_far": 0.09763296693563461}
+{"call": 32012, "smiles": "Cc1cccc(C[NH+]2CCN(C(=O)[C@H]3CCCc4ccccc43)CC2)c1", "score": -0.946174144744873, "best_so_far": 0.09763296693563461}
+{"call": 32013, "smiles": "c1cc(N2CCSCC2)ccc1C[NH+]1CCC(c2nn[n-]n2)CC1", "score": -0.8656420707702637, "best_so_far": 0.09763296693563461}
+{"call": 32014, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.142709732055664, "best_so_far": 0.09763296693563461}
+{"call": 32015, "smiles": "Cc1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1", "score": -1.6188809871673584, "best_so_far": 0.09763296693563461}
+{"call": 32016, "smiles": "O=C(N[C@H]1CC[C@@H](F)C1)[C@H]1CCN(c2cccc(Cl)c2)C1", "score": -0.9611127972602844, "best_so_far": 0.09763296693563461}
+{"call": 32017, "smiles": "[NH3+]CCCC(=O)N[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1", "score": -1.177317500114441, "best_so_far": 0.09763296693563461}
+{"call": 32018, "smiles": "CC1(C)CN(C(=O)NC(=O)c2ccc(Br)cc2)CCO1", "score": -1.4495004415512085, "best_so_far": 0.09763296693563461}
+{"call": 32019, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2792863845825195, "best_so_far": 0.09763296693563461}
+{"call": 32020, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354514360427856, "best_so_far": 0.09763296693563461}
+{"call": 32021, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9568984508514404, "best_so_far": 0.09763296693563461}
+{"call": 32022, "smiles": "Nc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.162054419517517, "best_so_far": 0.09763296693563461}
+{"call": 32023, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1665550470352173, "best_so_far": 0.09763296693563461}
+{"call": 32024, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Br)cc3)nn2)cc1", "score": -1.0055490732192993, "best_so_far": 0.09763296693563461}
+{"call": 32025, "smiles": "Fc1cccc(CNC2CCN(c3ccc(Cl)cn3)CC2)c1", "score": -0.9622538089752197, "best_so_far": 0.09763296693563461}
+{"call": 32026, "smiles": "Cc1cccc(NC(=O)C(=O)NC2CCC(C)CC2)c1", "score": -1.4744983911514282, "best_so_far": 0.09763296693563461}
+{"call": 32027, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0071582794189453, "best_so_far": 0.09763296693563461}
+{"call": 32028, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(N)cc2)C1", "score": -1.3430172204971313, "best_so_far": 0.09763296693563461}
+{"call": 32029, "smiles": "CC(C)C[NH+]1CC(NC(=O)[C@H]2CCC3(CCCCC3)O2)C1", "score": -1.5449073314666748, "best_so_far": 0.09763296693563461}
+{"call": 32030, "smiles": "C[NH+]1CCC(C(=O)NC2CC(c3cccc(Br)c3)C2)CC1", "score": -1.0157248973846436, "best_so_far": 0.09763296693563461}
+{"call": 32031, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(O)cc2)C1)c1cccc(Br)c1", "score": -1.2533392906188965, "best_so_far": 0.09763296693563461}
+{"call": 32032, "smiles": "O=C(Nc1ccc(O)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.2720837593078613, "best_so_far": 0.09763296693563461}
+{"call": 32033, "smiles": "Cc1cccc(C(=O)NC2CCN(c3ccccc3F)CC2)c1", "score": -1.1393500566482544, "best_so_far": 0.09763296693563461}
+{"call": 32034, "smiles": "c1cc(N2CCOCC2)ccc1C[NH+]1CCC(c2nn[n-]n2)CC1", "score": -1.1466904878616333, "best_so_far": 0.09763296693563461}
+{"call": 32035, "smiles": "CC(C)CN=C(O)[C@H]1CCC[NH+](Cc2ccc(N3CCOCC3)cc2)C1", "score": -1.117861032485962, "best_so_far": 0.09763296693563461}
+{"call": 32036, "smiles": "c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCC(N2CCOCC2)CC1", "score": -0.9987958669662476, "best_so_far": 0.09763296693563461}
+{"call": 32037, "smiles": "c1cc(N2CCOCC2)ccc1C[NH+]1CCC(c2nn[n-]n2)CC1", "score": -1.0751659870147705, "best_so_far": 0.09763296693563461}
+{"call": 32038, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9748332500457764, "best_so_far": 0.09763296693563461}
+{"call": 32039, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Br)c1", "score": -0.9488925337791443, "best_so_far": 0.09763296693563461}
+{"call": 32040, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.009490728378296, "best_so_far": 0.09763296693563461}
+{"call": 32041, "smiles": "O=C(Nc1ccc(Cl)cc1O)N1CCN(c2ccccc2)CC1", "score": -1.030555009841919, "best_so_far": 0.09763296693563461}
+{"call": 32042, "smiles": "CC(=O)c1ccc(C(=O)Nc2ccc(C)c(F)c2)cc1", "score": -1.1574244499206543, "best_so_far": 0.09763296693563461}
+{"call": 32043, "smiles": "CC(=O)c1ccc(NC(=O)c2ccc(F)c(N)c2)cc1", "score": -1.1145503520965576, "best_so_far": 0.09763296693563461}
+{"call": 32044, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1O", "score": -1.2097574472427368, "best_so_far": 0.09763296693563461}
+{"call": 32045, "smiles": "O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(F)cc1", "score": -1.0742642879486084, "best_so_far": 0.09763296693563461}
+{"call": 32046, "smiles": "O=C([C@H]1CCCc2ccccc21)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.7386305332183838, "best_so_far": 0.09763296693563461}
+{"call": 32047, "smiles": "O=C(c1ncccc1F)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.9022389054298401, "best_so_far": 0.09763296693563461}
+{"call": 32048, "smiles": "O=C(c1ncccc1Br)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.9020031690597534, "best_so_far": 0.09763296693563461}
+{"call": 32049, "smiles": "Nc1cccnc1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -0.8511132597923279, "best_so_far": 0.09763296693563461}
+{"call": 32050, "smiles": "O=C(c1cccnc1Cl)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.8532386422157288, "best_so_far": 0.09763296693563461}
+{"call": 32051, "smiles": "O=C1Cc2cc(C[NH+]3CCN(c4cccc(F)c4)CC3)ccc2N1", "score": -0.9908811450004578, "best_so_far": 0.09763296693563461}
+{"call": 32052, "smiles": "O=C(c1ccc(I)cc1)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -0.886964738368988, "best_so_far": 0.09763296693563461}
+{"call": 32053, "smiles": "O=C(C1CCCCCC1)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -1.1449695825576782, "best_so_far": 0.09763296693563461}
+{"call": 32054, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -0.9886771440505981, "best_so_far": 0.09763296693563461}
+{"call": 32055, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9764843583106995, "best_so_far": 0.09763296693563461}
+{"call": 32056, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885628581047058, "best_so_far": 0.09763296693563461}
+{"call": 32057, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1305465698242188, "best_so_far": 0.09763296693563461}
+{"call": 32058, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(O)c1", "score": -1.2215335369110107, "best_so_far": 0.09763296693563461}
+{"call": 32059, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCN(c3cccc(F)c3)C2)C1", "score": -1.2168611288070679, "best_so_far": 0.09763296693563461}
+{"call": 32060, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -1.0536563396453857, "best_so_far": 0.09763296693563461}
+{"call": 32061, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1ccc(F)cc1", "score": -1.147455096244812, "best_so_far": 0.09763296693563461}
+{"call": 32062, "smiles": "CN1CCN(C(=O)CCCNCc2cccc(F)c2)CC1", "score": -1.4847536087036133, "best_so_far": 0.09763296693563461}
+{"call": 32063, "smiles": "CCS(=O)(=O)N1CCC(NCc2ccc(Br)cc2)CC1", "score": -1.4238002300262451, "best_so_far": 0.09763296693563461}
+{"call": 32064, "smiles": "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.007389783859253, "best_so_far": 0.09763296693563461}
+{"call": 32065, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1473274230957031, "best_so_far": 0.09763296693563461}
+{"call": 32066, "smiles": "CC(C)C(C(=O)O)C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.1022754907608032, "best_so_far": 0.09763296693563461}
+{"call": 32067, "smiles": "C[C@H](C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1)S(C)(=O)=O", "score": -1.0989450216293335, "best_so_far": 0.09763296693563461}
+{"call": 32068, "smiles": "O=C(C1OCCc2ccccc21)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.8626195788383484, "best_so_far": 0.09763296693563461}
+{"call": 32069, "smiles": "O=C([C@@H]1OCCc2ccccc21)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.8609815835952759, "best_so_far": 0.09763296693563461}
+{"call": 32070, "smiles": "O=C([C@H]1CCCC[C@H]1O)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -0.9994975328445435, "best_so_far": 0.09763296693563461}
+{"call": 32071, "smiles": "Cc1ccccc1C(=O)N1CCC(Cc2ccc(O)cc2)CC1", "score": -1.1622207164764404, "best_so_far": 0.09763296693563461}
+{"call": 32072, "smiles": "O=C(c1ccccc1F)N1CCC(Cc2ccc(O)cc2)CC1", "score": -1.1019129753112793, "best_so_far": 0.09763296693563461}
+{"call": 32073, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.9877466559410095, "best_so_far": 0.09763296693563461}
+{"call": 32074, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.1527067422866821, "best_so_far": 0.09763296693563461}
+{"call": 32075, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.9737021923065186, "best_so_far": 0.09763296693563461}
+{"call": 32076, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.1456700563430786, "best_so_far": 0.09763296693563461}
+{"call": 32077, "smiles": "O=C(c1cccnc1O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.114802360534668, "best_so_far": 0.09763296693563461}
+{"call": 32078, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.0961763858795166, "best_so_far": 0.09763296693563461}
+{"call": 32079, "smiles": "Cc1cccc(C[NH+]2CCN(C(=O)c3cnccc3C)CC2)c1", "score": -1.0882261991500854, "best_so_far": 0.09763296693563461}
+{"call": 32080, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -0.95186448097229, "best_so_far": 0.09763296693563461}
+{"call": 32081, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.2241227626800537, "best_so_far": 0.09763296693563461}
+{"call": 32082, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -0.965196430683136, "best_so_far": 0.09763296693563461}
+{"call": 32083, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9640371799468994, "best_so_far": 0.09763296693563461}
+{"call": 32084, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cc1", "score": -1.1000999212265015, "best_so_far": 0.09763296693563461}
+{"call": 32085, "smiles": "Cc1cccnc1N1CCC(C(=O)Nc2ccc(O)cc2)CC1", "score": -1.0556368827819824, "best_so_far": 0.09763296693563461}
+{"call": 32086, "smiles": "Cc1cnccc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.9856930375099182, "best_so_far": 0.09763296693563461}
+{"call": 32087, "smiles": "Cc1ccc(CC2CCN(C(=O)c3cnccc3C)CC2)cc1", "score": -1.0513206720352173, "best_so_far": 0.09763296693563461}
+{"call": 32088, "smiles": "Nc1ccccc1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -0.9542625546455383, "best_so_far": 0.09763296693563461}
+{"call": 32089, "smiles": "O=C(c1ncccc1F)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -0.7953241467475891, "best_so_far": 0.09763296693563461}
+{"call": 32090, "smiles": "Nc1ccccc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.0197720527648926, "best_so_far": 0.09763296693563461}
+{"call": 32091, "smiles": "[NH3+][C@@H]1CCCC[C@H]1C(=O)N1CCC(Cc2ccc(Br)cc2)CC1", "score": -0.8870136141777039, "best_so_far": 0.09763296693563461}
+{"call": 32092, "smiles": "O=C(c1ccccc1F)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -0.930774986743927, "best_so_far": 0.09763296693563461}
+{"call": 32093, "smiles": "[NH3+][C@H]1CCCC[C@@H]1C(=O)N1CCC(Cc2ccc(Br)cc2)CC1", "score": -0.8851028680801392, "best_so_far": 0.09763296693563461}
+{"call": 32094, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9596860408782959, "best_so_far": 0.09763296693563461}
+{"call": 32095, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCN(c2ccccc2)CC1", "score": -1.0948665142059326, "best_so_far": 0.09763296693563461}
+{"call": 32096, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0486868619918823, "best_so_far": 0.09763296693563461}
+{"call": 32097, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.029907464981079, "best_so_far": 0.09763296693563461}
+{"call": 32098, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1", "score": -1.1130471229553223, "best_so_far": 0.09763296693563461}
+{"call": 32099, "smiles": "[NH3+]C[C@H]1CCCN(C(=O)N2CCC(c3ccc(O)cc3)CC2)C1", "score": -1.0883206129074097, "best_so_far": 0.09763296693563461}
+{"call": 32100, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c1", "score": -0.9839290380477905, "best_so_far": 0.09763296693563461}
+{"call": 32101, "smiles": "[NH3+][C@H](CCc1ccc(Br)cc1)C(=O)NCc1ccccc1", "score": -1.4514421224594116, "best_so_far": 0.09763296693563461}
+{"call": 32102, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2383453845977783, "best_so_far": 0.09763296693563461}
+{"call": 32103, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cn1", "score": -1.329474925994873, "best_so_far": 0.09763296693563461}
+{"call": 32104, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(O)cc2)cc1", "score": -1.6074391603469849, "best_so_far": 0.09763296693563461}
+{"call": 32105, "smiles": "C[NH+]1C[C@H](c2cccc(F)c2)[C@H](NC(=O)c2ccsc2)C1", "score": -1.2149797677993774, "best_so_far": 0.09763296693563461}
+{"call": 32106, "smiles": "O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)cc1I", "score": -0.8104474544525146, "best_so_far": 0.09763296693563461}
+{"call": 32107, "smiles": "CC(C)[C@H]1C[C@H]1S(=O)(=O)NCc1ccc(N)cc1", "score": -1.5850211381912231, "best_so_far": 0.09763296693563461}
+{"call": 32108, "smiles": "Cc1nc2c(o1)CCN(C(=O)NCc1ccc(O)cc1)C2", "score": -1.1261868476867676, "best_so_far": 0.09763296693563461}
+{"call": 32109, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1877232789993286, "best_so_far": 0.09763296693563461}
+{"call": 32110, "smiles": "Cc1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)cc1", "score": -1.1529206037521362, "best_so_far": 0.09763296693563461}
+{"call": 32111, "smiles": "Cc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.8985912799835205, "best_so_far": 0.09763296693563461}
+{"call": 32112, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccccc3)CC2)c1", "score": -1.1018297672271729, "best_so_far": 0.09763296693563461}
+{"call": 32113, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(I)cc3)CC2)cc1", "score": -0.9728808403015137, "best_so_far": 0.09763296693563461}
+{"call": 32114, "smiles": "O=C(c1coc2ccccc12)N1CC[NH+](C[C@H]2CCCO2)CC1", "score": -1.2328182458877563, "best_so_far": 0.09763296693563461}
+{"call": 32115, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.2869786024093628, "best_so_far": 0.09763296693563461}
+{"call": 32116, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.2332535982131958, "best_so_far": 0.09763296693563461}
+{"call": 32117, "smiles": "O=C(N[C@@H]1CCC[NH2+]C1)[C@H]1CCCN(c2ccc(F)cc2F)C1", "score": -0.7850050330162048, "best_so_far": 0.09763296693563461}
+{"call": 32118, "smiles": "Cc1[nH]ncc1C(=O)N[C@@H]1CC[C@@H](c2ccc(F)cc2)C1", "score": -0.9492256045341492, "best_so_far": 0.09763296693563461}
+{"call": 32119, "smiles": "O=C(Nc1ccc(O)cc1F)c1ccc(N2CCOCC2)nc1", "score": -1.0409984588623047, "best_so_far": 0.09763296693563461}
+{"call": 32120, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -0.9430688619613647, "best_so_far": 0.09763296693563461}
+{"call": 32121, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2472519874572754, "best_so_far": 0.09763296693563461}
+{"call": 32122, "smiles": "O=C(NCc1ccc(F)cc1)c1coc2ccc(Cl)cc12", "score": -0.9992998838424683, "best_so_far": 0.09763296693563461}
+{"call": 32123, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.3112791776657104, "best_so_far": 0.09763296693563461}
+{"call": 32124, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9762360453605652, "best_so_far": 0.09763296693563461}
+{"call": 32125, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCCCCC3)cc2)cc1", "score": -1.3072220087051392, "best_so_far": 0.09763296693563461}
+{"call": 32126, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.9053797721862793, "best_so_far": 0.09763296693563461}
+{"call": 32127, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1ccccc1Cl", "score": -0.9772902131080627, "best_so_far": 0.09763296693563461}
+{"call": 32128, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C[C@H]2C)cn1", "score": -1.0042548179626465, "best_so_far": 0.09763296693563461}
+{"call": 32129, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nn1", "score": -0.7999001145362854, "best_so_far": 0.09763296693563461}
+{"call": 32130, "smiles": "CC(C)CCCC(=O)N[C@H]1CCN(C(=O)c2ccccc2)C1", "score": -1.5012791156768799, "best_so_far": 0.09763296693563461}
+{"call": 32131, "smiles": "Cc1ccc(NC(=O)C[NH+]2CCN(C3CCCCC3)CC2)cc1", "score": -1.400118350982666, "best_so_far": 0.09763296693563461}
+{"call": 32132, "smiles": "CC[C@H](NC(=O)N1C[C@@H](C)O[C@H](C)C1)c1ccc(Br)cc1", "score": -1.0945496559143066, "best_so_far": 0.09763296693563461}
+{"call": 32133, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.2065341472625732, "best_so_far": 0.09763296693563461}
+{"call": 32134, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9632576704025269, "best_so_far": 0.09763296693563461}
+{"call": 32135, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1340974569320679, "best_so_far": 0.09763296693563461}
+{"call": 32136, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.430455207824707, "best_so_far": 0.09763296693563461}
+{"call": 32137, "smiles": "CC1(C)CCC[C@H]([NH+]2CC(NC(=O)[C@H]3CCCCO3)C2)C1", "score": -1.4280979633331299, "best_so_far": 0.09763296693563461}
+{"call": 32138, "smiles": "C[C@@](O)(CNC(=O)c1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.268761157989502, "best_so_far": 0.09763296693563461}
+{"call": 32139, "smiles": "C[C@@H]1CN(C(=O)NCCCc2ccc(O)cc2)C[C@H](C)O1", "score": -1.531625509262085, "best_so_far": 0.09763296693563461}
+{"call": 32140, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1038837432861328, "best_so_far": 0.09763296693563461}
+{"call": 32141, "smiles": "O=C(NCC(O)Cc1cccc(F)c1)c1ccc(F)cc1", "score": -1.375369906425476, "best_so_far": 0.09763296693563461}
+{"call": 32142, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.2110015153884888, "best_so_far": 0.09763296693563461}
+{"call": 32143, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(O)cc2)C1", "score": -1.499969720840454, "best_so_far": 0.09763296693563461}
+{"call": 32144, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@@H](C)O1", "score": -1.5053480863571167, "best_so_far": 0.09763296693563461}
+{"call": 32145, "smiles": "O=C(NCc1ccc(O)cc1)N1CCOC2(CCCC2)C1", "score": -1.5823938846588135, "best_so_far": 0.09763296693563461}
+{"call": 32146, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1Br", "score": -0.9434618949890137, "best_so_far": 0.09763296693563461}
+{"call": 32147, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(O)cc1Cl", "score": -1.0805424451828003, "best_so_far": 0.09763296693563461}
+{"call": 32148, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)c2ccc(Br)cc2)c(C)c1", "score": -1.1632819175720215, "best_so_far": 0.09763296693563461}
+{"call": 32149, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3O)CC2)cc1", "score": -1.1013132333755493, "best_so_far": 0.09763296693563461}
+{"call": 32150, "smiles": "O=C(c1ccc(Br)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -0.9279240965843201, "best_so_far": 0.09763296693563461}
+{"call": 32151, "smiles": "c1ccc(CSc2nc3ccccc3nc2-c2ccccc2)cc1", "score": -0.9095131158828735, "best_so_far": 0.09763296693563461}
+{"call": 32152, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(F)ccc1O", "score": -1.1284329891204834, "best_so_far": 0.09763296693563461}
+{"call": 32153, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.305071234703064, "best_so_far": 0.09763296693563461}
+{"call": 32154, "smiles": "Cc1nsc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)n1", "score": -0.7709841728210449, "best_so_far": 0.09763296693563461}
+{"call": 32155, "smiles": "Cn1ccc(NC(=O)N2CC[C@H](c3ccc(Cl)cc3)C2)n1", "score": -1.011521339416504, "best_so_far": 0.09763296693563461}
+{"call": 32156, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.182261347770691, "best_so_far": 0.09763296693563461}
+{"call": 32157, "smiles": "Cc1ccoc1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.0923335552215576, "best_so_far": 0.09763296693563461}
+{"call": 32158, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4079269170761108, "best_so_far": 0.09763296693563461}
+{"call": 32159, "smiles": "CCc1ccc(C(=O)N2CCCC[C@H]2c2ccc(Cl)cc2)cn1", "score": -0.9146498441696167, "best_so_far": 0.09763296693563461}
+{"call": 32160, "smiles": "CSc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -0.9427773952484131, "best_so_far": 0.09763296693563461}
+{"call": 32161, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8844186067581177, "best_so_far": 0.09763296693563461}
+{"call": 32162, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)C1", "score": -1.1133016347885132, "best_so_far": 0.09763296693563461}
+{"call": 32163, "smiles": "Cc1nocc1C(=O)N[C@H]1CCN(c2ccc(F)cc2)C1", "score": -1.1635931730270386, "best_so_far": 0.09763296693563461}
+{"call": 32164, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -1.071118712425232, "best_so_far": 0.09763296693563461}
+{"call": 32165, "smiles": "Cc1nonc1C(=O)N[C@@H]1CC[C@@H](c2ccc(F)cc2)C1", "score": -0.9646883010864258, "best_so_far": 0.09763296693563461}
+{"call": 32166, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.1142789125442505, "best_so_far": 0.09763296693563461}
+{"call": 32167, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(CN)cc3)CC2)cc1", "score": -1.07916259765625, "best_so_far": 0.09763296693563461}
+{"call": 32168, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9779388308525085, "best_so_far": 0.09763296693563461}
+{"call": 32169, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.17965567111969, "best_so_far": 0.09763296693563461}
+{"call": 32170, "smiles": "C[C@H]1OC(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1", "score": -1.5487388372421265, "best_so_far": 0.09763296693563461}
+{"call": 32171, "smiles": "O=C(O)c1ccccc1COCc1ccccc1", "score": -1.7241333723068237, "best_so_far": 0.09763296693563461}
+{"call": 32172, "smiles": "c1ccc(C[NH+]2CCN3CC[NH+](Cc4ccccc4)CC3C2)cc1", "score": -1.4056334495544434, "best_so_far": 0.09763296693563461}
+{"call": 32173, "smiles": "c1ccc(CN2CC[C@H]3C[NH+](Cc4ccccc4)CC[C@@H]3C2)cc1", "score": -1.359443187713623, "best_so_far": 0.09763296693563461}
+{"call": 32174, "smiles": "COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)cc1", "score": -1.050977110862732, "best_so_far": 0.09763296693563461}
+{"call": 32175, "smiles": "COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(C)cc2)cn1", "score": -1.0334773063659668, "best_so_far": 0.09763296693563461}
+{"call": 32176, "smiles": "CN(C)c1ccc(C(=O)N2CCCC[C@H]2c2ccccc2)cn1", "score": -1.0997607707977295, "best_so_far": 0.09763296693563461}
+{"call": 32177, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)N1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.7763116359710693, "best_so_far": 0.09763296693563461}
+{"call": 32178, "smiles": "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.2514101266860962, "best_so_far": 0.09763296693563461}
+{"call": 32179, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2343261241912842, "best_so_far": 0.09763296693563461}
+{"call": 32180, "smiles": "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.2517852783203125, "best_so_far": 0.09763296693563461}
+{"call": 32181, "smiles": "c1ccc(N2CCN(Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0708131790161133, "best_so_far": 0.09763296693563461}
+{"call": 32182, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2041484117507935, "best_so_far": 0.09763296693563461}
+{"call": 32183, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -0.9891738295555115, "best_so_far": 0.09763296693563461}
+{"call": 32184, "smiles": "CN(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1289167404174805, "best_so_far": 0.09763296693563461}
+{"call": 32185, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(O)c1", "score": -1.2177590131759644, "best_so_far": 0.09763296693563461}
+{"call": 32186, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCCO[C@H]1c1ccccc1", "score": -1.098044514656067, "best_so_far": 0.09763296693563461}
+{"call": 32187, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1F", "score": -1.0675382614135742, "best_so_far": 0.09763296693563461}
+{"call": 32188, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1Br", "score": -0.8265140056610107, "best_so_far": 0.09763296693563461}
+{"call": 32189, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(O)c1", "score": -1.2431977987289429, "best_so_far": 0.09763296693563461}
+{"call": 32190, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8914138078689575, "best_so_far": 0.09763296693563461}
+{"call": 32191, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1039210557937622, "best_so_far": 0.09763296693563461}
+{"call": 32192, "smiles": "Nc1cc(F)ccc1C(=O)N[C@H]1CCCO[C@H]1c1ccccc1", "score": -1.0607444047927856, "best_so_far": 0.09763296693563461}
+{"call": 32193, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0324865579605103, "best_so_far": 0.09763296693563461}
+{"call": 32194, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.980107307434082, "best_so_far": 0.09763296693563461}
+{"call": 32195, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.1321476697921753, "best_so_far": 0.09763296693563461}
+{"call": 32196, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0257622003555298, "best_so_far": 0.09763296693563461}
+{"call": 32197, "smiles": "Cc1ncccc1NC(=O)N1CCCC[C@@H]1c1ccc(O)cc1", "score": -1.101004958152771, "best_so_far": 0.09763296693563461}
+{"call": 32198, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCOC[C@@H]1c1ccccc1", "score": -1.0736298561096191, "best_so_far": 0.09763296693563461}
+{"call": 32199, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCO[C@H]2c2ccccc2)c(F)c1", "score": -1.1099517345428467, "best_so_far": 0.09763296693563461}
+{"call": 32200, "smiles": "Nc1cc(F)ccc1C(=O)N[C@@H]1CCCO[C@H]1c1ccccc1", "score": -1.0639840364456177, "best_so_far": 0.09763296693563461}
+{"call": 32201, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCOC[C@H]1c1ccccc1", "score": -1.1088227033615112, "best_so_far": 0.09763296693563461}
+{"call": 32202, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1124227046966553, "best_so_far": 0.09763296693563461}
+{"call": 32203, "smiles": "O=C(N[C@@H]1C[NH2+]CC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8746895790100098, "best_so_far": 0.09763296693563461}
+{"call": 32204, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1379657983779907, "best_so_far": 0.09763296693563461}
+{"call": 32205, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCO[C@@H]2c2ccccc2)c(Cl)c1", "score": -1.0461677312850952, "best_so_far": 0.09763296693563461}
+{"call": 32206, "smiles": "Cc1occc1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.233716607093811, "best_so_far": 0.09763296693563461}
+{"call": 32207, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -1.1699841022491455, "best_so_far": 0.09763296693563461}
+{"call": 32208, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -1.0652204751968384, "best_so_far": 0.09763296693563461}
+{"call": 32209, "smiles": "Cn1nccc1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.951780378818512, "best_so_far": 0.09763296693563461}
+{"call": 32210, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8636490106582642, "best_so_far": 0.09763296693563461}
+{"call": 32211, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0088194608688354, "best_so_far": 0.09763296693563461}
+{"call": 32212, "smiles": "O=C(c1ccncc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9376081228256226, "best_so_far": 0.09763296693563461}
+{"call": 32213, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3451290130615234, "best_so_far": 0.09763296693563461}
+{"call": 32214, "smiles": "Nc1cccnc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0391353368759155, "best_so_far": 0.09763296693563461}
+{"call": 32215, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0103096961975098, "best_so_far": 0.09763296693563461}
+{"call": 32216, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.028347373008728, "best_so_far": 0.09763296693563461}
+{"call": 32217, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9371477365493774, "best_so_far": 0.09763296693563461}
+{"call": 32218, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.885480523109436, "best_so_far": 0.09763296693563461}
+{"call": 32219, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9601501226425171, "best_so_far": 0.09763296693563461}
+{"call": 32220, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.032448172569275, "best_so_far": 0.09763296693563461}
+{"call": 32221, "smiles": "[NH3+]c1ccc(F)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -1.038057565689087, "best_so_far": 0.09763296693563461}
+{"call": 32222, "smiles": "COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(C)cc2)cn1", "score": -1.0331140756607056, "best_so_far": 0.09763296693563461}
+{"call": 32223, "smiles": "COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(C)cc2)cc1", "score": -1.113066554069519, "best_so_far": 0.09763296693563461}
+{"call": 32224, "smiles": "COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.0649545192718506, "best_so_far": 0.09763296693563461}
+{"call": 32225, "smiles": "COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(Br)cc2)cn1", "score": -0.8711128830909729, "best_so_far": 0.09763296693563461}
+{"call": 32226, "smiles": "C[C@@H](CC(=O)NCc1cccc(F)c1)c1ccc(Br)cc1", "score": -1.1842901706695557, "best_so_far": 0.09763296693563461}
+{"call": 32227, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(I)cc3)CC2)cc1", "score": -1.0677573680877686, "best_so_far": 0.09763296693563461}
+{"call": 32228, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2cccc(Br)c2)C1", "score": -0.9349380731582642, "best_so_far": 0.09763296693563461}
+{"call": 32229, "smiles": "c1ccc(CN2CCC(c3nc(-c4ccccc4)no3)CC2)cc1", "score": -1.2563530206680298, "best_so_far": 0.09763296693563461}
+{"call": 32230, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -1.0880589485168457, "best_so_far": 0.09763296693563461}
+{"call": 32231, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9971462488174438, "best_so_far": 0.09763296693563461}
+{"call": 32232, "smiles": "Cc1ccc(CNC(=O)c2ccn3nc(C)nc3c2)cc1", "score": -0.9918372631072998, "best_so_far": 0.09763296693563461}
+{"call": 32233, "smiles": "Cc1ccc(CNc2ccc(N3CCCCC3)nc2)cc1F", "score": -1.0708972215652466, "best_so_far": 0.09763296693563461}
+{"call": 32234, "smiles": "Cc1ccc(C(=O)NC2CCN(C(=O)CCCO)CC2)cc1", "score": -1.3945581912994385, "best_so_far": 0.09763296693563461}
+{"call": 32235, "smiles": "COc1ccc(CC(=O)Nc2cc(C)c(Br)cc2C)cc1", "score": -1.1027257442474365, "best_so_far": 0.09763296693563461}
+{"call": 32236, "smiles": "O=C(CCc1ccc(Br)cc1)NCCc1ccc(Br)cc1", "score": -1.3026151657104492, "best_so_far": 0.09763296693563461}
+{"call": 32237, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.3180857300758362, "best_so_far": 0.09763296693563461}
+{"call": 32238, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2Cl)C1)c1ccc(O)cc1", "score": -1.100034475326538, "best_so_far": 0.09763296693563461}
+{"call": 32239, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)c1ccc(-c2cccc(F)c2)nc1", "score": -0.9996434450149536, "best_so_far": 0.09763296693563461}
+{"call": 32240, "smiles": "CC(C)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.0231462717056274, "best_so_far": 0.09763296693563461}
+{"call": 32241, "smiles": "Cc1ccccc1CC(=O)Nc1ccc(C2CCOCC2)cc1", "score": -1.4042372703552246, "best_so_far": 0.09763296693563461}
+{"call": 32242, "smiles": "N=C(O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.4483189582824707, "best_so_far": 0.09763296693563461}
+{"call": 32243, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -1.0049115419387817, "best_so_far": 0.09763296693563461}
+{"call": 32244, "smiles": "Cc1nc(NCc2ccc(F)cc2)cc(-c2ccccc2)n1", "score": -0.9890357255935669, "best_so_far": 0.09763296693563461}
+{"call": 32245, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.288733959197998, "best_so_far": 0.09763296693563461}
+{"call": 32246, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.0410852432250977, "best_so_far": 0.09763296693563461}
+{"call": 32247, "smiles": "O=C(c1ccccc1)N1CCOC2(CCN(c3ccc(F)cc3)CC2)C1", "score": -1.2779333591461182, "best_so_far": 0.09763296693563461}
+{"call": 32248, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.8320730328559875, "best_so_far": 0.09763296693563461}
+{"call": 32249, "smiles": "Cn1cc(C(=O)N2CCC[C@@H]2Cc2ccc(Br)cc2)cn1", "score": -0.9988634586334229, "best_so_far": 0.09763296693563461}
+{"call": 32250, "smiles": "O=C(O)c1ccc2nc(O)[nH]c2c1", "score": -1.7138495445251465, "best_so_far": 0.09763296693563461}
+{"call": 32251, "smiles": "Cc1ccc(CC(=O)NCc2cc3ccccc3[nH]2)cc1", "score": -1.429926872253418, "best_so_far": 0.09763296693563461}
+{"call": 32252, "smiles": "Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1C", "score": -0.9187352061271667, "best_so_far": 0.09763296693563461}
+{"call": 32253, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@@H]2C2CCOCC2)c(F)c1", "score": -0.999752402305603, "best_so_far": 0.09763296693563461}
+{"call": 32254, "smiles": "Nc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9195393919944763, "best_so_far": 0.09763296693563461}
+{"call": 32255, "smiles": "CC(C)(CCl)C(=O)Nc1ccc(OC2CCOCC2)cc1", "score": -1.5057834386825562, "best_so_far": 0.09763296693563461}
+{"call": 32256, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@H](C)O1", "score": -1.5063204765319824, "best_so_far": 0.09763296693563461}
+{"call": 32257, "smiles": "O=C(NC[C@@H]1CCCCO1)N[C@@H]1CCC[C@H](O)C1", "score": -1.6773836612701416, "best_so_far": 0.09763296693563461}
+{"call": 32258, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.1991031169891357, "best_so_far": 0.09763296693563461}
+{"call": 32259, "smiles": "Cc1cccnc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9005963802337646, "best_so_far": 0.09763296693563461}
+{"call": 32260, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0374274253845215, "best_so_far": 0.09763296693563461}
+{"call": 32261, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2)cc1", "score": -1.055603265762329, "best_so_far": 0.09763296693563461}
+{"call": 32262, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.8745334148406982, "best_so_far": 0.09763296693563461}
+{"call": 32263, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n[nH]1", "score": -0.7424814701080322, "best_so_far": 0.09763296693563461}
+{"call": 32264, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "score": -1.043567419052124, "best_so_far": 0.09763296693563461}
+{"call": 32265, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.1460676193237305, "best_so_far": 0.09763296693563461}
+{"call": 32266, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.0414278507232666, "best_so_far": 0.09763296693563461}
+{"call": 32267, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)on1", "score": -1.2107627391815186, "best_so_far": 0.09763296693563461}
+{"call": 32268, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(F)cc1", "score": -1.3870368003845215, "best_so_far": 0.09763296693563461}
+{"call": 32269, "smiles": "Cc1cc2ccc(C(=O)NCc3ccc(F)cc3)cn2n1", "score": -1.0517363548278809, "best_so_far": 0.09763296693563461}
+{"call": 32270, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8906997442245483, "best_so_far": 0.09763296693563461}
+{"call": 32271, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9701696038246155, "best_so_far": 0.09763296693563461}
+{"call": 32272, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.2304667234420776, "best_so_far": 0.09763296693563461}
+{"call": 32273, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)cc2)cc1", "score": -1.383577823638916, "best_so_far": 0.09763296693563461}
+{"call": 32274, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.90231853723526, "best_so_far": 0.09763296693563461}
+{"call": 32275, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-n2cncn2)cc1", "score": -0.8590083718299866, "best_so_far": 0.09763296693563461}
+{"call": 32276, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)nn1", "score": -0.8074601888656616, "best_so_far": 0.09763296693563461}
+{"call": 32277, "smiles": "Cc1ncccc1C(=O)N[C@H]1CCCO[C@@H]1c1ccc(F)cc1", "score": -0.9813137650489807, "best_so_far": 0.09763296693563461}
+{"call": 32278, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)nc2)cc1", "score": -1.0504493713378906, "best_so_far": 0.09763296693563461}
+{"call": 32279, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2075632810592651, "best_so_far": 0.09763296693563461}
+{"call": 32280, "smiles": "Cc1ccc(C2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.1347160339355469, "best_so_far": 0.09763296693563461}
+{"call": 32281, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2539399862289429, "best_so_far": 0.09763296693563461}
+{"call": 32282, "smiles": "Cc1ccc(C(=O)NCCc2ccc3c(c2)OCO3)nc1", "score": -1.287872552871704, "best_so_far": 0.09763296693563461}
+{"call": 32283, "smiles": "CCCCc1ccc(C(=O)Nc2c[nH]c3ccc(N)cc23)cc1", "score": -1.0426608324050903, "best_so_far": 0.09763296693563461}
+{"call": 32284, "smiles": "O=C(NCC[NH+]1CCOCC1)C1(F)CC2(CCCCC2)C1", "score": -1.5663938522338867, "best_so_far": 0.09763296693563461}
+{"call": 32285, "smiles": "O=C(NCCc1nc2ccccc2o1)c1cc2ccccc2o1", "score": -1.1387193202972412, "best_so_far": 0.09763296693563461}
+{"call": 32286, "smiles": "CN1CCN(c2cccc(NCc3ccc(F)cc3)c2)CC1", "score": -1.2652394771575928, "best_so_far": 0.09763296693563461}
+{"call": 32287, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.078548550605774, "best_so_far": 0.09763296693563461}
+{"call": 32288, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0478373765945435, "best_so_far": 0.09763296693563461}
+{"call": 32289, "smiles": "O=C(Cc1cccs1)Nc1nc(-c2ccc(F)cc2)cs1", "score": -1.086456537246704, "best_so_far": 0.09763296693563461}
+{"call": 32290, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.052050232887268, "best_so_far": 0.09763296693563461}
+{"call": 32291, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0483040809631348, "best_so_far": 0.09763296693563461}
+{"call": 32292, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "score": -0.6869010329246521, "best_so_far": 0.09763296693563461}
+{"call": 32293, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0606127977371216, "best_so_far": 0.09763296693563461}
+{"call": 32294, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9686416983604431, "best_so_far": 0.09763296693563461}
+{"call": 32295, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.152052879333496, "best_so_far": 0.09763296693563461}
+{"call": 32296, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0220160484313965, "best_so_far": 0.09763296693563461}
+{"call": 32297, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8633133172988892, "best_so_far": 0.09763296693563461}
+{"call": 32298, "smiles": "Nc1ccc(Cl)cc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -0.9853647947311401, "best_so_far": 0.09763296693563461}
+{"call": 32299, "smiles": "Cc1ccc(O)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1929931640625, "best_so_far": 0.09763296693563461}
+{"call": 32300, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -0.9971059560775757, "best_so_far": 0.09763296693563461}
+{"call": 32301, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3Cl)cc2)cn1", "score": -0.939317524433136, "best_so_far": 0.09763296693563461}
+{"call": 32302, "smiles": "Cc1nnc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)s1", "score": -0.7638234496116638, "best_so_far": 0.09763296693563461}
+{"call": 32303, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)nc1", "score": -1.0358798503875732, "best_so_far": 0.09763296693563461}
+{"call": 32304, "smiles": "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)co1", "score": -0.7657914161682129, "best_so_far": 0.09763296693563461}
+{"call": 32305, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.1462066173553467, "best_so_far": 0.09763296693563461}
+{"call": 32306, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.2223328351974487, "best_so_far": 0.09763296693563461}
+{"call": 32307, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8606631755828857, "best_so_far": 0.09763296693563461}
+{"call": 32308, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9890236854553223, "best_so_far": 0.09763296693563461}
+{"call": 32309, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1038930416107178, "best_so_far": 0.09763296693563461}
+{"call": 32310, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9087419509887695, "best_so_far": 0.09763296693563461}
+{"call": 32311, "smiles": "O=C(N[C@@H]1CCO[C@@H]1c1ccc(F)cc1)N1CC[C@H](F)C1", "score": -1.1050102710723877, "best_so_far": 0.09763296693563461}
+{"call": 32312, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCCN2c2ccc(Br)cc2)s1", "score": -0.6674551963806152, "best_so_far": 0.09763296693563461}
+{"call": 32313, "smiles": "O=C(Nc1ccncc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8437945246696472, "best_so_far": 0.09763296693563461}
+{"call": 32314, "smiles": "[NH3+][C@H]1CC[C@H](NC(=O)c2sccc2-c2ccc(F)cc2)C1", "score": -0.985552966594696, "best_so_far": 0.09763296693563461}
+{"call": 32315, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0197484493255615, "best_so_far": 0.09763296693563461}
+{"call": 32316, "smiles": "Nc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cc1", "score": -1.1283760070800781, "best_so_far": 0.09763296693563461}
+{"call": 32317, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1cccc(-c2ccc(F)cc2)c1", "score": -0.9844081401824951, "best_so_far": 0.09763296693563461}
+{"call": 32318, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9930427074432373, "best_so_far": 0.09763296693563461}
+{"call": 32319, "smiles": "C[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(Cl)cc1F", "score": -0.818406879901886, "best_so_far": 0.09763296693563461}
+{"call": 32320, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -0.9585026502609253, "best_so_far": 0.09763296693563461}
+{"call": 32321, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0284096002578735, "best_so_far": 0.09763296693563461}
+{"call": 32322, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "score": -1.0697784423828125, "best_so_far": 0.09763296693563461}
+{"call": 32323, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.071216106414795, "best_so_far": 0.09763296693563461}
+{"call": 32324, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9714782238006592, "best_so_far": 0.09763296693563461}
+{"call": 32325, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.8686155676841736, "best_so_far": 0.09763296693563461}
+{"call": 32326, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)o1", "score": -1.1006138324737549, "best_so_far": 0.09763296693563461}
+{"call": 32327, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "score": -0.824174165725708, "best_so_far": 0.09763296693563461}
+{"call": 32328, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)o1", "score": -0.9588589072227478, "best_so_far": 0.09763296693563461}
+{"call": 32329, "smiles": "Cc1ccc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)s1", "score": -1.0412133932113647, "best_so_far": 0.09763296693563461}
+{"call": 32330, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9835887551307678, "best_so_far": 0.09763296693563461}
+{"call": 32331, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.156311273574829, "best_so_far": 0.09763296693563461}
+{"call": 32332, "smiles": "Cc1csc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.8347187042236328, "best_so_far": 0.09763296693563461}
+{"call": 32333, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0520354509353638, "best_so_far": 0.09763296693563461}
+{"call": 32334, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8347563743591309, "best_so_far": 0.09763296693563461}
+{"call": 32335, "smiles": "Cc1nc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cs1", "score": -0.8547877669334412, "best_so_far": 0.09763296693563461}
+{"call": 32336, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)o1", "score": -0.9565356373786926, "best_so_far": 0.09763296693563461}
+{"call": 32337, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)[nH]1", "score": -0.8514739274978638, "best_so_far": 0.09763296693563461}
+{"call": 32338, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(I)cc1", "score": -1.188712239265442, "best_so_far": 0.09763296693563461}
+{"call": 32339, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.2255206108093262, "best_so_far": 0.09763296693563461}
+{"call": 32340, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.2061148881912231, "best_so_far": 0.09763296693563461}
+{"call": 32341, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060365438461304, "best_so_far": 0.09763296693563461}
+{"call": 32342, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0058884620666504, "best_so_far": 0.09763296693563461}
+{"call": 32343, "smiles": "Cc1cccnc1NC(=O)[C@@H]1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.9157171845436096, "best_so_far": 0.09763296693563461}
+{"call": 32344, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9399341344833374, "best_so_far": 0.09763296693563461}
+{"call": 32345, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)[C@@H]1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0175855159759521, "best_so_far": 0.09763296693563461}
+{"call": 32346, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.9866174459457397, "best_so_far": 0.09763296693563461}
+{"call": 32347, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2cccc(O)c2)CC1", "score": -1.0806127786636353, "best_so_far": 0.09763296693563461}
+{"call": 32348, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(F)c2)CC1", "score": -0.9167112708091736, "best_so_far": 0.09763296693563461}
+{"call": 32349, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2cccc(F)c2)CC1", "score": -0.892247200012207, "best_so_far": 0.09763296693563461}
+{"call": 32350, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8712355494499207, "best_so_far": 0.09763296693563461}
+{"call": 32351, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.159205436706543, "best_so_far": 0.09763296693563461}
+{"call": 32352, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC[C@@H](N2CCCC2=O)C1", "score": -1.1008055210113525, "best_so_far": 0.09763296693563461}
+{"call": 32353, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "score": -0.9716139435768127, "best_so_far": 0.09763296693563461}
+{"call": 32354, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3586946725845337, "best_so_far": 0.09763296693563461}
+{"call": 32355, "smiles": "O=C(NCC(F)(F)F)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0183967351913452, "best_so_far": 0.09763296693563461}
+{"call": 32356, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1955366134643555, "best_so_far": 0.09763296693563461}
+{"call": 32357, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.993341863155365, "best_so_far": 0.09763296693563461}
+{"call": 32358, "smiles": "Cc1cc(Cl)ccc1NC(=O)[C@H]1CCCN(c2ccccc2)C1", "score": -0.9536905288696289, "best_so_far": 0.09763296693563461}
+{"call": 32359, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.099462866783142, "best_so_far": 0.09763296693563461}
+{"call": 32360, "smiles": "O=C(c1ccccc1Oc1ccccc1)N1CCCC[C@@H](O)C1", "score": -1.4549280405044556, "best_so_far": 0.09763296693563461}
+{"call": 32361, "smiles": "O=C(Nc1ccc(O)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.4463390111923218, "best_so_far": 0.09763296693563461}
+{"call": 32362, "smiles": "c1ccc(-c2ccc(Cc3nc(C4CCCCC4)no3)cc2)nc1", "score": -1.0603032112121582, "best_so_far": 0.09763296693563461}
+{"call": 32363, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.30778169631958, "best_so_far": 0.09763296693563461}
+{"call": 32364, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncoc2c1", "score": -0.9099907875061035, "best_so_far": 0.09763296693563461}
+{"call": 32365, "smiles": "CC(C)COc1ccc(OCC(O)=NC(C)C(C)C)cc1", "score": -1.5195724964141846, "best_so_far": 0.09763296693563461}
+{"call": 32366, "smiles": "Cc1cccnc1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9746974110603333, "best_so_far": 0.09763296693563461}
+{"call": 32367, "smiles": "CC(C)(C(=O)NCC[NH+]1CCOCC1)c1ccc(Br)cc1", "score": -1.4753873348236084, "best_so_far": 0.09763296693563461}
+{"call": 32368, "smiles": "CC(C)c1ccc(NC(=O)c2ccc3c(c2)SCO3)cc1", "score": -1.0773969888687134, "best_so_far": 0.09763296693563461}
+{"call": 32369, "smiles": "Cn1cc(NC(=O)[C@H]2CCN(c3ccc(O)cc3)C2)cn1", "score": -1.2477530241012573, "best_so_far": 0.09763296693563461}
+{"call": 32370, "smiles": "O=C(N[C@H]1CC=CCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.4026678800582886, "best_so_far": 0.09763296693563461}
+{"call": 32371, "smiles": "O=C(Nc1ccc(Br)nc1)N1CC[NH+](CC(F)(F)F)CC1", "score": -0.9939791560173035, "best_so_far": 0.09763296693563461}
+{"call": 32372, "smiles": "Cc1nc(C(=O)N2CCC[C@@H]2Cc2ccc(F)cc2)cs1", "score": -0.8921533226966858, "best_so_far": 0.09763296693563461}
+{"call": 32373, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.0277254581451416, "best_so_far": 0.09763296693563461}
+{"call": 32374, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.126520037651062, "best_so_far": 0.09763296693563461}
+{"call": 32375, "smiles": "O=C(N[C@H]1CCCC[C@@H]1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8896977305412292, "best_so_far": 0.09763296693563461}
+{"call": 32376, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC2(CC1)CC(CO)C2", "score": -1.369314432144165, "best_so_far": 0.09763296693563461}
+{"call": 32377, "smiles": "C[C@H]1CCCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1854116916656494, "best_so_far": 0.09763296693563461}
+{"call": 32378, "smiles": "CCOc1ccc(C[NH+]2CCO[C@]3(CCO[C@@H](C)C3)C2)cc1", "score": -1.5745354890823364, "best_so_far": 0.09763296693563461}
+{"call": 32379, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.0905368328094482, "best_so_far": 0.09763296693563461}
+{"call": 32380, "smiles": "CC(C)(C)[C@@H]([NH3+])C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8180823922157288, "best_so_far": 0.09763296693563461}
+{"call": 32381, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0804089307785034, "best_so_far": 0.09763296693563461}
+{"call": 32382, "smiles": "COc1ccc(NC(=O)C(=O)N2CCc3sccc3C2)cc1", "score": -1.1922554969787598, "best_so_far": 0.09763296693563461}
+{"call": 32383, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.3684998750686646, "best_so_far": 0.09763296693563461}
+{"call": 32384, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1607472896575928, "best_so_far": 0.09763296693563461}
+{"call": 32385, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1679452657699585, "best_so_far": 0.09763296693563461}
+{"call": 32386, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1756250858306885, "best_so_far": 0.09763296693563461}
+{"call": 32387, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cc1", "score": -1.5501917600631714, "best_so_far": 0.09763296693563461}
+{"call": 32388, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3cc(C)on3)C2)cc1", "score": -1.2203774452209473, "best_so_far": 0.09763296693563461}
+{"call": 32389, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3780359625816345, "best_so_far": 0.09763296693563461}
+{"call": 32390, "smiles": "Cn1cc(NC(=O)c2ccc(N)cc2)c(-c2cccs2)n1", "score": -1.0104514360427856, "best_so_far": 0.09763296693563461}
+{"call": 32391, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)nc2)c(F)c1", "score": -1.0068044662475586, "best_so_far": 0.09763296693563461}
+{"call": 32392, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)o1", "score": -1.2267922163009644, "best_so_far": 0.09763296693563461}
+{"call": 32393, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "score": -1.1139612197875977, "best_so_far": 0.09763296693563461}
+{"call": 32394, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3noc(C)n3)CC2)o1", "score": -1.1365188360214233, "best_so_far": 0.09763296693563461}
+{"call": 32395, "smiles": "O=C(NCC1CCCCC1)c1csc(C2CC2)n1", "score": -1.2979531288146973, "best_so_far": 0.09763296693563461}
+{"call": 32396, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3csc(C)n3)CC2)o1", "score": -1.2036349773406982, "best_so_far": 0.09763296693563461}
+{"call": 32397, "smiles": "Cn1cc(CC2CCN(C(=O)c3ccc(Cl)o3)CC2)cn1", "score": -1.1952635049819946, "best_so_far": 0.09763296693563461}
+{"call": 32398, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)on1", "score": -1.058098316192627, "best_so_far": 0.09763296693563461}
+{"call": 32399, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@@H]1CCC[C@H](c2ccccc2)C1", "score": -0.921639621257782, "best_so_far": 0.09763296693563461}
+{"call": 32400, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.1582833528518677, "best_so_far": 0.09763296693563461}
+{"call": 32401, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.0703246593475342, "best_so_far": 0.09763296693563461}
+{"call": 32402, "smiles": "Cc1cccc(CNc2ccc(-c3ccccc3)c(Cl)c2)c1", "score": -1.1849337816238403, "best_so_far": 0.09763296693563461}
+{"call": 32403, "smiles": "Cc1ccc(N2C[C@@H]([NH2+]Cc3ccccc3)CC2=O)cc1", "score": -1.4998174905776978, "best_so_far": 0.09763296693563461}
+{"call": 32404, "smiles": "C[C@@H]1CN(c2ccc(CNc3ccccc3)cc2)C[C@H](C)O1", "score": -1.50385582447052, "best_so_far": 0.09763296693563461}
+{"call": 32405, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.2633957862854004, "best_so_far": 0.09763296693563461}
+{"call": 32406, "smiles": "Nc1cccc(C(=O)NC2CC(c3ccc(F)cc3)C2)c1", "score": -1.2457118034362793, "best_so_far": 0.09763296693563461}
+{"call": 32407, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.3886064291000366, "best_so_far": 0.09763296693563461}
+{"call": 32408, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2ccc(N)cc2)cc1", "score": -1.113498568534851, "best_so_far": 0.09763296693563461}
+{"call": 32409, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885563611984253, "best_so_far": 0.09763296693563461}
+{"call": 32410, "smiles": "Cc1ccccc1C(=O)N[C@H]1CC[NH2+]C[C@H]1c1ccc(F)cc1", "score": -0.9546964168548584, "best_so_far": 0.09763296693563461}
+{"call": 32411, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(N)cc3)C2)no1", "score": -1.1747602224349976, "best_so_far": 0.09763296693563461}
+{"call": 32412, "smiles": "O=C(Nc1ccccc1O)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.2111685276031494, "best_so_far": 0.09763296693563461}
+{"call": 32413, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(Br)cc1", "score": -1.427630066871643, "best_so_far": 0.09763296693563461}
+{"call": 32414, "smiles": "NC(=O)CC[NH+]1CCC(NC(=O)c2ccc(Br)cc2Cl)CC1", "score": -0.8677834868431091, "best_so_far": 0.09763296693563461}
+{"call": 32415, "smiles": "Cc1ccc(NC(=O)CN2CCC([NH+]3CCOCC3)CC2)cc1", "score": -1.466902732849121, "best_so_far": 0.09763296693563461}
+{"call": 32416, "smiles": "CC(C)CC(=O)NC1CC[NH+](CC(=O)c2ccccc2)CC1", "score": -1.5057798624038696, "best_so_far": 0.09763296693563461}
+{"call": 32417, "smiles": "O=C(Nc1ccc(Cl)nc1)C1CC[NH+](CC(F)(F)F)CC1", "score": -0.9649255871772766, "best_so_far": 0.09763296693563461}
+{"call": 32418, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -0.9914333820343018, "best_so_far": 0.09763296693563461}
+{"call": 32419, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.0084627866744995, "best_so_far": 0.09763296693563461}
+{"call": 32420, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1012945175170898, "best_so_far": 0.09763296693563461}
+{"call": 32421, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5332087278366089, "best_so_far": 0.09763296693563461}
+{"call": 32422, "smiles": "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1ccc(F)cc1", "score": -1.064725637435913, "best_so_far": 0.09763296693563461}
+{"call": 32423, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -1.3927258253097534, "best_so_far": 0.09763296693563461}
+{"call": 32424, "smiles": "Nc1cccc(C(=O)NC2CC[NH+](CC(F)(F)F)CC2)c1", "score": -1.0738486051559448, "best_so_far": 0.09763296693563461}
+{"call": 32425, "smiles": "CC(C)(O)CC[NH+]1CCC(NC(=O)c2cc(Cl)c[nH]2)CC1", "score": -1.500097393989563, "best_so_far": 0.09763296693563461}
+{"call": 32426, "smiles": "O=C(NC1(c2ccc(Br)cc2)CCC1)c1ccc(F)cc1", "score": -1.2547723054885864, "best_so_far": 0.09763296693563461}
+{"call": 32427, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.0996310710906982, "best_so_far": 0.09763296693563461}
+{"call": 32428, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "score": -1.1849602460861206, "best_so_far": 0.09763296693563461}
+{"call": 32429, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -1.0040485858917236, "best_so_far": 0.09763296693563461}
+{"call": 32430, "smiles": "C[C@H]1CCCC[C@H]1C(=O)N[C@H]1CCN(c2ccccc2)C1=O", "score": -1.091560959815979, "best_so_far": 0.09763296693563461}
+{"call": 32431, "smiles": "C[C@H]1CN(C(=O)N[C@H]2CCCN(c3ccccc3)C2)CCCO1", "score": -1.4336469173431396, "best_so_far": 0.09763296693563461}
+{"call": 32432, "smiles": "O=C(Nc1ccc(F)nc1)N1CCCN(c2ccccc2)CC1", "score": -1.1950396299362183, "best_so_far": 0.09763296693563461}
+{"call": 32433, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC[C@H](c2ccccc2)C1", "score": -0.9546148180961609, "best_so_far": 0.09763296693563461}
+{"call": 32434, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "score": -1.2282549142837524, "best_so_far": 0.09763296693563461}
+{"call": 32435, "smiles": "Cc1ccc([C@@H]2C[C@H](NC(=O)c3ccccc3O)CCO2)cc1", "score": -1.2334465980529785, "best_so_far": 0.09763296693563461}
+{"call": 32436, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3647346496582031, "best_so_far": 0.09763296693563461}
+{"call": 32437, "smiles": "Cc1cccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)c1", "score": -1.4657022953033447, "best_so_far": 0.09763296693563461}
+{"call": 32438, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "score": -1.1713231801986694, "best_so_far": 0.09763296693563461}
+{"call": 32439, "smiles": "NC(=O)CC[NH+]1CCC(NC(=O)c2cc(Cl)ccc2F)CC1", "score": -0.9610850214958191, "best_so_far": 0.09763296693563461}
+{"call": 32440, "smiles": "CC(C)(O)C[NH+]1CCC(C(=O)Nc2ccc(N)cn2)CC1", "score": -1.3692585229873657, "best_so_far": 0.09763296693563461}
+{"call": 32441, "smiles": "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1ccc(Cl)nc1", "score": -0.8869659900665283, "best_so_far": 0.09763296693563461}
+{"call": 32442, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0607340335845947, "best_so_far": 0.09763296693563461}
+{"call": 32443, "smiles": "O=C(Nc1ccc(Cl)c(F)c1)c1ccnc(-c2ccccc2)c1", "score": -0.8870390057563782, "best_so_far": 0.09763296693563461}
+{"call": 32444, "smiles": "Cc1ccccc1C(=O)N[C@H]1CC(=O)N(c2ccccc2)C1", "score": -1.2371622323989868, "best_so_far": 0.09763296693563461}
+{"call": 32445, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700099468231201, "best_so_far": 0.09763296693563461}
+{"call": 32446, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.4734108448028564, "best_so_far": 0.09763296693563461}
+{"call": 32447, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3F)C2)cc1", "score": -1.0873380899429321, "best_so_far": 0.09763296693563461}
+{"call": 32448, "smiles": "Cc1ccc(Br)cc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -0.9742589592933655, "best_so_far": 0.09763296693563461}
+{"call": 32449, "smiles": "O=C(Nc1c[nH]c2ccccc12)c1ccc(-c2nnco2)cc1", "score": -1.0640485286712646, "best_so_far": 0.09763296693563461}
+{"call": 32450, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.48882943391799927, "best_so_far": 0.09763296693563461}
+{"call": 32451, "smiles": "O=CN1CCN(c2ccc(F)cc2)CC1", "score": -1.6922394037246704, "best_so_far": 0.09763296693563461}
+{"call": 32452, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.989187479019165, "best_so_far": 0.09763296693563461}
+{"call": 32453, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.9314297437667847, "best_so_far": 0.09763296693563461}
+{"call": 32454, "smiles": "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1ccc(F)nc1", "score": -0.9555082321166992, "best_so_far": 0.09763296693563461}
+{"call": 32455, "smiles": "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1ccc(F)cc1", "score": -1.0326659679412842, "best_so_far": 0.09763296693563461}
+{"call": 32456, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](CC(F)(F)F)CC2)cn1", "score": -1.0267972946166992, "best_so_far": 0.09763296693563461}
+{"call": 32457, "smiles": "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1ccc(Cl)cc1", "score": -0.9576758742332458, "best_so_far": 0.09763296693563461}
+{"call": 32458, "smiles": "O=C(Nc1cc(F)ccc1O)c1ccnc(-c2ccccc2)c1", "score": -1.141295075416565, "best_so_far": 0.09763296693563461}
+{"call": 32459, "smiles": "O=C(Nc1ccc(Cl)c(F)c1)c1ccnc(-c2ccccc2)c1", "score": -0.9855852127075195, "best_so_far": 0.09763296693563461}
+{"call": 32460, "smiles": "Cc1ccc(NC(=O)c2ccnc(-c3ccccc3)c2)c(C)c1", "score": -1.0613062381744385, "best_so_far": 0.09763296693563461}
+{"call": 32461, "smiles": "Nc1ccc(NC(=O)c2ccnc(-c3ccccc3)c2)c(Cl)c1", "score": -0.8979142904281616, "best_so_far": 0.09763296693563461}
+{"call": 32462, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H](c2ccccc2)C1", "score": -1.0556390285491943, "best_so_far": 0.09763296693563461}
+{"call": 32463, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.0370378494262695, "best_so_far": 0.09763296693563461}
+{"call": 32464, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)C2)c(C)c1", "score": -1.1143548488616943, "best_so_far": 0.09763296693563461}
+{"call": 32465, "smiles": "O=C(Nc1cc(O)ccc1F)N1CCC[C@@H](c2ccccc2)C1", "score": -1.0828161239624023, "best_so_far": 0.09763296693563461}
+{"call": 32466, "smiles": "Cc1ccc(Cl)cc1C(=O)NC1CC[NH+](CCC(N)=O)CC1", "score": -1.0477250814437866, "best_so_far": 0.09763296693563461}
+{"call": 32467, "smiles": "Cc1ccc(F)c(C(=O)NC2CC[NH+](CCC(N)=O)CC2)c1", "score": -1.0507322549819946, "best_so_far": 0.09763296693563461}
+{"call": 32468, "smiles": "NC(=O)CC[NH+]1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1", "score": -0.8956974744796753, "best_so_far": 0.09763296693563461}
+{"call": 32469, "smiles": "Cc1ccc(C)c(C(=O)NC2CC[NH+](CCC(N)=O)CC2)c1", "score": -1.1306687593460083, "best_so_far": 0.09763296693563461}
+{"call": 32470, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCSCC2)cc1", "score": -0.8420817852020264, "best_so_far": 0.09763296693563461}
+{"call": 32471, "smiles": "Nc1ccc(Cl)c(NC(=O)c2ccc(N3CCOCC3)cc2)c1", "score": -0.9797077178955078, "best_so_far": 0.09763296693563461}
+{"call": 32472, "smiles": "O=C(Nc1ccc(O)cc1F)c1ccc(N2CCOCC2)cc1", "score": -1.2611690759658813, "best_so_far": 0.09763296693563461}
+{"call": 32473, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1", "score": -1.0274282693862915, "best_so_far": 0.09763296693563461}
+{"call": 32474, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.250372052192688, "best_so_far": 0.09763296693563461}
+{"call": 32475, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8742274045944214, "best_so_far": 0.09763296693563461}
+{"call": 32476, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1286594867706299, "best_so_far": 0.09763296693563461}
+{"call": 32477, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9513691067695618, "best_so_far": 0.09763296693563461}
+{"call": 32478, "smiles": "Cc1nccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)n1", "score": -1.0137132406234741, "best_so_far": 0.09763296693563461}
+{"call": 32479, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.9053712487220764, "best_so_far": 0.09763296693563461}
+{"call": 32480, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9418396353721619, "best_so_far": 0.09763296693563461}
+{"call": 32481, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)c1cc(Br)c[nH]1", "score": -1.0969233512878418, "best_so_far": 0.09763296693563461}
+{"call": 32482, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Cl)n1", "score": -0.9114176630973816, "best_so_far": 0.09763296693563461}
+{"call": 32483, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2796874046325684, "best_so_far": 0.09763296693563461}
+{"call": 32484, "smiles": "Nc1cccnc1C(=O)N1CCN(Cc2cccc(O)c2)CC1", "score": -1.038019061088562, "best_so_far": 0.09763296693563461}
+{"call": 32485, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccncc2F)CC1", "score": -0.8578912615776062, "best_so_far": 0.09763296693563461}
+{"call": 32486, "smiles": "CC1Cc2cc(CNCc3ccc(O)cc3)ccc2O1", "score": -1.4481706619262695, "best_so_far": 0.09763296693563461}
+{"call": 32487, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8192628026008606, "best_so_far": 0.09763296693563461}
+{"call": 32488, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccc(Br)cc3)C2)o1", "score": -1.1854060888290405, "best_so_far": 0.09763296693563461}
+{"call": 32489, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2952244281768799, "best_so_far": 0.09763296693563461}
+{"call": 32490, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -1.0059950351715088, "best_so_far": 0.09763296693563461}
+{"call": 32491, "smiles": "Fc1ccc(CNc2nccnc2-c2ccc(F)cc2)cc1", "score": -0.9436333179473877, "best_so_far": 0.09763296693563461}
+{"call": 32492, "smiles": "O=C(Nc1ccccc1C(F)(F)F)N1C[C@H]2CSC[C@H]2C1", "score": -0.9170958995819092, "best_so_far": 0.09763296693563461}
+{"call": 32493, "smiles": "CC1(C)CN(Cc2ccccc2)CCN1Cc1ccccc1", "score": -1.5269126892089844, "best_so_far": 0.09763296693563461}
+{"call": 32494, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -1.0520466566085815, "best_so_far": 0.09763296693563461}
+{"call": 32495, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.032739281654358, "best_so_far": 0.09763296693563461}
+{"call": 32496, "smiles": "O=C(Nc1cc(-c2ccccc2)on1)[C@@H]1C[C@@H]1C1CCOCC1", "score": -1.2584620714187622, "best_so_far": 0.09763296693563461}
+{"call": 32497, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.4393895864486694, "best_so_far": 0.09763296693563461}
+{"call": 32498, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1", "score": -1.2117961645126343, "best_so_far": 0.09763296693563461}
+{"call": 32499, "smiles": "O=C(C1CCOCC1)N1CC[NH+](Cc2cc(Br)ccc2F)CC1", "score": -0.9306539297103882, "best_so_far": 0.09763296693563461}
+{"call": 32500, "smiles": "O=C(NCC1CC2(CCCC2)C1)N1CCC2(CCCC2)C1", "score": -1.6031863689422607, "best_so_far": 0.09763296693563461}
+{"call": 32501, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9663716554641724, "best_so_far": 0.09763296693563461}
+{"call": 32502, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3cccc(F)c3)CC2)cc1", "score": -1.5232806205749512, "best_so_far": 0.09763296693563461}
+{"call": 32503, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3cccc(Cl)c3)CC2)cc1", "score": -1.222441554069519, "best_so_far": 0.09763296693563461}
+{"call": 32504, "smiles": "O=C(NC1CCC(F)(F)CC1)N1CCC(C(F)(F)F)CC1", "score": -0.8117384910583496, "best_so_far": 0.09763296693563461}
+{"call": 32505, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2868094444274902, "best_so_far": 0.09763296693563461}
+{"call": 32506, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.139833688735962, "best_so_far": 0.09763296693563461}
+{"call": 32507, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(O)cc2o1", "score": -1.2161219120025635, "best_so_far": 0.09763296693563461}
+{"call": 32508, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0607329607009888, "best_so_far": 0.09763296693563461}
+{"call": 32509, "smiles": "O=S1(=O)CCC(NCc2nc(-c3ccccc3)no2)C1", "score": -1.5322239398956299, "best_so_far": 0.09763296693563461}
+{"call": 32510, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5570375323295593, "best_so_far": 0.09763296693563461}
+{"call": 32511, "smiles": "O=C(CCCC(=O)c1ccccc1)NCc1ccc(Br)cc1", "score": -1.4979418516159058, "best_so_far": 0.09763296693563461}
+{"call": 32512, "smiles": "O=C(COCc1ccccc1)NC1CC=CC1", "score": -1.7689273357391357, "best_so_far": 0.09763296693563461}
+{"call": 32513, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9441189169883728, "best_so_far": 0.09763296693563461}
+{"call": 32514, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(N)c1", "score": -1.1200196743011475, "best_so_far": 0.09763296693563461}
+{"call": 32515, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9170985221862793, "best_so_far": 0.09763296693563461}
+{"call": 32516, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "score": -1.443564534187317, "best_so_far": 0.09763296693563461}
+{"call": 32517, "smiles": "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(F)cc1", "score": -1.4991832971572876, "best_so_far": 0.09763296693563461}
+{"call": 32518, "smiles": "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(O)cc1", "score": -1.5347864627838135, "best_so_far": 0.09763296693563461}
+{"call": 32519, "smiles": "Nc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c(F)c1", "score": -0.9964441061019897, "best_so_far": 0.09763296693563461}
+{"call": 32520, "smiles": "C[NH+]1CCCC[C@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0019696950912476, "best_so_far": 0.09763296693563461}
+{"call": 32521, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.006183385848999, "best_so_far": 0.09763296693563461}
+{"call": 32522, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9665895700454712, "best_so_far": 0.09763296693563461}
+{"call": 32523, "smiles": "Nc1ccc(F)cc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1492736339569092, "best_so_far": 0.09763296693563461}
+{"call": 32524, "smiles": "Cc1ccc(OC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4534832239151, "best_so_far": 0.09763296693563461}
+{"call": 32525, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.2160958051681519, "best_so_far": 0.09763296693563461}
+{"call": 32526, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.448427438735962, "best_so_far": 0.09763296693563461}
+{"call": 32527, "smiles": "C[C@H]1CN(C(=O)Nc2ccc(N3CCCCC3)cc2)CCCO1", "score": -1.4317823648452759, "best_so_far": 0.09763296693563461}
+{"call": 32528, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1353658437728882, "best_so_far": 0.09763296693563461}
+{"call": 32529, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.090462327003479, "best_so_far": 0.09763296693563461}
+{"call": 32530, "smiles": "CC1CN(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.4889159202575684, "best_so_far": 0.09763296693563461}
+{"call": 32531, "smiles": "CC1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3503501415252686, "best_so_far": 0.09763296693563461}
+{"call": 32532, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1cc2ccccc2[nH]1", "score": -0.8913077116012573, "best_so_far": 0.09763296693563461}
+{"call": 32533, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1C", "score": -1.7216908931732178, "best_so_far": 0.09763296693563461}
+{"call": 32534, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCC[NH+]2C(C)(C)C)c(Cl)c1", "score": -0.8531458377838135, "best_so_far": 0.09763296693563461}
+{"call": 32535, "smiles": "C[C@H]1CN(C(=O)Nc2ccccc2-c2ccccc2)CCCO1", "score": -1.5092114210128784, "best_so_far": 0.09763296693563461}
+{"call": 32536, "smiles": "Cc1noc(-c2ccccc2NC(=O)c2cc(C)on2)n1", "score": -1.0469434261322021, "best_so_far": 0.09763296693563461}
+{"call": 32537, "smiles": "N#CCc1ccccc1NC(=O)c1ccc2c(c1)CCCC2", "score": -1.0674147605895996, "best_so_far": 0.09763296693563461}
+{"call": 32538, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)N1CCO[C@H](c2cccs2)C1", "score": -1.17458176612854, "best_so_far": 0.09763296693563461}
+{"call": 32539, "smiles": "Cc1cccnc1C(=O)N1CCO[C@@H](Cc2ccc(Cl)cc2)C1", "score": -1.0020743608474731, "best_so_far": 0.09763296693563461}
+{"call": 32540, "smiles": "Nc1ccc(C(=O)N2CCO[C@H](Cc3ccccc3)C2)c(F)c1", "score": -1.1394433975219727, "best_so_far": 0.09763296693563461}
+{"call": 32541, "smiles": "Nc1ccc(NC(=O)N2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.129900336265564, "best_so_far": 0.09763296693563461}
+{"call": 32542, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.2324559688568115, "best_so_far": 0.09763296693563461}
+{"call": 32543, "smiles": "NC1CCN(c2ccc(OCc3ccccc3)cc2)C1=O", "score": -1.4067130088806152, "best_so_far": 0.09763296693563461}
+{"call": 32544, "smiles": "Oc1ccc2c(c1)CC[C@H]([NH2+]CCOc1ccc(Br)cc1)C2", "score": -1.1435567140579224, "best_so_far": 0.09763296693563461}
+{"call": 32545, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2084159851074219, "best_so_far": 0.09763296693563461}
+{"call": 32546, "smiles": "CC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(N)cc1F", "score": -0.8202045559883118, "best_so_far": 0.09763296693563461}
+{"call": 32547, "smiles": "CC(C)(C)C(=O)N1CCCC[C@H]1C(=O)NC1CCCC1", "score": -1.2267006635665894, "best_so_far": 0.09763296693563461}
+{"call": 32548, "smiles": "[NH3+]CCCC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Br)cc1", "score": -1.1431658267974854, "best_so_far": 0.09763296693563461}
+{"call": 32549, "smiles": "CC(C)(C)[C@@H]1CCCCN1C(=O)Nc1cc(Cl)ccc1Br", "score": -0.672345757484436, "best_so_far": 0.09763296693563461}
+{"call": 32550, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2[nH]ncc2c1", "score": -0.9038317799568176, "best_so_far": 0.09763296693563461}
+{"call": 32551, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2nc[nH]c2c1", "score": -0.894831120967865, "best_so_far": 0.09763296693563461}
+{"call": 32552, "smiles": "N#Cc1ccc(NC(=O)c2csc(-c3ccccc3)n2)cc1", "score": -1.1576257944107056, "best_so_far": 0.09763296693563461}
+{"call": 32553, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1ccc2[nH]ccc2c1", "score": -1.1647614240646362, "best_so_far": 0.09763296693563461}
+{"call": 32554, "smiles": "O=C1NCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6360403299331665, "best_so_far": 0.09763296693563461}
+{"call": 32555, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -1.1664432287216187, "best_so_far": 0.09763296693563461}
+{"call": 32556, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc1", "score": -0.9419819116592407, "best_so_far": 0.09763296693563461}
+{"call": 32557, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0188822746276855, "best_so_far": 0.09763296693563461}
+{"call": 32558, "smiles": "CS(=O)(=O)c1ccc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "score": -1.1223740577697754, "best_so_far": 0.09763296693563461}
+{"call": 32559, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0450518131256104, "best_so_far": 0.09763296693563461}
+{"call": 32560, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.484478235244751, "best_so_far": 0.09763296693563461}
+{"call": 32561, "smiles": "O=C(c1ccccc1I)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8769060969352722, "best_so_far": 0.09763296693563461}
+{"call": 32562, "smiles": "Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(F)cc1", "score": -1.0518453121185303, "best_so_far": 0.09763296693563461}
+{"call": 32563, "smiles": "Cc1c(C(=O)Nc2ccc(F)cc2F)nnn1-c1ccccc1", "score": -0.6524367332458496, "best_so_far": 0.09763296693563461}
+{"call": 32564, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2[nH]ccc2c1", "score": -1.1598457098007202, "best_so_far": 0.09763296693563461}
+{"call": 32565, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9899066686630249, "best_so_far": 0.09763296693563461}
+{"call": 32566, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -0.8922463059425354, "best_so_far": 0.09763296693563461}
+{"call": 32567, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2936604022979736, "best_so_far": 0.09763296693563461}
+{"call": 32568, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)C1", "score": -1.0744987726211548, "best_so_far": 0.09763296693563461}
+{"call": 32569, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.840796172618866, "best_so_far": 0.09763296693563461}
+{"call": 32570, "smiles": "O=C(c1ccc(F)cc1)N1CCO[C@H](CCc2ccccc2)C1", "score": -1.4483669996261597, "best_so_far": 0.09763296693563461}
+{"call": 32571, "smiles": "O=C(c1ccc(Br)cc1)N1CCOCC1", "score": -1.6208155155181885, "best_so_far": 0.09763296693563461}
+{"call": 32572, "smiles": "CC[C@@H]1CN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CCO1", "score": -1.195953369140625, "best_so_far": 0.09763296693563461}
+{"call": 32573, "smiles": "[NH3+]C[C@H]1CN(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCO1", "score": -1.1966015100479126, "best_so_far": 0.09763296693563461}
+{"call": 32574, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023176908493042, "best_so_far": 0.09763296693563461}
+{"call": 32575, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.2054877281188965, "best_so_far": 0.09763296693563461}
+{"call": 32576, "smiles": "Cc1ccc(C(=O)Nc2ccccc2Cl)cc1", "score": -1.6160218715667725, "best_so_far": 0.09763296693563461}
+{"call": 32577, "smiles": "Cc1noc(N2CC[C@@H](NC(=O)c3ccc(Cl)cc3)C2)n1", "score": -1.0426135063171387, "best_so_far": 0.09763296693563461}
+{"call": 32578, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5094504356384277, "best_so_far": 0.09763296693563461}
+{"call": 32579, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5318578481674194, "best_so_far": 0.09763296693563461}
+{"call": 32580, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.693221390247345, "best_so_far": 0.09763296693563461}
+{"call": 32581, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5912775993347168, "best_so_far": 0.09763296693563461}
+{"call": 32582, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9689120054244995, "best_so_far": 0.09763296693563461}
+{"call": 32583, "smiles": "Cn1nc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1N", "score": -0.8402440547943115, "best_so_far": 0.09763296693563461}
+{"call": 32584, "smiles": "Cc1c(C(=O)Nc2ccc(F)cc2F)cnn1-c1ccccc1", "score": -0.7253934144973755, "best_so_far": 0.09763296693563461}
+{"call": 32585, "smiles": "Cc1cc(O)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.1027891635894775, "best_so_far": 0.09763296693563461}
+{"call": 32586, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCC[NH+]2C(C)(C)C)c(Br)c1", "score": -0.8385254740715027, "best_so_far": 0.09763296693563461}
+{"call": 32587, "smiles": "Cc1cc(O)ccc1NC(=O)N1CCCC[C@@H]1C(C)(C)C", "score": -1.037617802619934, "best_so_far": 0.09763296693563461}
+{"call": 32588, "smiles": "CC(C)(C)[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(N)cc1Br", "score": -0.7454087138175964, "best_so_far": 0.09763296693563461}
+{"call": 32589, "smiles": "CC(C)(C)[C@@H]1CCCCN1C(=O)Nc1ccc(N)cc1Cl", "score": -0.7830290198326111, "best_so_far": 0.09763296693563461}
+{"call": 32590, "smiles": "CC(C)(C)[C@@H]1CCCCN1C(=O)Nc1cc(Br)ccc1F", "score": -0.7399195432662964, "best_so_far": 0.09763296693563461}
+{"call": 32591, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2C(C)(C)C)c(Br)c1", "score": -0.8066391944885254, "best_so_far": 0.09763296693563461}
+{"call": 32592, "smiles": "CC(C)(C)[C@@H]1CCCCN1C(=O)Nc1ccc(Cl)cc1F", "score": -0.7499833703041077, "best_so_far": 0.09763296693563461}
+{"call": 32593, "smiles": "CC(C)(C)[C@@H]1CCCCN1C(=O)Nc1ccc(F)cc1Cl", "score": -0.766592264175415, "best_so_far": 0.09763296693563461}
+{"call": 32594, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccc(Br)cc1)c1ccccc1O", "score": -0.9290291666984558, "best_so_far": 0.09763296693563461}
+{"call": 32595, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.1903258562088013, "best_so_far": 0.09763296693563461}
+{"call": 32596, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8928532004356384, "best_so_far": 0.09763296693563461}
+{"call": 32597, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9038169980049133, "best_so_far": 0.09763296693563461}
+{"call": 32598, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ncccc3F)CC2)cc1", "score": -0.9712809324264526, "best_so_far": 0.09763296693563461}
+{"call": 32599, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ncccc3C)CC2)cc1", "score": -1.0495672225952148, "best_so_far": 0.09763296693563461}
+{"call": 32600, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9986279010772705, "best_so_far": 0.09763296693563461}
+{"call": 32601, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0365434885025024, "best_so_far": 0.09763296693563461}
+{"call": 32602, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -1.0343512296676636, "best_so_far": 0.09763296693563461}
+{"call": 32603, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2cccc(F)c2)C1", "score": -1.1349530220031738, "best_so_far": 0.09763296693563461}
+{"call": 32604, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -0.8877691030502319, "best_so_far": 0.09763296693563461}
+{"call": 32605, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2cccc(F)c2)C1", "score": -1.0844537019729614, "best_so_far": 0.09763296693563461}
+{"call": 32606, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2nc[nH]c2c1", "score": -1.0374077558517456, "best_so_far": 0.09763296693563461}
+{"call": 32607, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2[nH]cnc2c1", "score": -1.0385732650756836, "best_so_far": 0.09763296693563461}
+{"call": 32608, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1ccc2scnc2c1", "score": -0.9992517828941345, "best_so_far": 0.09763296693563461}
+{"call": 32609, "smiles": "O=C(Nc1cnn(-c2ccccc2)c1)c1ccc2[nH]cnc2c1", "score": -1.0676379203796387, "best_so_far": 0.09763296693563461}
+{"call": 32610, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccn3)CC2)c(Cl)c1", "score": -1.097542405128479, "best_so_far": 0.09763296693563461}
+{"call": 32611, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.2440263032913208, "best_so_far": 0.09763296693563461}
+{"call": 32612, "smiles": "Cc1ccc(OCc2nc(-c3ccc(C)cc3C)no2)cc1", "score": -1.097657322883606, "best_so_far": 0.09763296693563461}
+{"call": 32613, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0189365148544312, "best_so_far": 0.09763296693563461}
+{"call": 32614, "smiles": "Cc1cccnc1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8417362570762634, "best_so_far": 0.09763296693563461}
+{"call": 32615, "smiles": "Nc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0994901657104492, "best_so_far": 0.09763296693563461}
+{"call": 32616, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCOCC1", "score": -1.3002182245254517, "best_so_far": 0.09763296693563461}
+{"call": 32617, "smiles": "CC1CC(C)CN(c2ccc(OCc3ccccc3)cc2)C1", "score": -1.4125480651855469, "best_so_far": 0.09763296693563461}
+{"call": 32618, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.038455605506897, "best_so_far": 0.09763296693563461}
+{"call": 32619, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.426064133644104, "best_so_far": 0.09763296693563461}
+{"call": 32620, "smiles": "CC(C)CCCC[NH+]1CC(CNC(=O)C(C)(C)F)C1", "score": -1.5899652242660522, "best_so_far": 0.09763296693563461}
+{"call": 32621, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.5010963678359985, "best_so_far": 0.09763296693563461}
+{"call": 32622, "smiles": "Cc1ccc(CC(=O)N2CCC(Cc3ccccc3)CC2)cc1", "score": -1.445907473564148, "best_so_far": 0.09763296693563461}
+{"call": 32623, "smiles": "Cc1ccc([C@@H]2CCCN2C(=O)Nc2cnn(C)c2)cc1", "score": -1.1623203754425049, "best_so_far": 0.09763296693563461}
+{"call": 32624, "smiles": "O=C(Cc1c[nH]c2ccccc12)NCc1ccc(O)cc1", "score": -1.426847219467163, "best_so_far": 0.09763296693563461}
+{"call": 32625, "smiles": "Cc1nc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c(C)s1", "score": -0.7472995519638062, "best_so_far": 0.09763296693563461}
+{"call": 32626, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)[C@H]1CCCC[C@H]1O", "score": -1.0511072874069214, "best_so_far": 0.09763296693563461}
+{"call": 32627, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2cc(O)ccc2F)CC1", "score": -0.853740930557251, "best_so_far": 0.09763296693563461}
+{"call": 32628, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.424654483795166, "best_so_far": 0.09763296693563461}
+{"call": 32629, "smiles": "Nc1ccc(NCc2ccc(F)cc2)c(-c2ccccc2)c1", "score": -1.183524250984192, "best_so_far": 0.09763296693563461}
+{"call": 32630, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1377103328704834, "best_so_far": 0.09763296693563461}
+{"call": 32631, "smiles": "O=C(Nc1ccc(Br)cc1O)N1CCC(c2ccccc2)CC1", "score": -1.0897512435913086, "best_so_far": 0.09763296693563461}
+{"call": 32632, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]cnc2c1", "score": -0.8446469902992249, "best_so_far": 0.09763296693563461}
+{"call": 32633, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1csc(-c2ccccc2)n1", "score": -0.9440709948539734, "best_so_far": 0.09763296693563461}
+{"call": 32634, "smiles": "Cn1ccc(C(=O)N2CC[C@@H](Cc3ccc(F)cc3)C2)n1", "score": -1.2157049179077148, "best_so_far": 0.09763296693563461}
+{"call": 32635, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.3285948038101196, "best_so_far": 0.09763296693563461}
+{"call": 32636, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(C)c1", "score": -1.0690889358520508, "best_so_far": 0.09763296693563461}
+{"call": 32637, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(C)cc3)CC2)cc1", "score": -1.4866186380386353, "best_so_far": 0.09763296693563461}
+{"call": 32638, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.0633001327514648, "best_so_far": 0.09763296693563461}
+{"call": 32639, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.1343892812728882, "best_so_far": 0.09763296693563461}
+{"call": 32640, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3257153034210205, "best_so_far": 0.09763296693563461}
+{"call": 32641, "smiles": "Clc1ccc(OCC[NH+]2CCC(c3nn[n-]n3)CC2)cc1Cl", "score": -0.7519670724868774, "best_so_far": 0.09763296693563461}
+{"call": 32642, "smiles": "O=C(NCc1cccc(F)c1)N1CCOC2(CCCC2)C1", "score": -1.5989868640899658, "best_so_far": 0.09763296693563461}
+{"call": 32643, "smiles": "Nc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(Cl)c1", "score": -0.9472112655639648, "best_so_far": 0.09763296693563461}
+{"call": 32644, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.0946520566940308, "best_so_far": 0.09763296693563461}
+{"call": 32645, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517670631408691, "best_so_far": 0.09763296693563461}
+{"call": 32646, "smiles": "Cc1ccc(OCC(=O)N2CCC(C(C)O)CC2)cc1C", "score": -1.2418270111083984, "best_so_far": 0.09763296693563461}
+{"call": 32647, "smiles": "CC(C)C[C@@H]1CCCN(C(=O)Nc2ccc(F)c(Br)c2)C1", "score": -0.8321412205696106, "best_so_far": 0.09763296693563461}
+{"call": 32648, "smiles": "O=C([O-])C1CC[NH+](CCCOc2ccc(F)c(Cl)c2)CC1", "score": -1.2653417587280273, "best_so_far": 0.09763296693563461}
+{"call": 32649, "smiles": "Cc1cc(C(=O)NC2CC[NH+](CC(C)C)CC2)ccc1Cl", "score": -1.059815764427185, "best_so_far": 0.09763296693563461}
+{"call": 32650, "smiles": "Nc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0451490879058838, "best_so_far": 0.09763296693563461}
+{"call": 32651, "smiles": "O=C(Nc1ccccc1I)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8002007007598877, "best_so_far": 0.09763296693563461}
+{"call": 32652, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccc(Cl)cc1)N1CC[C@@H](O)C1", "score": -1.0756150484085083, "best_so_far": 0.09763296693563461}
+{"call": 32653, "smiles": "CC1(C)CC[C@@H](NC(=O)c2ccc(N3CCCC3)cc2)C1", "score": -1.37944757938385, "best_so_far": 0.09763296693563461}
+{"call": 32654, "smiles": "CC(=O)C1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9626644253730774, "best_so_far": 0.09763296693563461}
+{"call": 32655, "smiles": "O=C(Nc1cnc2[nH]ccc2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9207626581192017, "best_so_far": 0.09763296693563461}
+{"call": 32656, "smiles": "CS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8950140476226807, "best_so_far": 0.09763296693563461}
+{"call": 32657, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN=C(O)C1", "score": -1.1439757347106934, "best_so_far": 0.09763296693563461}
+{"call": 32658, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0875953435897827, "best_so_far": 0.09763296693563461}
+{"call": 32659, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.8872181177139282, "best_so_far": 0.09763296693563461}
+{"call": 32660, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49748659133911133, "best_so_far": 0.09763296693563461}
+{"call": 32661, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0134260654449463, "best_so_far": 0.09763296693563461}
+{"call": 32662, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9008787274360657, "best_so_far": 0.09763296693563461}
+{"call": 32663, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.3193937540054321, "best_so_far": 0.09763296693563461}
+{"call": 32664, "smiles": "CC(C)(C)C[C@@H]1CCCCN1C(=O)c1ccn(-c2ccc(Cl)cc2)n1", "score": -0.5999683737754822, "best_so_far": 0.09763296693563461}
+{"call": 32665, "smiles": "Cc1ccc(-c2csc(NC(=O)c3cnn(C)c3)n2)cc1", "score": -1.078315258026123, "best_so_far": 0.09763296693563461}
+{"call": 32666, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846643447875977, "best_so_far": 0.09763296693563461}
+{"call": 32667, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0192619562149048, "best_so_far": 0.09763296693563461}
+{"call": 32668, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.1945161819458008, "best_so_far": 0.09763296693563461}
+{"call": 32669, "smiles": "O=C(c1cccc(F)c1Br)N1CCN(Cc2ccccc2)CC1", "score": -0.9651130437850952, "best_so_far": 0.09763296693563461}
+{"call": 32670, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)[C@H]1CCC[C@H](O)C1", "score": -1.1441493034362793, "best_so_far": 0.09763296693563461}
+{"call": 32671, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1679255962371826, "best_so_far": 0.09763296693563461}
+{"call": 32672, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.2812581062316895, "best_so_far": 0.09763296693563461}
+{"call": 32673, "smiles": "C[NH+]1CCC[C@H](C(=O)NC2CC(c3ccc(F)cc3)C2)C1", "score": -1.126948595046997, "best_so_far": 0.09763296693563461}
+{"call": 32674, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0237505435943604, "best_so_far": 0.09763296693563461}
+{"call": 32675, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3481694757938385, "best_so_far": 0.09763296693563461}
+{"call": 32676, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6711382269859314, "best_so_far": 0.09763296693563461}
+{"call": 32677, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.129464864730835, "best_so_far": 0.09763296693563461}
+{"call": 32678, "smiles": "Cc1ccc(NC(=O)c2csc(-c3cnn(C)c3)n2)cc1", "score": -1.0100069046020508, "best_so_far": 0.09763296693563461}
+{"call": 32679, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccc(Br)cc3)on2)o1", "score": -1.158560037612915, "best_so_far": 0.09763296693563461}
+{"call": 32680, "smiles": "Cc1nc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cs1", "score": -0.6530300974845886, "best_so_far": 0.09763296693563461}
+{"call": 32681, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)s1", "score": -0.7539107799530029, "best_so_far": 0.09763296693563461}
+{"call": 32682, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Br)cc2)CC1", "score": -0.9423258900642395, "best_so_far": 0.09763296693563461}
+{"call": 32683, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9197091460227966, "best_so_far": 0.09763296693563461}
+{"call": 32684, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.2090240716934204, "best_so_far": 0.09763296693563461}
+{"call": 32685, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)o1", "score": -1.0849692821502686, "best_so_far": 0.09763296693563461}
+{"call": 32686, "smiles": "CC(C)C[C@H]1CCCN(C(=O)Nc2ccc(Br)c(Cl)c2)C1", "score": -0.7293666005134583, "best_so_far": 0.09763296693563461}
+{"call": 32687, "smiles": "CCc1nc([C@@H]2CCC[NH+](Cc3ccc(F)c(F)c3)C2)no1", "score": -0.8443248867988586, "best_so_far": 0.09763296693563461}
+{"call": 32688, "smiles": "Cc1ccc(OCC[NH+]2CCC(c3nn[n-]n3)CC2)cc1C", "score": -1.05736243724823, "best_so_far": 0.09763296693563461}
+{"call": 32689, "smiles": "Cc1cc(NC(=O)N2CCC[C@H](CC(C)C)C2)ccc1Br", "score": -0.9408898949623108, "best_so_far": 0.09763296693563461}
+{"call": 32690, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(Br)cc2)CC1", "score": -0.9375979900360107, "best_so_far": 0.09763296693563461}
+{"call": 32691, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(O)cc2)CC1", "score": -1.0205159187316895, "best_so_far": 0.09763296693563461}
+{"call": 32692, "smiles": "O=C(O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -1.4244611263275146, "best_so_far": 0.09763296693563461}
+{"call": 32693, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0169402360916138, "best_so_far": 0.09763296693563461}
+{"call": 32694, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352221608161926, "best_so_far": 0.09763296693563461}
+{"call": 32695, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8273015022277832, "best_so_far": 0.09763296693563461}
+{"call": 32696, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.674816370010376, "best_so_far": 0.09763296693563461}
+{"call": 32697, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8506605625152588, "best_so_far": 0.09763296693563461}
+{"call": 32698, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@@H]1C[C@@H]1C1CCOCC1", "score": -0.9680178761482239, "best_so_far": 0.09763296693563461}
+{"call": 32699, "smiles": "CC1(C)CC[C@@H](C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.0254040956497192, "best_so_far": 0.09763296693563461}
+{"call": 32700, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9028448462486267, "best_so_far": 0.09763296693563461}
+{"call": 32701, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -1.0071744918823242, "best_so_far": 0.09763296693563461}
+{"call": 32702, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.1501916646957397, "best_so_far": 0.09763296693563461}
+{"call": 32703, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9814156889915466, "best_so_far": 0.09763296693563461}
+{"call": 32704, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1128418445587158, "best_so_far": 0.09763296693563461}
+{"call": 32705, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)o1", "score": -1.2391180992126465, "best_so_far": 0.09763296693563461}
+{"call": 32706, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c2ccccc12", "score": -0.6850588321685791, "best_so_far": 0.09763296693563461}
+{"call": 32707, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.464931845664978, "best_so_far": 0.09763296693563461}
+{"call": 32708, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.47318822145462036, "best_so_far": 0.09763296693563461}
+{"call": 32709, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc(F)c4ccccc34)CC2)cc1", "score": -0.5253442525863647, "best_so_far": 0.09763296693563461}
+{"call": 32710, "smiles": "Cc1ccc(-c2csc(NC(=O)c3csc(C)n3)n2)cc1", "score": -0.8233452439308167, "best_so_far": 0.09763296693563461}
+{"call": 32711, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)o1", "score": -0.9258281588554382, "best_so_far": 0.09763296693563461}
+{"call": 32712, "smiles": "Cc1ncc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1", "score": -0.7973434925079346, "best_so_far": 0.09763296693563461}
+{"call": 32713, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)o1", "score": -1.0171483755111694, "best_so_far": 0.09763296693563461}
+{"call": 32714, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6726070642471313, "best_so_far": 0.09763296693563461}
+{"call": 32715, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1C", "score": -0.775244951248169, "best_so_far": 0.09763296693563461}
+{"call": 32716, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8045039772987366, "best_so_far": 0.09763296693563461}
+{"call": 32717, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6726087331771851, "best_so_far": 0.09763296693563461}
+{"call": 32718, "smiles": "CC(C)C[C@H]1CCCN(C(=O)Nc2ccc(Cl)c(F)c2)C1", "score": -0.8228570818901062, "best_so_far": 0.09763296693563461}
+{"call": 32719, "smiles": "CC(C)C[NH+]1CCC[C@H](C(=O)Nc2ccc(Br)c(Cl)c2)C1", "score": -0.7502343654632568, "best_so_far": 0.09763296693563461}
+{"call": 32720, "smiles": "Cc1cc(NC(=O)[C@H]2CCC[NH+](CC(C)C)C2)ccc1Br", "score": -0.9692695736885071, "best_so_far": 0.09763296693563461}
+{"call": 32721, "smiles": "CC(C)CC1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1", "score": -0.8223158717155457, "best_so_far": 0.09763296693563461}
+{"call": 32722, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1", "score": -0.6669337153434753, "best_so_far": 0.09763296693563461}
+{"call": 32723, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339449524879456, "best_so_far": 0.09763296693563461}
+{"call": 32724, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339422106742859, "best_so_far": 0.09763296693563461}
+{"call": 32725, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8588377237319946, "best_so_far": 0.09763296693563461}
+{"call": 32726, "smiles": "Cc1ccc(C(=O)Nc2csc(-c3ccc(Br)cc3)n2)o1", "score": -1.0734548568725586, "best_so_far": 0.09763296693563461}
+{"call": 32727, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)o1", "score": -1.0517072677612305, "best_so_far": 0.09763296693563461}
+{"call": 32728, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1", "score": -0.9818777441978455, "best_so_far": 0.09763296693563461}
+{"call": 32729, "smiles": "Cn1cc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cn1", "score": -0.8710858821868896, "best_so_far": 0.09763296693563461}
+{"call": 32730, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1", "score": -0.9335411787033081, "best_so_far": 0.09763296693563461}
+{"call": 32731, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1", "score": -0.7354783415794373, "best_so_far": 0.09763296693563461}
+{"call": 32732, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6651994585990906, "best_so_far": 0.09763296693563461}
+{"call": 32733, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8516858816146851, "best_so_far": 0.09763296693563461}
+{"call": 32734, "smiles": "CC[C@@H]1CCC[NH+](Cc2nc(-c3ccc(F)c(F)c3)no2)C1", "score": -0.7986620664596558, "best_so_far": 0.09763296693563461}
+{"call": 32735, "smiles": "CC[C@@H]1CCC[NH+](Cc2noc(-c3ccc(Br)c(Cl)c3)n2)C1", "score": -0.7001195549964905, "best_so_far": 0.09763296693563461}
+{"call": 32736, "smiles": "CCC1CCCN(Cc2noc(-c3ccc(F)c(C)c3)n2)C1", "score": -0.8320662379264832, "best_so_far": 0.09763296693563461}
+{"call": 32737, "smiles": "CCc1nc([C@@H]2CCC[NH+](Cc3ccc(F)c(Br)c3)C2)no1", "score": -0.8465811014175415, "best_so_far": 0.09763296693563461}
+{"call": 32738, "smiles": "CC(=O)c1ccc(CC(=O)Nc2ccc(Cl)cc2)cc1", "score": -1.5223098993301392, "best_so_far": 0.09763296693563461}
+{"call": 32739, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.070785641670227, "best_so_far": 0.09763296693563461}
+{"call": 32740, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.1089259386062622, "best_so_far": 0.09763296693563461}
+{"call": 32741, "smiles": "O=C(c1ccc2[nH]ncc2c1)N1CCC(OC2CCCC2)CC1", "score": -1.198407769203186, "best_so_far": 0.09763296693563461}
+{"call": 32742, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CC[C@H](Cc2ccccc2)C1", "score": -1.1960527896881104, "best_so_far": 0.09763296693563461}
+{"call": 32743, "smiles": "O=C(Nc1nc2ccccc2n1-c1ccccc1)c1ccco1", "score": -1.0923340320587158, "best_so_far": 0.09763296693563461}
+{"call": 32744, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2nc(O)[nH]c2c1", "score": -0.9680283665657043, "best_so_far": 0.09763296693563461}
+{"call": 32745, "smiles": "O=C(C[C@H](O)c1ccc(Br)cc1)NCc1ccc(F)cc1", "score": -1.4383713006973267, "best_so_far": 0.09763296693563461}
+{"call": 32746, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.15575110912323, "best_so_far": 0.09763296693563461}
+{"call": 32747, "smiles": "Cc1cc(F)ccc1-c1ccc(C(=O)NC(C)(C)C)cc1", "score": -1.0837101936340332, "best_so_far": 0.09763296693563461}
+{"call": 32748, "smiles": "Fc1ccc(OCc2ccccc2)cc1", "score": -1.7760593891143799, "best_so_far": 0.09763296693563461}
+{"call": 32749, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(Cl)c3)cc2o1", "score": -1.0226876735687256, "best_so_far": 0.09763296693563461}
+{"call": 32750, "smiles": "O=C(N[C@H]1CC12CCCCC2)N1CCC(c2ccccc2)CC1", "score": -1.2962127923965454, "best_so_far": 0.09763296693563461}
+{"call": 32751, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.115128755569458, "best_so_far": 0.09763296693563461}
+{"call": 32752, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCOC[C@H]2c2ccccc2F)cn1", "score": -0.9914687275886536, "best_so_far": 0.09763296693563461}
+{"call": 32753, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0861634016036987, "best_so_far": 0.09763296693563461}
+{"call": 32754, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.9542396068572998, "best_so_far": 0.09763296693563461}
+{"call": 32755, "smiles": "COc1ccc(CNC(=O)c2cc(C)[nH]n2)cc1", "score": -1.576428771018982, "best_so_far": 0.09763296693563461}
+{"call": 32756, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8222022652626038, "best_so_far": 0.09763296693563461}
+{"call": 32757, "smiles": "CCc1ccc(CCC(=O)Nc2ccc(F)cc2C)cc1", "score": -1.4479683637619019, "best_so_far": 0.09763296693563461}
+{"call": 32758, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCC[C@H]2c2ccccc2)c(O)c1", "score": -1.0969476699829102, "best_so_far": 0.09763296693563461}
+{"call": 32759, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9789667725563049, "best_so_far": 0.09763296693563461}
+{"call": 32760, "smiles": "Cc1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1", "score": -1.2315685749053955, "best_so_far": 0.09763296693563461}
+{"call": 32761, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.3861593008041382, "best_so_far": 0.09763296693563461}
+{"call": 32762, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.0283277034759521, "best_so_far": 0.09763296693563461}
+{"call": 32763, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8753650188446045, "best_so_far": 0.09763296693563461}
+{"call": 32764, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(F)c2)n[nH]1", "score": -1.2275410890579224, "best_so_far": 0.09763296693563461}
+{"call": 32765, "smiles": "COc1ccccc1NC(=O)C[NH+]1CCC2(CCC2)CC1", "score": -1.5577853918075562, "best_so_far": 0.09763296693563461}
+{"call": 32766, "smiles": "CC1CC[NH+](CC2CCN(C(=O)c3ccccc3O)CC2)CC1", "score": -1.146317958831787, "best_so_far": 0.09763296693563461}
+{"call": 32767, "smiles": "O=C(NCCCO)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.6048966646194458, "best_so_far": 0.09763296693563461}
+{"call": 32768, "smiles": "Cc1nc(CNC(=O)Nc2ccccc2F)cs1", "score": -1.2635185718536377, "best_so_far": 0.09763296693563461}
+{"call": 32769, "smiles": "O=C(Cc1ccccc1)N1CCNCC1", "score": -1.7721344232559204, "best_so_far": 0.09763296693563461}
+{"call": 32770, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.9010187387466431, "best_so_far": 0.09763296693563461}
+{"call": 32771, "smiles": "CN(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1", "score": -1.403451919555664, "best_so_far": 0.09763296693563461}
+{"call": 32772, "smiles": "COc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.4095311164855957, "best_so_far": 0.09763296693563461}
+{"call": 32773, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.299817681312561, "best_so_far": 0.09763296693563461}
+{"call": 32774, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.112477421760559, "best_so_far": 0.09763296693563461}
+{"call": 32775, "smiles": "Nc1ccc(-c2ccc(NCc3ccc(F)cc3)cc2)cc1", "score": -1.2531805038452148, "best_so_far": 0.09763296693563461}
+{"call": 32776, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.179195523262024, "best_so_far": 0.09763296693563461}
+{"call": 32777, "smiles": "CCc1ccc(NC(=O)c2ccc3c(c2)CC(C)O3)cc1", "score": -1.2478818893432617, "best_so_far": 0.09763296693563461}
+{"call": 32778, "smiles": "NC(=O)CCCC(=O)NCc1ccc(N2CCCCC2)cc1", "score": -1.5214378833770752, "best_so_far": 0.09763296693563461}
+{"call": 32779, "smiles": "O=C(Nc1cc(Cl)ccc1Br)c1ccc(-c2ccccc2)cc1", "score": -0.8776095509529114, "best_so_far": 0.09763296693563461}
+{"call": 32780, "smiles": "O=C(O)c1ccc(OCC(=O)c2ccc(F)cc2)cc1", "score": -1.5231989622116089, "best_so_far": 0.09763296693563461}
+{"call": 32781, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccc2)cc1", "score": -1.5251810550689697, "best_so_far": 0.09763296693563461}
+{"call": 32782, "smiles": "O=C(N[C@@H]1CC1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.905484676361084, "best_so_far": 0.09763296693563461}
+{"call": 32783, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)on2)n1", "score": -1.0425223112106323, "best_so_far": 0.09763296693563461}
+{"call": 32784, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CC[C@H](C4CC[NH2+]CC4)C3)cc2)cc1", "score": -0.87429279088974, "best_so_far": 0.09763296693563461}
+{"call": 32785, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)cc1", "score": -1.0977318286895752, "best_so_far": 0.09763296693563461}
+{"call": 32786, "smiles": "Cc1ccc(C2CCCCC2NCc2ccc(F)cc2)cc1", "score": -1.1656949520111084, "best_so_far": 0.09763296693563461}
+{"call": 32787, "smiles": "Fc1ccc(-c2nccc(NCc3ccc(I)cc3)n2)cc1", "score": -0.86176997423172, "best_so_far": 0.09763296693563461}
+{"call": 32788, "smiles": "Cc1ccc(CNC(=O)C[C@@H]([NH3+])c2ccc(F)cc2)cc1", "score": -1.523704171180725, "best_so_far": 0.09763296693563461}
+{"call": 32789, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Br", "score": -0.8732055425643921, "best_so_far": 0.09763296693563461}
+{"call": 32790, "smiles": "O=C(NC1CCN(c2ncccc2F)CC1)c1ccc(Cl)cc1", "score": -0.7963559627532959, "best_so_far": 0.09763296693563461}
+{"call": 32791, "smiles": "O=C(N[C@@H]1C[NH2+]CC[C@@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.8203454613685608, "best_so_far": 0.09763296693563461}
+{"call": 32792, "smiles": "Cc1cccc(N2CCN(C(=O)Nc3ccccc3F)CC2)c1", "score": -1.0564749240875244, "best_so_far": 0.09763296693563461}
+{"call": 32793, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(I)cc1", "score": -1.176060676574707, "best_so_far": 0.09763296693563461}
+{"call": 32794, "smiles": "Cc1ccc(NC(=O)Nc2ccc3oc(C)nc3c2)cc1", "score": -1.345264196395874, "best_so_far": 0.09763296693563461}
+{"call": 32795, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.3905279636383057, "best_so_far": 0.09763296693563461}
+{"call": 32796, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.2324565649032593, "best_so_far": 0.09763296693563461}
+{"call": 32797, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3Cl)C2)cc1", "score": -0.9726320505142212, "best_so_far": 0.09763296693563461}
+{"call": 32798, "smiles": "O=C(NC1CC(O)C1)N1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.2541046142578125, "best_so_far": 0.09763296693563461}
+{"call": 32799, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cc1", "score": -1.1047627925872803, "best_so_far": 0.09763296693563461}
+{"call": 32800, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1360406875610352, "best_so_far": 0.09763296693563461}
+{"call": 32801, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.9188023209571838, "best_so_far": 0.09763296693563461}
+{"call": 32802, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccn3)CC2)c(F)c1", "score": -0.9317995309829712, "best_so_far": 0.09763296693563461}
+{"call": 32803, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8961338996887207, "best_so_far": 0.09763296693563461}
+{"call": 32804, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975829482078552, "best_so_far": 0.09763296693563461}
+{"call": 32805, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1)c1ccccc1O", "score": -0.9532145857810974, "best_so_far": 0.09763296693563461}
+{"call": 32806, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.9415424466133118, "best_so_far": 0.09763296693563461}
+{"call": 32807, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.073202133178711, "best_so_far": 0.09763296693563461}
+{"call": 32808, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9535983800888062, "best_so_far": 0.09763296693563461}
+{"call": 32809, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1203850507736206, "best_so_far": 0.09763296693563461}
+{"call": 32810, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.518588900566101, "best_so_far": 0.09763296693563461}
+{"call": 32811, "smiles": "Cc1ccc(C2(NCc3ccc(F)cc3)CCOCC2)cc1", "score": -1.5022656917572021, "best_so_far": 0.09763296693563461}
+{"call": 32812, "smiles": "Cc1ccc(OCc2nnc(-c3ccc(Cl)cc3)n2N)cc1", "score": -0.9256717562675476, "best_so_far": 0.09763296693563461}
+{"call": 32813, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@@H](c2ccccc2)C1", "score": -0.8394883275032043, "best_so_far": 0.09763296693563461}
+{"call": 32814, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.0913400650024414, "best_so_far": 0.09763296693563461}
+{"call": 32815, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9449950456619263, "best_so_far": 0.09763296693563461}
+{"call": 32816, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -1.020614504814148, "best_so_far": 0.09763296693563461}
+{"call": 32817, "smiles": "Cc1ccc([C@H]2CO[C@H](C)CN2C(=O)c2ccc(F)c(F)c2)cc1", "score": -0.7299846410751343, "best_so_far": 0.09763296693563461}
+{"call": 32818, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.1899176836013794, "best_so_far": 0.09763296693563461}
+{"call": 32819, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4n3)CC2)cc1", "score": -0.5250030159950256, "best_so_far": 0.09763296693563461}
+{"call": 32820, "smiles": "Cc1ccc(C(=O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.538872241973877, "best_so_far": 0.09763296693563461}
+{"call": 32821, "smiles": "Nc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.045997142791748, "best_so_far": 0.09763296693563461}
+{"call": 32822, "smiles": "N=C(O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1", "score": -1.5364360809326172, "best_so_far": 0.09763296693563461}
+{"call": 32823, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.15301513671875, "best_so_far": 0.09763296693563461}
+{"call": 32824, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ncccc3Br)cc2)CC1", "score": -0.8563103079795837, "best_so_far": 0.09763296693563461}
+{"call": 32825, "smiles": "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.7072641849517822, "best_so_far": 0.09763296693563461}
+{"call": 32826, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274174690246582, "best_so_far": 0.09763296693563461}
+{"call": 32827, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289196252822876, "best_so_far": 0.09763296693563461}
+{"call": 32828, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6657622456550598, "best_so_far": 0.09763296693563461}
+{"call": 32829, "smiles": "Cc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2246843576431274, "best_so_far": 0.09763296693563461}
+{"call": 32830, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7805917263031006, "best_so_far": 0.09763296693563461}
+{"call": 32831, "smiles": "CC1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1", "score": -1.1357507705688477, "best_so_far": 0.09763296693563461}
+{"call": 32832, "smiles": "Cc1cc(NC(=O)c2ccc(-c3noc(C)n3)cc2)on1", "score": -1.2793793678283691, "best_so_far": 0.09763296693563461}
+{"call": 32833, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.592856228351593, "best_so_far": 0.09763296693563461}
+{"call": 32834, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4ncc(C)nc34)CC2)cc1", "score": -0.546145498752594, "best_so_far": 0.09763296693563461}
+{"call": 32835, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6252422332763672, "best_so_far": 0.09763296693563461}
+{"call": 32836, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4ccccc34)CC2)cc1", "score": -0.6379299759864807, "best_so_far": 0.09763296693563461}
+{"call": 32837, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274282574653625, "best_so_far": 0.09763296693563461}
+{"call": 32838, "smiles": "O=C(Cc1ccc(O)c(O)c1)N1CCNCC1", "score": -1.6198091506958008, "best_so_far": 0.09763296693563461}
+{"call": 32839, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6606277227401733, "best_so_far": 0.09763296693563461}
+{"call": 32840, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7640050649642944, "best_so_far": 0.09763296693563461}
+{"call": 32841, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8527048230171204, "best_so_far": 0.09763296693563461}
+{"call": 32842, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339413166046143, "best_so_far": 0.09763296693563461}
+{"call": 32843, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.7957460284233093, "best_so_far": 0.09763296693563461}
+{"call": 32844, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8735677003860474, "best_so_far": 0.09763296693563461}
+{"call": 32845, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289121150970459, "best_so_far": 0.09763296693563461}
+{"call": 32846, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6551714539527893, "best_so_far": 0.09763296693563461}
+{"call": 32847, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1C", "score": -0.791982889175415, "best_so_far": 0.09763296693563461}
+{"call": 32848, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(O)cc3)CC2)ccc1N", "score": -0.9263195991516113, "best_so_far": 0.09763296693563461}
+{"call": 32849, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.7998219728469849, "best_so_far": 0.09763296693563461}
+{"call": 32850, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N", "score": -0.9037654399871826, "best_so_far": 0.09763296693563461}
+{"call": 32851, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274284958839417, "best_so_far": 0.09763296693563461}
+{"call": 32852, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.664283812046051, "best_so_far": 0.09763296693563461}
+{"call": 32853, "smiles": "Cc1ccc([C@@H]2CO[C@@H](C)CN2C(=O)c2ccc(F)c(O)c2)cc1", "score": -0.8122488260269165, "best_so_far": 0.09763296693563461}
+{"call": 32854, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c(F)c3)C[C@@H]2C)cc1", "score": -0.5478959679603577, "best_so_far": 0.09763296693563461}
+{"call": 32855, "smiles": "Cc1ccc([C@@H]2CN(C(=O)c3ccc(Cl)c(Cl)c3)C[C@H](C)O2)cc1", "score": -0.6756436824798584, "best_so_far": 0.09763296693563461}
+{"call": 32856, "smiles": "Cc1ccc([C@H]2C[NH+](C)CCN2C(=O)c2ccc(F)c(F)c2)cc1", "score": -0.6041858196258545, "best_so_far": 0.09763296693563461}
+{"call": 32857, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7786250114440918, "best_so_far": 0.09763296693563461}
+{"call": 32858, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8034132719039917, "best_so_far": 0.09763296693563461}
+{"call": 32859, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "score": -1.075583815574646, "best_so_far": 0.09763296693563461}
+{"call": 32860, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7077062726020813, "best_so_far": 0.09763296693563461}
+{"call": 32861, "smiles": "O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -0.9680081009864807, "best_so_far": 0.09763296693563461}
+{"call": 32862, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@H]1CCCN(c2ccccc2)C1", "score": -0.8929014801979065, "best_so_far": 0.09763296693563461}
+{"call": 32863, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9552910327911377, "best_so_far": 0.09763296693563461}
+{"call": 32864, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c(Cl)c1", "score": -0.9793081879615784, "best_so_far": 0.09763296693563461}
+{"call": 32865, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9990146160125732, "best_so_far": 0.09763296693563461}
+{"call": 32866, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46181750297546387, "best_so_far": 0.09763296693563461}
+{"call": 32867, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@H]3CCCC[C@H]3O)CC2)cc1", "score": -1.1361995935440063, "best_so_far": 0.09763296693563461}
+{"call": 32868, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(I)cc1", "score": -1.4998031854629517, "best_so_far": 0.09763296693563461}
+{"call": 32869, "smiles": "CCN1CC[NH+]([C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1", "score": -0.916713535785675, "best_so_far": 0.09763296693563461}
+{"call": 32870, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0847961902618408, "best_so_far": 0.09763296693563461}
+{"call": 32871, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2cccc(Br)c2)C1", "score": -0.9755858182907104, "best_so_far": 0.09763296693563461}
+{"call": 32872, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)no1", "score": -1.304027795791626, "best_so_far": 0.09763296693563461}
+{"call": 32873, "smiles": "Cn1cc(CC(=O)N[C@@H]2CC[NH+](C3CCCCC3)C2)cn1", "score": -1.3662528991699219, "best_so_far": 0.09763296693563461}
+{"call": 32874, "smiles": "CC1(C)CC(C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1", "score": -1.5066182613372803, "best_so_far": 0.09763296693563461}
+{"call": 32875, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)o1", "score": -1.3045812845230103, "best_so_far": 0.09763296693563461}
+{"call": 32876, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(Br)cn1", "score": -1.5040324926376343, "best_so_far": 0.09763296693563461}
+{"call": 32877, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(Br)cc2O)CC1", "score": -1.0622271299362183, "best_so_far": 0.09763296693563461}
+{"call": 32878, "smiles": "CC(C)C(N)C(=O)c1ccc(OCc2ccccc2)cc1", "score": -1.4473024606704712, "best_so_far": 0.09763296693563461}
+{"call": 32879, "smiles": "O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.4056483507156372, "best_so_far": 0.09763296693563461}
+{"call": 32880, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(N)c2)CC1", "score": -1.0717545747756958, "best_so_far": 0.09763296693563461}
+{"call": 32881, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4293854236602783, "best_so_far": 0.09763296693563461}
+{"call": 32882, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0308618545532227, "best_so_far": 0.09763296693563461}
+{"call": 32883, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@@H]1c1ccc(F)cc1)c1ccccc1O", "score": -0.9996739625930786, "best_so_far": 0.09763296693563461}
+{"call": 32884, "smiles": "COc1ccccc1CNC(=O)c1csc(Br)c1", "score": -1.3973746299743652, "best_so_far": 0.09763296693563461}
+{"call": 32885, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8617343306541443, "best_so_far": 0.09763296693563461}
+{"call": 32886, "smiles": "Brc1ccc(C[NH+]2CCC(Nc3ccc(Br)cn3)CC2)cc1", "score": -0.9485065937042236, "best_so_far": 0.09763296693563461}
+{"call": 32887, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(I)cc3)CC2)cc1", "score": -1.2971513271331787, "best_so_far": 0.09763296693563461}
+{"call": 32888, "smiles": "C[NH+]1CCC(NC(=O)NCC[C@H]2CCOC2)CC1", "score": -1.6660927534103394, "best_so_far": 0.09763296693563461}
+{"call": 32889, "smiles": "Cc1ccc(NC(=O)CCOc2ccc(Br)cc2)c(F)c1", "score": -1.2300963401794434, "best_so_far": 0.09763296693563461}
+{"call": 32890, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.7598251104354858, "best_so_far": 0.09763296693563461}
+{"call": 32891, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.1064385175704956, "best_so_far": 0.09763296693563461}
+{"call": 32892, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2nc(O)[nH]c2c1", "score": -1.0753042697906494, "best_so_far": 0.09763296693563461}
+{"call": 32893, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1", "score": -1.1834455728530884, "best_so_far": 0.09763296693563461}
+{"call": 32894, "smiles": "Cc1nc(CC(=O)NCc2ccc(C)c(Br)c2)cs1", "score": -0.9930378198623657, "best_so_far": 0.09763296693563461}
+{"call": 32895, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Br)cc1", "score": -1.042927622795105, "best_so_far": 0.09763296693563461}
+{"call": 32896, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1008237600326538, "best_so_far": 0.09763296693563461}
+{"call": 32897, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0901988744735718, "best_so_far": 0.09763296693563461}
+{"call": 32898, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.2982630729675293, "best_so_far": 0.09763296693563461}
+{"call": 32899, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.891977846622467, "best_so_far": 0.09763296693563461}
+{"call": 32900, "smiles": "CC[NH+]1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.9894340634346008, "best_so_far": 0.09763296693563461}
+{"call": 32901, "smiles": "CC(C)(CC(=O)O)C(=O)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -1.1102911233901978, "best_so_far": 0.09763296693563461}
+{"call": 32902, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.1408300399780273, "best_so_far": 0.09763296693563461}
+{"call": 32903, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8854902386665344, "best_so_far": 0.09763296693563461}
+{"call": 32904, "smiles": "O=[N+]([O-])c1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.8892754316329956, "best_so_far": 0.09763296693563461}
+{"call": 32905, "smiles": "O=C(Nc1cc(Cl)ccc1Cl)N1CCC[C@H](C2CCOCC2)C1", "score": -0.7701234817504883, "best_so_far": 0.09763296693563461}
+{"call": 32906, "smiles": "O=C([C@@H]1CCC[NH+](Cc2ccc(F)cc2F)C1)N1CCOCC1", "score": -1.0708156824111938, "best_so_far": 0.09763296693563461}
+{"call": 32907, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.7624141573905945, "best_so_far": 0.09763296693563461}
+{"call": 32908, "smiles": "O=C(Nc1cc(F)ccc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7470346093177795, "best_so_far": 0.09763296693563461}
+{"call": 32909, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc(O)c4cccnc34)CC2)cc1", "score": -0.6637880206108093, "best_so_far": 0.09763296693563461}
+{"call": 32910, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1304495334625244, "best_so_far": 0.09763296693563461}
+{"call": 32911, "smiles": "Cc1ccc(-c2ccccc2C(=O)N2CCC[C@H](C[NH3+])C2)cc1", "score": -1.0615925788879395, "best_so_far": 0.09763296693563461}
+{"call": 32912, "smiles": "CS(=O)(=O)C1CCC[C@@H](C(=O)N2CCC(c3ccccc3)CC2)C1", "score": -1.0847413539886475, "best_so_far": 0.09763296693563461}
+{"call": 32913, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2s1", "score": -0.7695826292037964, "best_so_far": 0.09763296693563461}
+{"call": 32914, "smiles": "CC[C@@H](F)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2580573558807373, "best_so_far": 0.09763296693563461}
+{"call": 32915, "smiles": "Cc1ccc(CNC2CCCCC2c2ccc(F)cc2)cc1", "score": -1.1570132970809937, "best_so_far": 0.09763296693563461}
+{"call": 32916, "smiles": "Nn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "score": -0.739302396774292, "best_so_far": 0.09763296693563461}
+{"call": 32917, "smiles": "Cc1nc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)co1", "score": -1.239097237586975, "best_so_far": 0.09763296693563461}
+{"call": 32918, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)C1(c2ccc(Cl)cc2)CCCCC1", "score": -1.0273133516311646, "best_so_far": 0.09763296693563461}
+{"call": 32919, "smiles": "Cc1ccc(-n2cc(NC(=O)[C@H]3CC34CCC4)cn2)cc1", "score": -1.2220268249511719, "best_so_far": 0.09763296693563461}
+{"call": 32920, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)N1CCCCCC1", "score": -1.1955746412277222, "best_so_far": 0.09763296693563461}
+{"call": 32921, "smiles": "Cc1ccc(CC(=O)N[C@H]2CCO[C@H]2c2ccccc2)s1", "score": -1.4604662656784058, "best_so_far": 0.09763296693563461}
+{"call": 32922, "smiles": "O=C(CCc1noc(-c2ccccc2)n1)NC1CCCCCC1", "score": -1.4993467330932617, "best_so_far": 0.09763296693563461}
+{"call": 32923, "smiles": "O=C(Cc1ccc[nH]1)Nc1nc(-c2ccc(F)cc2)cs1", "score": -1.2900536060333252, "best_so_far": 0.09763296693563461}
+{"call": 32924, "smiles": "Cn1cc(CC(=O)Nc2ccn(-c3ccccc3)n2)cn1", "score": -1.4177453517913818, "best_so_far": 0.09763296693563461}
+{"call": 32925, "smiles": "c1ccc(-c2nc(N3CCC(Nc4ccccn4)CC3)no2)cc1", "score": -1.1089674234390259, "best_so_far": 0.09763296693563461}
+{"call": 32926, "smiles": "Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2C)cc1", "score": -1.2212592363357544, "best_so_far": 0.09763296693563461}
+{"call": 32927, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCN(c2cccc(F)c2)CC1", "score": -1.0492104291915894, "best_so_far": 0.09763296693563461}
+{"call": 32928, "smiles": "O=C(Cn1cccn1)Nc1nc(-c2ccc(Cl)cc2)cs1", "score": -1.0402719974517822, "best_so_far": 0.09763296693563461}
+{"call": 32929, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0734018087387085, "best_so_far": 0.09763296693563461}
+{"call": 32930, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.016233205795288, "best_so_far": 0.09763296693563461}
+{"call": 32931, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.1443634033203125, "best_so_far": 0.09763296693563461}
+{"call": 32932, "smiles": "O=C(c1ccccc1S)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.086173176765442, "best_so_far": 0.09763296693563461}
+{"call": 32933, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.2331904172897339, "best_so_far": 0.09763296693563461}
+{"call": 32934, "smiles": "Clc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.0621305704116821, "best_so_far": 0.09763296693563461}
+{"call": 32935, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.4403231143951416, "best_so_far": 0.09763296693563461}
+{"call": 32936, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cn2)cc1", "score": -1.0372645854949951, "best_so_far": 0.09763296693563461}
+{"call": 32937, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.160424828529358, "best_so_far": 0.09763296693563461}
+{"call": 32938, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC(C2CCCCC2)CC1", "score": -0.8236998915672302, "best_so_far": 0.09763296693563461}
+{"call": 32939, "smiles": "C[C@H]1CN(C(=O)N[C@H]2CCC[NH+](C3CCCCC3)C2)CCCO1", "score": -1.3391214609146118, "best_so_far": 0.09763296693563461}
+{"call": 32940, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)C1CCCCC1", "score": -1.0344942808151245, "best_so_far": 0.09763296693563461}
+{"call": 32941, "smiles": "O=C(NC1C[NH+](C2CCCCC2)C1)[C@H]1CCCc2cn[nH]c2C1", "score": -0.9961763620376587, "best_so_far": 0.09763296693563461}
+{"call": 32942, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCC[NH+](C3CCCCC3)C2)c(C)c1", "score": -1.0554033517837524, "best_so_far": 0.09763296693563461}
+{"call": 32943, "smiles": "O=C1CCC[C@@H](NC(=O)N2CC[NH+](C3CCCCC3)CC2)C1", "score": -1.2593889236450195, "best_so_far": 0.09763296693563461}
+{"call": 32944, "smiles": "CC(C)[C@@H](C)C(=O)N1CCC(NC(=O)C2CCCCC2)CC1", "score": -1.0404528379440308, "best_so_far": 0.09763296693563461}
+{"call": 32945, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(Br)cc2)C1", "score": -1.2400052547454834, "best_so_far": 0.09763296693563461}
+{"call": 32946, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2o1", "score": -1.1975983381271362, "best_so_far": 0.09763296693563461}
+{"call": 32947, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.311160922050476, "best_so_far": 0.09763296693563461}
+{"call": 32948, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(C)cc3o2)cc1", "score": -1.2564889192581177, "best_so_far": 0.09763296693563461}
+{"call": 32949, "smiles": "Cc1cccc(NC(=O)N2CCC[NH+](C3CCOCC3)CC2)c1", "score": -1.4086012840270996, "best_so_far": 0.09763296693563461}
+{"call": 32950, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CCC[C@H]([NH+]2CCOCC2)C1", "score": -0.8747689127922058, "best_so_far": 0.09763296693563461}
+{"call": 32951, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC[C@H]([NH+]2CCOCC2)C1", "score": -0.9791513085365295, "best_so_far": 0.09763296693563461}
+{"call": 32952, "smiles": "O=C(Nc1cc(O)ccc1F)C1CCC([NH+]2CCOCC2)CC1", "score": -1.0734342336654663, "best_so_far": 0.09763296693563461}
+{"call": 32953, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.1380192041397095, "best_so_far": 0.09763296693563461}
+{"call": 32954, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.015669584274292, "best_so_far": 0.09763296693563461}
+{"call": 32955, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9304272532463074, "best_so_far": 0.09763296693563461}
+{"call": 32956, "smiles": "Nc1ccccc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -0.9144268035888672, "best_so_far": 0.09763296693563461}
+{"call": 32957, "smiles": "Cc1cc(CN2CCN(c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-]", "score": -0.9066587686538696, "best_so_far": 0.09763296693563461}
+{"call": 32958, "smiles": "NS(=O)(=O)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)s1", "score": -1.0041357278823853, "best_so_far": 0.09763296693563461}
+{"call": 32959, "smiles": "NS(=O)(=O)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.994855523109436, "best_so_far": 0.09763296693563461}
+{"call": 32960, "smiles": "Fc1ccc(N2CCN(Cc3nc4c(ccc5ccccc54)s3)CC2)cc1", "score": -0.3663935959339142, "best_so_far": 0.09763296693563461}
+{"call": 32961, "smiles": "CN1CCN(c2ccc(F)cc2)CC1", "score": -1.7480080127716064, "best_so_far": 0.09763296693563461}
+{"call": 32962, "smiles": "CN1CCN(c2ccc(F)cc2)CC1", "score": -1.7285287380218506, "best_so_far": 0.09763296693563461}
+{"call": 32963, "smiles": "O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)nc2ccccc2c1", "score": -0.6933180689811707, "best_so_far": 0.09763296693563461}
+{"call": 32964, "smiles": "Fc1ccc(N2CCN(Cc3ccc4oc5ccccc5c4c3)CC2)cc1", "score": -0.6788201928138733, "best_so_far": 0.09763296693563461}
+{"call": 32965, "smiles": "Cc1ccc(NC(=O)N2CCC(C3CCCCC3)CC2)c([Si])c1", "score": -0.9712575078010559, "best_so_far": 0.09763296693563461}
+{"call": 32966, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC(C2CCCCC2)CC1", "score": -0.7186959981918335, "best_so_far": 0.09763296693563461}
+{"call": 32967, "smiles": "O=C(Nc1cc(O)ccc1F)N1CCC(C2CCCCC2)CC1", "score": -1.0574419498443604, "best_so_far": 0.09763296693563461}
+{"call": 32968, "smiles": "Cc1ccc(NC(=O)N2CCC(C3CCCCC3)CC2)c(C)c1", "score": -1.0958353281021118, "best_so_far": 0.09763296693563461}
+{"call": 32969, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCOCC3)C2)c(F)c1", "score": -1.1805062294006348, "best_so_far": 0.09763296693563461}
+{"call": 32970, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC[C@H]([NH+]2CCOCC2)C1", "score": -0.9294034242630005, "best_so_far": 0.09763296693563461}
+{"call": 32971, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@H]([NH+]2CCOCC2)C1", "score": -0.9081339240074158, "best_so_far": 0.09763296693563461}
+{"call": 32972, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@H]([NH+]2CCOCC2)C1", "score": -0.9195326566696167, "best_so_far": 0.09763296693563461}
+{"call": 32973, "smiles": "O=C1Cc2cc(CN3CCN(c4ccc(F)cc4)CC3)ccc2N1", "score": -0.8522717356681824, "best_so_far": 0.09763296693563461}
+{"call": 32974, "smiles": "NS(=O)(=O)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.9930002093315125, "best_so_far": 0.09763296693563461}
+{"call": 32975, "smiles": "NS(=O)(=O)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.9982239007949829, "best_so_far": 0.09763296693563461}
+{"call": 32976, "smiles": "O=C1Cc2cc(CN3CCN(c4ccc(F)cc4)CC3)ccc2N1", "score": -0.880507230758667, "best_so_far": 0.09763296693563461}
+{"call": 32977, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2O)CC1", "score": -1.018258810043335, "best_so_far": 0.09763296693563461}
+{"call": 32978, "smiles": "Cc1cccnc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -0.9570264220237732, "best_so_far": 0.09763296693563461}
+{"call": 32979, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(N2CCCC2=O)CC1", "score": -1.0665427446365356, "best_so_far": 0.09763296693563461}
+{"call": 32980, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ncccc2F)CC1", "score": -0.8911178112030029, "best_so_far": 0.09763296693563461}
+{"call": 32981, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.01078462600708, "best_so_far": 0.09763296693563461}
+{"call": 32982, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8454430103302002, "best_so_far": 0.09763296693563461}
+{"call": 32983, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0364761352539062, "best_so_far": 0.09763296693563461}
+{"call": 32984, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0301705598831177, "best_so_far": 0.09763296693563461}
+{"call": 32985, "smiles": "Cc1ccc(N)cc1NC(=O)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -1.0884482860565186, "best_so_far": 0.09763296693563461}
+{"call": 32986, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -0.9749330282211304, "best_so_far": 0.09763296693563461}
+{"call": 32987, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -0.9680504202842712, "best_so_far": 0.09763296693563461}
+{"call": 32988, "smiles": "Cc1ccc(F)c(NC(=O)[C@@H]2CCC[NH+](C3CCOCC3)C2)c1", "score": -1.0492907762527466, "best_so_far": 0.09763296693563461}
+{"call": 32989, "smiles": "O=C1Cc2cc(CN3CCN(c4ccc(F)cc4)CC3)ccc2N1", "score": -0.8837265968322754, "best_so_far": 0.09763296693563461}
+{"call": 32990, "smiles": "Cc1cc(CN2CCN(c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-]", "score": -0.8846698999404907, "best_so_far": 0.09763296693563461}
+{"call": 32991, "smiles": "Nc1cc(CN2CCN(c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-]", "score": -0.9635516405105591, "best_so_far": 0.09763296693563461}
+{"call": 32992, "smiles": "CS(=O)(=O)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)s1", "score": -1.0374891757965088, "best_so_far": 0.09763296693563461}
+{"call": 32993, "smiles": "Nc1cccc(C(=O)NC2(c3ccc(F)cc3)CCC2)c1", "score": -1.2486237287521362, "best_so_far": 0.09763296693563461}
+{"call": 32994, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.7364381551742554, "best_so_far": 0.09763296693563461}
+{"call": 32995, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(Cl)cc2o1", "score": -1.152617335319519, "best_so_far": 0.09763296693563461}
+{"call": 32996, "smiles": "O=C(CCc1ccccc1)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -1.4962353706359863, "best_so_far": 0.09763296693563461}
+{"call": 32997, "smiles": "COc1ccc(C[NH+]2CCN(C(=O)C(C)(C)O)CC2)cc1", "score": -1.5274168252944946, "best_so_far": 0.09763296693563461}
+{"call": 32998, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1603634357452393, "best_so_far": 0.09763296693563461}
+{"call": 32999, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0687047243118286, "best_so_far": 0.09763296693563461}
+{"call": 33000, "smiles": "Nc1ccccc1C1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -0.995027482509613, "best_so_far": 0.09763296693563461}
+{"call": 33001, "smiles": "Cc1ccc(N2CC[NH+](Cc3nc(C(C)C)no3)CC2)cc1", "score": -1.0458691120147705, "best_so_far": 0.09763296693563461}
+{"call": 33002, "smiles": "O=C(NCC(=O)N1CCc2ccccc2C1)C1CCCCC1", "score": -1.3603947162628174, "best_so_far": 0.09763296693563461}
+{"call": 33003, "smiles": "O=C(c1ccc(Br)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -0.9279024600982666, "best_so_far": 0.09763296693563461}
+{"call": 33004, "smiles": "O=C(Nc1ccccc1)c1ccc(N2CC[C@H](O)C2=O)cc1", "score": -1.3186439275741577, "best_so_far": 0.09763296693563461}
+{"call": 33005, "smiles": "O=C(NC[C@@H](O)c1ccc(F)cc1)c1ccc(F)c(F)c1", "score": -1.1039221286773682, "best_so_far": 0.09763296693563461}
+{"call": 33006, "smiles": "c1ccc(-c2nc(C[NH+]3CCC(c4ccccc4)CC3)no2)cc1", "score": -1.2078379392623901, "best_so_far": 0.09763296693563461}
+{"call": 33007, "smiles": "C[C@@H]1CN(C(=O)c2cc(C[NH+]3CCCC3)no2)C[C@@H](C)O1", "score": -1.5204811096191406, "best_so_far": 0.09763296693563461}
+{"call": 33008, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@H](c3ccccc3)C2)c(C)n1", "score": -0.9284883141517639, "best_so_far": 0.09763296693563461}
+{"call": 33009, "smiles": "Cc1nnc(NC(=O)N2CCCC(c3csc(C)n3)C2)o1", "score": -0.9516923427581787, "best_so_far": 0.09763296693563461}
+{"call": 33010, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.208033561706543, "best_so_far": 0.09763296693563461}
+{"call": 33011, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1983908414840698, "best_so_far": 0.09763296693563461}
+{"call": 33012, "smiles": "CCC(CC)C(=O)N1CCCCC1", "score": -1.7890286445617676, "best_so_far": 0.09763296693563461}
+{"call": 33013, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.1868979930877686, "best_so_far": 0.09763296693563461}
+{"call": 33014, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -0.964328408241272, "best_so_far": 0.09763296693563461}
+{"call": 33015, "smiles": "CN1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "score": -1.1353970766067505, "best_so_far": 0.09763296693563461}
+{"call": 33016, "smiles": "O=C(CCCc1ccc(Cl)cc1)NCc1ccc(Br)nc1", "score": -1.183367371559143, "best_so_far": 0.09763296693563461}
+{"call": 33017, "smiles": "O=C(Nc1ccccc1F)N1CCOC[C@H]1c1ccc(F)cc1", "score": -1.189874291419983, "best_so_far": 0.09763296693563461}
+{"call": 33018, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.9675987362861633, "best_so_far": 0.09763296693563461}
+{"call": 33019, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.0649728775024414, "best_so_far": 0.09763296693563461}
+{"call": 33020, "smiles": "Cc1ccc([C@@H](C)C(=O)NCc2ccc(C)cc2Br)cc1", "score": -0.9480127692222595, "best_so_far": 0.09763296693563461}
+{"call": 33021, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.031201958656311, "best_so_far": 0.09763296693563461}
+{"call": 33022, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccc(F)cc1", "score": -1.0973553657531738, "best_so_far": 0.09763296693563461}
+{"call": 33023, "smiles": "CN(Cc1ccco1)C(=O)Nc1cccc(F)c1", "score": -1.6773232221603394, "best_so_far": 0.09763296693563461}
+{"call": 33024, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.7253590822219849, "best_so_far": 0.09763296693563461}
+{"call": 33025, "smiles": "CC(C)[C@@H](NC(=O)c1ccc(O)cc1)c1ccc(F)cc1", "score": -1.2791450023651123, "best_so_far": 0.09763296693563461}
+{"call": 33026, "smiles": "CCCCC(=O)N1CCC[C@@H](NC(=O)c2ccc(C)cc2)C1", "score": -1.3564693927764893, "best_so_far": 0.09763296693563461}
+{"call": 33027, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.087874412536621, "best_so_far": 0.09763296693563461}
+{"call": 33028, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9280890226364136, "best_so_far": 0.09763296693563461}
+{"call": 33029, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8313225507736206, "best_so_far": 0.09763296693563461}
+{"call": 33030, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)C2=O)cc1", "score": -1.5719687938690186, "best_so_far": 0.09763296693563461}
+{"call": 33031, "smiles": "O=C(c1ccc(O)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.3769429922103882, "best_so_far": 0.09763296693563461}
+{"call": 33032, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.095181941986084, "best_so_far": 0.09763296693563461}
+{"call": 33033, "smiles": "O=C(NCCCF)C1CC[NH+](Cc2ccccc2)CC1", "score": -1.5949304103851318, "best_so_far": 0.09763296693563461}
+{"call": 33034, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -1.0371801853179932, "best_so_far": 0.09763296693563461}
+{"call": 33035, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1497560739517212, "best_so_far": 0.09763296693563461}
+{"call": 33036, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)no1", "score": -1.1018781661987305, "best_so_far": 0.09763296693563461}
+{"call": 33037, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9767027497291565, "best_so_far": 0.09763296693563461}
+{"call": 33038, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccc2)cc1", "score": -1.5248916149139404, "best_so_far": 0.09763296693563461}
+{"call": 33039, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1cccc(O)c1", "score": -1.2511779069900513, "best_so_far": 0.09763296693563461}
+{"call": 33040, "smiles": "CC(=O)Nc1ccc(C(C)=O)cc1", "score": -1.808240294456482, "best_so_far": 0.09763296693563461}
+{"call": 33041, "smiles": "Cc1ccc(CNC(=O)c2cccc3nc(O)ccc23)o1", "score": -1.1094070672988892, "best_so_far": 0.09763296693563461}
+{"call": 33042, "smiles": "Cc1ccc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)s1", "score": -1.1551517248153687, "best_so_far": 0.09763296693563461}
+{"call": 33043, "smiles": "Cc1nc(C(=O)Nc2nnc(-c3ccc(O)cc3)s2)cs1", "score": -0.732008695602417, "best_so_far": 0.09763296693563461}
+{"call": 33044, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(C)s2)nc1", "score": -1.0782681703567505, "best_so_far": 0.09763296693563461}
+{"call": 33045, "smiles": "O=C(c1ccc(O)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.139408826828003, "best_so_far": 0.09763296693563461}
+{"call": 33046, "smiles": "NS(=O)(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3)s2)CC1", "score": -1.0654652118682861, "best_so_far": 0.09763296693563461}
+{"call": 33047, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Br)cc2)no1", "score": -0.9891037940979004, "best_so_far": 0.09763296693563461}
+{"call": 33048, "smiles": "Cc1nc(C(=O)Nc2ccnn2-c2cccc(Cl)c2)cs1", "score": -0.8037837147712708, "best_so_far": 0.09763296693563461}
+{"call": 33049, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1661450862884521, "best_so_far": 0.09763296693563461}
+{"call": 33050, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.501903772354126, "best_so_far": 0.09763296693563461}
+{"call": 33051, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2898106575012207, "best_so_far": 0.09763296693563461}
+{"call": 33052, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CCC[C@@H]2c2ccc(Br)cc2)C1", "score": -1.0069513320922852, "best_so_far": 0.09763296693563461}
+{"call": 33053, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.8707907795906067, "best_so_far": 0.09763296693563461}
+{"call": 33054, "smiles": "Cc1ccc([C@@H]2CCC[C@@H]2NC(=O)c2cc(C)on2)cc1", "score": -1.1685124635696411, "best_so_far": 0.09763296693563461}
+{"call": 33055, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9626824855804443, "best_so_far": 0.09763296693563461}
+{"call": 33056, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Br", "score": -0.9632081389427185, "best_so_far": 0.09763296693563461}
+{"call": 33057, "smiles": "Cc1ccc(NC(=O)c2cc(-c3ccc(C)s3)[nH]n2)cn1", "score": -0.9050436615943909, "best_so_far": 0.09763296693563461}
+{"call": 33058, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "score": -0.8430909514427185, "best_so_far": 0.09763296693563461}
+{"call": 33059, "smiles": "Cc1ncc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.0730990171432495, "best_so_far": 0.09763296693563461}
+{"call": 33060, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3ccc(F)cc3)cs2)s1", "score": -0.8794808983802795, "best_so_far": 0.09763296693563461}
+{"call": 33061, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2cccc(Br)c2)n[nH]1", "score": -1.0030057430267334, "best_so_far": 0.09763296693563461}
+{"call": 33062, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2cccc(Br)c2)no1", "score": -1.0949801206588745, "best_so_far": 0.09763296693563461}
+{"call": 33063, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2cccc(Cl)c2)n[nH]1", "score": -1.0179400444030762, "best_so_far": 0.09763296693563461}
+{"call": 33064, "smiles": "C[C@@H]1CCCN(C(=O)CNC(=O)c2cccc(F)c2)C1", "score": -1.303300380706787, "best_so_far": 0.09763296693563461}
+{"call": 33065, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCO[C@@H](c2ccccc2)C1", "score": -1.3011327981948853, "best_so_far": 0.09763296693563461}
+{"call": 33066, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2458229064941406, "best_so_far": 0.09763296693563461}
+{"call": 33067, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCOC[C@H]1c1ccccc1", "score": -1.1806435585021973, "best_so_far": 0.09763296693563461}
+{"call": 33068, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.2399399280548096, "best_so_far": 0.09763296693563461}
+{"call": 33069, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "score": -1.096003532409668, "best_so_far": 0.09763296693563461}
+{"call": 33070, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9373196959495544, "best_so_far": 0.09763296693563461}
+{"call": 33071, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1285006999969482, "best_so_far": 0.09763296693563461}
+{"call": 33072, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9812222123146057, "best_so_far": 0.09763296693563461}
+{"call": 33073, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.1857887506484985, "best_so_far": 0.09763296693563461}
+{"call": 33074, "smiles": "O=C(NC1CCN(c2ccc(O)cc2)CC1)c1ncccc1Cl", "score": -1.0087125301361084, "best_so_far": 0.09763296693563461}
+{"call": 33075, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9068462252616882, "best_so_far": 0.09763296693563461}
+{"call": 33076, "smiles": "O=C(NC1CCN(c2ccc([O-])cc2)CC1)c1ccc(Br)cc1", "score": -0.9910274147987366, "best_so_far": 0.09763296693563461}
+{"call": 33077, "smiles": "Cc1ccc([C@@H]2CCC[C@H]2NC(=O)c2cc(C)[nH]n2)cc1", "score": -1.0480601787567139, "best_so_far": 0.09763296693563461}
+{"call": 33078, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)n1", "score": -1.026110291481018, "best_so_far": 0.09763296693563461}
+{"call": 33079, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.172904133796692, "best_so_far": 0.09763296693563461}
+{"call": 33080, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565125942230225, "best_so_far": 0.09763296693563461}
+{"call": 33081, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.9379777312278748, "best_so_far": 0.09763296693563461}
+{"call": 33082, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.3413032293319702, "best_so_far": 0.09763296693563461}
+{"call": 33083, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)[nH]1", "score": -1.1456353664398193, "best_so_far": 0.09763296693563461}
+{"call": 33084, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(O)cc2)cn1", "score": -1.220812439918518, "best_so_far": 0.09763296693563461}
+{"call": 33085, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.984948456287384, "best_so_far": 0.09763296693563461}
+{"call": 33086, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8624847531318665, "best_so_far": 0.09763296693563461}
+{"call": 33087, "smiles": "Cc1nnc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)s1", "score": -0.5580682158470154, "best_so_far": 0.09763296693563461}
+{"call": 33088, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(Cl)cc2)cn1", "score": -0.9317986965179443, "best_so_far": 0.09763296693563461}
+{"call": 33089, "smiles": "Cn1cc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cn1", "score": -0.9621064066886902, "best_so_far": 0.09763296693563461}
+{"call": 33090, "smiles": "Cn1ccc(NC(=O)c2csc(-c3ccc(F)cc3)n2)n1", "score": -0.895842969417572, "best_so_far": 0.09763296693563461}
+{"call": 33091, "smiles": "Cn1ccc(NC(=O)c2csc(-c3ccc(F)cc3)n2)n1", "score": -0.9056118726730347, "best_so_far": 0.09763296693563461}
+{"call": 33092, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)o1", "score": -0.9354724287986755, "best_so_far": 0.09763296693563461}
+{"call": 33093, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "score": -0.7873305678367615, "best_so_far": 0.09763296693563461}
+{"call": 33094, "smiles": "Cc1ccc(-c2nsc(NC(=O)c3ccc(C)s3)n2)cc1", "score": -0.9115875959396362, "best_so_far": 0.09763296693563461}
+{"call": 33095, "smiles": "Cc1nc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cs1", "score": -0.6307681202888489, "best_so_far": 0.09763296693563461}
+{"call": 33096, "smiles": "Cc1[nH]c(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c[nH+]1", "score": -0.9389406442642212, "best_so_far": 0.09763296693563461}
+{"call": 33097, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0395629405975342, "best_so_far": 0.09763296693563461}
+{"call": 33098, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1753915548324585, "best_so_far": 0.09763296693563461}
+{"call": 33099, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.2203428745269775, "best_so_far": 0.09763296693563461}
+{"call": 33100, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9663757681846619, "best_so_far": 0.09763296693563461}
+{"call": 33101, "smiles": "Cc1ccc(-c2cc(C(=O)Nc3ccc(N)nc3)no2)s1", "score": -0.9896939992904663, "best_so_far": 0.09763296693563461}
+{"call": 33102, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccc(C)s3)cc2)no1", "score": -1.1508733034133911, "best_so_far": 0.09763296693563461}
+{"call": 33103, "smiles": "Cc1ccc(NC(=O)c2csc(-c3ccc(C)s3)n2)cn1", "score": -0.8131962418556213, "best_so_far": 0.09763296693563461}
+{"call": 33104, "smiles": "Cc1ccc(-c2cc(C(=O)Nc3ccc(N)cc3)n[nH]2)s1", "score": -0.9750146269798279, "best_so_far": 0.09763296693563461}
+{"call": 33105, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccc(C)s3)cc2)n[nH]1", "score": -1.049013614654541, "best_so_far": 0.09763296693563461}
+{"call": 33106, "smiles": "Cc1ccc(-c2cc(C(=O)Nc3ccc([ClH+])cc3)no2)s1", "score": -1.0771950483322144, "best_so_far": 0.09763296693563461}
+{"call": 33107, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccc(C)s3)cc2)ns1", "score": -0.9262058734893799, "best_so_far": 0.09763296693563461}
+{"call": 33108, "smiles": "Cc1ccc(NC(=O)c2cc(-c3ccc(C)s3)on2)cc1", "score": -1.2344003915786743, "best_so_far": 0.09763296693563461}
+{"call": 33109, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -0.9614905714988708, "best_so_far": 0.09763296693563461}
+{"call": 33110, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975712656974792, "best_so_far": 0.09763296693563461}
+{"call": 33111, "smiles": "[NH3+]c1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0369186401367188, "best_so_far": 0.09763296693563461}
+{"call": 33112, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(O)cc2)CC1", "score": -1.1388120651245117, "best_so_far": 0.09763296693563461}
+{"call": 33113, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -1.1021428108215332, "best_so_far": 0.09763296693563461}
+{"call": 33114, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)c1ccc(-c2ccc(Cl)cc2)cn1", "score": -0.7962427735328674, "best_so_far": 0.09763296693563461}
+{"call": 33115, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.970176100730896, "best_so_far": 0.09763296693563461}
+{"call": 33116, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0133934020996094, "best_so_far": 0.09763296693563461}
+{"call": 33117, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0235446691513062, "best_so_far": 0.09763296693563461}
+{"call": 33118, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cc1", "score": -1.028586983680725, "best_so_far": 0.09763296693563461}
+{"call": 33119, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.9393335580825806, "best_so_far": 0.09763296693563461}
+{"call": 33120, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.069344401359558, "best_so_far": 0.09763296693563461}
+{"call": 33121, "smiles": "O=C(Cc1ccccc1)N1CCN(C(O)c2ccccc2)CC1", "score": -1.5238717794418335, "best_so_far": 0.09763296693563461}
+{"call": 33122, "smiles": "CNCC1CCCC1", "score": -2.057246685028076, "best_so_far": 0.09763296693563461}
+{"call": 33123, "smiles": "O=CNc1cccc(-c2ccccc2)c1", "score": -1.7761956453323364, "best_so_far": 0.09763296693563461}
+{"call": 33124, "smiles": "O=CN[C@H]1CCN(c2ccccc2)C1", "score": -1.8075013160705566, "best_so_far": 0.09763296693563461}
+{"call": 33125, "smiles": "O=CN[C@@H]1CC[NH+](C2CCCCC2)C1", "score": -1.7888771295547485, "best_so_far": 0.09763296693563461}
+{"call": 33126, "smiles": "CC1=CC=C1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2708122730255127, "best_so_far": 0.09763296693563461}
+{"call": 33127, "smiles": "O=CN[C@H]1CCC[C@@H]1c1ccc(F)cc1", "score": -1.6700325012207031, "best_so_far": 0.09763296693563461}
+{"call": 33128, "smiles": "Cc1noc(-c2ccc(NC=O)cc2)n1", "score": -1.6880441904067993, "best_so_far": 0.09763296693563461}
+{"call": 33129, "smiles": "NC(=O)c1ccc(N2CCCC2)cc1", "score": -1.7263323068618774, "best_so_far": 0.09763296693563461}
+{"call": 33130, "smiles": "Cc1cc(C(=O)NC2CCNCC2)on1", "score": -1.7001513242721558, "best_so_far": 0.09763296693563461}
+{"call": 33131, "smiles": "C[NH+]1CCN(C(=O)CCc2ccccc2)CC1", "score": -1.740704894065857, "best_so_far": 0.09763296693563461}
+{"call": 33132, "smiles": "Cc1nn(C)c2sc([C@@H]3CCCCN3C=O)nc12", "score": -0.6910746693611145, "best_so_far": 0.09763296693563461}
+{"call": 33133, "smiles": "O=CN1CCN(C(=O)c2ccccc2)CC1", "score": -1.7143113613128662, "best_so_far": 0.09763296693563461}
+{"call": 33134, "smiles": "O=CN1CCC(C(=O)N2CCCCC2)CC1", "score": -1.6847769021987915, "best_so_far": 0.09763296693563461}
+{"call": 33135, "smiles": "NC(=O)C1CCC(c2ccccc2)CC1", "score": -1.693346381187439, "best_so_far": 0.09763296693563461}
+{"call": 33136, "smiles": "NC(=O)c1ccoc1-c1ccc(F)cc1", "score": -1.6304863691329956, "best_so_far": 0.09763296693563461}
+{"call": 33137, "smiles": "Cc1ccc(N=C(O)CC2CCN(C=O)CC2)cc1", "score": -1.5919454097747803, "best_so_far": 0.09763296693563461}
+{"call": 33138, "smiles": "CNC(=O)c1ccc2cc(Cl)ccc2n1", "score": -1.248428225517273, "best_so_far": 0.09763296693563461}
+{"call": 33139, "smiles": "O=CN1CCN(C(=O)C2CCCCC2)CC1", "score": -1.6852163076400757, "best_so_far": 0.09763296693563461}
+{"call": 33140, "smiles": "CC1=CC=C1C(=O)N[C@H]1CCN(c2cc(F)ccc2F)C1", "score": -0.9557346105575562, "best_so_far": 0.09763296693563461}
+{"call": 33141, "smiles": "O=CN1CCN(C(=O)c2ccccc2)CC1", "score": -1.7155097723007202, "best_so_far": 0.09763296693563461}
+{"call": 33142, "smiles": "O=CN[C@@H]1CC[C@@](O)(c2ccccc2)C1", "score": -1.8061915636062622, "best_so_far": 0.09763296693563461}
+{"call": 33143, "smiles": "COc1ccc(CNC=O)cc1", "score": -1.9050339460372925, "best_so_far": 0.09763296693563461}
+{"call": 33144, "smiles": "Cc1ccc(C(N)=O)cn1", "score": -1.8777234554290771, "best_so_far": 0.09763296693563461}
+{"call": 33145, "smiles": "O=CNC1CCN(c2ccc(F)cc2)CC1", "score": -1.6527988910675049, "best_so_far": 0.09763296693563461}
+{"call": 33146, "smiles": "CC1=NC(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)=C1", "score": -1.1416172981262207, "best_so_far": 0.09763296693563461}
+{"call": 33147, "smiles": "NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.7239208221435547, "best_so_far": 0.09763296693563461}
+{"call": 33148, "smiles": "Cn1cc(C(N)=O)c(-c2ccccc2)n1", "score": -1.5517345666885376, "best_so_far": 0.09763296693563461}
+{"call": 33149, "smiles": "NC(=O)N1CCC[C@@H]([NH+]2CCCC2)C1", "score": -1.7083033323287964, "best_so_far": 0.09763296693563461}
+{"call": 33150, "smiles": "Cc1ccc(C(=O)NC2CCNCC2)s1", "score": -1.6509219408035278, "best_so_far": 0.09763296693563461}
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+{"call": 33155, "smiles": "O=C(c1ccccc1)N1CCCC[C@H]1c1ccccc1", "score": -1.5486565828323364, "best_so_far": 0.09763296693563461}
+{"call": 33156, "smiles": "O=CN1CCCCC1C(=O)Cc1ccccc1", "score": -1.683412790298462, "best_so_far": 0.09763296693563461}
+{"call": 33157, "smiles": "CNC(=O)Cc1nc2ccccc2[nH]1", "score": -1.7020446062088013, "best_so_far": 0.09763296693563461}
+{"call": 33158, "smiles": "C[C@@H]1CCN(C(=O)CNC(=O)c2cc(F)ccc2F)C1", "score": -1.0109716653823853, "best_so_far": 0.09763296693563461}
+{"call": 33159, "smiles": "O=CNC[C@@H](O)Cc1cc(Cl)ccc1Cl", "score": -1.6038140058517456, "best_so_far": 0.09763296693563461}
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+{"call": 33169, "smiles": "O=C(Nc1nncs1)c1ccc(F)cc1", "score": -1.5738308429718018, "best_so_far": 0.09763296693563461}
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+{"call": 33172, "smiles": "Cn1cc(C(=O)N[C@H]2CCCNC2)cn1", "score": -1.6845773458480835, "best_so_far": 0.09763296693563461}
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+{"call": 33182, "smiles": "O=C(c1ccc2c(c1)C=C2)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.223895788192749, "best_so_far": 0.09763296693563461}
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+{"call": 33184, "smiles": "c1ccc(CN2CCCC2)cc1", "score": -1.9194146394729614, "best_so_far": 0.09763296693563461}
+{"call": 33185, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2C)n[nH]1", "score": -1.440600872039795, "best_so_far": 0.09763296693563461}
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+{"call": 33189, "smiles": "Cc1ccccc1C(=O)NC1CCNCC1", "score": -1.6683101654052734, "best_so_far": 0.09763296693563461}
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+{"call": 33193, "smiles": "O=C(c1ccccc1)N1CCCC1", "score": -1.8409333229064941, "best_so_far": 0.09763296693563461}
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+{"call": 33195, "smiles": "O=CN1CCC[C@@H]1Cc1ccccc1", "score": -1.8184963464736938, "best_so_far": 0.09763296693563461}
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+{"call": 33201, "smiles": "CC1=NC(C(=O)N2CCC(Cc3cccc(Cl)c3)CC2)=C1", "score": -1.0248918533325195, "best_so_far": 0.09763296693563461}
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+{"call": 33259, "smiles": "Fc1ccc(C[NH2+][C@@H]2CCCN(c3ccc(Br)cc3)C2)cc1", "score": -1.187752366065979, "best_so_far": 0.09763296693563461}
+{"call": 33260, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c(Cl)c1", "score": -0.9740931987762451, "best_so_far": 0.09763296693563461}
+{"call": 33261, "smiles": "CCc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCC2", "score": -0.965487539768219, "best_so_far": 0.09763296693563461}
+{"call": 33262, "smiles": "CC1CCN(C(=O)COC(=O)c2ccc(Cl)cc2)CC1", "score": -1.3345295190811157, "best_so_far": 0.09763296693563461}
+{"call": 33263, "smiles": "Cc1cccc(CNC(=O)C[NH+]2CCc3sccc3C2)c1", "score": -1.2626941204071045, "best_so_far": 0.09763296693563461}
+{"call": 33264, "smiles": "c1ccc(-c2ccc(CNc3ncnc4c3CCCC4)cc2)cc1", "score": -0.8824640512466431, "best_so_far": 0.09763296693563461}
+{"call": 33265, "smiles": "Cc1cc(NCc2ccc(C(C)(C)C)cc2)ccc1N", "score": -1.2188255786895752, "best_so_far": 0.09763296693563461}
+{"call": 33266, "smiles": "COc1ccc(CNC(=O)c2cc(Br)[nH]n2)cc1", "score": -1.3909705877304077, "best_so_far": 0.09763296693563461}
+{"call": 33267, "smiles": "COc1ccc(C[NH+]2C[C@H](O)C[C@@H]2c2ccc(F)cc2)cc1", "score": -1.4152328968048096, "best_so_far": 0.09763296693563461}
+{"call": 33268, "smiles": "CN(C)c1ccc(C[NH+]2C[C@H]([NH3+])[C@H](c3ccccc3)C2)cc1", "score": -1.2125414609909058, "best_so_far": 0.09763296693563461}
+{"call": 33269, "smiles": "Cc1nocc1NC(=O)c1cc(-c2ccc(F)cc2)on1", "score": -1.0893871784210205, "best_so_far": 0.09763296693563461}
+{"call": 33270, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "score": -1.4720962047576904, "best_so_far": 0.09763296693563461}
+{"call": 33271, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)[C@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.141530156135559, "best_so_far": 0.09763296693563461}
+{"call": 33272, "smiles": "C[C@@H]1CCCCN1c1ccc(NC(=O)c2ccc(F)cc2)cc1", "score": -0.981080174446106, "best_so_far": 0.09763296693563461}
+{"call": 33273, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.168278694152832, "best_so_far": 0.09763296693563461}
+{"call": 33274, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9848619103431702, "best_so_far": 0.09763296693563461}
+{"call": 33275, "smiles": "c1ccc(-c2n[nH]c(C[NH+]3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.2264213562011719, "best_so_far": 0.09763296693563461}
+{"call": 33276, "smiles": "CCNC(=O)NC1(c2ccc(Cl)cc2)CCCC1", "score": -1.6112326383590698, "best_so_far": 0.09763296693563461}
+{"call": 33277, "smiles": "Cc1csc(NC(=O)c2cc(-c3ccc(F)cc3)on2)n1", "score": -1.0665991306304932, "best_so_far": 0.09763296693563461}
+{"call": 33278, "smiles": "CCOc1ccc(NC(=O)c2ccc(Br)s2)cc1", "score": -1.4762489795684814, "best_so_far": 0.09763296693563461}
+{"call": 33279, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.3895204067230225, "best_so_far": 0.09763296693563461}
+{"call": 33280, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4381375312805176, "best_so_far": 0.09763296693563461}
+{"call": 33281, "smiles": "CC(C)[C@H](C(=O)NCc1ccccc1)c1ccc(O)cc1", "score": -1.4734548330307007, "best_so_far": 0.09763296693563461}
+{"call": 33282, "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1", "score": -1.523679256439209, "best_so_far": 0.09763296693563461}
+{"call": 33283, "smiles": "CC1(c2ccccc2)CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.2787846326828003, "best_so_far": 0.09763296693563461}
+{"call": 33284, "smiles": "Cc1nn(C)cc1NC(=O)c1cc(-c2ccccc2)on1", "score": -1.135230302810669, "best_so_far": 0.09763296693563461}
+{"call": 33285, "smiles": "COc1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1Cl", "score": -0.9721452593803406, "best_so_far": 0.09763296693563461}
+{"call": 33286, "smiles": "CCOC(=O)c1ccc2c(c1)CCCC2", "score": -1.689433217048645, "best_so_far": 0.09763296693563461}
+{"call": 33287, "smiles": "CCc1ccc(NC(=O)c2ccc3c(c2)C[NH2+]C3)cc1F", "score": -0.9681104421615601, "best_so_far": 0.09763296693563461}
+{"call": 33288, "smiles": "COc1ccc(C)cc1NC(=O)c1ccc2c(c1)CCC2", "score": -1.0953161716461182, "best_so_far": 0.09763296693563461}
+{"call": 33289, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(I)c1", "score": -1.0217992067337036, "best_so_far": 0.09763296693563461}
+{"call": 33290, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9581034779548645, "best_so_far": 0.09763296693563461}
+{"call": 33291, "smiles": "Cc1ccc(C(=O)N2CCN([C@H](C)c3ccccc3)CC2)cc1", "score": -1.1392529010772705, "best_so_far": 0.09763296693563461}
+{"call": 33292, "smiles": "Cc1c(F)cccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1433067321777344, "best_so_far": 0.09763296693563461}
+{"call": 33293, "smiles": "[NH3+]c1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)cc1", "score": -1.0549851655960083, "best_so_far": 0.09763296693563461}
+{"call": 33294, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3N)CC2)c1", "score": -1.0592585802078247, "best_so_far": 0.09763296693563461}
+{"call": 33295, "smiles": "O=C(CNC(=O)c1ccc(S)cc1)c1ccc(F)cc1", "score": -1.3227571249008179, "best_so_far": 0.09763296693563461}
+{"call": 33296, "smiles": "Cc1cccc(N2CCCC2=O)c1", "score": -1.8246010541915894, "best_so_far": 0.09763296693563461}
+{"call": 33297, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)cn1", "score": -0.9739304184913635, "best_so_far": 0.09763296693563461}
+{"call": 33298, "smiles": "Cc1ccc(C(=O)NCc2ccc3nc(C)[nH]c3c2)cc1", "score": -0.9911028146743774, "best_so_far": 0.09763296693563461}
+{"call": 33299, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.4394046068191528, "best_so_far": 0.09763296693563461}
+{"call": 33300, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2854036092758179, "best_so_far": 0.09763296693563461}
+{"call": 33301, "smiles": "O=C(N[C@@H]1CCc2ccccc2C1)N[C@@H]1CC12CCCC2", "score": -1.2990121841430664, "best_so_far": 0.09763296693563461}
+{"call": 33302, "smiles": "CN1CCC[C@@H](NC2CCN(Cc3ccc(F)cc3)CC2)C1", "score": -1.2174829244613647, "best_so_far": 0.09763296693563461}
+{"call": 33303, "smiles": "C[NH+]1CCC[C@@H](NCc2ccc(-c3ccc(O)cc3)cc2)C1", "score": -1.3636608123779297, "best_so_far": 0.09763296693563461}
+{"call": 33304, "smiles": "CC1(O)CCN(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)CC1", "score": -1.3647572994232178, "best_so_far": 0.09763296693563461}
+{"call": 33305, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9576085209846497, "best_so_far": 0.09763296693563461}
+{"call": 33306, "smiles": "O=C1CCCN1c1ccc(F)cc1", "score": -1.7293301820755005, "best_so_far": 0.09763296693563461}
+{"call": 33307, "smiles": "O=C(NCC(O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.2257245779037476, "best_so_far": 0.09763296693563461}
+{"call": 33308, "smiles": "Cc1nc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8400614857673645, "best_so_far": 0.09763296693563461}
+{"call": 33309, "smiles": "O=C(c1cccc(Br)c1)N1CCCc2cc(-c3ccc(F)cc3)ccc21", "score": -0.4504799544811249, "best_so_far": 0.09763296693563461}
+{"call": 33310, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2795227766036987, "best_so_far": 0.09763296693563461}
+{"call": 33311, "smiles": "O=C(Cc1ccc(S)cc1)NC[C@H](O)Cc1ccccc1", "score": -1.559670090675354, "best_so_far": 0.09763296693563461}
+{"call": 33312, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.473364233970642, "best_so_far": 0.09763296693563461}
+{"call": 33313, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.43959149718284607, "best_so_far": 0.09763296693563461}
+{"call": 33314, "smiles": "O=C(c1ccc(-c2ccc(O)cc2)cc1)N1CCOC2(CC[NH2+]CC2)C1", "score": -1.1859632730484009, "best_so_far": 0.09763296693563461}
+{"call": 33315, "smiles": "Cc1ccc(N2CCN(C(=O)N3CCCC4(CCOCC4)C3)CC2)cc1", "score": -1.0950678586959839, "best_so_far": 0.09763296693563461}
+{"call": 33316, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9926034212112427, "best_so_far": 0.09763296693563461}
+{"call": 33317, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2762730121612549, "best_so_far": 0.09763296693563461}
+{"call": 33318, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.0870840549468994, "best_so_far": 0.09763296693563461}
+{"call": 33319, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.375083088874817, "best_so_far": 0.09763296693563461}
+{"call": 33320, "smiles": "Cn1cc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.2257624864578247, "best_so_far": 0.09763296693563461}
+{"call": 33321, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903823494911194, "best_so_far": 0.09763296693563461}
+{"call": 33322, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.1875005960464478, "best_so_far": 0.09763296693563461}
+{"call": 33323, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9259647727012634, "best_so_far": 0.09763296693563461}
+{"call": 33324, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.156314492225647, "best_so_far": 0.09763296693563461}
+{"call": 33325, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0354012250900269, "best_so_far": 0.09763296693563461}
+{"call": 33326, "smiles": "Cc1ccc(C(=O)NCC(O)=NCCc2ccccc2)cc1", "score": -1.5318816900253296, "best_so_far": 0.09763296693563461}
+{"call": 33327, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.1114352941513062, "best_so_far": 0.09763296693563461}
+{"call": 33328, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1", "score": -1.1367346048355103, "best_so_far": 0.09763296693563461}
+{"call": 33329, "smiles": "CCN1C(=O)CC[C@@H]1NC(=O)c1ccc2c(c1)CCC2", "score": -1.0401023626327515, "best_so_far": 0.09763296693563461}
+{"call": 33330, "smiles": "CCn1nc(C)cc1NC(=O)c1ccc2c(c1)CCCC2", "score": -0.9170305728912354, "best_so_far": 0.09763296693563461}
+{"call": 33331, "smiles": "CCc1cc(O)ccc1NC(=O)c1ccc2c(c1)CCC2", "score": -1.1853443384170532, "best_so_far": 0.09763296693563461}
+{"call": 33332, "smiles": "CCc1ccc(C)cc1NC(=O)c1ccc2c(c1)CCC2", "score": -1.0359258651733398, "best_so_far": 0.09763296693563461}
+{"call": 33333, "smiles": "COc1cnn(C)c1NC(=O)c1ccc2c(c1)CCCC2", "score": -1.0394268035888672, "best_so_far": 0.09763296693563461}
+{"call": 33334, "smiles": "COc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)CCC2", "score": -1.0331233739852905, "best_so_far": 0.09763296693563461}
+{"call": 33335, "smiles": "COc1ccc(C)cc1NC(=O)c1ccc2c(c1)CCC2", "score": -1.2076369524002075, "best_so_far": 0.09763296693563461}
+{"call": 33336, "smiles": "CCOC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCO2", "score": -1.097221851348877, "best_so_far": 0.09763296693563461}
+{"call": 33337, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0274325609207153, "best_so_far": 0.09763296693563461}
+{"call": 33338, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1cccc(F)c1", "score": -1.2784264087677002, "best_so_far": 0.09763296693563461}
+{"call": 33339, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.4733141660690308, "best_so_far": 0.09763296693563461}
+{"call": 33340, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.1687583923339844, "best_so_far": 0.09763296693563461}
+{"call": 33341, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.970180332660675, "best_so_far": 0.09763296693563461}
+{"call": 33342, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(N)cc2)cc1", "score": -1.4867092370986938, "best_so_far": 0.09763296693563461}
+{"call": 33343, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3N)CC2)cc1", "score": -1.1960664987564087, "best_so_far": 0.09763296693563461}
+{"call": 33344, "smiles": "Cc1ccc([C@H]2COCCN2C(=O)Nc2ccccc2I)cc1", "score": -1.014951467514038, "best_so_far": 0.09763296693563461}
+{"call": 33345, "smiles": "O=C(c1c(F)cc(Cl)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28901445865631104, "best_so_far": 0.09763296693563461}
+{"call": 33346, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3548664152622223, "best_so_far": 0.09763296693563461}
+{"call": 33347, "smiles": "O=C(c1c(F)cc(Cl)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37364864349365234, "best_so_far": 0.09763296693563461}
+{"call": 33348, "smiles": "O=C(c1cc2ccccc2nc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3360384404659271, "best_so_far": 0.09763296693563461}
+{"call": 33349, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0258599519729614, "best_so_far": 0.09763296693563461}
+{"call": 33350, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.0149750709533691, "best_so_far": 0.09763296693563461}
+{"call": 33351, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9764872789382935, "best_so_far": 0.09763296693563461}
+{"call": 33352, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9623214602470398, "best_so_far": 0.09763296693563461}
+{"call": 33353, "smiles": "CCn1nc(C)cc1NC(=O)c1ccc2c(c1)CCCC2", "score": -0.876966655254364, "best_so_far": 0.09763296693563461}
+{"call": 33354, "smiles": "CC[C@@]1(O)CC[C@H](NC(=O)c2ccc3c(c2)CCCC3)C1", "score": -1.3242367506027222, "best_so_far": 0.09763296693563461}
+{"call": 33355, "smiles": "CCn1nc(C)cc1NC(=O)c1ccc2c(c1)CCCN2", "score": -0.8723463416099548, "best_so_far": 0.09763296693563461}
+{"call": 33356, "smiles": "CCn1nc(C)cc1NC(=O)c1ccc2c(c1)CCCC2", "score": -0.9186429977416992, "best_so_far": 0.09763296693563461}
+{"call": 33357, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975744247436523, "best_so_far": 0.09763296693563461}
+{"call": 33358, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885599374771118, "best_so_far": 0.09763296693563461}
+{"call": 33359, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8272231221199036, "best_so_far": 0.09763296693563461}
+{"call": 33360, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9114548563957214, "best_so_far": 0.09763296693563461}
+{"call": 33361, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9582411646842957, "best_so_far": 0.09763296693563461}
+{"call": 33362, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0271697044372559, "best_so_far": 0.09763296693563461}
+{"call": 33363, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3O)CC2)cc1", "score": -1.1368600130081177, "best_so_far": 0.09763296693563461}
+{"call": 33364, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3N)CC2)cc1", "score": -1.072084665298462, "best_so_far": 0.09763296693563461}
+{"call": 33365, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0580958127975464, "best_so_far": 0.09763296693563461}
+{"call": 33366, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9926113486289978, "best_so_far": 0.09763296693563461}
+{"call": 33367, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(N)cc2)CC1", "score": -1.076415777206421, "best_so_far": 0.09763296693563461}
+{"call": 33368, "smiles": "COc1ccccc1N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0609241724014282, "best_so_far": 0.09763296693563461}
+{"call": 33369, "smiles": "Cc1ccc(C(=O)N[C@@H]2CC[NH2+]C[C@@H]2c2ccccc2Cl)cc1", "score": -0.8958500623703003, "best_so_far": 0.09763296693563461}
+{"call": 33370, "smiles": "Cc1ccc(NC(=O)N2CC[NH2+]C[C@H]2c2ccccc2Cl)cc1", "score": -1.0434906482696533, "best_so_far": 0.09763296693563461}
+{"call": 33371, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@H]2c2ccccc2Cl)cc1", "score": -1.1947659254074097, "best_so_far": 0.09763296693563461}
+{"call": 33372, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@H]2c2ccccc2O)cc1", "score": -1.2465243339538574, "best_so_far": 0.09763296693563461}
+{"call": 33373, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8928506374359131, "best_so_far": 0.09763296693563461}
+{"call": 33374, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0289607048034668, "best_so_far": 0.09763296693563461}
+{"call": 33375, "smiles": "Nc1ccccc1C(=O)N[C@H]1CC[NH2+]C[C@@H]1c1ccc(F)cc1", "score": -0.9117015600204468, "best_so_far": 0.09763296693563461}
+{"call": 33376, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8860605955123901, "best_so_far": 0.09763296693563461}
+{"call": 33377, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)nn1)c1ccccc1O", "score": -0.8689182996749878, "best_so_far": 0.09763296693563461}
+{"call": 33378, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9239462614059448, "best_so_far": 0.09763296693563461}
+{"call": 33379, "smiles": "Fc1ccc(CN2CCNCC2Cc2ccccc2)cc1F", "score": -1.1228164434432983, "best_so_far": 0.09763296693563461}
+{"call": 33380, "smiles": "Cc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(Br)cc2)C1", "score": -0.8959472179412842, "best_so_far": 0.09763296693563461}
+{"call": 33381, "smiles": "Cc1ccc(F)c(S(=O)(=O)NC(=O)Cc2cccc(O)c2)c1", "score": -1.2453604936599731, "best_so_far": 0.09763296693563461}
+{"call": 33382, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(F)c2)cc1", "score": -1.550106406211853, "best_so_far": 0.09763296693563461}
+{"call": 33383, "smiles": "Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1Br", "score": -1.2153829336166382, "best_so_far": 0.09763296693563461}
+{"call": 33384, "smiles": "O=C(Nc1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1Cl", "score": -0.8927145600318909, "best_so_far": 0.09763296693563461}
+{"call": 33385, "smiles": "O[C@H]1C[NH+](CC2CCCCC2)CC[C@H]1Oc1ccc(F)cc1", "score": -1.4659353494644165, "best_so_far": 0.09763296693563461}
+{"call": 33386, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.355607509613037, "best_so_far": 0.09763296693563461}
+{"call": 33387, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2192224264144897, "best_so_far": 0.09763296693563461}
+{"call": 33388, "smiles": "Cn1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)cn1", "score": -0.9743784070014954, "best_so_far": 0.09763296693563461}
+{"call": 33389, "smiles": "CCCCCCCCCCCCCCCC(=O)Nc1ccc(OCC)cc1", "score": -1.5454847812652588, "best_so_far": 0.09763296693563461}
+{"call": 33390, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ncccc1F", "score": -0.793709933757782, "best_so_far": 0.09763296693563461}
+{"call": 33391, "smiles": "Oc1ccc(C[NH+]2CCC(Oc3cccc(Br)c3)CC2)cc1", "score": -1.3899177312850952, "best_so_far": 0.09763296693563461}
+{"call": 33392, "smiles": "Cc1ccc(NCC(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.367542028427124, "best_so_far": 0.09763296693563461}
+{"call": 33393, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2479562759399414, "best_so_far": 0.09763296693563461}
+{"call": 33394, "smiles": "Cc1ccc(C(=O)NC(C(=O)O)c2ccccc2)cc1", "score": -1.548389196395874, "best_so_far": 0.09763296693563461}
+{"call": 33395, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.933910608291626, "best_so_far": 0.09763296693563461}
+{"call": 33396, "smiles": "CC(=O)Nc1ccc(C(=O)N2CCOC3(CC3)C2)cc1", "score": -1.554819941520691, "best_so_far": 0.09763296693563461}
+{"call": 33397, "smiles": "Fc1cccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c1", "score": -1.3236167430877686, "best_so_far": 0.09763296693563461}
+{"call": 33398, "smiles": "Fc1ccc(CNc2cc(Cl)ccc2-c2ccccc2)cc1", "score": -1.097519874572754, "best_so_far": 0.09763296693563461}
+{"call": 33399, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565145015716553, "best_so_far": 0.09763296693563461}
+{"call": 33400, "smiles": "Cc1ccnn1-c1ccc(F)cc1", "score": -1.7246906757354736, "best_so_far": 0.09763296693563461}
+{"call": 33401, "smiles": "O=C(c1ccccc1)N1CCC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.4693403244018555, "best_so_far": 0.09763296693563461}
+{"call": 33402, "smiles": "[NH3+][C@@H]1CCC[C@H](C(=O)Nc2ccc(-c3ccccc3Br)cc2)C1", "score": -0.9213292598724365, "best_so_far": 0.09763296693563461}
+{"call": 33403, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.1227036714553833, "best_so_far": 0.09763296693563461}
+{"call": 33404, "smiles": "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(F)cc1", "score": -1.369221806526184, "best_so_far": 0.09763296693563461}
+{"call": 33405, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9153876304626465, "best_so_far": 0.09763296693563461}
+{"call": 33406, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -1.0174404382705688, "best_so_far": 0.09763296693563461}
+{"call": 33407, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.1059123277664185, "best_so_far": 0.09763296693563461}
+{"call": 33408, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0921343564987183, "best_so_far": 0.09763296693563461}
+{"call": 33409, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.9676687121391296, "best_so_far": 0.09763296693563461}
+{"call": 33410, "smiles": "Cc1ccc(NC(=O)[C@H]2CCN(c3nc(C)ns3)C2)cc1", "score": -0.8932140469551086, "best_so_far": 0.09763296693563461}
+{"call": 33411, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(O)cc2F)CC1", "score": -1.0219515562057495, "best_so_far": 0.09763296693563461}
+{"call": 33412, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.018458366394043, "best_so_far": 0.09763296693563461}
+{"call": 33413, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1680562496185303, "best_so_far": 0.09763296693563461}
+{"call": 33414, "smiles": "Cc1ncc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -0.8666020631790161, "best_so_far": 0.09763296693563461}
+{"call": 33415, "smiles": "O=C1CCCN1c1ccc(F)cc1", "score": -1.7415789365768433, "best_so_far": 0.09763296693563461}
+{"call": 33416, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cn1", "score": -1.3286502361297607, "best_so_far": 0.09763296693563461}
+{"call": 33417, "smiles": "O=C(CC1CCOCC1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.4965472221374512, "best_so_far": 0.09763296693563461}
+{"call": 33418, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.250284194946289, "best_so_far": 0.09763296693563461}
+{"call": 33419, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.1060278415679932, "best_so_far": 0.09763296693563461}
+{"call": 33420, "smiles": "Clc1ccc(-c2ccc(NCc3ccc(Br)cc3)nc2)cc1", "score": -0.947652280330658, "best_so_far": 0.09763296693563461}
+{"call": 33421, "smiles": "O=C(c1ccc(O)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -1.1823835372924805, "best_so_far": 0.09763296693563461}
+{"call": 33422, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.048421025276184, "best_so_far": 0.09763296693563461}
+{"call": 33423, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -1.039689302444458, "best_so_far": 0.09763296693563461}
+{"call": 33424, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3C)CC2)nc1", "score": -1.1108593940734863, "best_so_far": 0.09763296693563461}
+{"call": 33425, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.375656008720398, "best_so_far": 0.09763296693563461}
+{"call": 33426, "smiles": "Cc1ccc(C(=O)N[C@@H](C)CCc2ccc(Br)cc2)cn1", "score": -1.1182887554168701, "best_so_far": 0.09763296693563461}
+{"call": 33427, "smiles": "Cn1cc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)cn1", "score": -0.9851053357124329, "best_so_far": 0.09763296693563461}
+{"call": 33428, "smiles": "C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(I)cc2)C1", "score": -1.1491740942001343, "best_so_far": 0.09763296693563461}
+{"call": 33429, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2n1", "score": -0.900920033454895, "best_so_far": 0.09763296693563461}
+{"call": 33430, "smiles": "CN(C)c1ccc(CCC(=O)Nc2cccc(F)c2)cc1", "score": -1.378455638885498, "best_so_far": 0.09763296693563461}
+{"call": 33431, "smiles": "CC(C)c1ccc(NC(=O)CCc2ccc(Br)cc2)cc1", "score": -1.2646697759628296, "best_so_far": 0.09763296693563461}
+{"call": 33432, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)no1", "score": -1.0617146492004395, "best_so_far": 0.09763296693563461}
+{"call": 33433, "smiles": "CC1(O)CCN(C(=O)NCc2ccc(Br)c(Cl)c2)C1", "score": -1.1145882606506348, "best_so_far": 0.09763296693563461}
+{"call": 33434, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8179576396942139, "best_so_far": 0.09763296693563461}
+{"call": 33435, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0336322784423828, "best_so_far": 0.09763296693563461}
+{"call": 33436, "smiles": "O=C(Nc1ccc(Br)cc1F)[C@@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.7200894355773926, "best_so_far": 0.09763296693563461}
+{"call": 33437, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0939786434173584, "best_so_far": 0.09763296693563461}
+{"call": 33438, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1271153688430786, "best_so_far": 0.09763296693563461}
+{"call": 33439, "smiles": "CC(C)(C)CC(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.431052327156067, "best_so_far": 0.09763296693563461}
+{"call": 33440, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.038709282875061, "best_so_far": 0.09763296693563461}
+{"call": 33441, "smiles": "O=C(NC1CC(F)(F)C1)N1CC[NH+](C2CCCCC2)CC1", "score": -1.1093528270721436, "best_so_far": 0.09763296693563461}
+{"call": 33442, "smiles": "O=C(NC1CCCCC1)[C@@H]1CCCN(c2ccc(F)cc2F)C1", "score": -0.827798068523407, "best_so_far": 0.09763296693563461}
+{"call": 33443, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.9007312655448914, "best_so_far": 0.09763296693563461}
+{"call": 33444, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.018593192100525, "best_so_far": 0.09763296693563461}
+{"call": 33445, "smiles": "Cc1cccc(NC(=O)[C@H]2CCCN(c3ccccc3Cl)C2)c1", "score": -1.0839101076126099, "best_so_far": 0.09763296693563461}
+{"call": 33446, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9698411226272583, "best_so_far": 0.09763296693563461}
+{"call": 33447, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9643067121505737, "best_so_far": 0.09763296693563461}
+{"call": 33448, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ccccc2F)CC1", "score": -0.8044482469558716, "best_so_far": 0.09763296693563461}
+{"call": 33449, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.223943829536438, "best_so_far": 0.09763296693563461}
+{"call": 33450, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.0348827838897705, "best_so_far": 0.09763296693563461}
+{"call": 33451, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599815011024475, "best_so_far": 0.09763296693563461}
+{"call": 33452, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8355487585067749, "best_so_far": 0.09763296693563461}
+{"call": 33453, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3[O-])cc2)CC1", "score": -1.1568474769592285, "best_so_far": 0.09763296693563461}
+{"call": 33454, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9689205288887024, "best_so_far": 0.09763296693563461}
+{"call": 33455, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8485867381095886, "best_so_far": 0.09763296693563461}
+{"call": 33456, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9199046492576599, "best_so_far": 0.09763296693563461}
+{"call": 33457, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nc[nH]c2c1", "score": -0.8461764454841614, "best_so_far": 0.09763296693563461}
+{"call": 33458, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -0.922360360622406, "best_so_far": 0.09763296693563461}
+{"call": 33459, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -1.1011910438537598, "best_so_far": 0.09763296693563461}
+{"call": 33460, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9960436224937439, "best_so_far": 0.09763296693563461}
+{"call": 33461, "smiles": "Cn1c(NCc2ccc(F)cc2)nnc1-c1ccc(F)cc1", "score": -0.7752728462219238, "best_so_far": 0.09763296693563461}
+{"call": 33462, "smiles": "CC(C)(CC(=O)NCc1ccccc1)c1ccc(Br)cc1", "score": -1.4965003728866577, "best_so_far": 0.09763296693563461}
+{"call": 33463, "smiles": "Nc1ccc(CNc2ccc(-c3ccc(F)cc3)cn2)cc1", "score": -1.1366163492202759, "best_so_far": 0.09763296693563461}
+{"call": 33464, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1665589809417725, "best_so_far": 0.09763296693563461}
+{"call": 33465, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.0267595052719116, "best_so_far": 0.09763296693563461}
+{"call": 33466, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Br)cc2)CC1", "score": -1.0454562902450562, "best_so_far": 0.09763296693563461}
+{"call": 33467, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0840924978256226, "best_so_far": 0.09763296693563461}
+{"call": 33468, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023170948028564, "best_so_far": 0.09763296693563461}
+{"call": 33469, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.030361533164978, "best_so_far": 0.09763296693563461}
+{"call": 33470, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Br)cc2)no1", "score": -1.120114803314209, "best_so_far": 0.09763296693563461}
+{"call": 33471, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.2125006914138794, "best_so_far": 0.09763296693563461}
+{"call": 33472, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.22214937210083, "best_so_far": 0.09763296693563461}
+{"call": 33473, "smiles": "Oc1ccc(-c2ccc(NCc3ccc(F)cc3)cn2)cc1", "score": -1.219271183013916, "best_so_far": 0.09763296693563461}
+{"call": 33474, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.8667376637458801, "best_so_far": 0.09763296693563461}
+{"call": 33475, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "score": -0.8855200409889221, "best_so_far": 0.09763296693563461}
+{"call": 33476, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)cn2)cc1", "score": -1.1834981441497803, "best_so_far": 0.09763296693563461}
+{"call": 33477, "smiles": "Nc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cc1", "score": -0.9972885847091675, "best_so_far": 0.09763296693563461}
+{"call": 33478, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3C)CC2)cc1", "score": -1.1133646965026855, "best_so_far": 0.09763296693563461}
+{"call": 33479, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)nc1", "score": -0.9395126104354858, "best_so_far": 0.09763296693563461}
+{"call": 33480, "smiles": "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ccccc2F)CC1", "score": -0.9048560261726379, "best_so_far": 0.09763296693563461}
+{"call": 33481, "smiles": "Cc1cc(F)ccc1NC(=O)[C@@H]1CCC[NH+](C2CCCCC2)C1", "score": -1.0357491970062256, "best_so_far": 0.09763296693563461}
+{"call": 33482, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[NH+](C3CCCCC3)C2)c(F)c1", "score": -0.9574995636940002, "best_so_far": 0.09763296693563461}
+{"call": 33483, "smiles": "O=C(N[C@@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(F)cc1F", "score": -0.8824381828308105, "best_so_far": 0.09763296693563461}
+{"call": 33484, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2F)C1)C1CCCCC1", "score": -0.846138596534729, "best_so_far": 0.09763296693563461}
+{"call": 33485, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1718199253082275, "best_so_far": 0.09763296693563461}
+{"call": 33486, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.007580041885376, "best_so_far": 0.09763296693563461}
+{"call": 33487, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1730659008026123, "best_so_far": 0.09763296693563461}
+{"call": 33488, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.172823429107666, "best_so_far": 0.09763296693563461}
+{"call": 33489, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1c[nH+]c2ccccn12", "score": -0.9478372931480408, "best_so_far": 0.09763296693563461}
+{"call": 33490, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -0.9234910607337952, "best_so_far": 0.09763296693563461}
+{"call": 33491, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nc[nH]c2c1", "score": -0.8451808094978333, "best_so_far": 0.09763296693563461}
+{"call": 33492, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8357108235359192, "best_so_far": 0.09763296693563461}
+{"call": 33493, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0034496784210205, "best_so_far": 0.09763296693563461}
+{"call": 33494, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0160030126571655, "best_so_far": 0.09763296693563461}
+{"call": 33495, "smiles": "CCCC(=O)N1CCN(C(=O)Nc2ccc(F)cc2F)CC1", "score": -0.8678008317947388, "best_so_far": 0.09763296693563461}
+{"call": 33496, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)c(Cl)c1", "score": -0.8716699481010437, "best_so_far": 0.09763296693563461}
+{"call": 33497, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -1.024969458580017, "best_so_far": 0.09763296693563461}
+{"call": 33498, "smiles": "O=C(Nc1ccc(O)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -1.0377557277679443, "best_so_far": 0.09763296693563461}
+{"call": 33499, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.1618740558624268, "best_so_far": 0.09763296693563461}
+{"call": 33500, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.976589024066925, "best_so_far": 0.09763296693563461}
+{"call": 33501, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9748156666755676, "best_so_far": 0.09763296693563461}
+{"call": 33502, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0731227397918701, "best_so_far": 0.09763296693563461}
+{"call": 33503, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0852677822113037, "best_so_far": 0.09763296693563461}
+{"call": 33504, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0775994062423706, "best_so_far": 0.09763296693563461}
+{"call": 33505, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(Cl)c1", "score": -0.8531325459480286, "best_so_far": 0.09763296693563461}
+{"call": 33506, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Br)cc2o1", "score": -0.9495445489883423, "best_so_far": 0.09763296693563461}
+{"call": 33507, "smiles": "CCO[C@H]1CCCN1C(=O)Nc1cccc(Br)c1", "score": -1.5173320770263672, "best_so_far": 0.09763296693563461}
+{"call": 33508, "smiles": "O=C(CSc1cccc(Cl)c1)Nc1nc2ccccc2s1", "score": -0.9374004006385803, "best_so_far": 0.09763296693563461}
+{"call": 33509, "smiles": "CC[NH+]1CCC(C(=O)NCc2ccn(C)n2)CC1", "score": -1.5199759006500244, "best_so_far": 0.09763296693563461}
+{"call": 33510, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8781753182411194, "best_so_far": 0.09763296693563461}
+{"call": 33511, "smiles": "O=C(Nc1cnn(C2CCCCC2)c1)[C@@H]1CC[C@H]2CCC[NH+]2C1", "score": -1.0129443407058716, "best_so_far": 0.09763296693563461}
+{"call": 33512, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1CCCC[C@@H]1O", "score": -1.1182337999343872, "best_so_far": 0.09763296693563461}
+{"call": 33513, "smiles": "Cc1nc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)cs1", "score": -0.8657374382019043, "best_so_far": 0.09763296693563461}
+{"call": 33514, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)o1", "score": -1.4452574253082275, "best_so_far": 0.09763296693563461}
+{"call": 33515, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1cccc(N2CC[NH2+]CC2)c1", "score": -0.9446623921394348, "best_so_far": 0.09763296693563461}
+{"call": 33516, "smiles": "CC1CC(NC(=O)N2CCO[C@H](c3cccc(F)c3)C2)C1", "score": -1.2448512315750122, "best_so_far": 0.09763296693563461}
+{"call": 33517, "smiles": "CC(C)(C)C(=O)N1CCC[C@H](C(=O)NC2CCCC2)C1", "score": -1.2026866674423218, "best_so_far": 0.09763296693563461}
+{"call": 33518, "smiles": "O=C(c1ccccc1F)N1CCC[C@@H](Oc2ccc(F)cc2)C1", "score": -1.0790839195251465, "best_so_far": 0.09763296693563461}
+{"call": 33519, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.1070033311843872, "best_so_far": 0.09763296693563461}
+{"call": 33520, "smiles": "O=C(NC[C@H](O)Cc1ccc([O-])cc1)c1ccc(Cl)cc1", "score": -1.395431399345398, "best_so_far": 0.09763296693563461}
+{"call": 33521, "smiles": "COc1ccsc1C(=O)NCc1ccc(Cl)cc1", "score": -1.435369849205017, "best_so_far": 0.09763296693563461}
+{"call": 33522, "smiles": "O=C(Nc1ccc(O)cc1Br)c1ccc(N2CCOCC2)cc1", "score": -1.0451194047927856, "best_so_far": 0.09763296693563461}
+{"call": 33523, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565253496170044, "best_so_far": 0.09763296693563461}
+{"call": 33524, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1CC[NH2+]C[C@H]1F", "score": -0.9695104956626892, "best_so_far": 0.09763296693563461}
+{"call": 33525, "smiles": "Cc1cc(O)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.1576576232910156, "best_so_far": 0.09763296693563461}
+{"call": 33526, "smiles": "Brc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.0583500862121582, "best_so_far": 0.09763296693563461}
+{"call": 33527, "smiles": "Cc1nc(C)c(C(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)s1", "score": -0.6352642774581909, "best_so_far": 0.09763296693563461}
+{"call": 33528, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1300121545791626, "best_so_far": 0.09763296693563461}
+{"call": 33529, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ncccc3O)cc2)CC1", "score": -1.053359031677246, "best_so_far": 0.09763296693563461}
+{"call": 33530, "smiles": "O=C(NCc1ccc(F)cc1)C(=O)N1CCC(O)CC1", "score": -1.4299590587615967, "best_so_far": 0.09763296693563461}
+{"call": 33531, "smiles": "CC(C)C(=O)N1CCN(C2CCN(C(=O)C(C)(C)C)CC2)CC1", "score": -0.763896644115448, "best_so_far": 0.09763296693563461}
+{"call": 33532, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.4720706045627594, "best_so_far": 0.09763296693563461}
+{"call": 33533, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.347334861755371, "best_so_far": 0.09763296693563461}
+{"call": 33534, "smiles": "CC1(C)CC(NC(=O)c2ccc(N3CCOCC3)cc2)C1", "score": -1.5550392866134644, "best_so_far": 0.09763296693563461}
+{"call": 33535, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)o1", "score": -1.2447599172592163, "best_so_far": 0.09763296693563461}
+{"call": 33536, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4ncc[nH]4)cc3)CC2)cc1", "score": -1.4027578830718994, "best_so_far": 0.09763296693563461}
+{"call": 33537, "smiles": "O=C(c1ccc(O)cc1Br)N1CCC(Cc2ccccc2)CC1", "score": -1.0119516849517822, "best_so_far": 0.09763296693563461}
+{"call": 33538, "smiles": "C[C@H]1CN(C(=O)c2ccc(O)cc2)CCN1c1ccc(Cl)c(F)c1", "score": -0.6487102508544922, "best_so_far": 0.09763296693563461}
+{"call": 33539, "smiles": "C[C@@H](Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.4323588609695435, "best_so_far": 0.09763296693563461}
+{"call": 33540, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(Br)c2)CC1", "score": -0.677711546421051, "best_so_far": 0.09763296693563461}
+{"call": 33541, "smiles": "Cc1nc(C)c(C(=O)Nc2ccc(CC(=O)[O-])cc2)s1", "score": -0.9958222508430481, "best_so_far": 0.09763296693563461}
+{"call": 33542, "smiles": "Cc1nc(C)c(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)s1", "score": -0.6216533184051514, "best_so_far": 0.09763296693563461}
+{"call": 33543, "smiles": "Cc1nc(C)c(C(=O)NC2CC[NH+](CC(F)(F)F)CC2)s1", "score": -0.6398870944976807, "best_so_far": 0.09763296693563461}
+{"call": 33544, "smiles": "Cc1nc(C)c(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)s1", "score": -0.8248507380485535, "best_so_far": 0.09763296693563461}
+{"call": 33545, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0170122385025024, "best_so_far": 0.09763296693563461}
+{"call": 33546, "smiles": "CC(O)=Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1O", "score": -0.9575688242912292, "best_so_far": 0.09763296693563461}
+{"call": 33547, "smiles": "Cc1cc(F)ccc1CN1CCN(C(=O)c2ccccc2)CC1", "score": -1.041353702545166, "best_so_far": 0.09763296693563461}
+{"call": 33548, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "score": -1.2204805612564087, "best_so_far": 0.09763296693563461}
+{"call": 33549, "smiles": "CC([NH3+])C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -0.984836757183075, "best_so_far": 0.09763296693563461}
+{"call": 33550, "smiles": "CN1CCN(C(=O)c2ccc(CCN3CCCCC3)cc2)CC1", "score": -1.3237755298614502, "best_so_far": 0.09763296693563461}
+{"call": 33551, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1ccc2[nH]ncc2c1", "score": -1.0725507736206055, "best_so_far": 0.09763296693563461}
+{"call": 33552, "smiles": "O=C(N[C@H]1CCN(c2cccc(F)c2)C1=O)C1CCCCC1", "score": -1.016874074935913, "best_so_far": 0.09763296693563461}
+{"call": 33553, "smiles": "CC(C)[C@@H]1COCCN1C(=O)c1cccnc1C(C)(C)C", "score": -1.0464324951171875, "best_so_far": 0.09763296693563461}
+{"call": 33554, "smiles": "O=C1CCC[C@@H](C(=O)Nc2ccc(N3CCCCC3)cc2)N1", "score": -1.31742525100708, "best_so_far": 0.09763296693563461}
+{"call": 33555, "smiles": "O=C(NC1CCCCC1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O", "score": -0.9529301524162292, "best_so_far": 0.09763296693563461}
+{"call": 33556, "smiles": "CC1(C)CN(C(=O)N[C@@H]2CCCC[C@H]2C(=O)[O-])CCO1", "score": -1.4996949434280396, "best_so_far": 0.09763296693563461}
+{"call": 33557, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9613425731658936, "best_so_far": 0.09763296693563461}
+{"call": 33558, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.0226689577102661, "best_so_far": 0.09763296693563461}
+{"call": 33559, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cc(F)ccc1Cl", "score": -0.8988019824028015, "best_so_far": 0.09763296693563461}
+{"call": 33560, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172269105911255, "best_so_far": 0.09763296693563461}
+{"call": 33561, "smiles": "O=C(COc1ccc(Br)cc1)Nc1nc2ccccc2s1", "score": -1.067453145980835, "best_so_far": 0.09763296693563461}
+{"call": 33562, "smiles": "O=C(NCC(=O)N1CCc2ccccc2C1)c1ccccc1", "score": -1.2646727561950684, "best_so_far": 0.09763296693563461}
+{"call": 33563, "smiles": "O=C(CSc1ccc(Cl)cc1)Nc1nc2ccccc2s1", "score": -0.9331140518188477, "best_so_far": 0.09763296693563461}
+{"call": 33564, "smiles": "O=C(COc1ccc(O)cc1)Nc1nc2ccccc2s1", "score": -1.2659542560577393, "best_so_far": 0.09763296693563461}
+{"call": 33565, "smiles": "O=C1CN(c2cccc(C(=O)Nc3ccccc3)c2)CCN1", "score": -1.39680814743042, "best_so_far": 0.09763296693563461}
+{"call": 33566, "smiles": "Cc1ccc(C(=O)Nc2cccc(N3CCNC3=O)c2)cc1", "score": -1.2103935480117798, "best_so_far": 0.09763296693563461}
+{"call": 33567, "smiles": "CC1(C)CC(NC(=O)c2cccc(C(F)(F)F)c2)C1", "score": -1.1212793588638306, "best_so_far": 0.09763296693563461}
+{"call": 33568, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -1.1585761308670044, "best_so_far": 0.09763296693563461}
+{"call": 33569, "smiles": "Cc1csc(N2CC[C@@H](NC(=O)c3sc(C)nc3C)C2)n1", "score": -0.524605929851532, "best_so_far": 0.09763296693563461}
+{"call": 33570, "smiles": "Cc1ccc([C@H]2CC[C@@H](NC(=O)c3sc(C)nc3C)C2)o1", "score": -0.8984366655349731, "best_so_far": 0.09763296693563461}
+{"call": 33571, "smiles": "Cc1nc(C)c(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)s1", "score": -0.7100229263305664, "best_so_far": 0.09763296693563461}
+{"call": 33572, "smiles": "Cc1nc(C)c(NC(=O)N2CCN(c3ccccc3F)CC2)s1", "score": -0.6389502286911011, "best_so_far": 0.09763296693563461}
+{"call": 33573, "smiles": "Cc1nc(C)c(NC(=O)N2CCN(c3ccccc3Cl)CC2)s1", "score": -0.4724504053592682, "best_so_far": 0.09763296693563461}
+{"call": 33574, "smiles": "Cc1nc(C)c(C(=O)NC2CC[NH+](CC(F)(F)F)CC2)s1", "score": -0.6322407126426697, "best_so_far": 0.09763296693563461}
+{"call": 33575, "smiles": "Cc1nc(C)c(C(=O)NC2CC[NH+](CC(C)(C)O)CC2)s1", "score": -0.9755844473838806, "best_so_far": 0.09763296693563461}
+{"call": 33576, "smiles": "Cc1nc(C)c(N2CCC(NC(=O)c3ncccc3F)CC2)s1", "score": -0.4393121898174286, "best_so_far": 0.09763296693563461}
+{"call": 33577, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.43994879722595215, "best_so_far": 0.09763296693563461}
+{"call": 33578, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.20367486774921417, "best_so_far": 0.09763296693563461}
+{"call": 33579, "smiles": "O=C(c1ccc(O)c(O)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.5260930061340332, "best_so_far": 0.09763296693563461}
+{"call": 33580, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.6241485476493835, "best_so_far": 0.09763296693563461}
+{"call": 33581, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611210286617279, "best_so_far": 0.09763296693563461}
+{"call": 33582, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8816890120506287, "best_so_far": 0.09763296693563461}
+{"call": 33583, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6892076730728149, "best_so_far": 0.09763296693563461}
+{"call": 33584, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(Cl)c(F)c3)CC2)cc1", "score": -0.3572555482387543, "best_so_far": 0.09763296693563461}
+{"call": 33585, "smiles": "Cc1nc(C)c(CN2CCN(Cc3cccc(F)c3)CC2)s1", "score": -0.8749485015869141, "best_so_far": 0.09763296693563461}
+{"call": 33586, "smiles": "Cc1nc(C)c(CN2CC[NH+](C[C@H]3CCC[NH+](C)C3)CC2)s1", "score": -0.82210373878479, "best_so_far": 0.09763296693563461}
+{"call": 33587, "smiles": "Cc1nc(C)c(CN2CC[NH+](Cc3ccc(F)cc3)CC2)s1", "score": -0.8088486790657043, "best_so_far": 0.09763296693563461}
+{"call": 33588, "smiles": "Cc1nc(C)c(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)s1", "score": -0.696392834186554, "best_so_far": 0.09763296693563461}
+{"call": 33589, "smiles": "CC(C)C(=O)N1CCC(NC(=O)c2cc(Cl)ccc2F)CC1", "score": -0.685088574886322, "best_so_far": 0.09763296693563461}
+{"call": 33590, "smiles": "Cc1ccc(F)c(C(=O)NCCCc2nc3ccccc3[nH]2)c1", "score": -0.8739069104194641, "best_so_far": 0.09763296693563461}
+{"call": 33591, "smiles": "O=C(NC(CO)c1cc2ccccc2s1)c1cc(Br)ccc1F", "score": -0.6629782319068909, "best_so_far": 0.09763296693563461}
+{"call": 33592, "smiles": "Cc1ccc(Cl)c(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c1", "score": -1.0762889385223389, "best_so_far": 0.09763296693563461}
+{"call": 33593, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.1386233568191528, "best_so_far": 0.09763296693563461}
+{"call": 33594, "smiles": "O=C(Nc1ccc(O)cc1)C1CCN(c2ccccc2Cl)CC1", "score": -1.0133106708526611, "best_so_far": 0.09763296693563461}
+{"call": 33595, "smiles": "O=C(Nc1ccc(F)nc1)N1CCC(c2ccccc2F)CC1", "score": -0.8670096397399902, "best_so_far": 0.09763296693563461}
+{"call": 33596, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1014562845230103, "best_so_far": 0.09763296693563461}
+{"call": 33597, "smiles": "Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1", "score": -1.0960476398468018, "best_so_far": 0.09763296693563461}
+{"call": 33598, "smiles": "Nc1ccc(CC(=O)NCc2nc3ccccc3o2)cc1", "score": -1.4927712678909302, "best_so_far": 0.09763296693563461}
+{"call": 33599, "smiles": "O=C(CSc1nc2ccccc2s1)Nc1ccc(Br)cc1", "score": -0.9362343549728394, "best_so_far": 0.09763296693563461}
+{"call": 33600, "smiles": "Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1", "score": -1.2028628587722778, "best_so_far": 0.09763296693563461}
+{"call": 33601, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.4095374047756195, "best_so_far": 0.09763296693563461}
+{"call": 33602, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.3656342625617981, "best_so_far": 0.09763296693563461}
+{"call": 33603, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42396268248558044, "best_so_far": 0.09763296693563461}
+{"call": 33604, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.47817423939704895, "best_so_far": 0.09763296693563461}
+{"call": 33605, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45696985721588135, "best_so_far": 0.09763296693563461}
+{"call": 33606, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5240539312362671, "best_so_far": 0.09763296693563461}
+{"call": 33607, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5390781164169312, "best_so_far": 0.09763296693563461}
+{"call": 33608, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3871622085571289, "best_so_far": 0.09763296693563461}
+{"call": 33609, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(O)c(C)c3)CC2)cc1", "score": -0.711054265499115, "best_so_far": 0.09763296693563461}
+{"call": 33610, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3544621765613556, "best_so_far": 0.09763296693563461}
+{"call": 33611, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2ccccc12", "score": -0.5544648766517639, "best_so_far": 0.09763296693563461}
+{"call": 33612, "smiles": "[NH3+]c1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.437400758266449, "best_so_far": 0.09763296693563461}
+{"call": 33613, "smiles": "Cc1nc(C)c(N2CCC(NC(=O)c3ncccc3C)CC2)s1", "score": -0.5082157850265503, "best_so_far": 0.09763296693563461}
+{"call": 33614, "smiles": "Cc1nc(C)c(N2CCC(NC(=O)c3ccccc3F)CC2)s1", "score": -0.5488873720169067, "best_so_far": 0.09763296693563461}
+{"call": 33615, "smiles": "Cc1nc(C)c(N2CCC(NC(=O)c3ncccc3F)CC2)s1", "score": -0.5380099415779114, "best_so_far": 0.09763296693563461}
+{"call": 33616, "smiles": "Cc1nc(C)c(N2CCC(NC(=O)c3ccccc3C)CC2)s1", "score": -0.6280525326728821, "best_so_far": 0.09763296693563461}
+{"call": 33617, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.5029560923576355, "best_so_far": 0.09763296693563461}
+{"call": 33618, "smiles": "O=C(c1ccc(O)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6480516195297241, "best_so_far": 0.09763296693563461}
+{"call": 33619, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34676989912986755, "best_so_far": 0.09763296693563461}
+{"call": 33620, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.418296217918396, "best_so_far": 0.09763296693563461}
+{"call": 33621, "smiles": "Cc1nc(C)c(NC(=O)N2CCN(c3ccccc3F)CC2)s1", "score": -0.5499240756034851, "best_so_far": 0.09763296693563461}
+{"call": 33622, "smiles": "Cc1nc(C)c(C(=O)NC2CCN(c3ccccc3F)CC2)s1", "score": -0.5429605841636658, "best_so_far": 0.09763296693563461}
+{"call": 33623, "smiles": "Cc1nc(C)c(C(=O)N2CCC(Nc3ccccc3Cl)CC2)s1", "score": -0.48662233352661133, "best_so_far": 0.09763296693563461}
+{"call": 33624, "smiles": "Cc1nc(C)c(C(=O)NC2CCN(c3ccccc3Cl)CC2)s1", "score": -0.4627715051174164, "best_so_far": 0.09763296693563461}
+{"call": 33625, "smiles": "Cc1nc(C)c(C(=O)NC2CCN(c3cnn(C)c3)C2)s1", "score": -0.6564908027648926, "best_so_far": 0.09763296693563461}
+{"call": 33626, "smiles": "Cc1nc(C)c(C(=O)N[C@H]2CCN(c3cnn(C)c3)C2)s1", "score": -0.6670061349868774, "best_so_far": 0.09763296693563461}
+{"call": 33627, "smiles": "Cc1nc(C)c(C(=O)NC2CCN(c3cnn(C)c3)C2)s1", "score": -0.7499892711639404, "best_so_far": 0.09763296693563461}
+{"call": 33628, "smiles": "Cc1nc(C)c(C(=O)N[C@H]2CCN(c3cnn(C)c3)C2)s1", "score": -0.6659365296363831, "best_so_far": 0.09763296693563461}
+{"call": 33629, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4847414195537567, "best_so_far": 0.09763296693563461}
+{"call": 33630, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4407738447189331, "best_so_far": 0.09763296693563461}
+{"call": 33631, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.3689799904823303, "best_so_far": 0.09763296693563461}
+{"call": 33632, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1O", "score": -0.606677770614624, "best_so_far": 0.09763296693563461}
+{"call": 33633, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4334417581558228, "best_so_far": 0.09763296693563461}
+{"call": 33634, "smiles": "C[C@@H]1CCCCCN1C(=O)N[C@H]1CCC[C@@H]1c1ccc(Cl)cc1", "score": -0.8595006465911865, "best_so_far": 0.09763296693563461}
+{"call": 33635, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)cc1", "score": -1.179012417793274, "best_so_far": 0.09763296693563461}
+{"call": 33636, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.1389776468276978, "best_so_far": 0.09763296693563461}
+{"call": 33637, "smiles": "O=C(c1ncccc1F)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.8896635174751282, "best_so_far": 0.09763296693563461}
+{"call": 33638, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.154317855834961, "best_so_far": 0.09763296693563461}
+{"call": 33639, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2C2CCCC2)cc1N", "score": -1.1553291082382202, "best_so_far": 0.09763296693563461}
+{"call": 33640, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0983155965805054, "best_so_far": 0.09763296693563461}
+{"call": 33641, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4571199417114258, "best_so_far": 0.09763296693563461}
+{"call": 33642, "smiles": "Oc1cc(-c2ccccc2)c(OCc2ccccc2)cc1Cl", "score": -1.2230358123779297, "best_so_far": 0.09763296693563461}
+{"call": 33643, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCC[NH+]3C)cc2)CC1", "score": -1.1171690225601196, "best_so_far": 0.09763296693563461}
+{"call": 33644, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.7549362778663635, "best_so_far": 0.09763296693563461}
+{"call": 33645, "smiles": "C[C@]1(NC(=O)c2cscn2)CCN(c2ccc(Cl)cc2)C1", "score": -1.1064279079437256, "best_so_far": 0.09763296693563461}
+{"call": 33646, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.0874367952346802, "best_so_far": 0.09763296693563461}
+{"call": 33647, "smiles": "O=C1C[C@H]([NH2+]Cc2ccc(Cl)cc2)CN1c1ccccc1", "score": -1.2916980981826782, "best_so_far": 0.09763296693563461}
+{"call": 33648, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.9046911597251892, "best_so_far": 0.09763296693563461}
+{"call": 33649, "smiles": "Cc1ccc(NC2CCN(C(=O)Cc3ccccc3)CC2)cc1", "score": -1.5126495361328125, "best_so_far": 0.09763296693563461}
+{"call": 33650, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -1.0651919841766357, "best_so_far": 0.09763296693563461}
+{"call": 33651, "smiles": "c1ccc(N2CC[NH+](Cc3nnnn3-c3ccccc3)CC2)cc1", "score": -1.0806924104690552, "best_so_far": 0.09763296693563461}
+{"call": 33652, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0374644994735718, "best_so_far": 0.09763296693563461}
+{"call": 33653, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCC(Cc2ccccc2)CC1", "score": -1.0438374280929565, "best_so_far": 0.09763296693563461}
+{"call": 33654, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0192749500274658, "best_so_far": 0.09763296693563461}
+{"call": 33655, "smiles": "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)C1CCOCC1", "score": -1.0435214042663574, "best_so_far": 0.09763296693563461}
+{"call": 33656, "smiles": "Brc1ccc(CNc2ccc(-c3cccc(Br)c3)cc2)cc1", "score": -1.0437034368515015, "best_so_far": 0.09763296693563461}
+{"call": 33657, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)on1", "score": -1.083482265472412, "best_so_far": 0.09763296693563461}
+{"call": 33658, "smiles": "Cc1ccc(NCc2ccc(N3CCOCC3)nc2)cc1Cl", "score": -1.0826276540756226, "best_so_far": 0.09763296693563461}
+{"call": 33659, "smiles": "C[C@H](Cc1ccc(F)cc1Br)NC(=O)c1ccc(N)nc1", "score": -0.7710075974464417, "best_so_far": 0.09763296693563461}
+{"call": 33660, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(Cl)cc1)c1ccccc1O", "score": -1.1872291564941406, "best_so_far": 0.09763296693563461}
+{"call": 33661, "smiles": "O=C(O)Nc1ccc(N2CCN(CC(F)(F)F)CC2)cc1", "score": -1.3161745071411133, "best_so_far": 0.09763296693563461}
+{"call": 33662, "smiles": "CC(=O)Nc1ccc(COC2CCOCC2)cc1", "score": -1.6956597566604614, "best_so_far": 0.09763296693563461}
+{"call": 33663, "smiles": "Nc1c(Cl)cccc1C(=O)N[C@H]1CCC[C@@H](c2ccccc2)C1", "score": -0.8734793663024902, "best_so_far": 0.09763296693563461}
+{"call": 33664, "smiles": "C[C@@H]1CCCCN1c1ccc(CNC(=O)C(C)(C)C)cc1", "score": -1.2228587865829468, "best_so_far": 0.09763296693563461}
+{"call": 33665, "smiles": "O=C(CC1CCCCC1)N1CCN(Cc2ccccc2O)CC1", "score": -1.3800475597381592, "best_so_far": 0.09763296693563461}
+{"call": 33666, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.594709038734436, "best_so_far": 0.09763296693563461}
+{"call": 33667, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9438211917877197, "best_so_far": 0.09763296693563461}
+{"call": 33668, "smiles": "CCCCC(=O)N1CCN(C(=O)COc2ccccc2)CC1", "score": -1.5896306037902832, "best_so_far": 0.09763296693563461}
+{"call": 33669, "smiles": "O=C(NC1(c2ccc(Br)cc2)COC1)c1ccc(F)cc1", "score": -1.2375338077545166, "best_so_far": 0.09763296693563461}
+{"call": 33670, "smiles": "Cc1c(C(=O)Nc2ccccc2N)ccn1-c1ccc(F)cc1", "score": -0.8376544117927551, "best_so_far": 0.09763296693563461}
+{"call": 33671, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Br)cc2)no1", "score": -1.2458404302597046, "best_so_far": 0.09763296693563461}
+{"call": 33672, "smiles": "Cc1ccc(Cl)cc1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.8343672156333923, "best_so_far": 0.09763296693563461}
+{"call": 33673, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.029199481010437, "best_so_far": 0.09763296693563461}
+{"call": 33674, "smiles": "CC1(C)CC[C@@H]1C(=O)N[C@H]1CCO[C@H]1c1ccc(F)cc1", "score": -1.0824817419052124, "best_so_far": 0.09763296693563461}
+{"call": 33675, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1cccc(F)c1)c1ccccc1Cl", "score": -1.0693365335464478, "best_so_far": 0.09763296693563461}
+{"call": 33676, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cn1", "score": -1.1779319047927856, "best_so_far": 0.09763296693563461}
+{"call": 33677, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0751357078552246, "best_so_far": 0.09763296693563461}
+{"call": 33678, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)C1", "score": -1.0376126766204834, "best_so_far": 0.09763296693563461}
+{"call": 33679, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.051543116569519, "best_so_far": 0.09763296693563461}
+{"call": 33680, "smiles": "Cc1ccc(N2CCCC(C(=O)Nc3ncccn3)C2)c(C)c1", "score": -0.8739296793937683, "best_so_far": 0.09763296693563461}
+{"call": 33681, "smiles": "Cc1cc(C(=O)N2CC[C@@H](Cc3ccc(Br)cc3)C2)no1", "score": -1.10835599899292, "best_so_far": 0.09763296693563461}
+{"call": 33682, "smiles": "O=C(c1cc2ccccc2s1)N1CC[C@H](Cc2ccccc2)C1", "score": -1.106145977973938, "best_so_far": 0.09763296693563461}
+{"call": 33683, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9381711483001709, "best_so_far": 0.09763296693563461}
+{"call": 33684, "smiles": "O=C(c1cc(Br)ccc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.0389275550842285, "best_so_far": 0.09763296693563461}
+{"call": 33685, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0371514558792114, "best_so_far": 0.09763296693563461}
+{"call": 33686, "smiles": "O=C(NCc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1", "score": -1.447322130203247, "best_so_far": 0.09763296693563461}
+{"call": 33687, "smiles": "Cc1cncc(N)c1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.009533166885376, "best_so_far": 0.09763296693563461}
+{"call": 33688, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.49529585242271423, "best_so_far": 0.09763296693563461}
+{"call": 33689, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.04951810836792, "best_so_far": 0.09763296693563461}
+{"call": 33690, "smiles": "O=C(Cc1ccccc1F)Nc1ccc(N2CCOCC2)cc1", "score": -1.3504202365875244, "best_so_far": 0.09763296693563461}
+{"call": 33691, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.2718415260314941, "best_so_far": 0.09763296693563461}
+{"call": 33692, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.52168869972229, "best_so_far": 0.09763296693563461}
+{"call": 33693, "smiles": "O=C(C1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8795714974403381, "best_so_far": 0.09763296693563461}
+{"call": 33694, "smiles": "CC(C)(C)C1CCCC1N1CCN(Cc2ccccc2)CC1", "score": -1.2556180953979492, "best_so_far": 0.09763296693563461}
+{"call": 33695, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.4473222494125366, "best_so_far": 0.09763296693563461}
+{"call": 33696, "smiles": "O=C(c1ccc(O)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.245969295501709, "best_so_far": 0.09763296693563461}
+{"call": 33697, "smiles": "Cc1ccc(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)cc1C", "score": -1.030842661857605, "best_so_far": 0.09763296693563461}
+{"call": 33698, "smiles": "[NH3+]C1(c2ccc(F)cc2)CCN(C(=O)c2ccc(O)c(F)c2)CC1", "score": -0.7919437885284424, "best_so_far": 0.09763296693563461}
+{"call": 33699, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)cc1C", "score": -0.6328474879264832, "best_so_far": 0.09763296693563461}
+{"call": 33700, "smiles": "C[C@@H]1CCN(C(=O)c2ccc(F)c(F)c2)[C@H](c2ccc(F)cc2)C1", "score": -0.501334011554718, "best_so_far": 0.09763296693563461}
+{"call": 33701, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.2688103914260864, "best_so_far": 0.09763296693563461}
+{"call": 33702, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.3263155221939087, "best_so_far": 0.09763296693563461}
+{"call": 33703, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(N)c3)CC2)cc1", "score": -1.1042660474777222, "best_so_far": 0.09763296693563461}
+{"call": 33704, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5271465182304382, "best_so_far": 0.09763296693563461}
+{"call": 33705, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.106015920639038, "best_so_far": 0.09763296693563461}
+{"call": 33706, "smiles": "Cc1ccc(-c2ccc(NC(=O)[C@@H]3CC[NH2+]C[C@@H]3C)cc2)cc1", "score": -1.090057134628296, "best_so_far": 0.09763296693563461}
+{"call": 33707, "smiles": "Cc1cccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1", "score": -1.2423627376556396, "best_so_far": 0.09763296693563461}
+{"call": 33708, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccc(-c3nnnn3C)cc2)c1", "score": -0.6592777967453003, "best_so_far": 0.09763296693563461}
+{"call": 33709, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.108626365661621, "best_so_far": 0.09763296693563461}
+{"call": 33710, "smiles": "Nc1cccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)c1", "score": -1.3036603927612305, "best_so_far": 0.09763296693563461}
+{"call": 33711, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n[nH]1", "score": -1.0138790607452393, "best_so_far": 0.09763296693563461}
+{"call": 33712, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0715535879135132, "best_so_far": 0.09763296693563461}
+{"call": 33713, "smiles": "O=C(NC1CC(F)(F)C1)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -1.180533528327942, "best_so_far": 0.09763296693563461}
+{"call": 33714, "smiles": "Cc1nc([C@@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)n[nH]1", "score": -0.5290848612785339, "best_so_far": 0.09763296693563461}
+{"call": 33715, "smiles": "Cc1nc([C@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)no1", "score": -0.7078397274017334, "best_so_far": 0.09763296693563461}
+{"call": 33716, "smiles": "Cc1cc(O)cc(NC(=O)N2CCC[C@@H]([NH+]3CCCCC3)C2)c1", "score": -1.160255789756775, "best_so_far": 0.09763296693563461}
+{"call": 33717, "smiles": "CC(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1", "score": -1.3197089433670044, "best_so_far": 0.09763296693563461}
+{"call": 33718, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8205077052116394, "best_so_far": 0.09763296693563461}
+{"call": 33719, "smiles": "O=C(O)C1CCN(C(=O)COc2ccc(S)cc2)CC1", "score": -1.5051600933074951, "best_so_far": 0.09763296693563461}
+{"call": 33720, "smiles": "O=C([O-])C1CCN(C(=O)COc2ccc(O)cc2)CC1", "score": -1.5403721332550049, "best_so_far": 0.09763296693563461}
+{"call": 33721, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0209330320358276, "best_so_far": 0.09763296693563461}
+{"call": 33722, "smiles": "O=C(c1ccccn1)N1CC[NH+](Cc2ccc(Cl)cc2F)CC1", "score": -0.8504965901374817, "best_so_far": 0.09763296693563461}
+{"call": 33723, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.1014522314071655, "best_so_far": 0.09763296693563461}
+{"call": 33724, "smiles": "Nc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.03461754322052, "best_so_far": 0.09763296693563461}
+{"call": 33725, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2127083539962769, "best_so_far": 0.09763296693563461}
+{"call": 33726, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(I)cc3)CC2)cc1", "score": -0.9949859380722046, "best_so_far": 0.09763296693563461}
+{"call": 33727, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.2359644174575806, "best_so_far": 0.09763296693563461}
+{"call": 33728, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4cc(O)ccc34)CC2)cc1", "score": -0.8073591589927673, "best_so_far": 0.09763296693563461}
+{"call": 33729, "smiles": "Cc1cc(C(=O)N2C[C@@H](C)OC[C@@H]2c2ccc(F)cc2)ccc1Cl", "score": -0.6513153314590454, "best_so_far": 0.09763296693563461}
+{"call": 33730, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@@H]2C)ccc1Cl", "score": -0.4874023497104645, "best_so_far": 0.09763296693563461}
+{"call": 33731, "smiles": "Cc1ccc(C(=O)N2C[C@H](C)OC[C@@H]2c2ccc(F)cc2)cc1Cl", "score": -0.6103202104568481, "best_so_far": 0.09763296693563461}
+{"call": 33732, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(O)c2)[C@H](c2ccc(F)cc2)CO1", "score": -0.7748995423316956, "best_so_far": 0.09763296693563461}
+{"call": 33733, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3854718804359436, "best_so_far": 0.09763296693563461}
+{"call": 33734, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c1", "score": -0.8175873756408691, "best_so_far": 0.09763296693563461}
+{"call": 33735, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCC4=O)CC2)cc1", "score": -0.8137109279632568, "best_so_far": 0.09763296693563461}
+{"call": 33736, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39597898721694946, "best_so_far": 0.09763296693563461}
+{"call": 33737, "smiles": "Cc1nc([C@@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)no1", "score": -0.708721399307251, "best_so_far": 0.09763296693563461}
+{"call": 33738, "smiles": "Cc1cnc([C@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)s1", "score": -0.6966390013694763, "best_so_far": 0.09763296693563461}
+{"call": 33739, "smiles": "Cc1cnc([C@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)s1", "score": -0.612942636013031, "best_so_far": 0.09763296693563461}
+{"call": 33740, "smiles": "Cc1cnc([C@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)s1", "score": -0.5961940884590149, "best_so_far": 0.09763296693563461}
+{"call": 33741, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(N)c2)CCN1c1ccc(F)cc1", "score": -0.49490007758140564, "best_so_far": 0.09763296693563461}
+{"call": 33742, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC(O)(c2ccc(F)cc2)CC1", "score": -0.8084971904754639, "best_so_far": 0.09763296693563461}
+{"call": 33743, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5907127857208252, "best_so_far": 0.09763296693563461}
+{"call": 33744, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)cc1F", "score": -0.6629474759101868, "best_so_far": 0.09763296693563461}
+{"call": 33745, "smiles": "Cn1cnnc1-c1ccc(NC(=O)c2ccc(F)cc2F)cc1", "score": -0.7106167078018188, "best_so_far": 0.09763296693563461}
+{"call": 33746, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3nnnn3C)cc2)c(C)c1", "score": -0.7127504944801331, "best_so_far": 0.09763296693563461}
+{"call": 33747, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2nncn2C)cc1", "score": -0.7698832750320435, "best_so_far": 0.09763296693563461}
+{"call": 33748, "smiles": "Cn1nnnc1-c1ccc(NC(=O)c2ccc(Br)cc2F)cc1", "score": -0.49857309460639954, "best_so_far": 0.09763296693563461}
+{"call": 33749, "smiles": "Cc1csc(NC(=O)N2CCC[C@H](c3noc(C)n3)C2)n1", "score": -0.8495686054229736, "best_so_far": 0.09763296693563461}
+{"call": 33750, "smiles": "Cc1nc([C@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)n[nH]1", "score": -0.5319398641586304, "best_so_far": 0.09763296693563461}
+{"call": 33751, "smiles": "Cc1nc([C@@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)no1", "score": -0.7085333466529846, "best_so_far": 0.09763296693563461}
+{"call": 33752, "smiles": "Cc1cnc([C@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)[nH]1", "score": -0.6936407685279846, "best_so_far": 0.09763296693563461}
+{"call": 33753, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.4321427345275879, "best_so_far": 0.09763296693563461}
+{"call": 33754, "smiles": "Cc1ccc(C(=O)N2CCC([NH3+])(c3ccc(F)cc3)CC2)cc1F", "score": -0.8351370692253113, "best_so_far": 0.09763296693563461}
+{"call": 33755, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(O)c2)CCN1c1ccc(F)cc1", "score": -0.6084771156311035, "best_so_far": 0.09763296693563461}
+{"call": 33756, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(Cl)cc1", "score": -0.4374702572822571, "best_so_far": 0.09763296693563461}
+{"call": 33757, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5967227816581726, "best_so_far": 0.09763296693563461}
+{"call": 33758, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6170501112937927, "best_so_far": 0.09763296693563461}
+{"call": 33759, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5313547849655151, "best_so_far": 0.09763296693563461}
+{"call": 33760, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5269434452056885, "best_so_far": 0.09763296693563461}
+{"call": 33761, "smiles": "CS(=O)(=O)C1CCCN(C(=O)C2CCC(c3ccccc3)CC2)C1", "score": -1.0980838537216187, "best_so_far": 0.09763296693563461}
+{"call": 33762, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCOCC1", "score": -1.0625267028808594, "best_so_far": 0.09763296693563461}
+{"call": 33763, "smiles": "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(O)cc2)C1", "score": -1.4430367946624756, "best_so_far": 0.09763296693563461}
+{"call": 33764, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8921270370483398, "best_so_far": 0.09763296693563461}
+{"call": 33765, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)C1", "score": -1.2312698364257812, "best_so_far": 0.09763296693563461}
+{"call": 33766, "smiles": "C[NH+]1CCC[C@H](CNC(=O)Nc2ccccc2)C1", "score": -1.6705341339111328, "best_so_far": 0.09763296693563461}
+{"call": 33767, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1033732891082764, "best_so_far": 0.09763296693563461}
+{"call": 33768, "smiles": "O=C([O-])N1CCC[C@@H](C(=O)N2CCC(n3ccnn3)CC2)C1", "score": -0.9553821086883545, "best_so_far": 0.09763296693563461}
+{"call": 33769, "smiles": "C[C@@H]1C[C@@H](NC(=O)N2CC[NH+](C)CC2)CC[C@@H]1c1ccccc1", "score": -1.0844861268997192, "best_so_far": 0.09763296693563461}
+{"call": 33770, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8127838969230652, "best_so_far": 0.09763296693563461}
+{"call": 33771, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5046021342277527, "best_so_far": 0.09763296693563461}
+{"call": 33772, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.107879638671875, "best_so_far": 0.09763296693563461}
+{"call": 33773, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.212506890296936, "best_so_far": 0.09763296693563461}
+{"call": 33774, "smiles": "O=C(NC1CCCCCC1)c1ccc(O)cc1", "score": -1.68058180809021, "best_so_far": 0.09763296693563461}
+{"call": 33775, "smiles": "C[C@@H]1CCCC[NH+]1CC(=O)NCc1ccc2c(c1)OCO2", "score": -1.414495825767517, "best_so_far": 0.09763296693563461}
+{"call": 33776, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(Br)cc2)cc1", "score": -1.4987531900405884, "best_so_far": 0.09763296693563461}
+{"call": 33777, "smiles": "C[C@H]1Cc2cc(CNC(=O)c3ccccc3[S])ccc2O1", "score": -1.1137442588806152, "best_so_far": 0.09763296693563461}
+{"call": 33778, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.231773853302002, "best_so_far": 0.09763296693563461}
+{"call": 33779, "smiles": "O=C(c1ccccc1)N1CCN(CCc2ccc(F)cc2)CC1", "score": -1.3449528217315674, "best_so_far": 0.09763296693563461}
+{"call": 33780, "smiles": "O=C(c1ccc(-c2ccccc2)cc1)N1CCC(=NC2CCCCC2)CC1", "score": -0.9482128024101257, "best_so_far": 0.09763296693563461}
+{"call": 33781, "smiles": "c1cc(N2CCOCC2)ncc1-c1nc(CC2CCCCC2)no1", "score": -1.1743608713150024, "best_so_far": 0.09763296693563461}
+{"call": 33782, "smiles": "COc1cccc(CNC(=O)c2ccc(C)s2)c1", "score": -1.6198890209197998, "best_so_far": 0.09763296693563461}
+{"call": 33783, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)n1", "score": -0.9725260138511658, "best_so_far": 0.09763296693563461}
+{"call": 33784, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.2362979650497437, "best_so_far": 0.09763296693563461}
+{"call": 33785, "smiles": "Nc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1", "score": -1.3919589519500732, "best_so_far": 0.09763296693563461}
+{"call": 33786, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.0109912157058716, "best_so_far": 0.09763296693563461}
+{"call": 33787, "smiles": "Fc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1Cl", "score": -1.175516963005066, "best_so_far": 0.09763296693563461}
+{"call": 33788, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.219556212425232, "best_so_far": 0.09763296693563461}
+{"call": 33789, "smiles": "Cn1cc(C(=O)NCC2CC[NH+](C)CC2)c2ccccc21", "score": -1.1863771677017212, "best_so_far": 0.09763296693563461}
+{"call": 33790, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125191688537598, "best_so_far": 0.09763296693563461}
+{"call": 33791, "smiles": "COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1", "score": -1.3843834400177002, "best_so_far": 0.09763296693563461}
+{"call": 33792, "smiles": "CCCCc1nc(C2CCN(C(=O)c3ccc(C)o3)CC2)no1", "score": -1.020149827003479, "best_so_far": 0.09763296693563461}
+{"call": 33793, "smiles": "CCOc1ccc(CNc2ccc(Cl)cc2N)cc1", "score": -1.5368633270263672, "best_so_far": 0.09763296693563461}
+{"call": 33794, "smiles": "[NH3+][C@H]1C[C@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C1", "score": -1.0993359088897705, "best_so_far": 0.09763296693563461}
+{"call": 33795, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9553021788597107, "best_so_far": 0.09763296693563461}
+{"call": 33796, "smiles": "Nc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0538177490234375, "best_so_far": 0.09763296693563461}
+{"call": 33797, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.2072592973709106, "best_so_far": 0.09763296693563461}
+{"call": 33798, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(O)cc2)CC1", "score": -1.1814745664596558, "best_so_far": 0.09763296693563461}
+{"call": 33799, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.2054649591445923, "best_so_far": 0.09763296693563461}
+{"call": 33800, "smiles": "Cc1ccc(O)cc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.176604151725769, "best_so_far": 0.09763296693563461}
+{"call": 33801, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1", "score": -0.976051390171051, "best_so_far": 0.09763296693563461}
+{"call": 33802, "smiles": "O=C(Nc1ccc2nc[nH]c2c1)[C@H]1CCC[NH+]1C1CCCCC1", "score": -0.9923708438873291, "best_so_far": 0.09763296693563461}
+{"call": 33803, "smiles": "CC(C)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.0835249423980713, "best_so_far": 0.09763296693563461}
+{"call": 33804, "smiles": "CCC1CC[NH+](C2CCN(C(=O)c3ccc(F)cn3)CC2)CC1", "score": -0.8725393414497375, "best_so_far": 0.09763296693563461}
+{"call": 33805, "smiles": "Cc1cccc(C(=O)NC2CC(c3cccc(F)c3)C2)c1", "score": -1.1741408109664917, "best_so_far": 0.09763296693563461}
+{"call": 33806, "smiles": "COc1ccc(C(=O)N2CC[C@@H]([NH+]3CCOCC3)[C@@H](C)C2)cc1", "score": -1.1407837867736816, "best_so_far": 0.09763296693563461}
+{"call": 33807, "smiles": "C[C@@H](C1CCOCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0262634754180908, "best_so_far": 0.09763296693563461}
+{"call": 33808, "smiles": "Cc1ccc(C(=O)N2CCC(N(C)C3CCOCC3)CC2)cc1", "score": -1.1304203271865845, "best_so_far": 0.09763296693563461}
+{"call": 33809, "smiles": "O=C(c1ccccc1F)N1CCC[C@H](Cc2ccc(F)cc2)C1", "score": -1.0060118436813354, "best_so_far": 0.09763296693563461}
+{"call": 33810, "smiles": "Cc1ccccc1C[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1", "score": -1.1406241655349731, "best_so_far": 0.09763296693563461}
+{"call": 33811, "smiles": "COc1ccc(C2CCCN(C(=O)c3ccc(I)cc3)C2)cc1", "score": -1.0467679500579834, "best_so_far": 0.09763296693563461}
+{"call": 33812, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ncccc1F", "score": -0.9411754608154297, "best_so_far": 0.09763296693563461}
+{"call": 33813, "smiles": "Cn1cc(C(=O)N[C@@H]2CCO[C@@H]2c2cccc(Cl)c2)cn1", "score": -1.092614769935608, "best_so_far": 0.09763296693563461}
+{"call": 33814, "smiles": "Cc1ccc2[nH]c(C(=O)NCc3cccc(Br)c3)cc2c1", "score": -1.012632966041565, "best_so_far": 0.09763296693563461}
+{"call": 33815, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3cccc(F)c3)CC2)cc1", "score": -1.2577309608459473, "best_so_far": 0.09763296693563461}
+{"call": 33816, "smiles": "C[NH+]1CCN(c2ccc(NCc3cccc(Br)c3)cn2)CC1", "score": -1.086715817451477, "best_so_far": 0.09763296693563461}
+{"call": 33817, "smiles": "Cc1nnc(NC(=O)[C@H]2CC[C@H](c3ccc(F)cc3)C2)s1", "score": -0.7779563069343567, "best_so_far": 0.09763296693563461}
+{"call": 33818, "smiles": "N#Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1", "score": -1.5251121520996094, "best_so_far": 0.09763296693563461}
+{"call": 33819, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1493428945541382, "best_so_far": 0.09763296693563461}
+{"call": 33820, "smiles": "O=C(Nc1ccc2nonc2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8472659587860107, "best_so_far": 0.09763296693563461}
+{"call": 33821, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC([NH+]3CCOCC3)CC2)cc1", "score": -1.1978583335876465, "best_so_far": 0.09763296693563461}
+{"call": 33822, "smiles": "Cn1nccc1C(=O)N1CCCC1Cc1ccc(Br)cc1", "score": -0.8948429226875305, "best_so_far": 0.09763296693563461}
+{"call": 33823, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1", "score": -0.9630125164985657, "best_so_far": 0.09763296693563461}
+{"call": 33824, "smiles": "COc1ccc(C2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.1636419296264648, "best_so_far": 0.09763296693563461}
+{"call": 33825, "smiles": "Cc1cccnc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.936468780040741, "best_so_far": 0.09763296693563461}
+{"call": 33826, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9188267588615417, "best_so_far": 0.09763296693563461}
+{"call": 33827, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.1504473686218262, "best_so_far": 0.09763296693563461}
+{"call": 33828, "smiles": "Cc1nnc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)s1", "score": -0.7898876070976257, "best_so_far": 0.09763296693563461}
+{"call": 33829, "smiles": "O=C(Nc1ccc2ncsc2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7683430314064026, "best_so_far": 0.09763296693563461}
+{"call": 33830, "smiles": "Cc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1F", "score": -1.0517545938491821, "best_so_far": 0.09763296693563461}
+{"call": 33831, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(F)c1", "score": -1.022343635559082, "best_so_far": 0.09763296693563461}
+{"call": 33832, "smiles": "CN1CCN(c2ccc(C(=O)Nc3ccccc3Br)cc2)CC1", "score": -1.039259433746338, "best_so_far": 0.09763296693563461}
+{"call": 33833, "smiles": "COC1CC[NH+](C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1", "score": -1.0555092096328735, "best_so_far": 0.09763296693563461}
+{"call": 33834, "smiles": "COc1ccc(C(=O)N2CCC[C@H]([NH+]3CCC[C@@H](O)C3)C2)cc1", "score": -1.1520189046859741, "best_so_far": 0.09763296693563461}
+{"call": 33835, "smiles": "COc1ccc(C(=O)N2CCC([NH+]3CCC[C@@H](O)C3)CC2)cc1", "score": -1.1869169473648071, "best_so_far": 0.09763296693563461}
+{"call": 33836, "smiles": "CCC1CC[NH+](C2CCN(C(=O)c3ccc(C)nc3)CC2)CC1", "score": -0.9615882039070129, "best_so_far": 0.09763296693563461}
+{"call": 33837, "smiles": "Cn1cc(C(=O)N2CCC[C@H]2Cc2cccc(F)c2)cn1", "score": -1.2115490436553955, "best_so_far": 0.09763296693563461}
+{"call": 33838, "smiles": "Cc1[nH]c(C(=O)N2CCC[C@@H]2Cc2ccc(I)cc2)c[nH+]1", "score": -1.000737190246582, "best_so_far": 0.09763296693563461}
+{"call": 33839, "smiles": "Cc1n[nH]cc1C(=O)N1CCC[C@H]1Cc1ccc(Cl)cc1", "score": -0.8709246516227722, "best_so_far": 0.09763296693563461}
+{"call": 33840, "smiles": "Cc1cccnc1C(=O)N1CCC(Oc2ccc(N)cc2)CC1", "score": -1.05670964717865, "best_so_far": 0.09763296693563461}
+{"call": 33841, "smiles": "COc1ccc(C(=O)N2CCC[C@@H](c3ccc(C)cc3)C2)cc1", "score": -1.1272639036178589, "best_so_far": 0.09763296693563461}
+{"call": 33842, "smiles": "COc1ccccc1C(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.9739327430725098, "best_so_far": 0.09763296693563461}
+{"call": 33843, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC[C@@H](Cc2ccccc2F)C1", "score": -0.9234015345573425, "best_so_far": 0.09763296693563461}
+{"call": 33844, "smiles": "O=C(c1ccccc1F)N1CCC[C@@H](Oc2ccc(F)cc2)C1", "score": -1.2008920907974243, "best_so_far": 0.09763296693563461}
+{"call": 33845, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "score": -0.8625564575195312, "best_so_far": 0.09763296693563461}
+{"call": 33846, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8496710062026978, "best_so_far": 0.09763296693563461}
+{"call": 33847, "smiles": "O=C(NC1(c2ccc(F)cc2)CCC1)c1cccc(F)c1", "score": -1.3509188890457153, "best_so_far": 0.09763296693563461}
+{"call": 33848, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9194956421852112, "best_so_far": 0.09763296693563461}
+{"call": 33849, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8078395128250122, "best_so_far": 0.09763296693563461}
+{"call": 33850, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.369919091463089, "best_so_far": 0.09763296693563461}
+{"call": 33851, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4ncc(C)cc4c3)CC2)cc1", "score": -0.606721818447113, "best_so_far": 0.09763296693563461}
+{"call": 33852, "smiles": "O=C(c1cccc2nc(Cl)ccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.433680921792984, "best_so_far": 0.09763296693563461}
+{"call": 33853, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(C)cc3)CC2)cn1", "score": -1.0417053699493408, "best_so_far": 0.09763296693563461}
+{"call": 33854, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.0543391704559326, "best_so_far": 0.09763296693563461}
+{"call": 33855, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(I)cc3)CC2)cc1", "score": -0.9424283504486084, "best_so_far": 0.09763296693563461}
+{"call": 33856, "smiles": "N#CCc1cccc(C(=O)N2CCC(c3ccccc3)CC2)c1F", "score": -0.8488960862159729, "best_so_far": 0.09763296693563461}
+{"call": 33857, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4063532054424286, "best_so_far": 0.09763296693563461}
+{"call": 33858, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5079527497291565, "best_so_far": 0.09763296693563461}
+{"call": 33859, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5168031454086304, "best_so_far": 0.09763296693563461}
+{"call": 33860, "smiles": "Cc1ccc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cccc2n1", "score": -0.4729729890823364, "best_so_far": 0.09763296693563461}
+{"call": 33861, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.468877911567688, "best_so_far": 0.09763296693563461}
+{"call": 33862, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5204818844795227, "best_so_far": 0.09763296693563461}
+{"call": 33863, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5967157483100891, "best_so_far": 0.09763296693563461}
+{"call": 33864, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44158101081848145, "best_so_far": 0.09763296693563461}
+{"call": 33865, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8071699142456055, "best_so_far": 0.09763296693563461}
+{"call": 33866, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.5902612209320068, "best_so_far": 0.09763296693563461}
+{"call": 33867, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5167981386184692, "best_so_far": 0.09763296693563461}
+{"call": 33868, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.49308931827545166, "best_so_far": 0.09763296693563461}
+{"call": 33869, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.6816684007644653, "best_so_far": 0.09763296693563461}
+{"call": 33870, "smiles": "O=C(Nc1ccc2[nH]nnc2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8283136487007141, "best_so_far": 0.09763296693563461}
+{"call": 33871, "smiles": "O=C(Nc1cccc2sccc12)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8100667595863342, "best_so_far": 0.09763296693563461}
+{"call": 33872, "smiles": "O=C(Nc1n[nH]c2ccccc12)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7790951132774353, "best_so_far": 0.09763296693563461}
+{"call": 33873, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cn1", "score": -1.230878233909607, "best_so_far": 0.09763296693563461}
+{"call": 33874, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)C1", "score": -1.0910861492156982, "best_so_far": 0.09763296693563461}
+{"call": 33875, "smiles": "Cc1csc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)n1", "score": -0.9394748210906982, "best_so_far": 0.09763296693563461}
+{"call": 33876, "smiles": "Cc1nnc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)s1", "score": -0.8853438496589661, "best_so_far": 0.09763296693563461}
+{"call": 33877, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4449145197868347, "best_so_far": 0.09763296693563461}
+{"call": 33878, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(Br)cc4)CC3)cc2n1", "score": -0.31393131613731384, "best_so_far": 0.09763296693563461}
+{"call": 33879, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44086208939552307, "best_so_far": 0.09763296693563461}
+{"call": 33880, "smiles": "O=C(c1c(Br)ccc2ccccc12)N1CCC(c2ccc(O)cc2)CC1", "score": -0.5182394981384277, "best_so_far": 0.09763296693563461}
+{"call": 33881, "smiles": "Cc1cc(CC#N)ccc1C(=O)N1CCC(c2ccccc2)CC1", "score": -0.9587576389312744, "best_so_far": 0.09763296693563461}
+{"call": 33882, "smiles": "N#CCc1ccc(C(=O)N2CCC(c3ccccc3)CC2)c(F)c1", "score": -0.898844301700592, "best_so_far": 0.09763296693563461}
+{"call": 33883, "smiles": "CC(C)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.0817855596542358, "best_so_far": 0.09763296693563461}
+{"call": 33884, "smiles": "CC(C)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.0765775442123413, "best_so_far": 0.09763296693563461}
+{"call": 33885, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cn1", "score": -1.1081517934799194, "best_so_far": 0.09763296693563461}
+{"call": 33886, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0945196151733398, "best_so_far": 0.09763296693563461}
+{"call": 33887, "smiles": "Cc1ccc([C@H]2C[C@H](NC(=O)c3ccc([NH3+])cc3)C2)cc1", "score": -1.25821053981781, "best_so_far": 0.09763296693563461}
+{"call": 33888, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.8869782090187073, "best_so_far": 0.09763296693563461}
+{"call": 33889, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0171058177947998, "best_so_far": 0.09763296693563461}
+{"call": 33890, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.202243685722351, "best_so_far": 0.09763296693563461}
+{"call": 33891, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9513270258903503, "best_so_far": 0.09763296693563461}
+{"call": 33892, "smiles": "C[NH+]1CCC[C@H]1CNC(=O)Nc1ccc(Br)cc1", "score": -1.44085693359375, "best_so_far": 0.09763296693563461}
+{"call": 33893, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.9350517392158508, "best_so_far": 0.09763296693563461}
+{"call": 33894, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846171379089355, "best_so_far": 0.09763296693563461}
+{"call": 33895, "smiles": "O=C(c1ccc(O)cc1Br)N1CCC[C@@H](Cc2ccccc2)C1", "score": -1.1441123485565186, "best_so_far": 0.09763296693563461}
+{"call": 33896, "smiles": "C[C@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(C)(C)C", "score": -0.8136695623397827, "best_so_far": 0.09763296693563461}
+{"call": 33897, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.706783652305603, "best_so_far": 0.09763296693563461}
+{"call": 33898, "smiles": "Nc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1O", "score": -1.3120888471603394, "best_so_far": 0.09763296693563461}
+{"call": 33899, "smiles": "Cn1ccc(C(=O)Nc2ccnn2-c2ccc(F)cc2)n1", "score": -1.0313329696655273, "best_so_far": 0.09763296693563461}
+{"call": 33900, "smiles": "Cc1ccccc1CSc1nnc(O)n1-c1cccc(F)c1", "score": -0.8420255184173584, "best_so_far": 0.09763296693563461}
+{"call": 33901, "smiles": "Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CCCC2", "score": -0.8142172694206238, "best_so_far": 0.09763296693563461}
+{"call": 33902, "smiles": "Cc1nc(NC(=O)C(=O)N2CCN(C3CC3)CC2)cs1", "score": -0.9695467948913574, "best_so_far": 0.09763296693563461}
+{"call": 33903, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.343638300895691, "best_so_far": 0.09763296693563461}
+{"call": 33904, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9025893211364746, "best_so_far": 0.09763296693563461}
+{"call": 33905, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(-c2ccccc2)nc1", "score": -0.848106324672699, "best_so_far": 0.09763296693563461}
+{"call": 33906, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(Cl)c1", "score": -0.9318632483482361, "best_so_far": 0.09763296693563461}
+{"call": 33907, "smiles": "[NH3+][C@@H]1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.1857061386108398, "best_so_far": 0.09763296693563461}
+{"call": 33908, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@@H]1CC(=O)N(C2CC2)C1", "score": -0.7821745872497559, "best_so_far": 0.09763296693563461}
+{"call": 33909, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1732908487319946, "best_so_far": 0.09763296693563461}
+{"call": 33910, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2)c(C)c1", "score": -1.202876091003418, "best_so_far": 0.09763296693563461}
+{"call": 33911, "smiles": "O=C(NCCOC1CCCCC1)c1ccc(Br)[nH]1", "score": -1.5654138326644897, "best_so_far": 0.09763296693563461}
+{"call": 33912, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.4167943596839905, "best_so_far": 0.09763296693563461}
+{"call": 33913, "smiles": "Cc1cc(NC(=O)c2ccc(-c3noc(C)n3)cc2)no1", "score": -1.2760993242263794, "best_so_far": 0.09763296693563461}
+{"call": 33914, "smiles": "O=C([O-])[C@@H]1CCCCN1C(=O)Nc1ccc(F)c(F)c1", "score": -0.9910502433776855, "best_so_far": 0.09763296693563461}
+{"call": 33915, "smiles": "Cc1ccccc1NC(=O)N1CC[C@H](c2ccccc2)[C@@H](C)C1", "score": -1.0524802207946777, "best_so_far": 0.09763296693563461}
+{"call": 33916, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.083993911743164, "best_so_far": 0.09763296693563461}
+{"call": 33917, "smiles": "O=C(Nc1ncccc1O)c1cccc(-c2ccc(Cl)cc2)n1", "score": -0.8417405486106873, "best_so_far": 0.09763296693563461}
+{"call": 33918, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.3630146980285645, "best_so_far": 0.09763296693563461}
+{"call": 33919, "smiles": "CC(C)[NH+]1CCC[C@@H](NC(=O)N2CCC3(CCO3)CC2)C1", "score": -1.4115742444992065, "best_so_far": 0.09763296693563461}
+{"call": 33920, "smiles": "CC1(C)CN(C(=O)NCCc2ccc(F)cc2Br)CCO1", "score": -1.1614787578582764, "best_so_far": 0.09763296693563461}
+{"call": 33921, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4131481647491455, "best_so_far": 0.09763296693563461}
+{"call": 33922, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)cc1C", "score": -0.6087132096290588, "best_so_far": 0.09763296693563461}
+{"call": 33923, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.2815067172050476, "best_so_far": 0.09763296693563461}
+{"call": 33924, "smiles": "CC(=O)Nc1ccc(C(=O)N2CC(C)OC(C)C2)cc1", "score": -1.4313700199127197, "best_so_far": 0.09763296693563461}
+{"call": 33925, "smiles": "O=C(c1ccccc1)N1CCN(c2ccc(C3CC3)nn2)CC1", "score": -0.8961102962493896, "best_so_far": 0.09763296693563461}
+{"call": 33926, "smiles": "O=C(c1ccc(C2CC2)cc1)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -1.1444580554962158, "best_so_far": 0.09763296693563461}
+{"call": 33927, "smiles": "O=C(C1CC[NH+](C2CC2)CC1)N1CCC(c2ccccc2)CC1", "score": -1.0718824863433838, "best_so_far": 0.09763296693563461}
+{"call": 33928, "smiles": "O=C([C@H]1CCO[C@H](C2CC2)C1)N1CCC(c2ccccc2)CC1", "score": -1.1654417514801025, "best_so_far": 0.09763296693563461}
+{"call": 33929, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.107934594154358, "best_so_far": 0.09763296693563461}
+{"call": 33930, "smiles": "O=C(c1cccc(F)c1)N1CC[NH+](Cc2ccccc2Br)CC1", "score": -0.9310782551765442, "best_so_far": 0.09763296693563461}
+{"call": 33931, "smiles": "[NH3+]CC1CCN(C(=O)[C@@H]2CCO[C@@H](c3ccc(Cl)cc3)C2)CC1", "score": -1.0757794380187988, "best_so_far": 0.09763296693563461}
+{"call": 33932, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc([O-])cc2)CC1", "score": -0.672350287437439, "best_so_far": 0.09763296693563461}
+{"call": 33933, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3871692717075348, "best_so_far": 0.09763296693563461}
+{"call": 33934, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1Br)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6586180329322815, "best_so_far": 0.09763296693563461}
+{"call": 33935, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.29579153656959534, "best_so_far": 0.09763296693563461}
+{"call": 33936, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9316302537918091, "best_so_far": 0.09763296693563461}
+{"call": 33937, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCOC2(CC[NH2+]CC2)C1", "score": -1.0814213752746582, "best_so_far": 0.09763296693563461}
+{"call": 33938, "smiles": "O=C(Nc1ccc(Cl)nc1)C1CCN(c2ccccc2F)CC1", "score": -0.8146597146987915, "best_so_far": 0.09763296693563461}
+{"call": 33939, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1cc(F)ccc1Br", "score": -0.8759343028068542, "best_so_far": 0.09763296693563461}
+{"call": 33940, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(-c2ccccc2)cc1", "score": -0.9675409197807312, "best_so_far": 0.09763296693563461}
+{"call": 33941, "smiles": "CC1(O)CN(Cc2ccccc2)CCN1Cc1ccccc1", "score": -1.5628241300582886, "best_so_far": 0.09763296693563461}
+{"call": 33942, "smiles": "COc1nc(C#N)ccc1C[NH+]1CCC(c2ccccc2)CC1", "score": -1.1105377674102783, "best_so_far": 0.09763296693563461}
+{"call": 33943, "smiles": "COc1ccc(C[NH+]2CCc3nc(-c4ccccc4)[nH]c3C2)cc1", "score": -0.9458370804786682, "best_so_far": 0.09763296693563461}
+{"call": 33944, "smiles": "O=[N+]([O-])c1ccc(C[NH+]2CCc3ccc(-c4ccccc4)cc3C2)cc1", "score": -0.9464165568351746, "best_so_far": 0.09763296693563461}
+{"call": 33945, "smiles": "O=C(c1ccc(Cl)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.186606526374817, "best_so_far": 0.09763296693563461}
+{"call": 33946, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.1068094968795776, "best_so_far": 0.09763296693563461}
+{"call": 33947, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0829566717147827, "best_so_far": 0.09763296693563461}
+{"call": 33948, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1", "score": -1.0128518342971802, "best_so_far": 0.09763296693563461}
+{"call": 33949, "smiles": "Cc1cnc(NC(=O)c2cc(-c3ccccc3)oc2C)c(O)c1", "score": -0.9615356922149658, "best_so_far": 0.09763296693563461}
+{"call": 33950, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.374633550643921, "best_so_far": 0.09763296693563461}
+{"call": 33951, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9643318057060242, "best_so_far": 0.09763296693563461}
+{"call": 33952, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.5174511671066284, "best_so_far": 0.09763296693563461}
+{"call": 33953, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.2853061854839325, "best_so_far": 0.09763296693563461}
+{"call": 33954, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.5077643394470215, "best_so_far": 0.09763296693563461}
+{"call": 33955, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4762505292892456, "best_so_far": 0.09763296693563461}
+{"call": 33956, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41830772161483765, "best_so_far": 0.09763296693563461}
+{"call": 33957, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4558686912059784, "best_so_far": 0.09763296693563461}
+{"call": 33958, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.83273845911026, "best_so_far": 0.09763296693563461}
+{"call": 33959, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39124515652656555, "best_so_far": 0.09763296693563461}
+{"call": 33960, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.4064596891403198, "best_so_far": 0.09763296693563461}
+{"call": 33961, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6528646945953369, "best_so_far": 0.09763296693563461}
+{"call": 33962, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.5320522785186768, "best_so_far": 0.09763296693563461}
+{"call": 33963, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5094482898712158, "best_so_far": 0.09763296693563461}
+{"call": 33964, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6042363047599792, "best_so_far": 0.09763296693563461}
+{"call": 33965, "smiles": "Cc1cc(F)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.49221307039260864, "best_so_far": 0.09763296693563461}
+{"call": 33966, "smiles": "Cc1cc(C)cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c1", "score": -0.6009367108345032, "best_so_far": 0.09763296693563461}
+{"call": 33967, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.48059189319610596, "best_so_far": 0.09763296693563461}
+{"call": 33968, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41906967759132385, "best_so_far": 0.09763296693563461}
+{"call": 33969, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(C)c(Cl)c3)CC2)ccc1Cl", "score": -0.4978278577327728, "best_so_far": 0.09763296693563461}
+{"call": 33970, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210445284843445, "best_so_far": 0.09763296693563461}
+{"call": 33971, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.414686918258667, "best_so_far": 0.09763296693563461}
+{"call": 33972, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Br)c2)CC1", "score": -0.25808677077293396, "best_so_far": 0.09763296693563461}
+{"call": 33973, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.5704643726348877, "best_so_far": 0.09763296693563461}
+{"call": 33974, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5271233916282654, "best_so_far": 0.09763296693563461}
+{"call": 33975, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3995181620121002, "best_so_far": 0.09763296693563461}
+{"call": 33976, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6258761286735535, "best_so_far": 0.09763296693563461}
+{"call": 33977, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.45613449811935425, "best_so_far": 0.09763296693563461}
+{"call": 33978, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46082746982574463, "best_so_far": 0.09763296693563461}
+{"call": 33979, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8871172070503235, "best_so_far": 0.09763296693563461}
+{"call": 33980, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40008267760276794, "best_so_far": 0.09763296693563461}
+{"call": 33981, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0273531675338745, "best_so_far": 0.09763296693563461}
+{"call": 33982, "smiles": "Cc1nccnc1NC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.008960485458374, "best_so_far": 0.09763296693563461}
+{"call": 33983, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2cccc(F)c2)CC1", "score": -1.1725966930389404, "best_so_far": 0.09763296693563461}
+{"call": 33984, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9188300967216492, "best_so_far": 0.09763296693563461}
+{"call": 33985, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.474770724773407, "best_so_far": 0.09763296693563461}
+{"call": 33986, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34956854581832886, "best_so_far": 0.09763296693563461}
+{"call": 33987, "smiles": "Nc1cc(N2CCN(C(=O)c3ccc(Cl)c(F)c3)CC2)ccc1F", "score": -0.46619701385498047, "best_so_far": 0.09763296693563461}
+{"call": 33988, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1O", "score": -0.7078828811645508, "best_so_far": 0.09763296693563461}
+{"call": 33989, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42105329036712646, "best_so_far": 0.09763296693563461}
+{"call": 33990, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6147861480712891, "best_so_far": 0.09763296693563461}
+{"call": 33991, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41900938749313354, "best_so_far": 0.09763296693563461}
+{"call": 33992, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.43735384941101074, "best_so_far": 0.09763296693563461}
+{"call": 33993, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.4893088936805725, "best_so_far": 0.09763296693563461}
+{"call": 33994, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6491192579269409, "best_so_far": 0.09763296693563461}
+{"call": 33995, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(F)c(C)c3)CC2)cc1", "score": -0.6916651725769043, "best_so_far": 0.09763296693563461}
+{"call": 33996, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9475278258323669, "best_so_far": 0.09763296693563461}
+{"call": 33997, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6253682971000671, "best_so_far": 0.09763296693563461}
+{"call": 33998, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846855640411377, "best_so_far": 0.09763296693563461}
+{"call": 33999, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5744175910949707, "best_so_far": 0.09763296693563461}
+{"call": 34000, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608452022075653, "best_so_far": 0.09763296693563461}
+{"call": 34001, "smiles": "O=C(c1ccc(F)c2ncccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3952927589416504, "best_so_far": 0.09763296693563461}
+{"call": 34002, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ncccc12", "score": -0.3814602494239807, "best_so_far": 0.09763296693563461}
+{"call": 34003, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4nc(C)ccc34)CC2)cc1", "score": -0.5606780648231506, "best_so_far": 0.09763296693563461}
+{"call": 34004, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5100926160812378, "best_so_far": 0.09763296693563461}
+{"call": 34005, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6531317830085754, "best_so_far": 0.09763296693563461}
+{"call": 34006, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5236623883247375, "best_so_far": 0.09763296693563461}
+{"call": 34007, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7951710820198059, "best_so_far": 0.09763296693563461}
+{"call": 34008, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4707287549972534, "best_so_far": 0.09763296693563461}
+{"call": 34009, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5445064902305603, "best_so_far": 0.09763296693563461}
+{"call": 34010, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.478340208530426, "best_so_far": 0.09763296693563461}
+{"call": 34011, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5708430409431458, "best_so_far": 0.09763296693563461}
+{"call": 34012, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.6364856362342834, "best_so_far": 0.09763296693563461}
+{"call": 34013, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5183629989624023, "best_so_far": 0.09763296693563461}
+{"call": 34014, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5721378326416016, "best_so_far": 0.09763296693563461}
+{"call": 34015, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.27437713742256165, "best_so_far": 0.09763296693563461}
+{"call": 34016, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41906827688217163, "best_so_far": 0.09763296693563461}
+{"call": 34017, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2783524692058563, "best_so_far": 0.09763296693563461}
+{"call": 34018, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2743690311908722, "best_so_far": 0.09763296693563461}
+{"call": 34019, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2783542275428772, "best_so_far": 0.09763296693563461}
+{"call": 34020, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.27835285663604736, "best_so_far": 0.09763296693563461}
+{"call": 34021, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3404601216316223, "best_so_far": 0.09763296693563461}
+{"call": 34022, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3518194258213043, "best_so_far": 0.09763296693563461}
+{"call": 34023, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34159958362579346, "best_so_far": 0.09763296693563461}
+{"call": 34024, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4295715093612671, "best_so_far": 0.09763296693563461}
+{"call": 34025, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ncccc12", "score": -0.3814581334590912, "best_so_far": 0.09763296693563461}
+{"call": 34026, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ncccc12", "score": -0.387351930141449, "best_so_far": 0.09763296693563461}
+{"call": 34027, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ncccc12", "score": -0.3511737585067749, "best_so_far": 0.09763296693563461}
+{"call": 34028, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ncccc12", "score": -0.38145169615745544, "best_so_far": 0.09763296693563461}
+{"call": 34029, "smiles": "O=C(c1ccc(F)c2ncccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3952692449092865, "best_so_far": 0.09763296693563461}
+{"call": 34030, "smiles": "O=C(c1ccc(F)c2ncccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3952910006046295, "best_so_far": 0.09763296693563461}
+{"call": 34031, "smiles": "O=C(c1ccc(F)c2ncccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39723435044288635, "best_so_far": 0.09763296693563461}
+{"call": 34032, "smiles": "O=C(c1ccc(F)c2ncccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4755823016166687, "best_so_far": 0.09763296693563461}
+{"call": 34033, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4189254641532898, "best_so_far": 0.09763296693563461}
+{"call": 34034, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5102961659431458, "best_so_far": 0.09763296693563461}
+{"call": 34035, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3921814560890198, "best_so_far": 0.09763296693563461}
+{"call": 34036, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42062562704086304, "best_so_far": 0.09763296693563461}
+{"call": 34037, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4244171380996704, "best_so_far": 0.09763296693563461}
+{"call": 34038, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41314512491226196, "best_so_far": 0.09763296693563461}
+{"call": 34039, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210401475429535, "best_so_far": 0.09763296693563461}
+{"call": 34040, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41470760107040405, "best_so_far": 0.09763296693563461}
+{"call": 34041, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4190678894519806, "best_so_far": 0.09763296693563461}
+{"call": 34042, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42441853880882263, "best_so_far": 0.09763296693563461}
+{"call": 34043, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41829946637153625, "best_so_far": 0.09763296693563461}
+{"call": 34044, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3880453109741211, "best_so_far": 0.09763296693563461}
+{"call": 34045, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.5393842458724976, "best_so_far": 0.09763296693563461}
+{"call": 34046, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.4709588289260864, "best_so_far": 0.09763296693563461}
+{"call": 34047, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.46957001090049744, "best_so_far": 0.09763296693563461}
+{"call": 34048, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.46605515480041504, "best_so_far": 0.09763296693563461}
+{"call": 34049, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.5235514640808105, "best_so_far": 0.09763296693563461}
+{"call": 34050, "smiles": "COc1cccc(CNC(=O)c2ccc(I)s2)c1", "score": -1.367607831954956, "best_so_far": 0.09763296693563461}
+{"call": 34051, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.976702868938446, "best_so_far": 0.09763296693563461}
+{"call": 34052, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940525949001312, "best_so_far": 0.09763296693563461}
+{"call": 34053, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3956842422485352, "best_so_far": 0.09763296693563461}
+{"call": 34054, "smiles": "Cn1nc(C[NH+]2CCN(c3ccc(F)c(F)c3)CC2)c2ccccc21", "score": -0.41406017541885376, "best_so_far": 0.09763296693563461}
+{"call": 34055, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.1745731830596924, "best_so_far": 0.09763296693563461}
+{"call": 34056, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2798959016799927, "best_so_far": 0.09763296693563461}
+{"call": 34057, "smiles": "O=C(N1CCCCCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2941194772720337, "best_so_far": 0.09763296693563461}
+{"call": 34058, "smiles": "C[C@@H]1Cc2cc(C(=O)NCCc3ccccc3)ccc2O1", "score": -1.5520954132080078, "best_so_far": 0.09763296693563461}
+{"call": 34059, "smiles": "CC(C)(CC(=O)NCc1ccc(O)cc1)c1ccccc1", "score": -1.5638017654418945, "best_so_far": 0.09763296693563461}
+{"call": 34060, "smiles": "Cc1cnc(C[NH+]2CCC[C@H]2C(=O)N2CCC(C)CC2)s1", "score": -0.9004095792770386, "best_so_far": 0.09763296693563461}
+{"call": 34061, "smiles": "CC(C)(C)c1nc(CNc2cc(F)c(F)cc2Cl)cs1", "score": -0.4393136501312256, "best_so_far": 0.09763296693563461}
+{"call": 34062, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.121046543121338, "best_so_far": 0.09763296693563461}
+{"call": 34063, "smiles": "CC(C)(CCN1CCOCC1)NC(=O)c1cccc(Br)c1", "score": -1.444398045539856, "best_so_far": 0.09763296693563461}
+{"call": 34064, "smiles": "CN1CCN(c2ccc(NCc3ccc(Br)cc3)cc2)CC1", "score": -1.1847654581069946, "best_so_far": 0.09763296693563461}
+{"call": 34065, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0061954259872437, "best_so_far": 0.09763296693563461}
+{"call": 34066, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.0464742183685303, "best_so_far": 0.09763296693563461}
+{"call": 34067, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2513866424560547, "best_so_far": 0.09763296693563461}
+{"call": 34068, "smiles": "O=C(NC1CCC(c2ccccc2F)CC1)c1ccc(Br)cn1", "score": -0.7575790286064148, "best_so_far": 0.09763296693563461}
+{"call": 34069, "smiles": "Cc1ccc(C(=O)NC[C@@H](C)[NH+]2CCC(C)CC2)cc1C", "score": -1.0713534355163574, "best_so_far": 0.09763296693563461}
+{"call": 34070, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0171384811401367, "best_so_far": 0.09763296693563461}
+{"call": 34071, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ccc2c1", "score": -0.832941472530365, "best_so_far": 0.09763296693563461}
+{"call": 34072, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Cl)n1", "score": -0.9124313592910767, "best_so_far": 0.09763296693563461}
+{"call": 34073, "smiles": "O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCCC1", "score": -0.9339166879653931, "best_so_far": 0.09763296693563461}
+{"call": 34074, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.5024254322052002, "best_so_far": 0.09763296693563461}
+{"call": 34075, "smiles": "COc1ccc(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)cn1", "score": -1.0713365077972412, "best_so_far": 0.09763296693563461}
+{"call": 34076, "smiles": "Cc1cc(O)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.3314927816390991, "best_so_far": 0.09763296693563461}
+{"call": 34077, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCCN(c2ccccc2)C1", "score": -1.0343996286392212, "best_so_far": 0.09763296693563461}
+{"call": 34078, "smiles": "O=C(NCc1ccccc1)Nc1ccc(Br)cn1", "score": -1.542445421218872, "best_so_far": 0.09763296693563461}
+{"call": 34079, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1368721723556519, "best_so_far": 0.09763296693563461}
+{"call": 34080, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)c1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9281975030899048, "best_so_far": 0.09763296693563461}
+{"call": 34081, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45847296714782715, "best_so_far": 0.09763296693563461}
+{"call": 34082, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0334280729293823, "best_so_far": 0.09763296693563461}
+{"call": 34083, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0613665580749512, "best_so_far": 0.09763296693563461}
+{"call": 34084, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(N)cc4)CC3)ccc2n1", "score": -0.5373747944831848, "best_so_far": 0.09763296693563461}
+{"call": 34085, "smiles": "O=[N+]([O-])c1ccc(N2CCC(Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8358432650566101, "best_so_far": 0.09763296693563461}
+{"call": 34086, "smiles": "Fc1ccc(CN2CCC(Oc3ccc(F)cc3)CC2)cc1", "score": -1.2960591316223145, "best_so_far": 0.09763296693563461}
+{"call": 34087, "smiles": "Fc1ccc(-c2cc(Cl)nc(NCC3CCCCC3)n2)cc1", "score": -0.6788984537124634, "best_so_far": 0.09763296693563461}
+{"call": 34088, "smiles": "CCCCN=C(O)N1CCN(c2ccc(Cc3noc(C)n3)cc2)CC1", "score": -0.9407172203063965, "best_so_far": 0.09763296693563461}
+{"call": 34089, "smiles": "Cc1cc(NCc2csc(-c3ccccc3)n2)c(C)cc1O", "score": -0.9359272122383118, "best_so_far": 0.09763296693563461}
+{"call": 34090, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1", "score": -1.1695319414138794, "best_so_far": 0.09763296693563461}
+{"call": 34091, "smiles": "Cc1cc(Br)cc(NCc2csc(-c3ccccc3)n2)c1C", "score": -0.6841737031936646, "best_so_far": 0.09763296693563461}
+{"call": 34092, "smiles": "c1ccc(-c2csc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.2487602233886719, "best_so_far": 0.09763296693563461}
+{"call": 34093, "smiles": "O=C(Nc1ccc(Cl)cc1)C1CCC(c2ccccc2F)CC1", "score": -0.8883123397827148, "best_so_far": 0.09763296693563461}
+{"call": 34094, "smiles": "Cc1ccccc1NC(=O)C1CCC(c2cccc(Cl)c2)CC1", "score": -0.9491993188858032, "best_so_far": 0.09763296693563461}
+{"call": 34095, "smiles": "O=C1C[C@H](NC(=O)C2CCC(c3ccccc3)CC2)CCN1", "score": -1.2659837007522583, "best_so_far": 0.09763296693563461}
+{"call": 34096, "smiles": "O=C(N[C@@H]1CCC[C@@H](F)C1)C1CCC(c2ccccc2Cl)CC1", "score": -0.7828537225723267, "best_so_far": 0.09763296693563461}
+{"call": 34097, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2cc[nH]c2c1", "score": -0.8773726224899292, "best_so_far": 0.09763296693563461}
+{"call": 34098, "smiles": "Cc1nc(NC(=O)N2CC[C@](C)(c3ccccc3)C2)co1", "score": -1.438367486000061, "best_so_far": 0.09763296693563461}
+{"call": 34099, "smiles": "Cc1ccc(C(=O)NCc2cc3ccccc3o2)cc1Cl", "score": -1.0646848678588867, "best_so_far": 0.09763296693563461}
+{"call": 34100, "smiles": "O=C(N[C@H]1CCO[C@@H]1c1ccccc1)c1ccc2nc[nH]c2c1", "score": -1.124060869216919, "best_so_far": 0.09763296693563461}
+{"call": 34101, "smiles": "C[C@H]1CC[C@@H](NC(=O)c2cn[nH]c2C2CC[NH+](C)CC2)C1", "score": -1.0023239850997925, "best_so_far": 0.09763296693563461}
+{"call": 34102, "smiles": "C[C@@H]1CCCCN1C(=O)N[C@H]1CCN(C2CCCCC2)C1=O", "score": -0.9738882780075073, "best_so_far": 0.09763296693563461}
+{"call": 34103, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)N1CC[C@@H]([NH+]2CCCCC2)C1", "score": -1.1494519710540771, "best_so_far": 0.09763296693563461}
+{"call": 34104, "smiles": "C[C@H]1CN(C(=O)N[C@H]2CCCC[C@@H]2O)CC[NH+]1C1CCCCC1", "score": -1.0483765602111816, "best_so_far": 0.09763296693563461}
+{"call": 34105, "smiles": "C[C@H]1C[NH+](C)CCN1C(=O)c1ccc(Nc2ccccc2)cc1", "score": -1.1763304471969604, "best_so_far": 0.09763296693563461}
+{"call": 34106, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0802628993988037, "best_so_far": 0.09763296693563461}
+{"call": 34107, "smiles": "O=C(N[C@H]1CC(=O)N(c2ccccc2)C1)c1ccccc1F", "score": -1.1677485704421997, "best_so_far": 0.09763296693563461}
+{"call": 34108, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(Br)c1", "score": -1.035334825515747, "best_so_far": 0.09763296693563461}
+{"call": 34109, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)no1", "score": -1.2609573602676392, "best_so_far": 0.09763296693563461}
+{"call": 34110, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0560863018035889, "best_so_far": 0.09763296693563461}
+{"call": 34111, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3N)CC2)cc1", "score": -1.1724005937576294, "best_so_far": 0.09763296693563461}
+{"call": 34112, "smiles": "Cc1ccc(CNC(=O)N2CCn3nc(C)nc3C2)cc1", "score": -0.8723896145820618, "best_so_far": 0.09763296693563461}
+{"call": 34113, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4734877943992615, "best_so_far": 0.09763296693563461}
+{"call": 34114, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846089720726013, "best_so_far": 0.09763296693563461}
+{"call": 34115, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "score": -0.5905790328979492, "best_so_far": 0.09763296693563461}
+{"call": 34116, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547415018081665, "best_so_far": 0.09763296693563461}
+{"call": 34117, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4291912615299225, "best_so_far": 0.09763296693563461}
+{"call": 34118, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46531012654304504, "best_so_far": 0.09763296693563461}
+{"call": 34119, "smiles": "Cc1ccc(C(=O)N2CCN(c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.5460212826728821, "best_so_far": 0.09763296693563461}
+{"call": 34120, "smiles": "[NH3+]c1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.649786651134491, "best_so_far": 0.09763296693563461}
+{"call": 34121, "smiles": "O=C1C[C@H](NCC2CCCCC2)CN1c1ccc(F)cc1", "score": -1.2367472648620605, "best_so_far": 0.09763296693563461}
+{"call": 34122, "smiles": "C[C@@H]1C[C@@H]([NH2+]CC2CCCCC2)CCN1c1ccc(F)cc1", "score": -1.1220444440841675, "best_so_far": 0.09763296693563461}
+{"call": 34123, "smiles": "Oc1nc(NCC2CCCCC2)cc(-c2ccc(F)cc2)n1", "score": -0.9048081040382385, "best_so_far": 0.09763296693563461}
+{"call": 34124, "smiles": "C[C@@H]1C[NH+](Cc2ccc(F)cc2)CCN1C(=O)C1CCCCC1", "score": -1.001720666885376, "best_so_far": 0.09763296693563461}
+{"call": 34125, "smiles": "Clc1cc(Cl)c(NCc2csc(-c3ccccc3)n2)c(Cl)c1", "score": -0.4116751551628113, "best_so_far": 0.09763296693563461}
+{"call": 34126, "smiles": "c1ccc(-c2nc(CNc3ccc4c(c3)OCO4)cs2)cc1", "score": -1.1856813430786133, "best_so_far": 0.09763296693563461}
+{"call": 34127, "smiles": "CC(C)(C)c1nc(CN2CCN(c3ccccc3)CC2)cs1", "score": -1.0671501159667969, "best_so_far": 0.09763296693563461}
+{"call": 34128, "smiles": "Cc1cc(F)c(NCc2csc(-c3ccccc3)n2)cc1F", "score": -0.8065475821495056, "best_so_far": 0.09763296693563461}
+{"call": 34129, "smiles": "C[NH+]1CCC[C@H](NC(=O)C2CCC(c3ccccc3F)CC2)C1", "score": -1.0594362020492554, "best_so_far": 0.09763296693563461}
+{"call": 34130, "smiles": "CC1CC[NH+](C2CCC(NC(=O)c3ccccc3N)CC2)CC1", "score": -0.9931880235671997, "best_so_far": 0.09763296693563461}
+{"call": 34131, "smiles": "O=C(Nc1ccc(Cl)cc1)C1CCC(c2ccccc2F)CC1", "score": -0.8819606304168701, "best_so_far": 0.09763296693563461}
+{"call": 34132, "smiles": "O=C(Nc1ccc(O)cc1)C1CCC(c2ccccc2F)CC1", "score": -1.0307780504226685, "best_so_far": 0.09763296693563461}
+{"call": 34133, "smiles": "O=C([C@H]1CCc2ccccc21)N1CCC(Cc2ccc(F)c(F)c2)CC1", "score": -0.4837026596069336, "best_so_far": 0.09763296693563461}
+{"call": 34134, "smiles": "O=S(=O)(c1cccs1)N1CCC(Cc2ccc(F)c(F)c2)CC1", "score": -0.9565152525901794, "best_so_far": 0.09763296693563461}
+{"call": 34135, "smiles": "CO[C@H](C)C(=O)N1CCC(Cc2ccc(F)c(F)c2)CC1", "score": -1.0296061038970947, "best_so_far": 0.09763296693563461}
+{"call": 34136, "smiles": "Cc1ccc(F)c(F)c1", "score": -1.9030051231384277, "best_so_far": 0.09763296693563461}
+{"call": 34137, "smiles": "Nc1ccc2c(c1)CN(C(=O)NCc1ccc(F)cc1)C2", "score": -1.0605685710906982, "best_so_far": 0.09763296693563461}
+{"call": 34138, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)CCCN3)cc1", "score": -1.2068392038345337, "best_so_far": 0.09763296693563461}
+{"call": 34139, "smiles": "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cc1", "score": -1.1602317094802856, "best_so_far": 0.09763296693563461}
+{"call": 34140, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2o1", "score": -1.1093107461929321, "best_so_far": 0.09763296693563461}
+{"call": 34141, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.2396172285079956, "best_so_far": 0.09763296693563461}
+{"call": 34142, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1cc2ccccc2o1", "score": -0.9493327140808105, "best_so_far": 0.09763296693563461}
+{"call": 34143, "smiles": "O=C(Nc1cc(-c2ccccc2)on1)N1CCc2sccc2C1", "score": -1.0305604934692383, "best_so_far": 0.09763296693563461}
+{"call": 34144, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@@H]2C1)c1cc(-c2ccccc2)on1", "score": -1.1240613460540771, "best_so_far": 0.09763296693563461}
+{"call": 34145, "smiles": "Cc1cc([O-])c(NCc2csc(-c3ccccc3)n2)cc1F", "score": -0.8090081810951233, "best_so_far": 0.09763296693563461}
+{"call": 34146, "smiles": "Cc1cc(NCc2csc(-c3ccccc3)n2)c(C)cc1Cl", "score": -0.7446005940437317, "best_so_far": 0.09763296693563461}
+{"call": 34147, "smiles": "Clc1cc(Cl)c(NCc2csc(-c3ccccc3)n2)cc1Cl", "score": -0.4384557008743286, "best_so_far": 0.09763296693563461}
+{"call": 34148, "smiles": "Cc1cc(C)c(NCc2csc(-c3ccccc3)n2)c(C)c1", "score": -0.8591902852058411, "best_so_far": 0.09763296693563461}
+{"call": 34149, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2649918794631958, "best_so_far": 0.09763296693563461}
+{"call": 34150, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.38434457778930664, "best_so_far": 0.09763296693563461}
+{"call": 34151, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6490693688392639, "best_so_far": 0.09763296693563461}
+{"call": 34152, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.3203607201576233, "best_so_far": 0.09763296693563461}
+{"call": 34153, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.6857924461364746, "best_so_far": 0.09763296693563461}
+{"call": 34154, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5288829803466797, "best_so_far": 0.09763296693563461}
+{"call": 34155, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5333549976348877, "best_so_far": 0.09763296693563461}
+{"call": 34156, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39270123839378357, "best_so_far": 0.09763296693563461}
+{"call": 34157, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1", "score": -0.5980624556541443, "best_so_far": 0.09763296693563461}
+{"call": 34158, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCC4=O)CC2)cc1", "score": -0.7248979806900024, "best_so_far": 0.09763296693563461}
+{"call": 34159, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.6886201500892639, "best_so_far": 0.09763296693563461}
+{"call": 34160, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3501902222633362, "best_so_far": 0.09763296693563461}
+{"call": 34161, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4085046947002411, "best_so_far": 0.09763296693563461}
+{"call": 34162, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5749145746231079, "best_so_far": 0.09763296693563461}
+{"call": 34163, "smiles": "Nc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.513031542301178, "best_so_far": 0.09763296693563461}
+{"call": 34164, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6529490351676941, "best_so_far": 0.09763296693563461}
+{"call": 34165, "smiles": "O=C([C@@H]1CCc2ccccc21)N1CCC(Cc2ccc(F)c(F)c2)CC1", "score": -0.509284257888794, "best_so_far": 0.09763296693563461}
+{"call": 34166, "smiles": "O=C([C@@H]1CCc2ccccc21)N1CCC(Cc2ccc(F)c(F)c2)CC1", "score": -0.6226464509963989, "best_so_far": 0.09763296693563461}
+{"call": 34167, "smiles": "O=C([C@@H]1CCc2ccccc21)N1CCC(Cc2ccc(F)c(F)c2)CC1", "score": -0.534869909286499, "best_so_far": 0.09763296693563461}
+{"call": 34168, "smiles": "O=C(N1CCC(Cc2ccc(F)c(F)c2)CC1)N1CCc2ccccc21", "score": -0.56787109375, "best_so_far": 0.09763296693563461}
+{"call": 34169, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(O)cc3)CC2)nc2ccccc12", "score": -0.5806326866149902, "best_so_far": 0.09763296693563461}
+{"call": 34170, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.4083760976791382, "best_so_far": 0.09763296693563461}
+{"call": 34171, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(c2cc(O)c3ccccc3n2)CC1", "score": -0.46940407156944275, "best_so_far": 0.09763296693563461}
+{"call": 34172, "smiles": "Cc1ccc2nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5477889776229858, "best_so_far": 0.09763296693563461}
+{"call": 34173, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45845890045166016, "best_so_far": 0.09763296693563461}
+{"call": 34174, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46627479791641235, "best_so_far": 0.09763296693563461}
+{"call": 34175, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846253633499146, "best_so_far": 0.09763296693563461}
+{"call": 34176, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5845466256141663, "best_so_far": 0.09763296693563461}
+{"call": 34177, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.24812287092208862, "best_so_far": 0.09763296693563461}
+{"call": 34178, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2649693787097931, "best_so_far": 0.09763296693563461}
+{"call": 34179, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.25281989574432373, "best_so_far": 0.09763296693563461}
+{"call": 34180, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.24829669296741486, "best_so_far": 0.09763296693563461}
+{"call": 34181, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.3198857307434082, "best_so_far": 0.09763296693563461}
+{"call": 34182, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.3061657249927521, "best_so_far": 0.09763296693563461}
+{"call": 34183, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.31985118985176086, "best_so_far": 0.09763296693563461}
+{"call": 34184, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.30597519874572754, "best_so_far": 0.09763296693563461}
+{"call": 34185, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3493436872959137, "best_so_far": 0.09763296693563461}
+{"call": 34186, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.33953920006752014, "best_so_far": 0.09763296693563461}
+{"call": 34187, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.35349974036216736, "best_so_far": 0.09763296693563461}
+{"call": 34188, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3581760823726654, "best_so_far": 0.09763296693563461}
+{"call": 34189, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.37139028310775757, "best_so_far": 0.09763296693563461}
+{"call": 34190, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.38803818821907043, "best_so_far": 0.09763296693563461}
+{"call": 34191, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.38858988881111145, "best_so_far": 0.09763296693563461}
+{"call": 34192, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.3881838917732239, "best_so_far": 0.09763296693563461}
+{"call": 34193, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39405152201652527, "best_so_far": 0.09763296693563461}
+{"call": 34194, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37694692611694336, "best_so_far": 0.09763296693563461}
+{"call": 34195, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4906299114227295, "best_so_far": 0.09763296693563461}
+{"call": 34196, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3937436044216156, "best_so_far": 0.09763296693563461}
+{"call": 34197, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.4128829836845398, "best_so_far": 0.09763296693563461}
+{"call": 34198, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.4004477858543396, "best_so_far": 0.09763296693563461}
+{"call": 34199, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.38104552030563354, "best_so_far": 0.09763296693563461}
+{"call": 34200, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.40045198798179626, "best_so_far": 0.09763296693563461}
+{"call": 34201, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4165283143520355, "best_so_far": 0.09763296693563461}
+{"call": 34202, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40858352184295654, "best_so_far": 0.09763296693563461}
+{"call": 34203, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.41652214527130127, "best_so_far": 0.09763296693563461}
+{"call": 34204, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40865057706832886, "best_so_far": 0.09763296693563461}
+{"call": 34205, "smiles": "Clc1cc(Cl)c(NCc2csc(-c3ccccc3)n2)cc1Cl", "score": -0.4383959472179413, "best_so_far": 0.09763296693563461}
+{"call": 34206, "smiles": "Clc1cc(Cl)c(NCc2csc(-c3ccccc3)n2)cc1Cl", "score": -0.43855226039886475, "best_so_far": 0.09763296693563461}
+{"call": 34207, "smiles": "Clc1cc(Cl)c(NCc2csc(-c3ccccc3)n2)cc1Cl", "score": -0.5213776230812073, "best_so_far": 0.09763296693563461}
+{"call": 34208, "smiles": "Clc1cc(Cl)c(NCc2csc(-c3ccccc3)n2)cc1Cl", "score": -0.43856802582740784, "best_so_far": 0.09763296693563461}
+{"call": 34209, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.466335654258728, "best_so_far": 0.09763296693563461}
+{"call": 34210, "smiles": "COc1ccc(N2CCN(C(=O)[C@@H]3CCC[C@@H](C)C3)CC2)cc1", "score": -1.1908360719680786, "best_so_far": 0.09763296693563461}
+{"call": 34211, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1cc(Cl)ccc1C(C)C", "score": -0.595504879951477, "best_so_far": 0.09763296693563461}
+{"call": 34212, "smiles": "CC(C)CC(=O)N1CCN(C)CC1", "score": -1.7488000392913818, "best_so_far": 0.09763296693563461}
+{"call": 34213, "smiles": "Cc1cc(COc2ccc(Cl)cc2)ccc1-c1ccccc1", "score": -1.236379623413086, "best_so_far": 0.09763296693563461}
+{"call": 34214, "smiles": "CN(Cc1nc(-c2ccc(Cl)cc2)no1)c1ccc(F)cc1", "score": -0.8980507254600525, "best_so_far": 0.09763296693563461}
+{"call": 34215, "smiles": "Fc1ccc(CC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1855014562606812, "best_so_far": 0.09763296693563461}
+{"call": 34216, "smiles": "Cn1ncc2c1CN(C(=O)NCc1cccc(Br)c1)CC2", "score": -0.8004626631736755, "best_so_far": 0.09763296693563461}
+{"call": 34217, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8928415179252625, "best_so_far": 0.09763296693563461}
+{"call": 34218, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.028581142425537, "best_so_far": 0.09763296693563461}
+{"call": 34219, "smiles": "Cc1ccc(NCc2ccc(N3CCOCC3)cc2)nc1C", "score": -1.150590419769287, "best_so_far": 0.09763296693563461}
+{"call": 34220, "smiles": "Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc1Br", "score": -0.7685025930404663, "best_so_far": 0.09763296693563461}
+{"call": 34221, "smiles": "Nc1cc(O)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.293554425239563, "best_so_far": 0.09763296693563461}
+{"call": 34222, "smiles": "Cc1ccc(C(=O)N[C@@H](C)Cc2ccc(Br)cc2)c(F)c1", "score": -1.0625512599945068, "best_so_far": 0.09763296693563461}
+{"call": 34223, "smiles": "Cc1ccc(O)cc1NC(=O)N1CCC(C(C)(C)O)CC1", "score": -1.238628625869751, "best_so_far": 0.09763296693563461}
+{"call": 34224, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.281226634979248, "best_so_far": 0.09763296693563461}
+{"call": 34225, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700043439865112, "best_so_far": 0.09763296693563461}
+{"call": 34226, "smiles": "O=C(Nc1nc2c(s1)CC[C@H](c1ccccc1)C2)C1CCCC1", "score": -0.7756585478782654, "best_so_far": 0.09763296693563461}
+{"call": 34227, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(I)cc2)cc1", "score": -1.3288737535476685, "best_so_far": 0.09763296693563461}
+{"call": 34228, "smiles": "CC1(C)C[C@H](C[NH+]2CCC(Oc3ccccc3)CC2)CCO1", "score": -1.5779975652694702, "best_so_far": 0.09763296693563461}
+{"call": 34229, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9545904994010925, "best_so_far": 0.09763296693563461}
+{"call": 34230, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)c3ccc(C)o3)C2)cc1", "score": -1.3178234100341797, "best_so_far": 0.09763296693563461}
+{"call": 34231, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9625848531723022, "best_so_far": 0.09763296693563461}
+{"call": 34232, "smiles": "CC(C)c1ccc(NC(=O)C(=O)N2CC[C@H](O)C2)cc1", "score": -1.5097662210464478, "best_so_far": 0.09763296693563461}
+{"call": 34233, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -1.018671989440918, "best_so_far": 0.09763296693563461}
+{"call": 34234, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8854173421859741, "best_so_far": 0.09763296693563461}
+{"call": 34235, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(N2CCCC2=O)CC1", "score": -1.0643069744110107, "best_so_far": 0.09763296693563461}
+{"call": 34236, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)C[C@@H](Cc2cccc(Br)c2)O1", "score": -1.4216159582138062, "best_so_far": 0.09763296693563461}
+{"call": 34237, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.271007776260376, "best_so_far": 0.09763296693563461}
+{"call": 34238, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "score": -0.875478982925415, "best_so_far": 0.09763296693563461}
+{"call": 34239, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.1148487329483032, "best_so_far": 0.09763296693563461}
+{"call": 34240, "smiles": "O=C(Nc1ccccc1O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.073378324508667, "best_so_far": 0.09763296693563461}
+{"call": 34241, "smiles": "CCCCC1CCN(C(=O)NCC2CCOCC2)CC1", "score": -1.648560643196106, "best_so_far": 0.09763296693563461}
+{"call": 34242, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(C(F)(F)F)nc1", "score": -0.6046958565711975, "best_so_far": 0.09763296693563461}
+{"call": 34243, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1c[nH]c2ccccc12", "score": -1.0473942756652832, "best_so_far": 0.09763296693563461}
+{"call": 34244, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)CCCC3)cn1", "score": -1.09223473072052, "best_so_far": 0.09763296693563461}
+{"call": 34245, "smiles": "CC1CN(C(=O)CN=C(O)COCc2ccccc2)CCO1", "score": -1.5591740608215332, "best_so_far": 0.09763296693563461}
+{"call": 34246, "smiles": "CC1(O)CC[NH+](Cc2ccc(OCC(F)(F)F)cc2)C1", "score": -1.5300910472869873, "best_so_far": 0.09763296693563461}
+{"call": 34247, "smiles": "O=C(COc1ccc2c(c1)CCO2)Nc1ccc(Br)cc1", "score": -1.3224296569824219, "best_so_far": 0.09763296693563461}
+{"call": 34248, "smiles": "CC(=O)Nc1ccc(OCC(O)=NCC(C)(C)C)cc1", "score": -1.5871468782424927, "best_so_far": 0.09763296693563461}
+{"call": 34249, "smiles": "O=C(CS(=O)(=O)CCc1ccccc1)NCC1CCCC1", "score": -1.6237831115722656, "best_so_far": 0.09763296693563461}
+{"call": 34250, "smiles": "O=C(Nc1ccc(C2CCCC2)cc1)c1cc2ccccc2s1", "score": -1.1125953197479248, "best_so_far": 0.09763296693563461}
+{"call": 34251, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2C2CCCC2)ccc1F", "score": -1.0849075317382812, "best_so_far": 0.09763296693563461}
+{"call": 34252, "smiles": "O=C(NCC1CCCC1)N[C@@H]1CC12CCOCC2", "score": -1.6793540716171265, "best_so_far": 0.09763296693563461}
+{"call": 34253, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(-c2ccccc2)nc1", "score": -0.9473073482513428, "best_so_far": 0.09763296693563461}
+{"call": 34254, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCOC[C@H]1c1ccc(F)cc1", "score": -1.0848053693771362, "best_so_far": 0.09763296693563461}
+{"call": 34255, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCN(c3ccccc3)[C@H](C)C2)cc1", "score": -1.1249920129776, "best_so_far": 0.09763296693563461}
+{"call": 34256, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172219634056091, "best_so_far": 0.09763296693563461}
+{"call": 34257, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.1657910346984863, "best_so_far": 0.09763296693563461}
+{"call": 34258, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -0.8988592624664307, "best_so_far": 0.09763296693563461}
+{"call": 34259, "smiles": "C[C@H]1CCCCN1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8940752148628235, "best_so_far": 0.09763296693563461}
+{"call": 34260, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0675336122512817, "best_so_far": 0.09763296693563461}
+{"call": 34261, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CCN1c1cccc(F)c1", "score": -0.7186886668205261, "best_so_far": 0.09763296693563461}
+{"call": 34262, "smiles": "Cc1ccc(C(=O)N2CCN(CC[NH+]3CCOCC3)CC2)cc1", "score": -1.4476888179779053, "best_so_far": 0.09763296693563461}
+{"call": 34263, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4846694469451904, "best_so_far": 0.09763296693563461}
+{"call": 34264, "smiles": "O=C(C1CCCC1)N1CCC[C@@H]1c1ccccc1", "score": -1.5966938734054565, "best_so_far": 0.09763296693563461}
+{"call": 34265, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "score": -1.0697828531265259, "best_so_far": 0.09763296693563461}
+{"call": 34266, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.055039405822754, "best_so_far": 0.09763296693563461}
+{"call": 34267, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "score": -0.7809619903564453, "best_so_far": 0.09763296693563461}
+{"call": 34268, "smiles": "O=C(O)CN1CCC(NC(=O)c2cccc(F)c2)CC1", "score": -1.403330683708191, "best_so_far": 0.09763296693563461}
+{"call": 34269, "smiles": "Clc1ccc([C@@H]2COCC[C@@H]2[NH2+]Cc2ccc(Br)cc2)cc1", "score": -1.0712217092514038, "best_so_far": 0.09763296693563461}
+{"call": 34270, "smiles": "Clc1ccc(C[NH2+][C@@H]2CCCC[C@@H]2c2ccc(Br)cc2)cc1", "score": -1.0437054634094238, "best_so_far": 0.09763296693563461}
+{"call": 34271, "smiles": "O=C(COc1ccc(-c2ccc(F)cc2)cc1)N1CCOCC1", "score": -1.422938346862793, "best_so_far": 0.09763296693563461}
+{"call": 34272, "smiles": "CC(C)(C)C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.1873639822006226, "best_so_far": 0.09763296693563461}
+{"call": 34273, "smiles": "O=C(Nc1ccc(C(F)(F)F)nc1)c1ccc(Cl)cc1Cl", "score": -0.6286035776138306, "best_so_far": 0.09763296693563461}
+{"call": 34274, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -0.9585056900978088, "best_so_far": 0.09763296693563461}
+{"call": 34275, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(C(F)(F)F)nc1", "score": -0.7775521874427795, "best_so_far": 0.09763296693563461}
+{"call": 34276, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)nc2)c(F)c1", "score": -0.825513482093811, "best_so_far": 0.09763296693563461}
+{"call": 34277, "smiles": "C[C@@H]1CN(C(=O)C2CCN(c3cccc(F)c3)CC2)CCC1(C)C", "score": -0.7840986847877502, "best_so_far": 0.09763296693563461}
+{"call": 34278, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3cccc(F)c3)C(C)(C)C2)cn1", "score": -0.6648218631744385, "best_so_far": 0.09763296693563461}
+{"call": 34279, "smiles": "O=C(c1cccnc1)N1CCCC(C(O)=NCc2cccc(F)c2)C1", "score": -1.003614902496338, "best_so_far": 0.09763296693563461}
+{"call": 34280, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@H]2CCCC[C@H]21", "score": -0.46962058544158936, "best_so_far": 0.09763296693563461}
+{"call": 34281, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.939416766166687, "best_so_far": 0.09763296693563461}
+{"call": 34282, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0171008110046387, "best_so_far": 0.09763296693563461}
+{"call": 34283, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1754037141799927, "best_so_far": 0.09763296693563461}
+{"call": 34284, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9418401122093201, "best_so_far": 0.09763296693563461}
+{"call": 34285, "smiles": "C[NH+]1CC[C@@H](C(=O)Nc2ncnn2-c2ccc(Br)cc2)C1", "score": -0.8866491317749023, "best_so_far": 0.09763296693563461}
+{"call": 34286, "smiles": "C[NH+]1CC[C@@H](NC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)C1", "score": -0.942305862903595, "best_so_far": 0.09763296693563461}
+{"call": 34287, "smiles": "Cc1nocc1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.9981274008750916, "best_so_far": 0.09763296693563461}
+{"call": 34288, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)C1", "score": -1.309522032737732, "best_so_far": 0.09763296693563461}
+{"call": 34289, "smiles": "NC(=O)c1ccc(-c2ccc(Br)cc2)cc1", "score": -1.4598796367645264, "best_so_far": 0.09763296693563461}
+{"call": 34290, "smiles": "Nc1ccc(F)cc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0550639629364014, "best_so_far": 0.09763296693563461}
+{"call": 34291, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1377061605453491, "best_so_far": 0.09763296693563461}
+{"call": 34292, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0933334827423096, "best_so_far": 0.09763296693563461}
+{"call": 34293, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cn1", "score": -1.0816048383712769, "best_so_far": 0.09763296693563461}
+{"call": 34294, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1431958675384521, "best_so_far": 0.09763296693563461}
+{"call": 34295, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.7854415774345398, "best_so_far": 0.09763296693563461}
+{"call": 34296, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ncccc3C)CC2)cc1", "score": -1.0877516269683838, "best_so_far": 0.09763296693563461}
+{"call": 34297, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9680582880973816, "best_so_far": 0.09763296693563461}
+{"call": 34298, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Br)c1", "score": -0.9542269706726074, "best_so_far": 0.09763296693563461}
+{"call": 34299, "smiles": "O=C(Nc1ccc2n[nH]nc2c1)c1csc(-c2ccccc2)n1", "score": -0.7833980917930603, "best_so_far": 0.09763296693563461}
+{"call": 34300, "smiles": "O=C(NCC(O)=NCCc1ccccc1)c1cccc(F)c1", "score": -1.5075267553329468, "best_so_far": 0.09763296693563461}
+{"call": 34301, "smiles": "C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(Br)cc1F", "score": -0.8779617547988892, "best_so_far": 0.09763296693563461}
+{"call": 34302, "smiles": "CCC(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.3597551584243774, "best_so_far": 0.09763296693563461}
+{"call": 34303, "smiles": "C[C@@H](Cc1ccc(Br)cc1)C(=O)NCc1ccc(F)cc1", "score": -1.212937593460083, "best_so_far": 0.09763296693563461}
+{"call": 34304, "smiles": "Fc1ccc([C@H]2COCC[C@H]2[NH2+]Cc2ccc(Br)cc2)cc1", "score": -1.1365541219711304, "best_so_far": 0.09763296693563461}
+{"call": 34305, "smiles": "Cc1cccc(N2CCC(C(=O)N3CC[NH+](C)[C@@H]4CCCC[C@@H]43)CC2)c1", "score": -0.5496165156364441, "best_so_far": 0.09763296693563461}
+{"call": 34306, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@@H]2CCCC[C@@H]21", "score": -0.4350701868534088, "best_so_far": 0.09763296693563461}
+{"call": 34307, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@H]2CCCC[C@H]21", "score": -0.4532402753829956, "best_so_far": 0.09763296693563461}
+{"call": 34308, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@@H]2CCCC[C@@H]21", "score": -0.4641706645488739, "best_so_far": 0.09763296693563461}
+{"call": 34309, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -0.8595390319824219, "best_so_far": 0.09763296693563461}
+{"call": 34310, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1Cl", "score": -0.7345022559165955, "best_so_far": 0.09763296693563461}
+{"call": 34311, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(C(F)(F)F)cn1", "score": -0.7273368239402771, "best_so_far": 0.09763296693563461}
+{"call": 34312, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1Cl", "score": -0.7344483137130737, "best_so_far": 0.09763296693563461}
+{"call": 34313, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)cn2)CC[C@H]1c1cccc(F)c1", "score": -0.5499639511108398, "best_so_far": 0.09763296693563461}
+{"call": 34314, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)cc2)CCN1c1cccc(F)c1", "score": -0.7024707198143005, "best_so_far": 0.09763296693563461}
+{"call": 34315, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CCN1c1cccc(Cl)c1", "score": -0.6921543478965759, "best_so_far": 0.09763296693563461}
+{"call": 34316, "smiles": "CC1(C)CN(C(=O)c2ccc(N)nc2)CC[C@H]1c1cccc(F)c1", "score": -0.6595008969306946, "best_so_far": 0.09763296693563461}
+{"call": 34317, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)nc2)c(N)c1", "score": -0.8463863134384155, "best_so_far": 0.09763296693563461}
+{"call": 34318, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(C(F)(F)F)nc1", "score": -0.8461373448371887, "best_so_far": 0.09763296693563461}
+{"call": 34319, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(O)cc1Br", "score": -0.8839550018310547, "best_so_far": 0.09763296693563461}
+{"call": 34320, "smiles": "O=C(Nc1ccc(C(F)(F)F)nc1)c1ccc(F)cc1Cl", "score": -0.7878744006156921, "best_so_far": 0.09763296693563461}
+{"call": 34321, "smiles": "N#Cc1ccc(NC(=O)c2csc(-c3ccccc3)n2)cc1", "score": -1.1623146533966064, "best_so_far": 0.09763296693563461}
+{"call": 34322, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)c1csc(-c2ccccc2)n1", "score": -0.9291648268699646, "best_so_far": 0.09763296693563461}
+{"call": 34323, "smiles": "O=C(Nc1ccc2cn[nH]c2c1)c1csc(-c2ccccc2)n1", "score": -0.9323264956474304, "best_so_far": 0.09763296693563461}
+{"call": 34324, "smiles": "O=C(Nc1ccc2nonc2c1)c1csc(-c2ccccc2)n1", "score": -1.0127553939819336, "best_so_far": 0.09763296693563461}
+{"call": 34325, "smiles": "C[C@@H]1CN(C(=O)C2CCN(c3cccc(F)c3)CC2)CCC1(F)F", "score": -0.5729127526283264, "best_so_far": 0.09763296693563461}
+{"call": 34326, "smiles": "Cc1cccc(N2CCC(C(=O)N3CCC(F)(F)[C@@H](C)C3)CC2)c1", "score": -0.6499989628791809, "best_so_far": 0.09763296693563461}
+{"call": 34327, "smiles": "CN=C(O)C1CCCN(C(=O)C2CCN(c3cccc(Cl)c3)CC2)C1", "score": -0.6962614059448242, "best_so_far": 0.09763296693563461}
+{"call": 34328, "smiles": "C[C@@H]1CN(C(=O)C2CCN(c3cccc(F)c3)CC2)CCC1(F)F", "score": -0.5765946507453918, "best_so_far": 0.09763296693563461}
+{"call": 34329, "smiles": "Cn1cc(NC(=O)[C@@H]2CC[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.071484088897705, "best_so_far": 0.09763296693563461}
+{"call": 34330, "smiles": "Cn1ccc(NC(=O)[C@H]2CC[C@H](c3ccc(F)cc3)C2)n1", "score": -1.0663349628448486, "best_so_far": 0.09763296693563461}
+{"call": 34331, "smiles": "Cc1csc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -0.917491614818573, "best_so_far": 0.09763296693563461}
+{"call": 34332, "smiles": "Cn1cc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.2031707763671875, "best_so_far": 0.09763296693563461}
+{"call": 34333, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(F)ccc1Br", "score": -0.767794132232666, "best_so_far": 0.09763296693563461}
+{"call": 34334, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1Cl", "score": -0.7996047735214233, "best_so_far": 0.09763296693563461}
+{"call": 34335, "smiles": "Nc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -0.8164818286895752, "best_so_far": 0.09763296693563461}
+{"call": 34336, "smiles": "Nc1ccc(C(=O)Nc2ccc(C(F)(F)F)nc2)c(F)c1", "score": -0.752819299697876, "best_so_far": 0.09763296693563461}
+{"call": 34337, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@@H]2CCCC[C@@H]21", "score": -0.45140647888183594, "best_so_far": 0.09763296693563461}
+{"call": 34338, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@@H]2CCCC[C@@H]21", "score": -0.4504070281982422, "best_so_far": 0.09763296693563461}
+{"call": 34339, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@@H]2CCCC[C@@H]21", "score": -0.4524957537651062, "best_so_far": 0.09763296693563461}
+{"call": 34340, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@@H]2CCCC[C@@H]21", "score": -0.482820600271225, "best_so_far": 0.09763296693563461}
+{"call": 34341, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@H]2CCCC[C@H]21", "score": -0.4683869779109955, "best_so_far": 0.09763296693563461}
+{"call": 34342, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@H]2CCCC[C@H]21", "score": -0.4524657130241394, "best_so_far": 0.09763296693563461}
+{"call": 34343, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@H]2CCCC[C@H]21", "score": -0.4560956358909607, "best_so_far": 0.09763296693563461}
+{"call": 34344, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@H]2CCCC[C@H]21", "score": -0.4658704400062561, "best_so_far": 0.09763296693563461}
+{"call": 34345, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@@H]2CCCC[C@@H]21", "score": -0.4659932255744934, "best_so_far": 0.09763296693563461}
+{"call": 34346, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@@H]2CCCC[C@@H]21", "score": -0.45946452021598816, "best_so_far": 0.09763296693563461}
+{"call": 34347, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@@H]2CCCC[C@@H]21", "score": -0.45877742767333984, "best_so_far": 0.09763296693563461}
+{"call": 34348, "smiles": "C[NH+]1CCN(C(=O)C2CCN(c3cccc(F)c3)CC2)[C@@H]2CCCC[C@@H]21", "score": -0.471066951751709, "best_so_far": 0.09763296693563461}
+{"call": 34349, "smiles": "Cc1cccc(N2CCC(C(=O)N3CC[NH+](C)[C@@H]4CCCC[C@@H]43)CC2)c1", "score": -0.5299320816993713, "best_so_far": 0.09763296693563461}
+{"call": 34350, "smiles": "Cc1cccc(N2CCC(C(=O)N3CC[NH+](C)[C@@H]4CCCC[C@@H]43)CC2)c1", "score": -0.5407986044883728, "best_so_far": 0.09763296693563461}
+{"call": 34351, "smiles": "Cc1cccc(N2CCC(C(=O)N3CC[NH+](C)[C@@H]4CCCC[C@@H]43)CC2)c1", "score": -0.5483964681625366, "best_so_far": 0.09763296693563461}
+{"call": 34352, "smiles": "Cc1cccc(N2CCC(C(=O)N3CC[NH+](C)[C@@H]4CCCC[C@@H]43)CC2)c1", "score": -0.5694876313209534, "best_so_far": 0.09763296693563461}
+{"call": 34353, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)cn2)CC[C@H]1c1cccc(F)c1", "score": -0.5650205612182617, "best_so_far": 0.09763296693563461}
+{"call": 34354, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)cn2)CC[C@H]1c1cccc(F)c1", "score": -0.5662766695022583, "best_so_far": 0.09763296693563461}
+{"call": 34355, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)cn2)CC[C@H]1c1cccc(F)c1", "score": -0.5369510650634766, "best_so_far": 0.09763296693563461}
+{"call": 34356, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)cn2)CC[C@H]1c1cccc(F)c1", "score": -0.5646827220916748, "best_so_far": 0.09763296693563461}
+{"call": 34357, "smiles": "C[C@@H]1CN(C(=O)C2CCN(c3cccc(F)c3)CC2)CCC1(F)F", "score": -0.5740912556648254, "best_so_far": 0.09763296693563461}
+{"call": 34358, "smiles": "C[C@@H]1CN(C(=O)C2CCN(c3cccc(F)c3)CC2)CCC1(F)F", "score": -0.571801483631134, "best_so_far": 0.09763296693563461}
+{"call": 34359, "smiles": "C[C@@H]1CN(C(=O)C2CCN(c3cccc(F)c3)CC2)CCC1(F)F", "score": -0.6698753237724304, "best_so_far": 0.09763296693563461}
+{"call": 34360, "smiles": "C[C@@H]1CN(C(=O)C2CCN(c3cccc(F)c3)CC2)CCC1(F)F", "score": -0.5660221576690674, "best_so_far": 0.09763296693563461}
+{"call": 34361, "smiles": "C[C@@H]1CN(C(=O)C2CCN(c3cccc(F)c3)CC2)CCC1(F)F", "score": -0.5711503624916077, "best_so_far": 0.09763296693563461}
+{"call": 34362, "smiles": "C[C@@H]1CN(C(=O)C2CCN(c3cccc(F)c3)CC2)CCC1(F)F", "score": -0.581177294254303, "best_so_far": 0.09763296693563461}
+{"call": 34363, "smiles": "C[C@@H]1CN(C(=O)C2CCN(c3cccc(F)c3)CC2)CCC1(F)F", "score": -0.5676347017288208, "best_so_far": 0.09763296693563461}
+{"call": 34364, "smiles": "C[C@@H]1CN(C(=O)C2CCN(c3cccc(F)c3)CC2)CCC1(F)F", "score": -0.5656999349594116, "best_so_far": 0.09763296693563461}
+{"call": 34365, "smiles": "Cc1cccc(N2CCC(C(=O)N3CCC(F)(F)[C@@H](C)C3)CC2)c1", "score": -0.6658760905265808, "best_so_far": 0.09763296693563461}
+{"call": 34366, "smiles": "Cc1cccc(N2CCC(C(=O)N3CCC(F)(F)[C@@H](C)C3)CC2)c1", "score": -0.6387051343917847, "best_so_far": 0.09763296693563461}
+{"call": 34367, "smiles": "Cc1cccc(N2CCC(C(=O)N3CCC(F)(F)[C@@H](C)C3)CC2)c1", "score": -0.6564640998840332, "best_so_far": 0.09763296693563461}
+{"call": 34368, "smiles": "Cc1cccc(N2CCC(C(=O)N3CCC(F)(F)[C@@H](C)C3)CC2)c1", "score": -0.6488761901855469, "best_so_far": 0.09763296693563461}
+{"call": 34369, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1380034685134888, "best_so_far": 0.09763296693563461}
+{"call": 34370, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4155075550079346, "best_so_far": 0.09763296693563461}
+{"call": 34371, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0145124197006226, "best_so_far": 0.09763296693563461}
+{"call": 34372, "smiles": "Cc1ccccc1CC(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.5134263038635254, "best_so_far": 0.09763296693563461}
+{"call": 34373, "smiles": "CC1(C)CC[C@H](C(=O)NCc2ccc(F)c(Br)c2)C1", "score": -0.9725195169448853, "best_so_far": 0.09763296693563461}
+{"call": 34374, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9409036636352539, "best_so_far": 0.09763296693563461}
+{"call": 34375, "smiles": "O=C(CCc1ccc(-c2ccccc2)cc1)Nc1ccccc1", "score": -1.5253971815109253, "best_so_far": 0.09763296693563461}
+{"call": 34376, "smiles": "C=C(C)C(=O)Nc1cccc(Cc2ccc(Cl)cc2)c1", "score": -1.2609702348709106, "best_so_far": 0.09763296693563461}
+{"call": 34377, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565179586410522, "best_so_far": 0.09763296693563461}
+{"call": 34378, "smiles": "O=C(NCc1nccc2ccccc12)[C@H]1CCCC12CCCC2", "score": -1.0975149869918823, "best_so_far": 0.09763296693563461}
+{"call": 34379, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874153733253479, "best_so_far": 0.09763296693563461}
+{"call": 34380, "smiles": "CC(C)(C)OC(=O)N1CCC(C2CCC(=O)CC2)CC1", "score": -1.4671574831008911, "best_so_far": 0.09763296693563461}
+{"call": 34381, "smiles": "CCCCC(=O)N1CCC[C@@H](NC(=O)c2ccc(C)cc2)C1", "score": -1.4952985048294067, "best_so_far": 0.09763296693563461}
+{"call": 34382, "smiles": "c1ccc(CNc2cc3ccccc3cc2-c2ccccc2)cc1", "score": -1.1996140480041504, "best_so_far": 0.09763296693563461}
+{"call": 34383, "smiles": "CC(C)(O)CN1CCC(NC(=O)C2CCC(O)CC2)CC1", "score": -1.5191421508789062, "best_so_far": 0.09763296693563461}
+{"call": 34384, "smiles": "C[C@H]1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCCO1", "score": -1.4775444269180298, "best_so_far": 0.09763296693563461}
+{"call": 34385, "smiles": "Nc1cccnc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.902458667755127, "best_so_far": 0.09763296693563461}
+{"call": 34386, "smiles": "Cc1ccc(S(=O)(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.1630284786224365, "best_so_far": 0.09763296693563461}
+{"call": 34387, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.029628038406372, "best_so_far": 0.09763296693563461}
+{"call": 34388, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1Cl)c1ccccc1", "score": -0.9334612488746643, "best_so_far": 0.09763296693563461}
+{"call": 34389, "smiles": "Nc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.38336241245269775, "best_so_far": 0.09763296693563461}
+{"call": 34390, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9898396730422974, "best_so_far": 0.09763296693563461}
+{"call": 34391, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)c1", "score": -1.0889759063720703, "best_so_far": 0.09763296693563461}
+{"call": 34392, "smiles": "Cc1ccc(CC(=O)NCc2cc3ccccc3o2)cc1", "score": -1.5155471563339233, "best_so_far": 0.09763296693563461}
+{"call": 34393, "smiles": "O=C(NCc1cc2ccccc2o1)c1ccc(F)c(Cl)c1", "score": -0.9936276078224182, "best_so_far": 0.09763296693563461}
+{"call": 34394, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccncc3C)CC2)c1", "score": -1.021161675453186, "best_so_far": 0.09763296693563461}
+{"call": 34395, "smiles": "Nc1cc(Cl)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1116262674331665, "best_so_far": 0.09763296693563461}
+{"call": 34396, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.8211618065834045, "best_so_far": 0.09763296693563461}
+{"call": 34397, "smiles": "O=C(CN1C(=O)c2ccccc21)Nc1cccc(-c2ccccc2)c1", "score": -1.063752293586731, "best_so_far": 0.09763296693563461}
+{"call": 34398, "smiles": "Cc1ccc(-c2ccc(OCc3ccc(F)cc3)cc2)cc1", "score": -1.3546767234802246, "best_so_far": 0.09763296693563461}
+{"call": 34399, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCCO1", "score": -1.4749703407287598, "best_so_far": 0.09763296693563461}
+{"call": 34400, "smiles": "c1ccc(-c2noc(CC3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.2217180728912354, "best_so_far": 0.09763296693563461}
+{"call": 34401, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1102412939071655, "best_so_far": 0.09763296693563461}
+{"call": 34402, "smiles": "O=C(c1ccccc1S)N1CCC[C@H](Oc2ccc(F)cc2)C1", "score": -1.0840762853622437, "best_so_far": 0.09763296693563461}
+{"call": 34403, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", "score": -1.2736631631851196, "best_so_far": 0.09763296693563461}
+{"call": 34404, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9300900101661682, "best_so_far": 0.09763296693563461}
+{"call": 34405, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)c(C)c1", "score": -1.0177284479141235, "best_so_far": 0.09763296693563461}
+{"call": 34406, "smiles": "Cc1ccc(N2CCC[C@@H](NC(=O)c3ccccc3O)C2)cc1", "score": -1.1387535333633423, "best_so_far": 0.09763296693563461}
+{"call": 34407, "smiles": "O=C(Nc1ccccc1Br)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8333359956741333, "best_so_far": 0.09763296693563461}
+{"call": 34408, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.989845871925354, "best_so_far": 0.09763296693563461}
+{"call": 34409, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2cccc(Cl)c2)[nH]1", "score": -1.145229697227478, "best_so_far": 0.09763296693563461}
+{"call": 34410, "smiles": "Cc1cccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)c1", "score": -1.1214851140975952, "best_so_far": 0.09763296693563461}
+{"call": 34411, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8391860127449036, "best_so_far": 0.09763296693563461}
+{"call": 34412, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0463758707046509, "best_so_far": 0.09763296693563461}
+{"call": 34413, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1cc(-c2ccccc2)on1", "score": -1.1274495124816895, "best_so_far": 0.09763296693563461}
+{"call": 34414, "smiles": "Cc1ccc([C@@H]2C[C@H](NC(=O)c3csc(C)n3)CCO2)s1", "score": -1.0463465452194214, "best_so_far": 0.09763296693563461}
+{"call": 34415, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC[C@H]1C1CCCC1", "score": -0.9347369074821472, "best_so_far": 0.09763296693563461}
+{"call": 34416, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)C1", "score": -1.0249922275543213, "best_so_far": 0.09763296693563461}
+{"call": 34417, "smiles": "O=C(Nc1ccc(O)cc1)N1CCC(N2CCCC2=O)CC1", "score": -1.2280203104019165, "best_so_far": 0.09763296693563461}
+{"call": 34418, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9651056528091431, "best_so_far": 0.09763296693563461}
+{"call": 34419, "smiles": "C[C@H]1COCC[C@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.057996392250061, "best_so_far": 0.09763296693563461}
+{"call": 34420, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Br)cn2)CC1", "score": -0.8502197861671448, "best_so_far": 0.09763296693563461}
+{"call": 34421, "smiles": "CC(C)(C)C(=O)NCc1ccc(N2CCCC2=O)cc1", "score": -1.3084297180175781, "best_so_far": 0.09763296693563461}
+{"call": 34422, "smiles": "Cc1nc2ccc(CNC(=O)Cc3ccccc3)cc2[nH]1", "score": -1.2597520351409912, "best_so_far": 0.09763296693563461}
+{"call": 34423, "smiles": "Cc1ccc(CNC(=O)C(C)(C)c2ccc(Br)cc2)nn1", "score": -1.0115844011306763, "best_so_far": 0.09763296693563461}
+{"call": 34424, "smiles": "Cc1ccc(CCC(=O)NCc2cc(Br)ccc2[NH3+])cc1", "score": -1.2081661224365234, "best_so_far": 0.09763296693563461}
+{"call": 34425, "smiles": "C=C(O)C(=O)Nc1ccc(NC(=O)CCCCCC)cc1", "score": -1.5851900577545166, "best_so_far": 0.09763296693563461}
+{"call": 34426, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "score": -1.3830548524856567, "best_so_far": 0.09763296693563461}
+{"call": 34427, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.07001531124115, "best_so_far": 0.09763296693563461}
+{"call": 34428, "smiles": "CC(C)(C)C(=O)NCc1ccc(N2CCNC2=O)cc1", "score": -1.3050888776779175, "best_so_far": 0.09763296693563461}
+{"call": 34429, "smiles": "CC(C)(C)[NH+]1CCC(C(=O)Nc2ccc(Br)cc2Cl)CC1", "score": -0.6970922946929932, "best_so_far": 0.09763296693563461}
+{"call": 34430, "smiles": "Cc1ccccc1NC(=O)C1(c2ccc(Cl)cc2)CCCCC1", "score": -1.1160945892333984, "best_so_far": 0.09763296693563461}
+{"call": 34431, "smiles": "Cc1ccc(N)cc1NC(=O)c1ccc(C2CCCCC2)cc1", "score": -1.1019015312194824, "best_so_far": 0.09763296693563461}
+{"call": 34432, "smiles": "O=C(Nc1ccc(Br)cn1)C1(c2ccc(F)cc2)CCC1", "score": -0.9818674921989441, "best_so_far": 0.09763296693563461}
+{"call": 34433, "smiles": "Cc1ccc(NC(=O)C2CC[NH+](C(C)(C)C)CC2)c(F)c1", "score": -0.9617044925689697, "best_so_far": 0.09763296693563461}
+{"call": 34434, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(C(C)(C)C)cc1", "score": -1.0250290632247925, "best_so_far": 0.09763296693563461}
+{"call": 34435, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(C)c1", "score": -1.0444576740264893, "best_so_far": 0.09763296693563461}
+{"call": 34436, "smiles": "CC(C)(C)[NH+]1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1", "score": -0.6771612167358398, "best_so_far": 0.09763296693563461}
+{"call": 34437, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -0.9717925190925598, "best_so_far": 0.09763296693563461}
+{"call": 34438, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCCC1)N1CCN(c2ccccc2)CC1", "score": -1.160831332206726, "best_so_far": 0.09763296693563461}
+{"call": 34439, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0385476350784302, "best_so_far": 0.09763296693563461}
+{"call": 34440, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.907651960849762, "best_so_far": 0.09763296693563461}
+{"call": 34441, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.1444967985153198, "best_so_far": 0.09763296693563461}
+{"call": 34442, "smiles": "Cc1nc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)co1", "score": -1.1743134260177612, "best_so_far": 0.09763296693563461}
+{"call": 34443, "smiles": "Cc1ccc(-c2csc(NC(=O)c3cc(C)[nH]n3)n2)cc1", "score": -0.9057186841964722, "best_so_far": 0.09763296693563461}
+{"call": 34444, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975699543952942, "best_so_far": 0.09763296693563461}
+{"call": 34445, "smiles": "CC[C@H](C)C(=O)N1CCC(NC(=O)c2ccccc2F)CC1", "score": -1.080184817314148, "best_so_far": 0.09763296693563461}
+{"call": 34446, "smiles": "CC(C)(O)CN1CCC(NC(=O)c2cccc(Br)c2)CC1", "score": -1.3410471677780151, "best_so_far": 0.09763296693563461}
+{"call": 34447, "smiles": "Cc1ccccc1C(=O)NC1CCN(C(=O)CC(C)C)CC1", "score": -1.2665067911148071, "best_so_far": 0.09763296693563461}
+{"call": 34448, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Br)cc1", "score": -0.804870069026947, "best_so_far": 0.09763296693563461}
+{"call": 34449, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.0362865924835205, "best_so_far": 0.09763296693563461}
+{"call": 34450, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2007979154586792, "best_so_far": 0.09763296693563461}
+{"call": 34451, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1", "score": -0.9322258830070496, "best_so_far": 0.09763296693563461}
+{"call": 34452, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8777939081192017, "best_so_far": 0.09763296693563461}
+{"call": 34453, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC[C@H]1[C@H]1CCCO1", "score": -0.9789180755615234, "best_so_far": 0.09763296693563461}
+{"call": 34454, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2[NH+]2CCCC2)cc1C", "score": -1.103464961051941, "best_so_far": 0.09763296693563461}
+{"call": 34455, "smiles": "N#Cc1ccc(NC(=O)N2CCC[C@H]2C2CCOCC2)cc1", "score": -1.333061695098877, "best_so_far": 0.09763296693563461}
+{"call": 34456, "smiles": "O=C(N[C@@H]1CCC2(CCC2)C1)N1CCC[C@H]1[C@H]1CCCO1", "score": -1.460859775543213, "best_so_far": 0.09763296693563461}
+{"call": 34457, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0811707973480225, "best_so_far": 0.09763296693563461}
+{"call": 34458, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.24866783618927, "best_so_far": 0.09763296693563461}
+{"call": 34459, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0066815614700317, "best_so_far": 0.09763296693563461}
+{"call": 34460, "smiles": "Cc1ccc(N2CCN(C(=O)NC3CCCCCC3)CC2)cc1", "score": -1.2775009870529175, "best_so_far": 0.09763296693563461}
+{"call": 34461, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)C1(c2ccc(F)cc2)CCCCC1", "score": -1.0924495458602905, "best_so_far": 0.09763296693563461}
+{"call": 34462, "smiles": "Cc1ccc(C(=O)NC2CC[NH+]([C@H]3CCCC[C@H]3O)CC2)cc1", "score": -1.1386113166809082, "best_so_far": 0.09763296693563461}
+{"call": 34463, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1cccnc1Br", "score": -0.7667907476425171, "best_so_far": 0.09763296693563461}
+{"call": 34464, "smiles": "C[NH+]1CC[C@@H](NC(=O)C2(c3ccc(Br)cc3)CCCC2)C1", "score": -1.3094621896743774, "best_so_far": 0.09763296693563461}
+{"call": 34465, "smiles": "CC(C)(C)C1CCC(C(=O)Nc2ccc(Br)cc2Cl)CC1", "score": -0.5770583152770996, "best_so_far": 0.09763296693563461}
+{"call": 34466, "smiles": "CC(C)(C)[NH+]1CCC(NC(=O)c2ccc(Br)cc2O)CC1", "score": -0.8635917901992798, "best_so_far": 0.09763296693563461}
+{"call": 34467, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C(C)(C)C)CC2)c(F)c1", "score": -0.9401145577430725, "best_so_far": 0.09763296693563461}
+{"call": 34468, "smiles": "CC(C)(C)[C@@H]1CN(C(=O)Nc2ccc(F)cc2O)CCO1", "score": -1.1508054733276367, "best_so_far": 0.09763296693563461}
+{"call": 34469, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903920650482178, "best_so_far": 0.09763296693563461}
+{"call": 34470, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8961271047592163, "best_so_far": 0.09763296693563461}
+{"call": 34471, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8372830748558044, "best_so_far": 0.09763296693563461}
+{"call": 34472, "smiles": "Nc1ncccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.893261730670929, "best_so_far": 0.09763296693563461}
+{"call": 34473, "smiles": "O=C(NC1CCN(c2ccccc2Br)CC1)c1ccc(F)cc1", "score": -0.877697229385376, "best_so_far": 0.09763296693563461}
+{"call": 34474, "smiles": "Cc1cccnc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -0.9292320609092712, "best_so_far": 0.09763296693563461}
+{"call": 34475, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccc(F)nc1", "score": -0.8962973952293396, "best_so_far": 0.09763296693563461}
+{"call": 34476, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(Br)cc2)CC1", "score": -0.9455728530883789, "best_so_far": 0.09763296693563461}
+{"call": 34477, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0683929920196533, "best_so_far": 0.09763296693563461}
+{"call": 34478, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0811861753463745, "best_so_far": 0.09763296693563461}
+{"call": 34479, "smiles": "Cc1cccnc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.088100790977478, "best_so_far": 0.09763296693563461}
+{"call": 34480, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3317946195602417, "best_so_far": 0.09763296693563461}
+{"call": 34481, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1", "score": -1.0928272008895874, "best_so_far": 0.09763296693563461}
+{"call": 34482, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCCO[C@@H]1c1ccc(Cl)cc1", "score": -0.9886494874954224, "best_so_far": 0.09763296693563461}
+{"call": 34483, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "score": -0.8733494877815247, "best_so_far": 0.09763296693563461}
+{"call": 34484, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9744110107421875, "best_so_far": 0.09763296693563461}
+{"call": 34485, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9446367621421814, "best_so_far": 0.09763296693563461}
+{"call": 34486, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1133513450622559, "best_so_far": 0.09763296693563461}
+{"call": 34487, "smiles": "Cc1ccc(-c2csc(NC(=O)c3cc(C)[nH]n3)n2)cc1", "score": -0.9070233106613159, "best_so_far": 0.09763296693563461}
+{"call": 34488, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.8750911951065063, "best_so_far": 0.09763296693563461}
+{"call": 34489, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCN(c2ccccc2)CC1", "score": -0.9776118993759155, "best_so_far": 0.09763296693563461}
+{"call": 34490, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8954795598983765, "best_so_far": 0.09763296693563461}
+{"call": 34491, "smiles": "O=C(Nc1ccc(I)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.8498199582099915, "best_so_far": 0.09763296693563461}
+{"call": 34492, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.091994285583496, "best_so_far": 0.09763296693563461}
+{"call": 34493, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0202614068984985, "best_so_far": 0.09763296693563461}
+{"call": 34494, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1582810878753662, "best_so_far": 0.09763296693563461}
+{"call": 34495, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0012760162353516, "best_so_far": 0.09763296693563461}
+{"call": 34496, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0930883884429932, "best_so_far": 0.09763296693563461}
+{"call": 34497, "smiles": "CC(C)(C)C1CCC(C(=O)Nc2ccc(Br)cc2Cl)CC1", "score": -0.6020376086235046, "best_so_far": 0.09763296693563461}
+{"call": 34498, "smiles": "CC(C)(C)C1CCC(C(=O)Nc2ccc(Br)cc2Cl)CC1", "score": -0.5954950451850891, "best_so_far": 0.09763296693563461}
+{"call": 34499, "smiles": "CC(C)(C)C1CCC(C(=O)Nc2ccc(Br)cc2Cl)CC1", "score": -0.6020315885543823, "best_so_far": 0.09763296693563461}
+{"call": 34500, "smiles": "CC(C)(C)C1CCC(C(=O)Nc2ccc(Br)cc2Cl)CC1", "score": -0.6004035472869873, "best_so_far": 0.09763296693563461}
+{"call": 34501, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8372989296913147, "best_so_far": 0.09763296693563461}
+{"call": 34502, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.837148129940033, "best_so_far": 0.09763296693563461}
+{"call": 34503, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8516973257064819, "best_so_far": 0.09763296693563461}
+{"call": 34504, "smiles": "Cc1ncccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8331275582313538, "best_so_far": 0.09763296693563461}
+{"call": 34505, "smiles": "O=C(Nc1ccc(I)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.8497784733772278, "best_so_far": 0.09763296693563461}
+{"call": 34506, "smiles": "O=C(Nc1ccc(I)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.8677287697792053, "best_so_far": 0.09763296693563461}
+{"call": 34507, "smiles": "O=C(Nc1ccc(I)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9228816628456116, "best_so_far": 0.09763296693563461}
+{"call": 34508, "smiles": "O=C(Nc1ccc(I)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.849816620349884, "best_so_far": 0.09763296693563461}
+{"call": 34509, "smiles": "CC(C)(C)[NH+]1CCC(NC(=O)c2ccc(Br)cc2O)CC1", "score": -0.8418357372283936, "best_so_far": 0.09763296693563461}
+{"call": 34510, "smiles": "CC(C)(C)[NH+]1CCC(NC(=O)c2ccc(Br)cc2O)CC1", "score": -0.8636926412582397, "best_so_far": 0.09763296693563461}
+{"call": 34511, "smiles": "CC(C)(C)[NH+]1CCC(NC(=O)c2ccc(Br)cc2O)CC1", "score": -0.8371498584747314, "best_so_far": 0.09763296693563461}
+{"call": 34512, "smiles": "CC(C)(C)[NH+]1CCC(NC(=O)c2ccc(Br)cc2O)CC1", "score": -0.83163982629776, "best_so_far": 0.09763296693563461}
+{"call": 34513, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "score": -0.8737767934799194, "best_so_far": 0.09763296693563461}
+{"call": 34514, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "score": -0.8754613399505615, "best_so_far": 0.09763296693563461}
+{"call": 34515, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "score": -0.8754584193229675, "best_so_far": 0.09763296693563461}
+{"call": 34516, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "score": -0.8737722635269165, "best_so_far": 0.09763296693563461}
+{"call": 34517, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.8750712871551514, "best_so_far": 0.09763296693563461}
+{"call": 34518, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.8750617504119873, "best_so_far": 0.09763296693563461}
+{"call": 34519, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.9733092784881592, "best_so_far": 0.09763296693563461}
+{"call": 34520, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.8750786781311035, "best_so_far": 0.09763296693563461}
+{"call": 34521, "smiles": "O=C(NC1CCN(c2ccccc2Br)CC1)c1ccc(F)cc1", "score": -0.8804957866668701, "best_so_far": 0.09763296693563461}
+{"call": 34522, "smiles": "O=C(NC1CCN(c2ccccc2Br)CC1)c1ccc(F)cc1", "score": -0.8777042627334595, "best_so_far": 0.09763296693563461}
+{"call": 34523, "smiles": "O=C(NC1CCN(c2ccccc2Br)CC1)c1ccc(F)cc1", "score": -0.9760282635688782, "best_so_far": 0.09763296693563461}
+{"call": 34524, "smiles": "O=C(NC1CCN(c2ccccc2Br)CC1)c1ccc(F)cc1", "score": -0.9797361493110657, "best_so_far": 0.09763296693563461}
+{"call": 34525, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903984427452087, "best_so_far": 0.09763296693563461}
+{"call": 34526, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9924523830413818, "best_so_far": 0.09763296693563461}
+{"call": 34527, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9056206345558167, "best_so_far": 0.09763296693563461}
+{"call": 34528, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903903961181641, "best_so_far": 0.09763296693563461}
+{"call": 34529, "smiles": "O=C(Nc1cc(Cl)ccc1F)c1ccc(C2CCCCC2)cc1", "score": -0.7989861965179443, "best_so_far": 0.09763296693563461}
+{"call": 34530, "smiles": "Cc1ccc(N(C)C(=O)C(=O)Nc2cnn(C)c2)cc1", "score": -1.27283775806427, "best_so_far": 0.09763296693563461}
+{"call": 34531, "smiles": "c1ccc(N2CC[NH+](Cc3cccc(-c4nn[n-]n4)c3)CC2)cc1", "score": -1.0803616046905518, "best_so_far": 0.09763296693563461}
+{"call": 34532, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NCC(C)(C)O)cc2)CC1", "score": -1.5062811374664307, "best_so_far": 0.09763296693563461}
+{"call": 34533, "smiles": "CCOc1ccc(NC(=O)c2cc(Br)on2)cc1", "score": -1.5531195402145386, "best_so_far": 0.09763296693563461}
+{"call": 34534, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.4329643249511719, "best_so_far": 0.09763296693563461}
+{"call": 34535, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)[C@H](C)C2)cc1", "score": -1.5287238359451294, "best_so_far": 0.09763296693563461}
+{"call": 34536, "smiles": "O=C(NCc1nc2ccccc2o1)c1ccc(F)c(Cl)c1", "score": -0.9019556641578674, "best_so_far": 0.09763296693563461}
+{"call": 34537, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.51002037525177, "best_so_far": 0.09763296693563461}
+{"call": 34538, "smiles": "O=C(N[C@@H]1CCC[NH+]1C1CCCC1)c1ccc(Br)c(F)c1", "score": -0.8576433658599854, "best_so_far": 0.09763296693563461}
+{"call": 34539, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5299410223960876, "best_so_far": 0.09763296693563461}
+{"call": 34540, "smiles": "Cc1ccccc1NC(=O)CN1CCN(c2ccccc2)CC1", "score": -1.399459719657898, "best_so_far": 0.09763296693563461}
+{"call": 34541, "smiles": "Cc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9605441689491272, "best_so_far": 0.09763296693563461}
+{"call": 34542, "smiles": "c1ccc(-c2ncsc2CNCC2CCCO2)cc1", "score": -1.5551046133041382, "best_so_far": 0.09763296693563461}
+{"call": 34543, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)nc1", "score": -0.8260448575019836, "best_so_far": 0.09763296693563461}
+{"call": 34544, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1242936849594116, "best_so_far": 0.09763296693563461}
+{"call": 34545, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.031737208366394, "best_so_far": 0.09763296693563461}
+{"call": 34546, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1", "score": -1.2022708654403687, "best_so_far": 0.09763296693563461}
+{"call": 34547, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(I)cc3)CC2)cc1", "score": -0.9629815220832825, "best_so_far": 0.09763296693563461}
+{"call": 34548, "smiles": "O=C(Nc1ccc(Cl)cc1)Nc1ccc2nc(O)sc2c1", "score": -0.967342734336853, "best_so_far": 0.09763296693563461}
+{"call": 34549, "smiles": "Cc1nc(-c2ccc(NC(=O)c3cc(C)sn3)cc2)no1", "score": -0.9622455835342407, "best_so_far": 0.09763296693563461}
+{"call": 34550, "smiles": "Nc1ccccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0946128368377686, "best_so_far": 0.09763296693563461}
+{"call": 34551, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3221769332885742, "best_so_far": 0.09763296693563461}
+{"call": 34552, "smiles": "Cc1cccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)c1", "score": -0.9884616136550903, "best_so_far": 0.09763296693563461}
+{"call": 34553, "smiles": "O=C(O)Nc1ccc(OCc2ccccc2)cc1", "score": -1.702663779258728, "best_so_far": 0.09763296693563461}
+{"call": 34554, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1838209629058838, "best_so_far": 0.09763296693563461}
+{"call": 34555, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.1375868320465088, "best_so_far": 0.09763296693563461}
+{"call": 34556, "smiles": "Cc1ccc(CC(=O)N2CCC(C(=O)[C@@H](C)C(C)C)CC2)cc1", "score": -0.9538986086845398, "best_so_far": 0.09763296693563461}
+{"call": 34557, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCO[C@@H](c2ccccc2)C1", "score": -1.1746360063552856, "best_so_far": 0.09763296693563461}
+{"call": 34558, "smiles": "Cc1ccccc1OCC(=O)N1CCN(c2ccccc2)CC1", "score": -1.387479543685913, "best_so_far": 0.09763296693563461}
+{"call": 34559, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1C[C@H]2CCC[C@H]2C1", "score": -1.1885422468185425, "best_so_far": 0.09763296693563461}
+{"call": 34560, "smiles": "CC1(C)C[NH+](CCCNC(=O)c2ccc(N)cc2)CCO1", "score": -1.5596897602081299, "best_so_far": 0.09763296693563461}
+{"call": 34561, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.2985589504241943, "best_so_far": 0.09763296693563461}
+{"call": 34562, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9111753106117249, "best_so_far": 0.09763296693563461}
+{"call": 34563, "smiles": "O=C(c1cccc(Br)c1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9326948523521423, "best_so_far": 0.09763296693563461}
+{"call": 34564, "smiles": "O=C(c1ccccc1[O-])N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.2085967063903809, "best_so_far": 0.09763296693563461}
+{"call": 34565, "smiles": "CC1CCN(C(=O)CCc2ccc(C[NH+]3CCCC3)cc2)CC1", "score": -1.501330018043518, "best_so_far": 0.09763296693563461}
+{"call": 34566, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -1.0228440761566162, "best_so_far": 0.09763296693563461}
+{"call": 34567, "smiles": "C[C@H]1CCN(c2ccc(NC(=O)C3CCOCC3)cc2)C1=O", "score": -1.2221248149871826, "best_so_far": 0.09763296693563461}
+{"call": 34568, "smiles": "C[C@@H]1CC(NC(=O)c2ccc(C(N)=O)cc2)C[C@H](C)C1", "score": -1.128679871559143, "best_so_far": 0.09763296693563461}
+{"call": 34569, "smiles": "Cc1cc(C(=O)N[C@@H]2CC[NH+](C3CCCC3)C2)ccc1Cl", "score": -0.9694210886955261, "best_so_far": 0.09763296693563461}
+{"call": 34570, "smiles": "O=C(NC1CCCC1)c1ccc(-c2nc3ccccc3s2)cc1", "score": -0.9164034724235535, "best_so_far": 0.09763296693563461}
+{"call": 34571, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)nc1", "score": -0.8339012861251831, "best_so_far": 0.09763296693563461}
+{"call": 34572, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.8853840231895447, "best_so_far": 0.09763296693563461}
+{"call": 34573, "smiles": "Cc1nc(C2CCN(C(=O)NC3(O)CCCC3)CC2)cs1", "score": -1.1689937114715576, "best_so_far": 0.09763296693563461}
+{"call": 34574, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(Br)c1", "score": -0.9557980298995972, "best_so_far": 0.09763296693563461}
+{"call": 34575, "smiles": "O=C(N[C@@H]1CC12CCC2)c1conc1-c1cccc(Cl)c1", "score": -1.0184439420700073, "best_so_far": 0.09763296693563461}
+{"call": 34576, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@@H]2C1)c1ccc(C2CCCC2)cc1", "score": -1.0726195573806763, "best_so_far": 0.09763296693563461}
+{"call": 34577, "smiles": "Cc1cc(C[C@H](O)CNC(=O)c2ccccc2)ccc1Br", "score": -1.3126518726348877, "best_so_far": 0.09763296693563461}
+{"call": 34578, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2[nH]ccc2c1", "score": -0.9757119417190552, "best_so_far": 0.09763296693563461}
+{"call": 34579, "smiles": "Cc1cc(CNC(=O)c2ccc3occc3c2)ccc1Cl", "score": -1.0210850238800049, "best_so_far": 0.09763296693563461}
+{"call": 34580, "smiles": "Cn1cc(CNC(=O)Cc2ccc(Br)c(F)c2)cn1", "score": -1.0894646644592285, "best_so_far": 0.09763296693563461}
+{"call": 34581, "smiles": "O=C([C@@H]1CC=CCC1)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.4001460075378418, "best_so_far": 0.09763296693563461}
+{"call": 34582, "smiles": "Nc1cc(F)ccc1C(=O)N1CCC(Nc2ccccc2)CC1", "score": -1.123388648033142, "best_so_far": 0.09763296693563461}
+{"call": 34583, "smiles": "O=C(O)C1CCN(C(=O)COc2ccc(Br)cc2)CC1", "score": -1.3713148832321167, "best_so_far": 0.09763296693563461}
+{"call": 34584, "smiles": "Nc1ccccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0947356224060059, "best_so_far": 0.09763296693563461}
+{"call": 34585, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.9639208316802979, "best_so_far": 0.09763296693563461}
+{"call": 34586, "smiles": "CC(C)(C)CC(=O)Nc1ccc(OC2CCSCC2)cc1", "score": -1.5175080299377441, "best_so_far": 0.09763296693563461}
+{"call": 34587, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.8995423316955566, "best_so_far": 0.09763296693563461}
+{"call": 34588, "smiles": "Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c(Cl)c1", "score": -0.8433512449264526, "best_so_far": 0.09763296693563461}
+{"call": 34589, "smiles": "CCCCOc1ccc(NC(=O)C2CCOCC2)cc1", "score": -1.6805161237716675, "best_so_far": 0.09763296693563461}
+{"call": 34590, "smiles": "CC(C)CNC(=O)C[NH+]1CCOC[C@H]1c1ccc(F)cc1", "score": -1.3861507177352905, "best_so_far": 0.09763296693563461}
+{"call": 34591, "smiles": "O=C(C[C@H]1COc2ccccc21)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9997125267982483, "best_so_far": 0.09763296693563461}
+{"call": 34592, "smiles": "CS(=O)(=O)c1ccc(NC(=O)CCc2ccc(O)cc2)cc1", "score": -1.5000592470169067, "best_so_far": 0.09763296693563461}
+{"call": 34593, "smiles": "Cc1cc(NC(=O)c2ccc(Br)cc2)n(C2CCCC2)n1", "score": -0.9290814399719238, "best_so_far": 0.09763296693563461}
+{"call": 34594, "smiles": "O=C(N[C@@H]1CC[C@@H]([NH+]2CCCC2)C1)c1ccc(O)c(F)c1", "score": -1.1133685111999512, "best_so_far": 0.09763296693563461}
+{"call": 34595, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)c1ccc(N2CCCC2)nc1", "score": -0.9779393672943115, "best_so_far": 0.09763296693563461}
+{"call": 34596, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.9196165800094604, "best_so_far": 0.09763296693563461}
+{"call": 34597, "smiles": "CC(CC(F)(F)F)NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8658060431480408, "best_so_far": 0.09763296693563461}
+{"call": 34598, "smiles": "CC(C)(C)c1ccc(C(=O)N[C@@H]2CC23CCC3)cc1", "score": -1.3435049057006836, "best_so_far": 0.09763296693563461}
+{"call": 34599, "smiles": "Cc1ccc(NC(=O)c2ccc(CC(C)C)cc2)cc1F", "score": -1.1364507675170898, "best_so_far": 0.09763296693563461}
+{"call": 34600, "smiles": "O=C(Nc1n[nH]c2ccccc12)N1CC[NH+](C2CCCC2)CC1", "score": -0.9496525526046753, "best_so_far": 0.09763296693563461}
+{"call": 34601, "smiles": "O=C(Nc1ccc2occc2c1)N1CC[NH+](C2CCCC2)CC1", "score": -1.1683157682418823, "best_so_far": 0.09763296693563461}
+{"call": 34602, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.8685084581375122, "best_so_far": 0.09763296693563461}
+{"call": 34603, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)N1CC[NH+](C2CCCC2)CC1", "score": -1.1855838298797607, "best_so_far": 0.09763296693563461}
+{"call": 34604, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9438441395759583, "best_so_far": 0.09763296693563461}
+{"call": 34605, "smiles": "Cc1ccc(C(=O)Nc2ccnn2-c2ccc(F)cc2)s1", "score": -0.9976063370704651, "best_so_far": 0.09763296693563461}
+{"call": 34606, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(O)cc2)cn1", "score": -1.1636701822280884, "best_so_far": 0.09763296693563461}
+{"call": 34607, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "score": -0.9662191271781921, "best_so_far": 0.09763296693563461}
+{"call": 34608, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -1.1172488927841187, "best_so_far": 0.09763296693563461}
+{"call": 34609, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cn3)CC2)cc1", "score": -0.8936699628829956, "best_so_far": 0.09763296693563461}
+{"call": 34610, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0867350101470947, "best_so_far": 0.09763296693563461}
+{"call": 34611, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.1018738746643066, "best_so_far": 0.09763296693563461}
+{"call": 34612, "smiles": "Cc1cc(NC(=O)c2ccc(I)cc2)n(C2CCCC2)n1", "score": -0.8903926014900208, "best_so_far": 0.09763296693563461}
+{"call": 34613, "smiles": "O=C(Nc1ccc(C2CCCC2)cc1)N1CCc2[nH]ncc2C1", "score": -1.0775436162948608, "best_so_far": 0.09763296693563461}
+{"call": 34614, "smiles": "O=C(Nc1ccc(C2CCCC2)cc1)c1cc2ccccc2s1", "score": -1.0310790538787842, "best_so_far": 0.09763296693563461}
+{"call": 34615, "smiles": "Cc1ccc(NC(=O)c2cn(C)nc2C2CCCC2)cc1", "score": -1.0854017734527588, "best_so_far": 0.09763296693563461}
+{"call": 34616, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -1.0243728160858154, "best_so_far": 0.09763296693563461}
+{"call": 34617, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1", "score": -1.0258278846740723, "best_so_far": 0.09763296693563461}
+{"call": 34618, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.0634431838989258, "best_so_far": 0.09763296693563461}
+{"call": 34619, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.194767951965332, "best_so_far": 0.09763296693563461}
+{"call": 34620, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](C3CCOCC3)C2)c(F)c1", "score": -1.1473103761672974, "best_so_far": 0.09763296693563461}
+{"call": 34621, "smiles": "O=C(NC1CC2(CCC2)C1)c1cc(C2CCOCC2)[nH]n1", "score": -1.3626075983047485, "best_so_far": 0.09763296693563461}
+{"call": 34622, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CC[NH+](C2CCOCC2)CC1", "score": -0.856401264667511, "best_so_far": 0.09763296693563461}
+{"call": 34623, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCOCC3)CC2)c(Cl)c1", "score": -0.984355092048645, "best_so_far": 0.09763296693563461}
+{"call": 34624, "smiles": "O=C(Nc1cc(F)ccc1O)N1CC[NH+](C2CCCCC2)CC1", "score": -1.0190733671188354, "best_so_far": 0.09763296693563461}
+{"call": 34625, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCOCC2)CC1", "score": -0.9730845093727112, "best_so_far": 0.09763296693563461}
+{"call": 34626, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7650458216667175, "best_so_far": 0.09763296693563461}
+{"call": 34627, "smiles": "O=C(Nc1cc(F)ccc1F)N1CC[NH+](C2CCOCC2)CC1", "score": -0.9786661267280579, "best_so_far": 0.09763296693563461}
+{"call": 34628, "smiles": "CC(CC(F)(F)F)NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9394742250442505, "best_so_far": 0.09763296693563461}
+{"call": 34629, "smiles": "CC(CC(F)(F)F)NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8596799969673157, "best_so_far": 0.09763296693563461}
+{"call": 34630, "smiles": "CC(CC(C)(C)O)NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.1490917205810547, "best_so_far": 0.09763296693563461}
+{"call": 34631, "smiles": "CC(CC(F)(F)F)NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8265395760536194, "best_so_far": 0.09763296693563461}
+{"call": 34632, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.8764147162437439, "best_so_far": 0.09763296693563461}
+{"call": 34633, "smiles": "O=C(Nc1nc2ccccc2o1)N1CC[NH+](C2CCCC2)CC1", "score": -1.1018072366714478, "best_so_far": 0.09763296693563461}
+{"call": 34634, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.8729882836341858, "best_so_far": 0.09763296693563461}
+{"call": 34635, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.9433081150054932, "best_so_far": 0.09763296693563461}
+{"call": 34636, "smiles": "Cn1cc(NC(=O)c2ccc(O)cc2)c(C2CCCC2)n1", "score": -1.1370171308517456, "best_so_far": 0.09763296693563461}
+{"call": 34637, "smiles": "Cc1ccc(C(=O)Nc2cc(C)nn2C2CCCC2)cc1", "score": -1.095405101776123, "best_so_far": 0.09763296693563461}
+{"call": 34638, "smiles": "Cc1ccc(C(=O)Nc2cn(C)nc2C2CCCC2)cc1", "score": -1.0843684673309326, "best_so_far": 0.09763296693563461}
+{"call": 34639, "smiles": "Cc1cc(NC(=O)c2ccc(Cl)cc2)n(C2CCCC2)n1", "score": -0.9497449994087219, "best_so_far": 0.09763296693563461}
+{"call": 34640, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.9706225991249084, "best_so_far": 0.09763296693563461}
+{"call": 34641, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(CN)cc3)CC2)cc1", "score": -1.0755712985992432, "best_so_far": 0.09763296693563461}
+{"call": 34642, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1", "score": -0.9932323694229126, "best_so_far": 0.09763296693563461}
+{"call": 34643, "smiles": "O=C(c1ccc(CO)cc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1983041763305664, "best_so_far": 0.09763296693563461}
+{"call": 34644, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.920576274394989, "best_so_far": 0.09763296693563461}
+{"call": 34645, "smiles": "O=C(Nc1nc2ccccc2o1)c1ccc(N2CCCC2)cc1", "score": -1.2240253686904907, "best_so_far": 0.09763296693563461}
+{"call": 34646, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.919617235660553, "best_so_far": 0.09763296693563461}
+{"call": 34647, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.9196224212646484, "best_so_far": 0.09763296693563461}
+{"call": 34648, "smiles": "Cc1ccc(C(=O)Nc2cc(C)nn2C2CCCC2)cc1", "score": -1.102562427520752, "best_so_far": 0.09763296693563461}
+{"call": 34649, "smiles": "Cc1ccc(C(=O)Nc2cc(C)nn2C2CCCC2)cc1", "score": -1.1025620698928833, "best_so_far": 0.09763296693563461}
+{"call": 34650, "smiles": "Cc1cc(NC(=O)c2ccc(F)cc2)n(C2CCCC2)n1", "score": -0.9912047386169434, "best_so_far": 0.09763296693563461}
+{"call": 34651, "smiles": "Cc1cc(NC(=O)c2ccc(Cl)cc2)n(C2CCCC2)n1", "score": -0.948653519153595, "best_so_far": 0.09763296693563461}
+{"call": 34652, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.1899434328079224, "best_so_far": 0.09763296693563461}
+{"call": 34653, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.964343786239624, "best_so_far": 0.09763296693563461}
+{"call": 34654, "smiles": "Cn1cnc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)c1", "score": -1.148746371269226, "best_so_far": 0.09763296693563461}
+{"call": 34655, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.1991268396377563, "best_so_far": 0.09763296693563461}
+{"call": 34656, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7644259333610535, "best_so_far": 0.09763296693563461}
+{"call": 34657, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7573066353797913, "best_so_far": 0.09763296693563461}
+{"call": 34658, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8955205678939819, "best_so_far": 0.09763296693563461}
+{"call": 34659, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.759462296962738, "best_so_far": 0.09763296693563461}
+{"call": 34660, "smiles": "CC(CC(F)(F)F)NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8702523708343506, "best_so_far": 0.09763296693563461}
+{"call": 34661, "smiles": "CC(CC(F)(F)F)NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8704352974891663, "best_so_far": 0.09763296693563461}
+{"call": 34662, "smiles": "CC(CC(F)(F)F)NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8652552962303162, "best_so_far": 0.09763296693563461}
+{"call": 34663, "smiles": "CC(CC(F)(F)F)NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8596804141998291, "best_so_far": 0.09763296693563461}
+{"call": 34664, "smiles": "CC(CC(F)(F)F)NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9337469935417175, "best_so_far": 0.09763296693563461}
+{"call": 34665, "smiles": "CC(CC(F)(F)F)NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8702559471130371, "best_so_far": 0.09763296693563461}
+{"call": 34666, "smiles": "CC(CC(F)(F)F)NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.837199866771698, "best_so_far": 0.09763296693563461}
+{"call": 34667, "smiles": "CC(CC(F)(F)F)NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8704437017440796, "best_so_far": 0.09763296693563461}
+{"call": 34668, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.8719587326049805, "best_so_far": 0.09763296693563461}
+{"call": 34669, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.8520969748497009, "best_so_far": 0.09763296693563461}
+{"call": 34670, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.8139173984527588, "best_so_far": 0.09763296693563461}
+{"call": 34671, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.9526446461677551, "best_so_far": 0.09763296693563461}
+{"call": 34672, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.9533889889717102, "best_so_far": 0.09763296693563461}
+{"call": 34673, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.8729619383811951, "best_so_far": 0.09763296693563461}
+{"call": 34674, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.8712297081947327, "best_so_far": 0.09763296693563461}
+{"call": 34675, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[NH+](C2CCCC2)CC1", "score": -0.8149826526641846, "best_so_far": 0.09763296693563461}
+{"call": 34676, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.9210227727890015, "best_so_far": 0.09763296693563461}
+{"call": 34677, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.990727961063385, "best_so_far": 0.09763296693563461}
+{"call": 34678, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.919552743434906, "best_so_far": 0.09763296693563461}
+{"call": 34679, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.9196188449859619, "best_so_far": 0.09763296693563461}
+{"call": 34680, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.9210275411605835, "best_so_far": 0.09763296693563461}
+{"call": 34681, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.9907768368721008, "best_so_far": 0.09763296693563461}
+{"call": 34682, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.9210225343704224, "best_so_far": 0.09763296693563461}
+{"call": 34683, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.9195659160614014, "best_so_far": 0.09763296693563461}
+{"call": 34684, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.919569730758667, "best_so_far": 0.09763296693563461}
+{"call": 34685, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.9196245074272156, "best_so_far": 0.09763296693563461}
+{"call": 34686, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.9196200966835022, "best_so_far": 0.09763296693563461}
+{"call": 34687, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "score": -0.9210265874862671, "best_so_far": 0.09763296693563461}
+{"call": 34688, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)c3ccccc3)C2=O)cc1", "score": -1.2140138149261475, "best_so_far": 0.09763296693563461}
+{"call": 34689, "smiles": "O=C(c1ccc(Cl)nc1)N1CCC[C@H](C(=O)N2CCCC2)C1", "score": -0.8713861703872681, "best_so_far": 0.09763296693563461}
+{"call": 34690, "smiles": "O=C(c1ccc(O)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2443212270736694, "best_so_far": 0.09763296693563461}
+{"call": 34691, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1", "score": -0.9812995195388794, "best_so_far": 0.09763296693563461}
+{"call": 34692, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1038869619369507, "best_so_far": 0.09763296693563461}
+{"call": 34693, "smiles": "c1ccc(CN2CCC(c3nnnn3-c3ccccc3)CC2)cc1", "score": -1.0857244729995728, "best_so_far": 0.09763296693563461}
+{"call": 34694, "smiles": "CCCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1", "score": -1.491037368774414, "best_so_far": 0.09763296693563461}
+{"call": 34695, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2c2ccccc2)c1", "score": -1.0997748374938965, "best_so_far": 0.09763296693563461}
+{"call": 34696, "smiles": "Cc1ccc([C@@H]2CCCN(C(=O)Nc3ccccc3O)C2)cc1", "score": -1.14802086353302, "best_so_far": 0.09763296693563461}
+{"call": 34697, "smiles": "Oc1cc(NCc2ccccc2)nc(-c2ccc(F)cc2)n1", "score": -1.0915322303771973, "best_so_far": 0.09763296693563461}
+{"call": 34698, "smiles": "O=C(c1ccc(O)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -1.0536140203475952, "best_so_far": 0.09763296693563461}
+{"call": 34699, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CCCC2=O)cc1", "score": -1.1159931421279907, "best_so_far": 0.09763296693563461}
+{"call": 34700, "smiles": "O=C(Nc1ccc(N2CC[C@H](O)C2=O)cc1)c1ccccc1", "score": -1.3162951469421387, "best_so_far": 0.09763296693563461}
+{"call": 34701, "smiles": "CC1CC[NH+](Cc2ccc(C(=O)N3CCCC[C@H]3C)cc2)CC1", "score": -1.1011439561843872, "best_so_far": 0.09763296693563461}
+{"call": 34702, "smiles": "Clc1ccc(CNc2ccc(N3CCCCC3)c(Br)c2)cc1", "score": -1.0290801525115967, "best_so_far": 0.09763296693563461}
+{"call": 34703, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.0707926750183105, "best_so_far": 0.09763296693563461}
+{"call": 34704, "smiles": "O=C(c1ccc(-c2c(F)cccc2F)nc1)N1CCCC2(CCCC2)C1", "score": -0.5944329500198364, "best_so_far": 0.09763296693563461}
+{"call": 34705, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.3293830156326294, "best_so_far": 0.09763296693563461}
+{"call": 34706, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.36991357803344727, "best_so_far": 0.09763296693563461}
+{"call": 34707, "smiles": "O=C(N[C@H]1CCC[C@@H](F)C1)c1ccc(-c2ccccc2F)cc1", "score": -0.9495077729225159, "best_so_far": 0.09763296693563461}
+{"call": 34708, "smiles": "Fc1ccc(OCc2ccc(N3CCNCC3)cc2)cc1Cl", "score": -1.0357922315597534, "best_so_far": 0.09763296693563461}
+{"call": 34709, "smiles": "NC(=O)c1cccc2nonc12", "score": -1.7746464014053345, "best_so_far": 0.09763296693563461}
+{"call": 34710, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)nc1)c1ccccc1O", "score": -1.0363104343414307, "best_so_far": 0.09763296693563461}
+{"call": 34711, "smiles": "O=C(c1ccc(O)cc1)N1CCCC[C@H]1Cc1ccc(Cl)cc1", "score": -1.1660953760147095, "best_so_far": 0.09763296693563461}
+{"call": 34712, "smiles": "O=C(N[C@H]1CCO[C@H]1c1ccc(F)c(Cl)c1)C1CCCC1", "score": -0.9636445641517639, "best_so_far": 0.09763296693563461}
+{"call": 34713, "smiles": "O=C(c1cc(F)ccc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0224685668945312, "best_so_far": 0.09763296693563461}
+{"call": 34714, "smiles": "O=C(NCc1nc2ccc(F)cc2o1)c1ccc(Br)cc1", "score": -0.9180085062980652, "best_so_far": 0.09763296693563461}
+{"call": 34715, "smiles": "CC(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)c(Cl)c2)C1", "score": -0.9185600876808167, "best_so_far": 0.09763296693563461}
+{"call": 34716, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2s1", "score": -0.893626868724823, "best_so_far": 0.09763296693563461}
+{"call": 34717, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0931732654571533, "best_so_far": 0.09763296693563461}
+{"call": 34718, "smiles": "Cn1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(Cl)c2)cn1", "score": -1.1043689250946045, "best_so_far": 0.09763296693563461}
+{"call": 34719, "smiles": "Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "score": -0.924959659576416, "best_so_far": 0.09763296693563461}
+{"call": 34720, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.6197859048843384, "best_so_far": 0.09763296693563461}
+{"call": 34721, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5482253432273865, "best_so_far": 0.09763296693563461}
+{"call": 34722, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.5865087509155273, "best_so_far": 0.09763296693563461}
+{"call": 34723, "smiles": "Cc1coc(C(=O)N2CCC[C@H]2Cc2ccc(Br)cc2)c1", "score": -1.2525588274002075, "best_so_far": 0.09763296693563461}
+{"call": 34724, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.42161715030670166, "best_so_far": 0.09763296693563461}
+{"call": 34725, "smiles": "O=C(c1coc2ccccc12)N1CCC(Cc2cccs2)CC1", "score": -1.0962417125701904, "best_so_far": 0.09763296693563461}
+{"call": 34726, "smiles": "O=C(c1cccnc1-c1ccc(F)c(F)c1)N1CCCC2CCCCC21", "score": -0.2708921432495117, "best_so_far": 0.09763296693563461}
+{"call": 34727, "smiles": "CC(C)CC(=O)N1CCN(C(=O)[C@@H]2COc3cc(F)ccc3O2)CC1", "score": -0.7784285545349121, "best_so_far": 0.09763296693563461}
+{"call": 34728, "smiles": "Cc1ccc(C(=O)N2CCC[C@@H](Cc3ccccc3)C2)c(F)c1", "score": -1.0666099786758423, "best_so_far": 0.09763296693563461}
+{"call": 34729, "smiles": "CS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1", "score": -1.1226288080215454, "best_so_far": 0.09763296693563461}
+{"call": 34730, "smiles": "Nc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8927033543586731, "best_so_far": 0.09763296693563461}
+{"call": 34731, "smiles": "Cc1cccc(C(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)c1", "score": -1.1438475847244263, "best_so_far": 0.09763296693563461}
+{"call": 34732, "smiles": "O=C(NCc1cc2cc(F)ccc2[nH]1)c1ccc(O)cc1", "score": -1.1448959112167358, "best_so_far": 0.09763296693563461}
+{"call": 34733, "smiles": "Cc1cc(CNC(=O)[C@H]2CCC(F)(F)C2)ccc1O", "score": -1.149024486541748, "best_so_far": 0.09763296693563461}
+{"call": 34734, "smiles": "Cn1cc2ccc(C(=O)NCc3ccc(F)cc3)cc2n1", "score": -1.0416699647903442, "best_so_far": 0.09763296693563461}
+{"call": 34735, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)cc1", "score": -1.3113206624984741, "best_so_far": 0.09763296693563461}
+{"call": 34736, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)no1", "score": -1.1057237386703491, "best_so_far": 0.09763296693563461}
+{"call": 34737, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)CC1)c1ccc(Cl)cc1", "score": -1.1674745082855225, "best_so_far": 0.09763296693563461}
+{"call": 34738, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9835774302482605, "best_so_far": 0.09763296693563461}
+{"call": 34739, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9190707802772522, "best_so_far": 0.09763296693563461}
+{"call": 34740, "smiles": "Fc1cc(O[C@@H]2CCC[NH+](Cc3ccccn3)C2)ccc1Br", "score": -1.1714032888412476, "best_so_far": 0.09763296693563461}
+{"call": 34741, "smiles": "O=C(NCc1ccccc1)N1CCC[C@H](CCCO)C1", "score": -1.620383620262146, "best_so_far": 0.09763296693563461}
+{"call": 34742, "smiles": "O=C(NC1CCC=CCC1)N[C@H]1CCC[C@H](CO)C1", "score": -1.6364004611968994, "best_so_far": 0.09763296693563461}
+{"call": 34743, "smiles": "CCCC[NH+]1CCC[C@@H](NC(=O)c2ccc3c(c2)OCCO3)C1", "score": -1.3022550344467163, "best_so_far": 0.09763296693563461}
+{"call": 34744, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)n1", "score": -0.9499155282974243, "best_so_far": 0.09763296693563461}
+{"call": 34745, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.9907072186470032, "best_so_far": 0.09763296693563461}
+{"call": 34746, "smiles": "C[NH+]1CCCN(C(=O)[C@H]2CCC[NH+](Cc3ccccc3)C2)CC1", "score": -1.3847579956054688, "best_so_far": 0.09763296693563461}
+{"call": 34747, "smiles": "Cc1c(C(=O)Nc2ccc(Cl)cc2Br)cnn1-c1ccccc1", "score": -0.6638985276222229, "best_so_far": 0.09763296693563461}
+{"call": 34748, "smiles": "c1ccc(N2CCN(Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0533201694488525, "best_so_far": 0.09763296693563461}
+{"call": 34749, "smiles": "O=C(Nc1ccc(-c2nccs2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.9825364351272583, "best_so_far": 0.09763296693563461}
+{"call": 34750, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cn1", "score": -1.119257926940918, "best_so_far": 0.09763296693563461}
+{"call": 34751, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0707271099090576, "best_so_far": 0.09763296693563461}
+{"call": 34752, "smiles": "[NH3+][C@@H]1C[C@@H]1C(=O)N1CCCC[C@@H]1Cc1ccc(F)c(Cl)c1", "score": -0.7183207273483276, "best_so_far": 0.09763296693563461}
+{"call": 34753, "smiles": "Cc1cc(F)ccc1C(=O)N1CCCC[C@@H]1c1ccc(F)c(F)c1", "score": -0.5125826001167297, "best_so_far": 0.09763296693563461}
+{"call": 34754, "smiles": "Cc1ccc(O)cc1C(=O)N1CCCC[C@H]1c1ccc(F)c(F)c1", "score": -0.6492406725883484, "best_so_far": 0.09763296693563461}
+{"call": 34755, "smiles": "Cc1ccc(F)cc1C(=O)N1CCCC[C@@H]1c1ccc(F)c(F)c1", "score": -0.5274757146835327, "best_so_far": 0.09763296693563461}
+{"call": 34756, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)nc2ccccc12", "score": -0.5719106793403625, "best_so_far": 0.09763296693563461}
+{"call": 34757, "smiles": "Cc1ccc2nccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2c1", "score": -0.5199528336524963, "best_so_far": 0.09763296693563461}
+{"call": 34758, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.4609943926334381, "best_so_far": 0.09763296693563461}
+{"call": 34759, "smiles": "O=C(c1ccnc2cc(F)ccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.47677716612815857, "best_so_far": 0.09763296693563461}
+{"call": 34760, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5742951035499573, "best_so_far": 0.09763296693563461}
+{"call": 34761, "smiles": "O=C(c1ccc2cc(Br)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5069006681442261, "best_so_far": 0.09763296693563461}
+{"call": 34762, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.7571535706520081, "best_so_far": 0.09763296693563461}
+{"call": 34763, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6078485250473022, "best_so_far": 0.09763296693563461}
+{"call": 34764, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7659528851509094, "best_so_far": 0.09763296693563461}
+{"call": 34765, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4085809588432312, "best_so_far": 0.09763296693563461}
+{"call": 34766, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8323335647583008, "best_so_far": 0.09763296693563461}
+{"call": 34767, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.317767471075058, "best_so_far": 0.09763296693563461}
+{"call": 34768, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6142004728317261, "best_so_far": 0.09763296693563461}
+{"call": 34769, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(O)cc4)CC3)c2n1", "score": -0.6043545603752136, "best_so_far": 0.09763296693563461}
+{"call": 34770, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608517289161682, "best_so_far": 0.09763296693563461}
+{"call": 34771, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4647585451602936, "best_so_far": 0.09763296693563461}
+{"call": 34772, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nn2)c(C)c1", "score": -0.9439398050308228, "best_so_far": 0.09763296693563461}
+{"call": 34773, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1ccc([O-])cc1", "score": -1.1618882417678833, "best_so_far": 0.09763296693563461}
+{"call": 34774, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cccc(Cl)c1Cl", "score": -0.789814829826355, "best_so_far": 0.09763296693563461}
+{"call": 34775, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(Cl)c1", "score": -1.076890230178833, "best_so_far": 0.09763296693563461}
+{"call": 34776, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCOc4ccccc43)CC2)cc1", "score": -0.757182240486145, "best_so_far": 0.09763296693563461}
+{"call": 34777, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1", "score": -0.7980762124061584, "best_so_far": 0.09763296693563461}
+{"call": 34778, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCc4ccccc43)CC2)cc1", "score": -0.6502602100372314, "best_so_far": 0.09763296693563461}
+{"call": 34779, "smiles": "CC(C)C(O)=NCC(=O)N1CCN(C(=O)c2cccc(Br)c2)CC1", "score": -0.881589949131012, "best_so_far": 0.09763296693563461}
+{"call": 34780, "smiles": "O=C(Nc1ccc(F)nc1)[C@@H]1CCCN(c2ccccc2Cl)C1", "score": -0.8831844329833984, "best_so_far": 0.09763296693563461}
+{"call": 34781, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3F)C2)cc1", "score": -1.0434510707855225, "best_so_far": 0.09763296693563461}
+{"call": 34782, "smiles": "Cc1ncccc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9871679544448853, "best_so_far": 0.09763296693563461}
+{"call": 34783, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0084680318832397, "best_so_far": 0.09763296693563461}
+{"call": 34784, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.611131489276886, "best_so_far": 0.09763296693563461}
+{"call": 34785, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40008315443992615, "best_so_far": 0.09763296693563461}
+{"call": 34786, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4742029011249542, "best_so_far": 0.09763296693563461}
+{"call": 34787, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.561190664768219, "best_so_far": 0.09763296693563461}
+{"call": 34788, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4979850649833679, "best_so_far": 0.09763296693563461}
+{"call": 34789, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)nc4c3)CC2)cc1", "score": -0.591619074344635, "best_so_far": 0.09763296693563461}
+{"call": 34790, "smiles": "O=C(c1ccc2ccc(Cl)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5195346474647522, "best_so_far": 0.09763296693563461}
+{"call": 34791, "smiles": "O=C(c1ccc2cccc(F)c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.47964853048324585, "best_so_far": 0.09763296693563461}
+{"call": 34792, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.458467572927475, "best_so_far": 0.09763296693563461}
+{"call": 34793, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45845863223075867, "best_so_far": 0.09763296693563461}
+{"call": 34794, "smiles": "O=C(c1cc(Br)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2690095603466034, "best_so_far": 0.09763296693563461}
+{"call": 34795, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846858620643616, "best_so_far": 0.09763296693563461}
+{"call": 34796, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5328829884529114, "best_so_far": 0.09763296693563461}
+{"call": 34797, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4724311828613281, "best_so_far": 0.09763296693563461}
+{"call": 34798, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.45969706773757935, "best_so_far": 0.09763296693563461}
+{"call": 34799, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.47985202074050903, "best_so_far": 0.09763296693563461}
+{"call": 34800, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5271217823028564, "best_so_far": 0.09763296693563461}
+{"call": 34801, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5765827298164368, "best_so_far": 0.09763296693563461}
+{"call": 34802, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5016788840293884, "best_so_far": 0.09763296693563461}
+{"call": 34803, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5729476809501648, "best_so_far": 0.09763296693563461}
+{"call": 34804, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccnc4cc(F)ccc34)CC2)cc1", "score": -0.6146422028541565, "best_so_far": 0.09763296693563461}
+{"call": 34805, "smiles": "O=C(c1cc[nH+]c2c(Br)cccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43980029225349426, "best_so_far": 0.09763296693563461}
+{"call": 34806, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccnc4c(F)cccc34)CC2)cc1", "score": -0.5494371056556702, "best_so_far": 0.09763296693563461}
+{"call": 34807, "smiles": "Cc1cccc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc[nH+]c12", "score": -0.586769700050354, "best_so_far": 0.09763296693563461}
+{"call": 34808, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.461323082447052, "best_so_far": 0.09763296693563461}
+{"call": 34809, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5625255703926086, "best_so_far": 0.09763296693563461}
+{"call": 34810, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5740587115287781, "best_so_far": 0.09763296693563461}
+{"call": 34811, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5481407046318054, "best_so_far": 0.09763296693563461}
+{"call": 34812, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCCC[C@H]1c1ccc(F)c(F)c1", "score": -0.29678621888160706, "best_so_far": 0.09763296693563461}
+{"call": 34813, "smiles": "Nc1cc(O)ccc1C(=O)N1CCCC[C@@H]1c1ccc(F)c(F)c1", "score": -0.5214681625366211, "best_so_far": 0.09763296693563461}
+{"call": 34814, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCCC[C@H]1c1ccc(F)c(F)c1", "score": -0.3911319971084595, "best_so_far": 0.09763296693563461}
+{"call": 34815, "smiles": "Cc1ccc(C(=O)N2CCCC[C@@H]2c2ccc(F)c(F)c2)c(O)c1", "score": -0.6593731045722961, "best_so_far": 0.09763296693563461}
+{"call": 34816, "smiles": "O=C(c1cc(Br)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.35976624488830566, "best_so_far": 0.09763296693563461}
+{"call": 34817, "smiles": "O=C(c1cc(Br)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3597664535045624, "best_so_far": 0.09763296693563461}
+{"call": 34818, "smiles": "O=C(c1cc(Br)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2647281289100647, "best_so_far": 0.09763296693563461}
+{"call": 34819, "smiles": "O=C(c1cc(Br)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2690049707889557, "best_so_far": 0.09763296693563461}
+{"call": 34820, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCCC[C@H]1c1ccc(F)c(F)c1", "score": -0.3897564113140106, "best_so_far": 0.09763296693563461}
+{"call": 34821, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCCC[C@H]1c1ccc(F)c(F)c1", "score": -0.3805842399597168, "best_so_far": 0.09763296693563461}
+{"call": 34822, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCCC[C@H]1c1ccc(F)c(F)c1", "score": -0.2958534359931946, "best_so_far": 0.09763296693563461}
+{"call": 34823, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCCC[C@H]1c1ccc(F)c(F)c1", "score": -0.30066877603530884, "best_so_far": 0.09763296693563461}
+{"call": 34824, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCCC[C@H]1c1ccc(F)c(F)c1", "score": -0.3920656740665436, "best_so_far": 0.09763296693563461}
+{"call": 34825, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCCC[C@H]1c1ccc(F)c(F)c1", "score": -0.28860634565353394, "best_so_far": 0.09763296693563461}
+{"call": 34826, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCCC[C@H]1c1ccc(F)c(F)c1", "score": -0.359470397233963, "best_so_far": 0.09763296693563461}
+{"call": 34827, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCCC[C@H]1c1ccc(F)c(F)c1", "score": -0.39303508400917053, "best_so_far": 0.09763296693563461}
+{"call": 34828, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3924100399017334, "best_so_far": 0.09763296693563461}
+{"call": 34829, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3924019932746887, "best_so_far": 0.09763296693563461}
+{"call": 34830, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37902265787124634, "best_so_far": 0.09763296693563461}
+{"call": 34831, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40147408843040466, "best_so_far": 0.09763296693563461}
+{"call": 34832, "smiles": "O=C(c1cc[nH+]c2c(Br)cccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43979358673095703, "best_so_far": 0.09763296693563461}
+{"call": 34833, "smiles": "O=C(c1cc[nH+]c2c(Br)cccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4282364845275879, "best_so_far": 0.09763296693563461}
+{"call": 34834, "smiles": "O=C(c1cc[nH+]c2c(Br)cccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4397876262664795, "best_so_far": 0.09763296693563461}
+{"call": 34835, "smiles": "O=C(c1cc[nH+]c2c(Br)cccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43981248140335083, "best_so_far": 0.09763296693563461}
+{"call": 34836, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45917007327079773, "best_so_far": 0.09763296693563461}
+{"call": 34837, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46083980798721313, "best_so_far": 0.09763296693563461}
+{"call": 34838, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46085935831069946, "best_so_far": 0.09763296693563461}
+{"call": 34839, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46083125472068787, "best_so_far": 0.09763296693563461}
+{"call": 34840, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46083226799964905, "best_so_far": 0.09763296693563461}
+{"call": 34841, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.548916757106781, "best_so_far": 0.09763296693563461}
+{"call": 34842, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608442485332489, "best_so_far": 0.09763296693563461}
+{"call": 34843, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584577679634094, "best_so_far": 0.09763296693563461}
+{"call": 34844, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45853564143180847, "best_so_far": 0.09763296693563461}
+{"call": 34845, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584676921367645, "best_so_far": 0.09763296693563461}
+{"call": 34846, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608500003814697, "best_so_far": 0.09763296693563461}
+{"call": 34847, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084064245224, "best_so_far": 0.09763296693563461}
+{"call": 34848, "smiles": "Cc1ccc(N2CCC(COc3ccc(O)cc3)CC2)cc1", "score": -1.4631953239440918, "best_so_far": 0.09763296693563461}
+{"call": 34849, "smiles": "NC1=C(C(=O)Oc2ccc(F)cc2)CCN(C(O)=NC2CCCCC2)CC1", "score": -0.7514400482177734, "best_so_far": 0.09763296693563461}
+{"call": 34850, "smiles": "Cn1ccnc1[C@H]1CCC[NH+](CC(=O)Nc2ccccc2Cl)C1", "score": -0.9443047046661377, "best_so_far": 0.09763296693563461}
+{"call": 34851, "smiles": "Cc1ccc([C@H]2CCC[C@@H]2NC(=O)c2cc(C)on2)cc1", "score": -1.168834924697876, "best_so_far": 0.09763296693563461}
+{"call": 34852, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(O)c3)C2)cc1", "score": -1.2939022779464722, "best_so_far": 0.09763296693563461}
+{"call": 34853, "smiles": "Cc1cccnc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9395273327827454, "best_so_far": 0.09763296693563461}
+{"call": 34854, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cc1", "score": -1.299129843711853, "best_so_far": 0.09763296693563461}
+{"call": 34855, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2247735261917114, "best_so_far": 0.09763296693563461}
+{"call": 34856, "smiles": "O=CN1CC[NH+](Cc2ccccc2)CC1", "score": -1.798385739326477, "best_so_far": 0.09763296693563461}
+{"call": 34857, "smiles": "O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)CC1", "score": -1.1128545999526978, "best_so_far": 0.09763296693563461}
+{"call": 34858, "smiles": "O=C(NC1CCCCCC1)[C@@H]1CCO[C@@H](c2ccc(Br)cc2)C1", "score": -1.2053455114364624, "best_so_far": 0.09763296693563461}
+{"call": 34859, "smiles": "CC1CC(C)CN(C(=O)NCC(O)Cc2ccccc2)C1", "score": -1.5121607780456543, "best_so_far": 0.09763296693563461}
+{"call": 34860, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8960906863212585, "best_so_far": 0.09763296693563461}
+{"call": 34861, "smiles": "Cc1ncccc1C(=O)N1CC[NH+](Cc2cccc(O)c2)CC1", "score": -1.0825326442718506, "best_so_far": 0.09763296693563461}
+{"call": 34862, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -1.0040442943572998, "best_so_far": 0.09763296693563461}
+{"call": 34863, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1498510837554932, "best_so_far": 0.09763296693563461}
+{"call": 34864, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Br)c2)n[nH]1", "score": -0.8653347492218018, "best_so_far": 0.09763296693563461}
+{"call": 34865, "smiles": "Cc1ccc(CCC(=O)NCCc2ccc(O)cc2)cc1", "score": -1.563942313194275, "best_so_far": 0.09763296693563461}
+{"call": 34866, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.350439429283142, "best_so_far": 0.09763296693563461}
+{"call": 34867, "smiles": "Nc1ccc(NC(=O)C2(c3ccc(F)cc3)COC2)cc1", "score": -1.5288631916046143, "best_so_far": 0.09763296693563461}
+{"call": 34868, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCC[C@@H]1O", "score": -0.9767996072769165, "best_so_far": 0.09763296693563461}
+{"call": 34869, "smiles": "O=C(COc1ccccc1Cl)N1CCC[C@H](c2ccccc2)C1", "score": -1.210416316986084, "best_so_far": 0.09763296693563461}
+{"call": 34870, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.2272124290466309, "best_so_far": 0.09763296693563461}
+{"call": 34871, "smiles": "O=C(NCCC1CCCCC1)N1CCOCC2(CCOCC2)C1", "score": -1.6158795356750488, "best_so_far": 0.09763296693563461}
+{"call": 34872, "smiles": "CC[NH+]1CCCC[C@@H]1C(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.87396240234375, "best_so_far": 0.09763296693563461}
+{"call": 34873, "smiles": "Cc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.391185998916626, "best_so_far": 0.09763296693563461}
+{"call": 34874, "smiles": "[NH3+][C@H]1CCC[C@@H](NC(=O)NC2CCC3(CCCO3)CC2)C1", "score": -1.539995551109314, "best_so_far": 0.09763296693563461}
+{"call": 34875, "smiles": "Oc1ccc(N2CCC(NCc3ccc(F)cc3)CC2)cc1", "score": -1.4149185419082642, "best_so_far": 0.09763296693563461}
+{"call": 34876, "smiles": "O=C(CCCc1ccccc1)Nc1cnn(-c2ccccc2)c1", "score": -1.5671106576919556, "best_so_far": 0.09763296693563461}
+{"call": 34877, "smiles": "Oc1ccc(OCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.4658056497573853, "best_so_far": 0.09763296693563461}
+{"call": 34878, "smiles": "COc1ccc(C(=O)N[C@@H]2CC[NH+](CCCF)C2)cc1", "score": -1.5580823421478271, "best_so_far": 0.09763296693563461}
+{"call": 34879, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)cc2)CC1", "score": -1.2177796363830566, "best_so_far": 0.09763296693563461}
+{"call": 34880, "smiles": "Nc1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1", "score": -1.3078417778015137, "best_so_far": 0.09763296693563461}
+{"call": 34881, "smiles": "O=C(c1ccccc1Cl)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0083389282226562, "best_so_far": 0.09763296693563461}
+{"call": 34882, "smiles": "Oc1ccc(C[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "score": -1.4998277425765991, "best_so_far": 0.09763296693563461}
+{"call": 34883, "smiles": "CC1(C)CCC2CN(C(=O)COc3ccc(F)cc3)CCCC2O1", "score": -1.1732900142669678, "best_so_far": 0.09763296693563461}
+{"call": 34884, "smiles": "O=C(N[C@H]1CCO[C@H](C2CCOCC2)C1)c1ccc(F)cc1Cl", "score": -0.9998278617858887, "best_so_far": 0.09763296693563461}
+{"call": 34885, "smiles": "C[NH+]1CCC[C@@H]1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.0204864740371704, "best_so_far": 0.09763296693563461}
+{"call": 34886, "smiles": "Cc1cc(C(=O)NC2(c3cccc(Cl)c3)CCCC2)cs1", "score": -1.1537007093429565, "best_so_far": 0.09763296693563461}
+{"call": 34887, "smiles": "C[C@@H]1CC(NC(=O)N2CCC[C@H]2C2CCCC2)C[C@@H](C)O1", "score": -1.2560322284698486, "best_so_far": 0.09763296693563461}
+{"call": 34888, "smiles": "COC1CCN(C(=O)[C@@H]2CCCC[C@@H]2c2ccc(F)cc2)CC1", "score": -0.9982249736785889, "best_so_far": 0.09763296693563461}
+{"call": 34889, "smiles": "O=C([C@@H]1CCCN1C(=O)[O-])N1CCC(c2ccccc2)CC1", "score": -1.2867602109909058, "best_so_far": 0.09763296693563461}
+{"call": 34890, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCC(N2CCCC2=O)CC1", "score": -0.6321590542793274, "best_so_far": 0.09763296693563461}
+{"call": 34891, "smiles": "[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.8134201169013977, "best_so_far": 0.09763296693563461}
+{"call": 34892, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.211001992225647, "best_so_far": 0.09763296693563461}
+{"call": 34893, "smiles": "Cn1cc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)cn1", "score": -1.0980770587921143, "best_so_far": 0.09763296693563461}
+{"call": 34894, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0502305030822754, "best_so_far": 0.09763296693563461}
+{"call": 34895, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9766142964363098, "best_so_far": 0.09763296693563461}
+{"call": 34896, "smiles": "Cn1ccc(NC(=O)c2csc(-c3ccc(F)cc3)n2)n1", "score": -1.0045405626296997, "best_so_far": 0.09763296693563461}
+{"call": 34897, "smiles": "CC1CCN(c2ccc(C(=O)N[C@H]3CCCC[C@H]3[NH3+])cc2)CC1", "score": -1.0106037855148315, "best_so_far": 0.09763296693563461}
+{"call": 34898, "smiles": "Cc1cccc(NC(=O)c2ccc(N3CCCC3=O)cc2)c1", "score": -1.3734023571014404, "best_so_far": 0.09763296693563461}
+{"call": 34899, "smiles": "CC1CCN(C(=O)c2ccc(OC(C)(C)C)cc2)C(C)C1", "score": -1.208478569984436, "best_so_far": 0.09763296693563461}
+{"call": 34900, "smiles": "CC(C)(C)C1CCN(C(=O)C(=O)NC2CCCC2)CC1", "score": -1.2323567867279053, "best_so_far": 0.09763296693563461}
+{"call": 34901, "smiles": "O=C(C[NH+]1CC[C@H]2CCCC[C@H]2C1)NCCCC1CCOCC1", "score": -1.4816135168075562, "best_so_far": 0.09763296693563461}
+{"call": 34902, "smiles": "Cn1ccnc1C1CC[NH+](CC(=O)Nc2ccccc2O)CC1", "score": -1.1347914934158325, "best_so_far": 0.09763296693563461}
+{"call": 34903, "smiles": "C[C@H]1CCC[C@H](NC(=O)C[NH+]2CCC[C@H](C(=O)[O-])C2)C1", "score": -1.4063447713851929, "best_so_far": 0.09763296693563461}
+{"call": 34904, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8802534937858582, "best_so_far": 0.09763296693563461}
+{"call": 34905, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.2600033283233643, "best_so_far": 0.09763296693563461}
+{"call": 34906, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2Cc2cccc(Br)c2)no1", "score": -1.033294439315796, "best_so_far": 0.09763296693563461}
+{"call": 34907, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9765977263450623, "best_so_far": 0.09763296693563461}
+{"call": 34908, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5173017978668213, "best_so_far": 0.09763296693563461}
+{"call": 34909, "smiles": "Cc1ccc(C(=O)NC[C@@](C)(O)c2ccc(F)cc2)cc1", "score": -1.4580823183059692, "best_so_far": 0.09763296693563461}
+{"call": 34910, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0814831256866455, "best_so_far": 0.09763296693563461}
+{"call": 34911, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4493107795715332, "best_so_far": 0.09763296693563461}
+{"call": 34912, "smiles": "COc1ccc(C(=O)N2CCC([NH+]3CCCCC3)CC2)cc1N", "score": -1.0028419494628906, "best_so_far": 0.09763296693563461}
+{"call": 34913, "smiles": "CC1(C)Cc2cc(C(=O)N3CCC([NH+]4CCCC4)CC3)ccc2O1", "score": -0.9706711769104004, "best_so_far": 0.09763296693563461}
+{"call": 34914, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)c(C)n1", "score": -0.9170323610305786, "best_so_far": 0.09763296693563461}
+{"call": 34915, "smiles": "Cc1ccc(C(=O)N2CCC([NH+](C)C3CCCCC3)CC2)cn1", "score": -0.9383124113082886, "best_so_far": 0.09763296693563461}
+{"call": 34916, "smiles": "CC[NH+]1CCCC[C@H]1C(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8657292723655701, "best_so_far": 0.09763296693563461}
+{"call": 34917, "smiles": "CC[NH+]1CCCC[C@@H]1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9439874887466431, "best_so_far": 0.09763296693563461}
+{"call": 34918, "smiles": "[NH3+]C[C@@H]1CCCC[C@H]1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9957045316696167, "best_so_far": 0.09763296693563461}
+{"call": 34919, "smiles": "[NH3+]CC1CCN(C(=O)[C@@H]2CCCC[C@H]2c2ccc(F)cc2)CC1", "score": -1.0098528861999512, "best_so_far": 0.09763296693563461}
+{"call": 34920, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9040230512619019, "best_so_far": 0.09763296693563461}
+{"call": 34921, "smiles": "Cc1cccc([C@H]2CN(C(=O)Nc3ncccc3C)CCO2)c1", "score": -1.113905429840088, "best_so_far": 0.09763296693563461}
+{"call": 34922, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2cccc(F)c2)CC1", "score": -0.8957504630088806, "best_so_far": 0.09763296693563461}
+{"call": 34923, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -1.0425447225570679, "best_so_far": 0.09763296693563461}
+{"call": 34924, "smiles": "Cc1cccc(N2CC[C@@H](NC(=O)[C@H]3CC[C@H](F)C3)C2)c1", "score": -1.1035027503967285, "best_so_far": 0.09763296693563461}
+{"call": 34925, "smiles": "Nc1cccnc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8141711950302124, "best_so_far": 0.09763296693563461}
+{"call": 34926, "smiles": "Cn1ccc(NC(=O)[C@@H]2CCN(c3cccc(Cl)c3)C2)n1", "score": -1.1057590246200562, "best_so_far": 0.09763296693563461}
+{"call": 34927, "smiles": "Cc1cccc(CNC(=O)N2CCC3(CC[NH2+]CC3)C2)c1", "score": -1.5414409637451172, "best_so_far": 0.09763296693563461}
+{"call": 34928, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.1416996717453003, "best_so_far": 0.09763296693563461}
+{"call": 34929, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.147099256515503, "best_so_far": 0.09763296693563461}
+{"call": 34930, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9350663423538208, "best_so_far": 0.09763296693563461}
+{"call": 34931, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0623524188995361, "best_so_far": 0.09763296693563461}
+{"call": 34932, "smiles": "O=C([C@H]1CCCC[C@H]1c1ccc(Cl)cc1)N1CCC(CO)CC1", "score": -0.9094481468200684, "best_so_far": 0.09763296693563461}
+{"call": 34933, "smiles": "COC1CCN(C(=O)[C@@H]2CCCC[C@H]2c2ccc(F)cc2)CC1", "score": -1.094584584236145, "best_so_far": 0.09763296693563461}
+{"call": 34934, "smiles": "CC[C@@H]1CCCC[C@@H]1C(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8227522969245911, "best_so_far": 0.09763296693563461}
+{"call": 34935, "smiles": "CC[NH+]1CCCC[C@@H]1C(=O)N1CCC(c2ccc(C)cc2)CC1", "score": -1.018973469734192, "best_so_far": 0.09763296693563461}
+{"call": 34936, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](C3CCOCC3)C2)c(C)c1", "score": -1.2268106937408447, "best_so_far": 0.09763296693563461}
+{"call": 34937, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCO[C@@H](C3CCOCC3)C2)c(F)c1", "score": -1.0944467782974243, "best_so_far": 0.09763296693563461}
+{"call": 34938, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCO[C@H](C2CCOCC2)C1", "score": -1.2786061763763428, "best_so_far": 0.09763296693563461}
+{"call": 34939, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(O)c1", "score": -1.1611977815628052, "best_so_far": 0.09763296693563461}
+{"call": 34940, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9959741830825806, "best_so_far": 0.09763296693563461}
+{"call": 34941, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)n[nH]1", "score": -0.7424144744873047, "best_so_far": 0.09763296693563461}
+{"call": 34942, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.1794850826263428, "best_so_far": 0.09763296693563461}
+{"call": 34943, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "score": -1.0432868003845215, "best_so_far": 0.09763296693563461}
+{"call": 34944, "smiles": "Cc1cc(C(=O)Nc2ncc(-c3ccc(F)cc3)s2)n[nH]1", "score": -0.8253656029701233, "best_so_far": 0.09763296693563461}
+{"call": 34945, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cc(C)cs3)s2)cc1", "score": -0.8554731011390686, "best_so_far": 0.09763296693563461}
+{"call": 34946, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "score": -0.7893378138542175, "best_so_far": 0.09763296693563461}
+{"call": 34947, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)no1", "score": -0.9486771821975708, "best_so_far": 0.09763296693563461}
+{"call": 34948, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7956299185752869, "best_so_far": 0.09763296693563461}
+{"call": 34949, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7933768033981323, "best_so_far": 0.09763296693563461}
+{"call": 34950, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8536401987075806, "best_so_far": 0.09763296693563461}
+{"call": 34951, "smiles": "O=C(Nc1cccnc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.8747854828834534, "best_so_far": 0.09763296693563461}
+{"call": 34952, "smiles": "CC[NH+]1CCCC[C@H]1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9365657567977905, "best_so_far": 0.09763296693563461}
+{"call": 34953, "smiles": "CC[C@@H]1CCCC[C@@H]1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.907199501991272, "best_so_far": 0.09763296693563461}
+{"call": 34954, "smiles": "CC[NH+]1CCCC[C@H]1C(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9439117312431335, "best_so_far": 0.09763296693563461}
+{"call": 34955, "smiles": "CC[NH+]1CCCC[C@H]1C(=O)N1CCC(c2ccc(O)cc2)CC1", "score": -1.060040831565857, "best_so_far": 0.09763296693563461}
+{"call": 34956, "smiles": "CCC1CCN(C(=O)[C@@H]2CCCCC2c2ccc(F)cc2)CC1", "score": -0.9840566515922546, "best_so_far": 0.09763296693563461}
+{"call": 34957, "smiles": "CCC1CCN(C(=O)[C@@H]2CCCCN2c2ccc(Cl)cc2)CC1", "score": -0.9167459607124329, "best_so_far": 0.09763296693563461}
+{"call": 34958, "smiles": "CCC1CCN(C(=O)[C@@H]2CCCC[C@@H]2c2ccc(Cl)cc2)CC1", "score": -0.9117016792297363, "best_so_far": 0.09763296693563461}
+{"call": 34959, "smiles": "CC[C@@H]1CCCC[C@H]1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8942548632621765, "best_so_far": 0.09763296693563461}
+{"call": 34960, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.954003632068634, "best_so_far": 0.09763296693563461}
+{"call": 34961, "smiles": "O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2Cl)CC1", "score": -0.915619969367981, "best_so_far": 0.09763296693563461}
+{"call": 34962, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -1.0559067726135254, "best_so_far": 0.09763296693563461}
+{"call": 34963, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9158098697662354, "best_so_far": 0.09763296693563461}
+{"call": 34964, "smiles": "O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9260755181312561, "best_so_far": 0.09763296693563461}
+{"call": 34965, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8498736023902893, "best_so_far": 0.09763296693563461}
+{"call": 34966, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(F)c2)CC1", "score": -0.915501058101654, "best_so_far": 0.09763296693563461}
+{"call": 34967, "smiles": "Cc1cccc(N2CCN(C(=O)Nc3ccccc3C)CC2)c1", "score": -1.1313186883926392, "best_so_far": 0.09763296693563461}
+{"call": 34968, "smiles": "[NH3+]CC1CCN(C(=O)[C@H]2CCCC[C@H]2c2ccc(F)cc2)CC1", "score": -1.0001150369644165, "best_so_far": 0.09763296693563461}
+{"call": 34969, "smiles": "[NH3+]CC1CCN(C(=O)[C@@H]2CCCC[C@H]2c2ccc(F)cc2)CC1", "score": -0.9962711334228516, "best_so_far": 0.09763296693563461}
+{"call": 34970, "smiles": "[NH3+]CC1CCN(C(=O)[C@@H]2CCCC[C@H]2c2ccc(F)cc2)CC1", "score": -1.0081028938293457, "best_so_far": 0.09763296693563461}
+{"call": 34971, "smiles": "[NH3+]CC1CCN(C(=O)[C@@H]2CCCC[C@H]2c2ccc(Cl)cc2)CC1", "score": -0.922936201095581, "best_so_far": 0.09763296693563461}
+{"call": 34972, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)c(Cl)c1", "score": -0.9199070334434509, "best_so_far": 0.09763296693563461}
+{"call": 34973, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCC(CN2CCCCC2)CC1", "score": -0.9790673851966858, "best_so_far": 0.09763296693563461}
+{"call": 34974, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)c(F)c1", "score": -0.9916538596153259, "best_so_far": 0.09763296693563461}
+{"call": 34975, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)c(F)c1", "score": -0.987619161605835, "best_so_far": 0.09763296693563461}
+{"call": 34976, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "score": -0.7628962993621826, "best_so_far": 0.09763296693563461}
+{"call": 34977, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "score": -0.8831040263175964, "best_so_far": 0.09763296693563461}
+{"call": 34978, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "score": -0.7844787240028381, "best_so_far": 0.09763296693563461}
+{"call": 34979, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "score": -0.8844904899597168, "best_so_far": 0.09763296693563461}
+{"call": 34980, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7956281304359436, "best_so_far": 0.09763296693563461}
+{"call": 34981, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7956255674362183, "best_so_far": 0.09763296693563461}
+{"call": 34982, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7897008657455444, "best_so_far": 0.09763296693563461}
+{"call": 34983, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7956255674362183, "best_so_far": 0.09763296693563461}
+{"call": 34984, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7817244529724121, "best_so_far": 0.09763296693563461}
+{"call": 34985, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7883529663085938, "best_so_far": 0.09763296693563461}
+{"call": 34986, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7998053431510925, "best_so_far": 0.09763296693563461}
+{"call": 34987, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7843077778816223, "best_so_far": 0.09763296693563461}
+{"call": 34988, "smiles": "Cc1cc(C(=O)Nc2ncc(-c3ccc(F)cc3)s2)n[nH]1", "score": -0.9210138916969299, "best_so_far": 0.09763296693563461}
+{"call": 34989, "smiles": "Cc1cc(C(=O)Nc2ncc(-c3ccc(F)cc3)s2)n[nH]1", "score": -0.825385570526123, "best_so_far": 0.09763296693563461}
+{"call": 34990, "smiles": "Cc1cc(C(=O)Nc2ncc(-c3ccc(F)cc3)s2)n[nH]1", "score": -0.8085794448852539, "best_so_far": 0.09763296693563461}
+{"call": 34991, "smiles": "Cc1cc(C(=O)Nc2ncc(-c3ccc(F)cc3)s2)n[nH]1", "score": -0.9210076928138733, "best_so_far": 0.09763296693563461}
+{"call": 34992, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8522670865058899, "best_so_far": 0.09763296693563461}
+{"call": 34993, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8215433359146118, "best_so_far": 0.09763296693563461}
+{"call": 34994, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8472055792808533, "best_so_far": 0.09763296693563461}
+{"call": 34995, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8472082614898682, "best_so_far": 0.09763296693563461}
+{"call": 34996, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8625777363777161, "best_so_far": 0.09763296693563461}
+{"call": 34997, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8536382913589478, "best_so_far": 0.09763296693563461}
+{"call": 34998, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8536409735679626, "best_so_far": 0.09763296693563461}
+{"call": 34999, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.850123941898346, "best_so_far": 0.09763296693563461}
+{"call": 35000, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cc(C)cs3)s2)cc1", "score": -0.85593181848526, "best_so_far": 0.09763296693563461}
+{"call": 35001, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cc(C)cs3)s2)cc1", "score": -0.8524534702301025, "best_so_far": 0.09763296693563461}
+{"call": 35002, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cc(C)cs3)s2)cc1", "score": -0.8559010028839111, "best_so_far": 0.09763296693563461}
+{"call": 35003, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cc(C)cs3)s2)cc1", "score": -0.8554738163948059, "best_so_far": 0.09763296693563461}
+{"call": 35004, "smiles": "O=C(Nc1cccnc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.8841893076896667, "best_so_far": 0.09763296693563461}
+{"call": 35005, "smiles": "O=C(Nc1cccnc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.8871839046478271, "best_so_far": 0.09763296693563461}
+{"call": 35006, "smiles": "O=C(Nc1cccnc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.8838500380516052, "best_so_far": 0.09763296693563461}
+{"call": 35007, "smiles": "O=C(Nc1cccnc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.8871691226959229, "best_so_far": 0.09763296693563461}
+{"call": 35008, "smiles": "Nc1ccc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)c2ncccc12", "score": -0.39441370964050293, "best_so_far": 0.09763296693563461}
+{"call": 35009, "smiles": "C[C@H]1C[NH+](C)CCN1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1824308633804321, "best_so_far": 0.09763296693563461}
+{"call": 35010, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1O", "score": -0.988818347454071, "best_so_far": 0.09763296693563461}
+{"call": 35011, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.357285976409912, "best_so_far": 0.09763296693563461}
+{"call": 35012, "smiles": "c1cc(-c2nn[n-]n2)ccc1CN1CCN(C2CCCCC2)CC1", "score": -0.9535813927650452, "best_so_far": 0.09763296693563461}
+{"call": 35013, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7894425392150879, "best_so_far": 0.09763296693563461}
+{"call": 35014, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.1539517641067505, "best_so_far": 0.09763296693563461}
+{"call": 35015, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0741623640060425, "best_so_far": 0.09763296693563461}
+{"call": 35016, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCC2CCCCO2)CC1", "score": -1.3305245637893677, "best_so_far": 0.09763296693563461}
+{"call": 35017, "smiles": "O=C(Cc1cccc(Br)c1)NC[C@@H](O)Cc1ccccc1", "score": -1.488131046295166, "best_so_far": 0.09763296693563461}
+{"call": 35018, "smiles": "Cc1ccccc1CC(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.4260213375091553, "best_so_far": 0.09763296693563461}
+{"call": 35019, "smiles": "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "score": -1.103785514831543, "best_so_far": 0.09763296693563461}
+{"call": 35020, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0568454265594482, "best_so_far": 0.09763296693563461}
+{"call": 35021, "smiles": "Cc1cccc(CC(=O)NCc2nc3ccccc3o2)c1", "score": -1.4072633981704712, "best_so_far": 0.09763296693563461}
+{"call": 35022, "smiles": "CC(C)CNc1ccccc1CC(=O)N1CC[NH+](C)CC1", "score": -1.335924506187439, "best_so_far": 0.09763296693563461}
+{"call": 35023, "smiles": "c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCC(N2CCOCC2)CC1", "score": -1.1575157642364502, "best_so_far": 0.09763296693563461}
+{"call": 35024, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)co1", "score": -1.1127628087997437, "best_so_far": 0.09763296693563461}
+{"call": 35025, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8272160291671753, "best_so_far": 0.09763296693563461}
+{"call": 35026, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.3481858968734741, "best_so_far": 0.09763296693563461}
+{"call": 35027, "smiles": "O=C(NC[C@H](O)Cc1ccccc1)c1ccnc2ccccc12", "score": -1.248968482017517, "best_so_far": 0.09763296693563461}
+{"call": 35028, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2146188020706177, "best_so_far": 0.09763296693563461}
+{"call": 35029, "smiles": "CC[NH+]1CCN(C(=O)CCOCc2ccccc2)CC1", "score": -1.634982943534851, "best_so_far": 0.09763296693563461}
+{"call": 35030, "smiles": "C[C@@H]1C[NH+](Cc2cccc(F)c2)CCN1Cc1ccccc1", "score": -1.3570568561553955, "best_so_far": 0.09763296693563461}
+{"call": 35031, "smiles": "Cc1ccc([C@H]2OCC[C@H]2NC(=O)c2cnn(C)c2)cc1", "score": -1.3809814453125, "best_so_far": 0.09763296693563461}
+{"call": 35032, "smiles": "Cc1c(NC(=O)c2ccc(F)cc2O)cnn1-c1ccccc1", "score": -0.9457471966743469, "best_so_far": 0.09763296693563461}
+{"call": 35033, "smiles": "C[NH+]1CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1", "score": -1.3541029691696167, "best_so_far": 0.09763296693563461}
+{"call": 35034, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1951574087142944, "best_so_far": 0.09763296693563461}
+{"call": 35035, "smiles": "CCc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)cc1", "score": -1.2507233619689941, "best_so_far": 0.09763296693563461}
+{"call": 35036, "smiles": "C[NH+]1CCC[C@H](CNC(=O)N2CCCC[C@H]2C2CCOCC2)C1", "score": -1.2726073265075684, "best_so_far": 0.09763296693563461}
+{"call": 35037, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2035661935806274, "best_so_far": 0.09763296693563461}
+{"call": 35038, "smiles": "Cc1ccc(C(=O)N2CCC(C(O)=NCc3ccccc3)CC2)cc1", "score": -1.1481791734695435, "best_so_far": 0.09763296693563461}
+{"call": 35039, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Br)cc3)on2)no1", "score": -1.0845292806625366, "best_so_far": 0.09763296693563461}
+{"call": 35040, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1Cl", "score": -0.8237070441246033, "best_so_far": 0.09763296693563461}
+{"call": 35041, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9595786929130554, "best_so_far": 0.09763296693563461}
+{"call": 35042, "smiles": "Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0208925008773804, "best_so_far": 0.09763296693563461}
+{"call": 35043, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3ccccc3)C2)cc1", "score": -1.1582741737365723, "best_so_far": 0.09763296693563461}
+{"call": 35044, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.2055691480636597, "best_so_far": 0.09763296693563461}
+{"call": 35045, "smiles": "C[C@H](O)C[NH+]1CCC(C)(NC(=O)c2ccc(Cl)nc2)CC1", "score": -1.314219355583191, "best_so_far": 0.09763296693563461}
+{"call": 35046, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210546910762787, "best_so_far": 0.09763296693563461}
+{"call": 35047, "smiles": "CN1CCC(c2cccc(C(=O)NC3CCCNCC3)c2)CC1", "score": -1.187453269958496, "best_so_far": 0.09763296693563461}
+{"call": 35048, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)nn1", "score": -0.8802773356437683, "best_so_far": 0.09763296693563461}
+{"call": 35049, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0439680814743042, "best_so_far": 0.09763296693563461}
+{"call": 35050, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(C)nc3)[nH]c2c1", "score": -0.9027926325798035, "best_so_far": 0.09763296693563461}
+{"call": 35051, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0530506372451782, "best_so_far": 0.09763296693563461}
+{"call": 35052, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1822024583816528, "best_so_far": 0.09763296693563461}
+{"call": 35053, "smiles": "O=C(Nc1cccc(F)n1)N1CC(c2ccc(F)cc2)C1", "score": -0.9969381093978882, "best_so_far": 0.09763296693563461}
+{"call": 35054, "smiles": "Cn1cc(C(=O)Nc2cnn(-c3cccc(F)c3)c2)cn1", "score": -1.2103592157363892, "best_so_far": 0.09763296693563461}
+{"call": 35055, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1cccc(F)c1", "score": -1.0883640050888062, "best_so_far": 0.09763296693563461}
+{"call": 35056, "smiles": "CC1(C)CC(C[NH+]2CCN(C(=O)C3CCCCC3)CC2)C1", "score": -1.3741108179092407, "best_so_far": 0.09763296693563461}
+{"call": 35057, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(N4CCCC4)cc3)CC2)cc1", "score": -1.3542912006378174, "best_so_far": 0.09763296693563461}
+{"call": 35058, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCN(CC2CCCCC2)CC1", "score": -0.894207239151001, "best_so_far": 0.09763296693563461}
+{"call": 35059, "smiles": "CCC(=O)N1CC[NH+](Cc2ccc(N3CCSCC3)cc2)CC1", "score": -1.1700867414474487, "best_so_far": 0.09763296693563461}
+{"call": 35060, "smiles": "O=C(N[C@@H]1CCC[C@@H]([NH+]2CCOCC2)C1)c1ccc(=O)[nH]c1", "score": -1.3526848554611206, "best_so_far": 0.09763296693563461}
+{"call": 35061, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)no1", "score": -1.1226348876953125, "best_so_far": 0.09763296693563461}
+{"call": 35062, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[NH+](C2CCCCC2)CC1", "score": -1.2391383647918701, "best_so_far": 0.09763296693563461}
+{"call": 35063, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.8994633555412292, "best_so_far": 0.09763296693563461}
+{"call": 35064, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.2091708183288574, "best_so_far": 0.09763296693563461}
+{"call": 35065, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.222754716873169, "best_so_far": 0.09763296693563461}
+{"call": 35066, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCCCC2)cc1", "score": -1.5133825540542603, "best_so_far": 0.09763296693563461}
+{"call": 35067, "smiles": "COc1ccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)cc1", "score": -1.3686630725860596, "best_so_far": 0.09763296693563461}
+{"call": 35068, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1038912534713745, "best_so_far": 0.09763296693563461}
+{"call": 35069, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)n[nH]1", "score": -1.069563865661621, "best_so_far": 0.09763296693563461}
+{"call": 35070, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9019325971603394, "best_so_far": 0.09763296693563461}
+{"call": 35071, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8236232399940491, "best_so_far": 0.09763296693563461}
+{"call": 35072, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.3661934733390808, "best_so_far": 0.09763296693563461}
+{"call": 35073, "smiles": "O=C(c1ccc(I)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2947276830673218, "best_so_far": 0.09763296693563461}
+{"call": 35074, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(C)c3)CC2)n1", "score": -0.3921619951725006, "best_so_far": 0.09763296693563461}
+{"call": 35075, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1F", "score": -0.4281766414642334, "best_so_far": 0.09763296693563461}
+{"call": 35076, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.1657851934432983, "best_so_far": 0.09763296693563461}
+{"call": 35077, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -0.9817801713943481, "best_so_far": 0.09763296693563461}
+{"call": 35078, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9664321541786194, "best_so_far": 0.09763296693563461}
+{"call": 35079, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9603095650672913, "best_so_far": 0.09763296693563461}
+{"call": 35080, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1Cl", "score": -0.822124183177948, "best_so_far": 0.09763296693563461}
+{"call": 35081, "smiles": "Cc1ccc(C(=O)N2CCC[C@H](Oc3ccccc3)C2)c(Cl)c1", "score": -1.0933386087417603, "best_so_far": 0.09763296693563461}
+{"call": 35082, "smiles": "O=C(c1ccc(O)cc1F)N1CCC[C@H](Oc2ccccc2)C1", "score": -1.186620831489563, "best_so_far": 0.09763296693563461}
+{"call": 35083, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -0.8969703912734985, "best_so_far": 0.09763296693563461}
+{"call": 35084, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9781002998352051, "best_so_far": 0.09763296693563461}
+{"call": 35085, "smiles": "Cc1ccc(C(=O)NC(C)CCc2ccc(F)cc2)cc1", "score": -1.5152006149291992, "best_so_far": 0.09763296693563461}
+{"call": 35086, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617093801498413, "best_so_far": 0.09763296693563461}
+{"call": 35087, "smiles": "O=C(Nc1ncccc1Cl)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.8545753359794617, "best_so_far": 0.09763296693563461}
+{"call": 35088, "smiles": "N=c1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)n[nH]1", "score": -1.1248724460601807, "best_so_far": 0.09763296693563461}
+{"call": 35089, "smiles": "N=c1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)c[nH]1", "score": -1.2596518993377686, "best_so_far": 0.09763296693563461}
+{"call": 35090, "smiles": "N=c1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)n[nH]1", "score": -1.0928516387939453, "best_so_far": 0.09763296693563461}
+{"call": 35091, "smiles": "N#Cc1ccc(S(=O)(=O)N2CCN(CC3CCCCC3)CC2)cc1", "score": -1.3961044549942017, "best_so_far": 0.09763296693563461}
+{"call": 35092, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.8746821284294128, "best_so_far": 0.09763296693563461}
+{"call": 35093, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n1", "score": -1.0194166898727417, "best_so_far": 0.09763296693563461}
+{"call": 35094, "smiles": "C[NH+]1CC[C@H](NC(=O)N2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.1186705827713013, "best_so_far": 0.09763296693563461}
+{"call": 35095, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)n1", "score": -1.0041261911392212, "best_so_far": 0.09763296693563461}
+{"call": 35096, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172289967536926, "best_so_far": 0.09763296693563461}
+{"call": 35097, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517587780952454, "best_so_far": 0.09763296693563461}
+{"call": 35098, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874398708343506, "best_so_far": 0.09763296693563461}
+{"call": 35099, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9273161292076111, "best_so_far": 0.09763296693563461}
+{"call": 35100, "smiles": "Cc1ccc(C(=O)NCc2nc3cc(C)ccc3o2)cc1", "score": -1.271379828453064, "best_so_far": 0.09763296693563461}
+{"call": 35101, "smiles": "O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1ccc(F)cc1", "score": -1.056663155555725, "best_so_far": 0.09763296693563461}
+{"call": 35102, "smiles": "CC(NC(=O)c1ccc(F)cc1)C(O)c1ccc(O)cc1", "score": -1.2004843950271606, "best_so_far": 0.09763296693563461}
+{"call": 35103, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)cn1", "score": -0.8545696139335632, "best_so_far": 0.09763296693563461}
+{"call": 35104, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4363611936569214, "best_so_far": 0.09763296693563461}
+{"call": 35105, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1[O-]", "score": -0.6571832895278931, "best_so_far": 0.09763296693563461}
+{"call": 35106, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5705991983413696, "best_so_far": 0.09763296693563461}
+{"call": 35107, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1F", "score": -0.3301635682582855, "best_so_far": 0.09763296693563461}
+{"call": 35108, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5409610271453857, "best_so_far": 0.09763296693563461}
+{"call": 35109, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5439015030860901, "best_so_far": 0.09763296693563461}
+{"call": 35110, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.44383546710014343, "best_so_far": 0.09763296693563461}
+{"call": 35111, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.27176016569137573, "best_so_far": 0.09763296693563461}
+{"call": 35112, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1", "score": -0.3358152210712433, "best_so_far": 0.09763296693563461}
+{"call": 35113, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1", "score": -0.3231651484966278, "best_so_far": 0.09763296693563461}
+{"call": 35114, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1", "score": -0.18994125723838806, "best_so_far": 0.09763296693563461}
+{"call": 35115, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1", "score": -0.398518443107605, "best_so_far": 0.09763296693563461}
+{"call": 35116, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.28481170535087585, "best_so_far": 0.09763296693563461}
+{"call": 35117, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5776748657226562, "best_so_far": 0.09763296693563461}
+{"call": 35118, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5349707007408142, "best_so_far": 0.09763296693563461}
+{"call": 35119, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4847731590270996, "best_so_far": 0.09763296693563461}
+{"call": 35120, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@H](c3ccccc3)C2)c(F)c1", "score": -1.0185295343399048, "best_so_far": 0.09763296693563461}
+{"call": 35121, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9457257390022278, "best_so_far": 0.09763296693563461}
+{"call": 35122, "smiles": "O=C(N[C@@H]1CCC[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.879697322845459, "best_so_far": 0.09763296693563461}
+{"call": 35123, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.8862259387969971, "best_so_far": 0.09763296693563461}
+{"call": 35124, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1692367792129517, "best_so_far": 0.09763296693563461}
+{"call": 35125, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0430887937545776, "best_so_far": 0.09763296693563461}
+{"call": 35126, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1033687591552734, "best_so_far": 0.09763296693563461}
+{"call": 35127, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.059422254562378, "best_so_far": 0.09763296693563461}
+{"call": 35128, "smiles": "O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(I)cc1", "score": -0.6714606285095215, "best_so_far": 0.09763296693563461}
+{"call": 35129, "smiles": "O=C(NCc1nc2ccc(Br)cc2[nH]1)c1ccc(Cl)cc1", "score": -0.7063396573066711, "best_so_far": 0.09763296693563461}
+{"call": 35130, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(Br)cc3[nH]2)cn1", "score": -0.834219753742218, "best_so_far": 0.09763296693563461}
+{"call": 35131, "smiles": "O=C(NCc1nc2ccc(F)cc2o1)c1ccc(I)cc1", "score": -0.8788067698478699, "best_so_far": 0.09763296693563461}
+{"call": 35132, "smiles": "O=C(Nc1ccccc1F)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0292607545852661, "best_so_far": 0.09763296693563461}
+{"call": 35133, "smiles": "Cc1cccnc1NC(=O)c1ccc(-c2ccc(N)cc2)cc1", "score": -0.9921002388000488, "best_so_far": 0.09763296693563461}
+{"call": 35134, "smiles": "Cc1ccc(-c2ccc(C(=O)Nc3ccccc3N)cc2)cc1", "score": -1.1066151857376099, "best_so_far": 0.09763296693563461}
+{"call": 35135, "smiles": "Cc1cccnc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9151981472969055, "best_so_far": 0.09763296693563461}
+{"call": 35136, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1", "score": -0.19222161173820496, "best_so_far": 0.09763296693563461}
+{"call": 35137, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1", "score": -0.1858786791563034, "best_so_far": 0.09763296693563461}
+{"call": 35138, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1", "score": -0.18994401395320892, "best_so_far": 0.09763296693563461}
+{"call": 35139, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1", "score": -0.18995316326618195, "best_so_far": 0.09763296693563461}
+{"call": 35140, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.2725224494934082, "best_so_far": 0.09763296693563461}
+{"call": 35141, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.2792325019836426, "best_so_far": 0.09763296693563461}
+{"call": 35142, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.27923136949539185, "best_so_far": 0.09763296693563461}
+{"call": 35143, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.24754698574543, "best_so_far": 0.09763296693563461}
+{"call": 35144, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2780359387397766, "best_so_far": 0.09763296693563461}
+{"call": 35145, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2786291539669037, "best_so_far": 0.09763296693563461}
+{"call": 35146, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2790408730506897, "best_so_far": 0.09763296693563461}
+{"call": 35147, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.26957184076309204, "best_so_far": 0.09763296693563461}
+{"call": 35148, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1", "score": -0.2577216625213623, "best_so_far": 0.09763296693563461}
+{"call": 35149, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1", "score": -0.26313915848731995, "best_so_far": 0.09763296693563461}
+{"call": 35150, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1", "score": -0.258872389793396, "best_so_far": 0.09763296693563461}
+{"call": 35151, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1", "score": -0.2645580768585205, "best_so_far": 0.09763296693563461}
+{"call": 35152, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1F", "score": -0.3276054561138153, "best_so_far": 0.09763296693563461}
+{"call": 35153, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1F", "score": -0.34355416893959045, "best_so_far": 0.09763296693563461}
+{"call": 35154, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1F", "score": -0.33011478185653687, "best_so_far": 0.09763296693563461}
+{"call": 35155, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1F", "score": -0.3389616012573242, "best_so_far": 0.09763296693563461}
+{"call": 35156, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1", "score": -0.33177173137664795, "best_so_far": 0.09763296693563461}
+{"call": 35157, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1", "score": -0.33579394221305847, "best_so_far": 0.09763296693563461}
+{"call": 35158, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1", "score": -0.3317964971065521, "best_so_far": 0.09763296693563461}
+{"call": 35159, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1", "score": -0.33028221130371094, "best_so_far": 0.09763296693563461}
+{"call": 35160, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1", "score": -0.33180397748947144, "best_so_far": 0.09763296693563461}
+{"call": 35161, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1", "score": -0.3358061909675598, "best_so_far": 0.09763296693563461}
+{"call": 35162, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1", "score": -0.33581027388572693, "best_so_far": 0.09763296693563461}
+{"call": 35163, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1", "score": -0.33580732345581055, "best_so_far": 0.09763296693563461}
+{"call": 35164, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34546637535095215, "best_so_far": 0.09763296693563461}
+{"call": 35165, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3495796322822571, "best_so_far": 0.09763296693563461}
+{"call": 35166, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34840643405914307, "best_so_far": 0.09763296693563461}
+{"call": 35167, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3454660475254059, "best_so_far": 0.09763296693563461}
+{"call": 35168, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1", "score": -0.9377992749214172, "best_so_far": 0.09763296693563461}
+{"call": 35169, "smiles": "Cc1ccc(Br)c(NC(=O)c2ccc(N3CCOCC3)cc2)c1", "score": -1.0079599618911743, "best_so_far": 0.09763296693563461}
+{"call": 35170, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.0486756563186646, "best_so_far": 0.09763296693563461}
+{"call": 35171, "smiles": "CC(C)(C)CC(=O)N1CCN(c2cccc(OC(F)(F)F)c2)CC1", "score": -0.954200804233551, "best_so_far": 0.09763296693563461}
+{"call": 35172, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)c1", "score": -0.4703878164291382, "best_so_far": 0.09763296693563461}
+{"call": 35173, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3noc(C)n3)CC2)o1", "score": -1.1939014196395874, "best_so_far": 0.09763296693563461}
+{"call": 35174, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.017869472503662, "best_so_far": 0.09763296693563461}
+{"call": 35175, "smiles": "CC(C)c1ncccc1C(=O)N1CCCC[C@H]1c1ccccc1", "score": -0.9338951706886292, "best_so_far": 0.09763296693563461}
+{"call": 35176, "smiles": "Cc1ccc([C@H]2CCC[C@H]2NC(=O)C2(F)CCCC2)cc1", "score": -1.1925300359725952, "best_so_far": 0.09763296693563461}
+{"call": 35177, "smiles": "Cc1ccc(CNC(=O)NC2CCOCC2)cn1", "score": -1.6461790800094604, "best_so_far": 0.09763296693563461}
+{"call": 35178, "smiles": "C[C@H]1COCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.4744575023651123, "best_so_far": 0.09763296693563461}
+{"call": 35179, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1", "score": -0.6014434695243835, "best_so_far": 0.09763296693563461}
+{"call": 35180, "smiles": "O=C(c1cccc(O)c1O)N1CCN(Cc2ccccc2)CC1", "score": -1.3347370624542236, "best_so_far": 0.09763296693563461}
+{"call": 35181, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1)c1ccc(Br)o1", "score": -1.0400584936141968, "best_so_far": 0.09763296693563461}
+{"call": 35182, "smiles": "Cc1ccc(C2CCCCC2)c(NC(=O)c2ccccc2C)c1", "score": -1.0316392183303833, "best_so_far": 0.09763296693563461}
+{"call": 35183, "smiles": "O=C(Nc1ccc(O)cc1O)c1ccc(-c2ccccc2)cc1", "score": -1.2122949361801147, "best_so_far": 0.09763296693563461}
+{"call": 35184, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@H](C)O1", "score": -1.5049406290054321, "best_so_far": 0.09763296693563461}
+{"call": 35185, "smiles": "Cc1ccccc1NC(=O)N1CCOC[C@H]1c1ccc(F)cc1", "score": -1.1295156478881836, "best_so_far": 0.09763296693563461}
+{"call": 35186, "smiles": "O=C(CCc1ccccc1)N1CCC(CN2CCNCC2)CC1", "score": -1.4911057949066162, "best_so_far": 0.09763296693563461}
+{"call": 35187, "smiles": "Cc1ccc(NC(=O)N2CC[NH2+]C[C@@H]2c2ccccc2)c(C)c1", "score": -1.0720746517181396, "best_so_far": 0.09763296693563461}
+{"call": 35188, "smiles": "Cc1ccc(NC2CCN(Cc3ccccc3)CC2)cc1N", "score": -1.317173957824707, "best_so_far": 0.09763296693563461}
+{"call": 35189, "smiles": "O=C(C1=CCCCC1)c1ccc(OCc2ccccc2)cc1", "score": -1.5380489826202393, "best_so_far": 0.09763296693563461}
+{"call": 35190, "smiles": "Fc1ccc(COc2ccc(S)cc2-c2ccccc2)cc1", "score": -1.2491989135742188, "best_so_far": 0.09763296693563461}
+{"call": 35191, "smiles": "O=C(Nc1cccc(F)c1)C(=O)Nc1cccc(Br)c1", "score": -1.3089408874511719, "best_so_far": 0.09763296693563461}
+{"call": 35192, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(F)c1", "score": -1.0050790309906006, "best_so_far": 0.09763296693563461}
+{"call": 35193, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0424551963806152, "best_so_far": 0.09763296693563461}
+{"call": 35194, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3702898025512695, "best_so_far": 0.09763296693563461}
+{"call": 35195, "smiles": "CC[NH+]1CCCC[C@@H]1CNC(=O)c1cc(Cl)on1", "score": -1.268104076385498, "best_so_far": 0.09763296693563461}
+{"call": 35196, "smiles": "Cc1nc(-c2ccc(NC(=O)C(=O)N(C)C)cc2)n[nH]1", "score": -0.9894821643829346, "best_so_far": 0.09763296693563461}
+{"call": 35197, "smiles": "Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc(Cl)cc2)cc1", "score": -1.4562149047851562, "best_so_far": 0.09763296693563461}
+{"call": 35198, "smiles": "COc1cccc(CNC(=O)c2cc(Cl)no2)c1", "score": -1.5563709735870361, "best_so_far": 0.09763296693563461}
+{"call": 35199, "smiles": "Nc1ccc(C2CCN(C(=O)c3ccc(CO)cc3)CC2)cc1", "score": -1.074509620666504, "best_so_far": 0.09763296693563461}
+{"call": 35200, "smiles": "Oc1cccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "score": -1.441359519958496, "best_so_far": 0.09763296693563461}
+{"call": 35201, "smiles": "Oc1cccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "score": -1.5232948064804077, "best_so_far": 0.09763296693563461}
+{"call": 35202, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2cccc(Cl)c2)CC1", "score": -1.1495482921600342, "best_so_far": 0.09763296693563461}
+{"call": 35203, "smiles": "CC1(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)CCC1", "score": -1.1904878616333008, "best_so_far": 0.09763296693563461}
+{"call": 35204, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7070757150650024, "best_so_far": 0.09763296693563461}
+{"call": 35205, "smiles": "CN=C(O)c1cccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c1", "score": -0.7759243845939636, "best_so_far": 0.09763296693563461}
+{"call": 35206, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3389799892902374, "best_so_far": 0.09763296693563461}
+{"call": 35207, "smiles": "O=C(c1cccc2ccc(Cl)cc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5767646431922913, "best_so_far": 0.09763296693563461}
+{"call": 35208, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2c2ccccc2)c1", "score": -1.1016992330551147, "best_so_far": 0.09763296693563461}
+{"call": 35209, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1960570812225342, "best_so_far": 0.09763296693563461}
+{"call": 35210, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1843241453170776, "best_so_far": 0.09763296693563461}
+{"call": 35211, "smiles": "c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)o2)cc1", "score": -1.2697124481201172, "best_so_far": 0.09763296693563461}
+{"call": 35212, "smiles": "COc1ccc(C(=O)N2CC[C@@H](c3ccccc3)[C@H](C)C2)cc1", "score": -1.094797968864441, "best_so_far": 0.09763296693563461}
+{"call": 35213, "smiles": "COCc1ccc(NC(=O)N2CC[C@@H](C)C2)cc1", "score": -1.6265500783920288, "best_so_far": 0.09763296693563461}
+{"call": 35214, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1579831838607788, "best_so_far": 0.09763296693563461}
+{"call": 35215, "smiles": "COc1ccc(C(=O)N2C[C@H](C)OC[C@H]2c2ccccc2)cc1", "score": -1.2819675207138062, "best_so_far": 0.09763296693563461}
+{"call": 35216, "smiles": "Oc1cccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1", "score": -1.4863568544387817, "best_so_far": 0.09763296693563461}
+{"call": 35217, "smiles": "O=C(Cc1cccc(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.9453368186950684, "best_so_far": 0.09763296693563461}
+{"call": 35218, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3cccc(F)c3)C2)s1", "score": -1.031069040298462, "best_so_far": 0.09763296693563461}
+{"call": 35219, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2cccc(F)c2)CC1", "score": -1.080566167831421, "best_so_far": 0.09763296693563461}
+{"call": 35220, "smiles": "CN(C)C(=O)CCC(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.4806381464004517, "best_so_far": 0.09763296693563461}
+{"call": 35221, "smiles": "CN(C)c1ccc(NC(=O)N2CCC3(CCSCC3)CC2)cc1", "score": -1.1576745510101318, "best_so_far": 0.09763296693563461}
+{"call": 35222, "smiles": "CN(C)c1cc(NC(=O)c2ccc(F)cc2F)ccc1F", "score": -0.7267804741859436, "best_so_far": 0.09763296693563461}
+{"call": 35223, "smiles": "CN(C)c1ccc(NC(=O)CCc2ccc(F)cc2)cc1", "score": -1.3867660760879517, "best_so_far": 0.09763296693563461}
+{"call": 35224, "smiles": "Cc1cc(-c2ccccc2)ccc1NC(=O)C[NH+]1CCOCC1", "score": -1.5137382745742798, "best_so_far": 0.09763296693563461}
+{"call": 35225, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.1022928953170776, "best_so_far": 0.09763296693563461}
+{"call": 35226, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7321667075157166, "best_so_far": 0.09763296693563461}
+{"call": 35227, "smiles": "O=C1CCCN(c2ccccc2NC(=O)C2CCCCC2)C1", "score": -1.294922947883606, "best_so_far": 0.09763296693563461}
+{"call": 35228, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.1493536233901978, "best_so_far": 0.09763296693563461}
+{"call": 35229, "smiles": "CC1(C)CC(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)C1", "score": -1.2893589735031128, "best_so_far": 0.09763296693563461}
+{"call": 35230, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.0859706401824951, "best_so_far": 0.09763296693563461}
+{"call": 35231, "smiles": "O=C(Nc1ccccc1C1CCCCC1)c1ccc(I)cc1F", "score": -0.7715921401977539, "best_so_far": 0.09763296693563461}
+{"call": 35232, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8164919018745422, "best_so_far": 0.09763296693563461}
+{"call": 35233, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(Cl)n3)CC2)cc1", "score": -0.9103251099586487, "best_so_far": 0.09763296693563461}
+{"call": 35234, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846343040466309, "best_so_far": 0.09763296693563461}
+{"call": 35235, "smiles": "CC(O)=Nc1cc(N2CCN(C(=O)c3ccccc3)CC2)ccc1F", "score": -0.9628145098686218, "best_so_far": 0.09763296693563461}
+{"call": 35236, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.3958495855331421, "best_so_far": 0.09763296693563461}
+{"call": 35237, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5541630983352661, "best_so_far": 0.09763296693563461}
+{"call": 35238, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39681920409202576, "best_so_far": 0.09763296693563461}
+{"call": 35239, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4629282057285309, "best_so_far": 0.09763296693563461}
+{"call": 35240, "smiles": "CN(C)c1cc(C[NH+]2CCC[C@H]2c2ccccc2)ccc1Cl", "score": -0.9890099763870239, "best_so_far": 0.09763296693563461}
+{"call": 35241, "smiles": "CCC[C@H](N)C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1", "score": -1.0868045091629028, "best_so_far": 0.09763296693563461}
+{"call": 35242, "smiles": "Cc1ccccc1CC(=O)Nc1ccc(N)c(N(C)C)c1", "score": -1.0874592065811157, "best_so_far": 0.09763296693563461}
+{"call": 35243, "smiles": "CN(C)c1cc(C[NH+]2CCC[C@H]2c2ccccc2)ccc1Cl", "score": -0.9884056448936462, "best_so_far": 0.09763296693563461}
+{"call": 35244, "smiles": "C[C@H]1CC[C@@H](NC(=O)N2CC[C@@](O)(C3CCCCC3)C2)C1", "score": -1.4840723276138306, "best_so_far": 0.09763296693563461}
+{"call": 35245, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCCC2)C1)c1ccc2[nH]ncc2c1", "score": -1.0220973491668701, "best_so_far": 0.09763296693563461}
+{"call": 35246, "smiles": "Cc1cc(F)ccc1NC(=O)[C@H]1COCC[NH+]1C1CCCCC1", "score": -1.0693360567092896, "best_so_far": 0.09763296693563461}
+{"call": 35247, "smiles": "Cc1cc(N)ccc1NC(=O)c1cccc(C2CCCCC2)c1", "score": -1.1501402854919434, "best_so_far": 0.09763296693563461}
+{"call": 35248, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(C)c1", "score": -1.1111284494400024, "best_so_far": 0.09763296693563461}
+{"call": 35249, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1O", "score": -1.0852895975112915, "best_so_far": 0.09763296693563461}
+{"call": 35250, "smiles": "C[NH+]1CCCN(C(=O)Nc2ccc(C3CCOCC3)cc2)CC1", "score": -1.4244779348373413, "best_so_far": 0.09763296693563461}
+{"call": 35251, "smiles": "C[C@H]1C[NH+](C)CCN1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.011902928352356, "best_so_far": 0.09763296693563461}
+{"call": 35252, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.1471129655838013, "best_so_far": 0.09763296693563461}
+{"call": 35253, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -1.0028353929519653, "best_so_far": 0.09763296693563461}
+{"call": 35254, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8520528078079224, "best_so_far": 0.09763296693563461}
+{"call": 35255, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.7804343700408936, "best_so_far": 0.09763296693563461}
+{"call": 35256, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1", "score": -0.823776125907898, "best_so_far": 0.09763296693563461}
+{"call": 35257, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1174119710922241, "best_so_far": 0.09763296693563461}
+{"call": 35258, "smiles": "O=C(c1cccc(F)c1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0119606256484985, "best_so_far": 0.09763296693563461}
+{"call": 35259, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.0875365734100342, "best_so_far": 0.09763296693563461}
+{"call": 35260, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3cccc(Br)c3)C2)s1", "score": -1.054284691810608, "best_so_far": 0.09763296693563461}
+{"call": 35261, "smiles": "Cc1oncc1C(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1", "score": -1.059389352798462, "best_so_far": 0.09763296693563461}
+{"call": 35262, "smiles": "Cc1cc[nH]c1C(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1", "score": -1.0197256803512573, "best_so_far": 0.09763296693563461}
+{"call": 35263, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)cs1", "score": -0.9885430932044983, "best_so_far": 0.09763296693563461}
+{"call": 35264, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547422766685486, "best_so_far": 0.09763296693563461}
+{"call": 35265, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8223356604576111, "best_so_far": 0.09763296693563461}
+{"call": 35266, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46132922172546387, "best_so_far": 0.09763296693563461}
+{"call": 35267, "smiles": "O=C(c1ccc2ncc(Cl)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3750700056552887, "best_so_far": 0.09763296693563461}
+{"call": 35268, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.7410642504692078, "best_so_far": 0.09763296693563461}
+{"call": 35269, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608430862426758, "best_so_far": 0.09763296693563461}
+{"call": 35270, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6470126509666443, "best_so_far": 0.09763296693563461}
+{"call": 35271, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4545312821865082, "best_so_far": 0.09763296693563461}
+{"call": 35272, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36112651228904724, "best_so_far": 0.09763296693563461}
+{"call": 35273, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5414926409721375, "best_so_far": 0.09763296693563461}
+{"call": 35274, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5870782136917114, "best_so_far": 0.09763296693563461}
+{"call": 35275, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45698195695877075, "best_so_far": 0.09763296693563461}
+{"call": 35276, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39406371116638184, "best_so_far": 0.09763296693563461}
+{"call": 35277, "smiles": "O=C(c1cc(F)c(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38003525137901306, "best_so_far": 0.09763296693563461}
+{"call": 35278, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.46351054310798645, "best_so_far": 0.09763296693563461}
+{"call": 35279, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4137156009674072, "best_so_far": 0.09763296693563461}
+{"call": 35280, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -0.9992309808731079, "best_so_far": 0.09763296693563461}
+{"call": 35281, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc(F)c3ccccc23)CC1", "score": -0.5164125561714172, "best_so_far": 0.09763296693563461}
+{"call": 35282, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.7545704245567322, "best_so_far": 0.09763296693563461}
+{"call": 35283, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c1", "score": -0.9399651885032654, "best_so_far": 0.09763296693563461}
+{"call": 35284, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.42527586221694946, "best_so_far": 0.09763296693563461}
+{"call": 35285, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5442075133323669, "best_so_far": 0.09763296693563461}
+{"call": 35286, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.6283682584762573, "best_so_far": 0.09763296693563461}
+{"call": 35287, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.46305036544799805, "best_so_far": 0.09763296693563461}
+{"call": 35288, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2n1", "score": -0.5291945934295654, "best_so_far": 0.09763296693563461}
+{"call": 35289, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)c1", "score": -0.5988097786903381, "best_so_far": 0.09763296693563461}
+{"call": 35290, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.5845337510108948, "best_so_far": 0.09763296693563461}
+{"call": 35291, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21", "score": -0.4573371708393097, "best_so_far": 0.09763296693563461}
+{"call": 35292, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.7785394787788391, "best_so_far": 0.09763296693563461}
+{"call": 35293, "smiles": "Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -0.7575348019599915, "best_so_far": 0.09763296693563461}
+{"call": 35294, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.704643964767456, "best_so_far": 0.09763296693563461}
+{"call": 35295, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8888877630233765, "best_so_far": 0.09763296693563461}
+{"call": 35296, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.069187879562378, "best_so_far": 0.09763296693563461}
+{"call": 35297, "smiles": "O=C(c1ccc(Br)cc1)N1CCC(c2nc(O)c3ccccc3n2)CC1", "score": -0.35801464319229126, "best_so_far": 0.09763296693563461}
+{"call": 35298, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Br)cc3)nn2)cc1", "score": -0.8901928663253784, "best_so_far": 0.09763296693563461}
+{"call": 35299, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2n[nH]nc2c1", "score": -0.7097095251083374, "best_so_far": 0.09763296693563461}
+{"call": 35300, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1870365142822266, "best_so_far": 0.09763296693563461}
+{"call": 35301, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.340824007987976, "best_so_far": 0.09763296693563461}
+{"call": 35302, "smiles": "O=C(Cc1ccc(I)cc1)NCc1nc2ccccc2s1", "score": -0.9231395721435547, "best_so_far": 0.09763296693563461}
+{"call": 35303, "smiles": "CC1(C)CC[C@@H]1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.3538609743118286, "best_so_far": 0.09763296693563461}
+{"call": 35304, "smiles": "O=C([C@@H]1CCOC2(CCOCC2)C1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.216352939605713, "best_so_far": 0.09763296693563461}
+{"call": 35305, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.177969217300415, "best_so_far": 0.09763296693563461}
+{"call": 35306, "smiles": "CC1CCCCC1NCc1cnn(C)c1-c1ccc(Cl)cc1", "score": -0.7259279489517212, "best_so_far": 0.09763296693563461}
+{"call": 35307, "smiles": "CN1CCCc2cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)ccc21", "score": -0.5551900267601013, "best_so_far": 0.09763296693563461}
+{"call": 35308, "smiles": "O=C(c1cc2ccccc2o1)N1CCC(C[NH+]2CCCC2)CC1", "score": -1.2116130590438843, "best_so_far": 0.09763296693563461}
+{"call": 35309, "smiles": "CN1CCN(CC(=O)Nc2ccc(C(C)(C)C)cc2)CC1", "score": -1.3571511507034302, "best_so_far": 0.09763296693563461}
+{"call": 35310, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3)C2)c(C)c1", "score": -1.2296643257141113, "best_so_far": 0.09763296693563461}
+{"call": 35311, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)C(C)(C)C2)cc1", "score": -0.8100330829620361, "best_so_far": 0.09763296693563461}
+{"call": 35312, "smiles": "O=C(Nc1ccc([O-])cc1Cl)c1ccc(N2CCOCC2)nc1", "score": -0.9415884613990784, "best_so_far": 0.09763296693563461}
+{"call": 35313, "smiles": "O=C(CNc1ccc(F)cc1)N1CCC(c2ccccc2)CC1", "score": -1.3942291736602783, "best_so_far": 0.09763296693563461}
+{"call": 35314, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0351749658584595, "best_so_far": 0.09763296693563461}
+{"call": 35315, "smiles": "O=C(N[C@@H](CO)c1ccc(F)cc1F)c1ccc(F)cc1", "score": -1.0845599174499512, "best_so_far": 0.09763296693563461}
+{"call": 35316, "smiles": "CC1CN(Cc2ccccc2)CCN1Cc1ccc(N)cc1", "score": -1.5091885328292847, "best_so_far": 0.09763296693563461}
+{"call": 35317, "smiles": "O=C(N[C@@H]1CCC[NH+](C2CCCCCC2)C1)c1ccc(Cl)cc1", "score": -1.104772925376892, "best_so_far": 0.09763296693563461}
+{"call": 35318, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)CC3CCOCC3)cc2)CC1", "score": -1.4619489908218384, "best_so_far": 0.09763296693563461}
+{"call": 35319, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6380898356437683, "best_so_far": 0.09763296693563461}
+{"call": 35320, "smiles": "Cc1ccc(CNc2cc(-c3ccc(F)cc3)ncn2)cc1", "score": -1.0790200233459473, "best_so_far": 0.09763296693563461}
+{"call": 35321, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2F)C1)c1ccc(F)cc1", "score": -1.0664540529251099, "best_so_far": 0.09763296693563461}
+{"call": 35322, "smiles": "Cn1ccc(NC(=O)c2csc(-c3ccc(F)cc3)n2)n1", "score": -0.899695873260498, "best_so_far": 0.09763296693563461}
+{"call": 35323, "smiles": "C[C@@H]1CN(Cc2ccc(Cl)cc2)CC[NH+]1CC1CCCCC1", "score": -1.2411375045776367, "best_so_far": 0.09763296693563461}
+{"call": 35324, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.073317527770996, "best_so_far": 0.09763296693563461}
+{"call": 35325, "smiles": "O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccon1", "score": -1.0238696336746216, "best_so_far": 0.09763296693563461}
+{"call": 35326, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.395526647567749, "best_so_far": 0.09763296693563461}
+{"call": 35327, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(C)n1", "score": -0.9136336445808411, "best_so_far": 0.09763296693563461}
+{"call": 35328, "smiles": "O=C(C1CCOCC1)N1CCC[NH+](Cc2cccc(F)c2)CC1", "score": -1.3466176986694336, "best_so_far": 0.09763296693563461}
+{"call": 35329, "smiles": "Cc1ccccc1N1CCC(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.011842966079712, "best_so_far": 0.09763296693563461}
+{"call": 35330, "smiles": "Cc1cc(Br)ccc1Nc1ccc(C(=O)N2CCCCC2)cc1", "score": -0.943480908870697, "best_so_far": 0.09763296693563461}
+{"call": 35331, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(Oc2ccccc2)CC1", "score": -1.107596516609192, "best_so_far": 0.09763296693563461}
+{"call": 35332, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2958046197891235, "best_so_far": 0.09763296693563461}
+{"call": 35333, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0412826538085938, "best_so_far": 0.09763296693563461}
+{"call": 35334, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0780680179595947, "best_so_far": 0.09763296693563461}
+{"call": 35335, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2994568347930908, "best_so_far": 0.09763296693563461}
+{"call": 35336, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1942296028137207, "best_so_far": 0.09763296693563461}
+{"call": 35337, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.131305456161499, "best_so_far": 0.09763296693563461}
+{"call": 35338, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.455363005399704, "best_so_far": 0.09763296693563461}
+{"call": 35339, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.3252804279327393, "best_so_far": 0.09763296693563461}
+{"call": 35340, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9459906816482544, "best_so_far": 0.09763296693563461}
+{"call": 35341, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.1368540525436401, "best_so_far": 0.09763296693563461}
+{"call": 35342, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)s1", "score": -0.9736930727958679, "best_so_far": 0.09763296693563461}
+{"call": 35343, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.2832645177841187, "best_so_far": 0.09763296693563461}
+{"call": 35344, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -0.9223491549491882, "best_so_far": 0.09763296693563461}
+{"call": 35345, "smiles": "O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccsc1", "score": -1.1056026220321655, "best_so_far": 0.09763296693563461}
+{"call": 35346, "smiles": "O=C(Nc1ccc(N2CCCC2)nc1)[C@H]1C[C@H]1C1CCOCC1", "score": -1.1247589588165283, "best_so_far": 0.09763296693563461}
+{"call": 35347, "smiles": "Cn1cc(C(=O)NC2CCOC2)c(-c2ccc(F)cc2)n1", "score": -1.1334567070007324, "best_so_far": 0.09763296693563461}
+{"call": 35348, "smiles": "C[C@H]1CCCCN1C(=O)c1cccc(CN2CC[NH+](C)CC2)c1", "score": -1.100425124168396, "best_so_far": 0.09763296693563461}
+{"call": 35349, "smiles": "Cc1ccc(C[NH+]2CC[C@@H](C(=O)N3CCCC3)C2)cc1F", "score": -1.0847779512405396, "best_so_far": 0.09763296693563461}
+{"call": 35350, "smiles": "C[C@@H]1CCCCN1C(=O)c1ccc(C[NH+]2CCN(C)CC2)cc1", "score": -1.2338204383850098, "best_so_far": 0.09763296693563461}
+{"call": 35351, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCC[NH+]3C)CC2)cc1", "score": -1.13556969165802, "best_so_far": 0.09763296693563461}
+{"call": 35352, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1795542240142822, "best_so_far": 0.09763296693563461}
+{"call": 35353, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0930991172790527, "best_so_far": 0.09763296693563461}
+{"call": 35354, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1cccc(-c2nn[n-]n2)c1", "score": -0.9077006578445435, "best_so_far": 0.09763296693563461}
+{"call": 35355, "smiles": "Cc1ccc(C(=O)Nc2ccc(-n3nnnc3C)cc2)c(C)c1", "score": -0.8091461062431335, "best_so_far": 0.09763296693563461}
+{"call": 35356, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(I)cc2)cc1", "score": -1.4514381885528564, "best_so_far": 0.09763296693563461}
+{"call": 35357, "smiles": "CN1CCN(c2ccc(CNc3ccc(O)cc3)cc2)CC1", "score": -1.408065676689148, "best_so_far": 0.09763296693563461}
+{"call": 35358, "smiles": "CC(C)[C@@H](C)C(=O)NCc1ccc(N2CC[NH2+]CC2)cc1", "score": -1.2753766775131226, "best_so_far": 0.09763296693563461}
+{"call": 35359, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1702741384506226, "best_so_far": 0.09763296693563461}
+{"call": 35360, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8971229791641235, "best_so_far": 0.09763296693563461}
+{"call": 35361, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc([O-])cc3)CC2)cc1", "score": -1.220439076423645, "best_so_far": 0.09763296693563461}
+{"call": 35362, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.011021614074707, "best_so_far": 0.09763296693563461}
+{"call": 35363, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.37685927748680115, "best_so_far": 0.09763296693563461}
+{"call": 35364, "smiles": "CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1", "score": -1.1618118286132812, "best_so_far": 0.09763296693563461}
+{"call": 35365, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)[C@H]1CCC[NH2+]C1", "score": -0.7805162072181702, "best_so_far": 0.09763296693563461}
+{"call": 35366, "smiles": "C[C@H]1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2250736951828003, "best_so_far": 0.09763296693563461}
+{"call": 35367, "smiles": "C[NH+]1CCC(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.1838555335998535, "best_so_far": 0.09763296693563461}
+{"call": 35368, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.2600021362304688, "best_so_far": 0.09763296693563461}
+{"call": 35369, "smiles": "Cn1cc([C@H]2CCC[C@@H]2NC(=O)c2cccc(F)c2)cn1", "score": -1.0095292329788208, "best_so_far": 0.09763296693563461}
+{"call": 35370, "smiles": "O=C(Nc1nc2ccccc2o1)c1cccc(-c2nn[n-]n2)c1", "score": -0.9120832085609436, "best_so_far": 0.09763296693563461}
+{"call": 35371, "smiles": "Cc1cccc(C(=O)NC2CCN(CC(=N)O)CC2)c1", "score": -1.5145354270935059, "best_so_far": 0.09763296693563461}
+{"call": 35372, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9947580099105835, "best_so_far": 0.09763296693563461}
+{"call": 35373, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -1.036115288734436, "best_so_far": 0.09763296693563461}
+{"call": 35374, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncsc2c1", "score": -0.8696054816246033, "best_so_far": 0.09763296693563461}
+{"call": 35375, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8358251452445984, "best_so_far": 0.09763296693563461}
+{"call": 35376, "smiles": "O=C(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1Cl", "score": -0.8382874131202698, "best_so_far": 0.09763296693563461}
+{"call": 35377, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.0317974090576172, "best_so_far": 0.09763296693563461}
+{"call": 35378, "smiles": "O=C1C[C@@H](NC(=O)c2ccc(N3CCCCC3)cc2)CCN1", "score": -1.4346758127212524, "best_so_far": 0.09763296693563461}
+{"call": 35379, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -0.9870617985725403, "best_so_far": 0.09763296693563461}
+{"call": 35380, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Br)cc3)CC2)CC1", "score": -0.960756242275238, "best_so_far": 0.09763296693563461}
+{"call": 35381, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1", "score": -1.063751459121704, "best_so_far": 0.09763296693563461}
+{"call": 35382, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.2951114177703857, "best_so_far": 0.09763296693563461}
+{"call": 35383, "smiles": "CN1CCCc2cc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)ccc21", "score": -0.43674972653388977, "best_so_far": 0.09763296693563461}
+{"call": 35384, "smiles": "NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.1499890089035034, "best_so_far": 0.09763296693563461}
+{"call": 35385, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1851495504379272, "best_so_far": 0.09763296693563461}
+{"call": 35386, "smiles": "O=C(c1ccc2cc(I)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.347073495388031, "best_so_far": 0.09763296693563461}
+{"call": 35387, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "score": -1.1315560340881348, "best_so_far": 0.09763296693563461}
+{"call": 35388, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC(N2CCCC2=O)CC1", "score": -0.991891086101532, "best_so_far": 0.09763296693563461}
+{"call": 35389, "smiles": "Cc1ccc(F)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -1.0310286283493042, "best_so_far": 0.09763296693563461}
+{"call": 35390, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC(c2ccccc2)CC1", "score": -0.9647114872932434, "best_so_far": 0.09763296693563461}
+{"call": 35391, "smiles": "O=C(c1ccccc1Cl)N1CCC(Nc2ccc(F)cc2)CC1", "score": -0.9052515029907227, "best_so_far": 0.09763296693563461}
+{"call": 35392, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49799197912216187, "best_so_far": 0.09763296693563461}
+{"call": 35393, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4453098177909851, "best_so_far": 0.09763296693563461}
+{"call": 35394, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.5215405225753784, "best_so_far": 0.09763296693563461}
+{"call": 35395, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.7198018431663513, "best_so_far": 0.09763296693563461}
+{"call": 35396, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.4263429045677185, "best_so_far": 0.09763296693563461}
+{"call": 35397, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3F)CC2)cc1", "score": -0.4205974340438843, "best_so_far": 0.09763296693563461}
+{"call": 35398, "smiles": "Cc1cc(Cl)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.43706876039505005, "best_so_far": 0.09763296693563461}
+{"call": 35399, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34603044390678406, "best_so_far": 0.09763296693563461}
+{"call": 35400, "smiles": "CN=C(O)c1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -0.854242742061615, "best_so_far": 0.09763296693563461}
+{"call": 35401, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2cc(F)c(F)c(F)c2)CC1", "score": -0.3146494925022125, "best_so_far": 0.09763296693563461}
+{"call": 35402, "smiles": "CC(O)=Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -0.9656646251678467, "best_so_far": 0.09763296693563461}
+{"call": 35403, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.6737444400787354, "best_so_far": 0.09763296693563461}
+{"call": 35404, "smiles": "Cc1ccc(-c2ccc(NC(=O)C3CCCCCC3)cc2)cc1", "score": -1.3342337608337402, "best_so_far": 0.09763296693563461}
+{"call": 35405, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)c1ccccn1", "score": -0.9115480184555054, "best_so_far": 0.09763296693563461}
+{"call": 35406, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2F)cc1)[C@@H]1CCCCS1", "score": -0.9103931188583374, "best_so_far": 0.09763296693563461}
+{"call": 35407, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2F)cc1)[C@H]1CCCSC1", "score": -0.831706702709198, "best_so_far": 0.09763296693563461}
+{"call": 35408, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -1.101192831993103, "best_so_far": 0.09763296693563461}
+{"call": 35409, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9960442185401917, "best_so_far": 0.09763296693563461}
+{"call": 35410, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.9357488751411438, "best_so_far": 0.09763296693563461}
+{"call": 35411, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -1.0992220640182495, "best_so_far": 0.09763296693563461}
+{"call": 35412, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Cl)c1", "score": -1.03719961643219, "best_so_far": 0.09763296693563461}
+{"call": 35413, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccccc1N1CCCCC1", "score": -0.933466911315918, "best_so_far": 0.09763296693563461}
+{"call": 35414, "smiles": "O=C(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1F", "score": -0.9079917073249817, "best_so_far": 0.09763296693563461}
+{"call": 35415, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCCCC2)cc1", "score": -1.0222582817077637, "best_so_far": 0.09763296693563461}
+{"call": 35416, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9962397217750549, "best_so_far": 0.09763296693563461}
+{"call": 35417, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.9360554218292236, "best_so_far": 0.09763296693563461}
+{"call": 35418, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2n[nH]nc2c1", "score": -0.809098482131958, "best_so_far": 0.09763296693563461}
+{"call": 35419, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncsc2c1", "score": -0.7712330222129822, "best_so_far": 0.09763296693563461}
+{"call": 35420, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9428392648696899, "best_so_far": 0.09763296693563461}
+{"call": 35421, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1247634887695312, "best_so_far": 0.09763296693563461}
+{"call": 35422, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.8727943301200867, "best_so_far": 0.09763296693563461}
+{"call": 35423, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.2557634115219116, "best_so_far": 0.09763296693563461}
+{"call": 35424, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(I)cc3)CC2)cc1", "score": -1.1841990947723389, "best_so_far": 0.09763296693563461}
+{"call": 35425, "smiles": "CCOC(=O)c1cc(C)nn1Cc1ccccc1", "score": -1.6449471712112427, "best_so_far": 0.09763296693563461}
+{"call": 35426, "smiles": "Cc1ccc([C@@H]2CCC[C@@H]2NC(=O)c2cnn(C)c2)cc1", "score": -1.1147053241729736, "best_so_far": 0.09763296693563461}
+{"call": 35427, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.1373530626296997, "best_so_far": 0.09763296693563461}
+{"call": 35428, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0675462484359741, "best_so_far": 0.09763296693563461}
+{"call": 35429, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.0385034084320068, "best_so_far": 0.09763296693563461}
+{"call": 35430, "smiles": "CCC1CCCN(C(=O)CC2CC2c2ccc(Cl)cc2)C1", "score": -0.9856622219085693, "best_so_far": 0.09763296693563461}
+{"call": 35431, "smiles": "Nc1ccccc1C(=O)N1CCCC[C@H]1Cc1ccc(Cl)cc1", "score": -1.0243993997573853, "best_so_far": 0.09763296693563461}
+{"call": 35432, "smiles": "Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Cl", "score": -1.2338626384735107, "best_so_far": 0.09763296693563461}
+{"call": 35433, "smiles": "Nc1cccnc1NC(=O)c1ccc(-c2ccc(O)cc2)cc1", "score": -1.0224742889404297, "best_so_far": 0.09763296693563461}
+{"call": 35434, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49798184633255005, "best_so_far": 0.09763296693563461}
+{"call": 35435, "smiles": "Clc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "score": -0.8288727402687073, "best_so_far": 0.09763296693563461}
+{"call": 35436, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3693416118621826, "best_so_far": 0.09763296693563461}
+{"call": 35437, "smiles": "C[NH+]1CCC(C(=O)Nc2ccc(-c3ccccc3F)cc2)CC1", "score": -1.1445757150650024, "best_so_far": 0.09763296693563461}
+{"call": 35438, "smiles": "COc1ccc(CC(=O)N[C@H]2COC3(CCCC3)C2)cc1", "score": -1.5947399139404297, "best_so_far": 0.09763296693563461}
+{"call": 35439, "smiles": "Nc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1", "score": -1.3907872438430786, "best_so_far": 0.09763296693563461}
+{"call": 35440, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccc(Cl)cc1)c1ccccc1O", "score": -1.1904780864715576, "best_so_far": 0.09763296693563461}
+{"call": 35441, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1O", "score": -0.9404922127723694, "best_so_far": 0.09763296693563461}
+{"call": 35442, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.123677372932434, "best_so_far": 0.09763296693563461}
+{"call": 35443, "smiles": "Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.1536799669265747, "best_so_far": 0.09763296693563461}
+{"call": 35444, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC(C2CCOCC2)CC1", "score": -1.0166563987731934, "best_so_far": 0.09763296693563461}
+{"call": 35445, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9476062059402466, "best_so_far": 0.09763296693563461}
+{"call": 35446, "smiles": "Cc1ccccc1C1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.0132864713668823, "best_so_far": 0.09763296693563461}
+{"call": 35447, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1Br", "score": -0.9858397841453552, "best_so_far": 0.09763296693563461}
+{"call": 35448, "smiles": "Nc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9177732467651367, "best_so_far": 0.09763296693563461}
+{"call": 35449, "smiles": "O=C(c1ccccc1I)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1338106393814087, "best_so_far": 0.09763296693563461}
+{"call": 35450, "smiles": "CS(=O)(=O)C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.106673002243042, "best_so_far": 0.09763296693563461}
+{"call": 35451, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.301675796508789, "best_so_far": 0.09763296693563461}
+{"call": 35452, "smiles": "CC1CCC[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.150834321975708, "best_so_far": 0.09763296693563461}
+{"call": 35453, "smiles": "NS(=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1", "score": -1.5804386138916016, "best_so_far": 0.09763296693563461}
+{"call": 35454, "smiles": "COc1ccc(C(O)=NCCCC(=O)Nc2ccc(C)cc2)cc1I", "score": -1.0870532989501953, "best_so_far": 0.09763296693563461}
+{"call": 35455, "smiles": "Cc1noc(C)c1C(=O)NC1CCN(c2ccccc2F)CC1", "score": -0.7672255039215088, "best_so_far": 0.09763296693563461}
+{"call": 35456, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1", "score": -1.1401437520980835, "best_so_far": 0.09763296693563461}
+{"call": 35457, "smiles": "O=C(CCCCc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8376705050468445, "best_so_far": 0.09763296693563461}
+{"call": 35458, "smiles": "Cc1csc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1", "score": -1.1562988758087158, "best_so_far": 0.09763296693563461}
+{"call": 35459, "smiles": "O=C(C(O)=NCc1ccc(F)cc1)N1CCN(c2ccccc2)CC1", "score": -1.0754090547561646, "best_so_far": 0.09763296693563461}
+{"call": 35460, "smiles": "Cc1noc(C)c1C[NH+]1CCN(C(=O)c2ccccc2O)CC1", "score": -0.9174565076828003, "best_so_far": 0.09763296693563461}
+{"call": 35461, "smiles": "C[C@@H]1CN(C(=O)c2ccccc2F)CC[NH+]1Cc1ccccc1", "score": -1.0810272693634033, "best_so_far": 0.09763296693563461}
+{"call": 35462, "smiles": "Nc1cccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)c1", "score": -0.9239246249198914, "best_so_far": 0.09763296693563461}
+{"call": 35463, "smiles": "C[C@@H]1CN(C(=O)Nc2ccccc2F)CC[C@@H]1c1ccccc1", "score": -1.0102392435073853, "best_so_far": 0.09763296693563461}
+{"call": 35464, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccc(F)cc3)s2)no1", "score": -1.0750465393066406, "best_so_far": 0.09763296693563461}
+{"call": 35465, "smiles": "NC(=O)c1ccc(F)cc1", "score": -1.8852285146713257, "best_so_far": 0.09763296693563461}
+{"call": 35466, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0587942600250244, "best_so_far": 0.09763296693563461}
+{"call": 35467, "smiles": "C[C@@H]1C[C@H](C(=O)Nc2ccc(Cl)cc2)CCN1c1ccccc1", "score": -0.9961428046226501, "best_so_far": 0.09763296693563461}
+{"call": 35468, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.8826448917388916, "best_so_far": 0.09763296693563461}
+{"call": 35469, "smiles": "CCC=C(N=C(O)Cc1ccccc1)C(=O)Nc1ccc(C)cc1", "score": -1.514233112335205, "best_so_far": 0.09763296693563461}
+{"call": 35470, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)c1cc(-c2ccccc2)on1", "score": -1.103927493095398, "best_so_far": 0.09763296693563461}
+{"call": 35471, "smiles": "O=C1CN(C(=O)c2ccccc2)CCN1Cc1ccccc1", "score": -1.4836453199386597, "best_so_far": 0.09763296693563461}
+{"call": 35472, "smiles": "CCCC(=O)Nc1ccc(N2CCN(c3nn[n-]n3)CC2)cc1", "score": -1.0883597135543823, "best_so_far": 0.09763296693563461}
+{"call": 35473, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1894595623016357, "best_so_far": 0.09763296693563461}
+{"call": 35474, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0646448135375977, "best_so_far": 0.09763296693563461}
+{"call": 35475, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0704683065414429, "best_so_far": 0.09763296693563461}
+{"call": 35476, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(C)cc3)CC2)cc1", "score": -1.4875438213348389, "best_so_far": 0.09763296693563461}
+{"call": 35477, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(I)cc3)CC2)cc1", "score": -1.3336905241012573, "best_so_far": 0.09763296693563461}
+{"call": 35478, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2948832511901855, "best_so_far": 0.09763296693563461}
+{"call": 35479, "smiles": "CC(C)CC(=O)NCc1ccc(N2CCO[C@H](C)C2)cc1", "score": -1.52472722530365, "best_so_far": 0.09763296693563461}
+{"call": 35480, "smiles": "CC(C)(C)C(=O)N1CCCC(NS(=O)(=O)c2ccccc2)C1", "score": -1.3228447437286377, "best_so_far": 0.09763296693563461}
+{"call": 35481, "smiles": "O=C(C(=O)N1CCCC(c2ccc(Cl)cc2Cl)C1)N1CCC(O)CC1", "score": -0.5488081574440002, "best_so_far": 0.09763296693563461}
+{"call": 35482, "smiles": "COC(=O)C1CCCN(C(=O)CCc2ccc(Cl)cc2Cl)C1", "score": -0.8502631783485413, "best_so_far": 0.09763296693563461}
+{"call": 35483, "smiles": "O=C(C(=O)N1CCCC(c2cccc(F)c2)C1)c1ccc(F)cc1F", "score": -0.6076432466506958, "best_so_far": 0.09763296693563461}
+{"call": 35484, "smiles": "CN1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "score": -1.1950972080230713, "best_so_far": 0.09763296693563461}
+{"call": 35485, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(F)cc2)cc1", "score": -1.3881908655166626, "best_so_far": 0.09763296693563461}
+{"call": 35486, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(O)cc3)ccc2[nH]1", "score": -1.0681467056274414, "best_so_far": 0.09763296693563461}
+{"call": 35487, "smiles": "Cc1ccc(N2CCCC2=O)cc1", "score": -1.8221770524978638, "best_so_far": 0.09763296693563461}
+{"call": 35488, "smiles": "O=C(C(=O)N1CCCC(CN2CCCC2)C1)N1CCCCC1", "score": -1.3349236249923706, "best_so_far": 0.09763296693563461}
+{"call": 35489, "smiles": "CN1CCCN(C(=O)C(=O)N2CCCC(c3ccc(N)cc3)C2)CC1", "score": -0.9522708058357239, "best_so_far": 0.09763296693563461}
+{"call": 35490, "smiles": "O=C(C(=O)N1CCS(=O)(=O)C1)N1CCCC(c2ccccc2)C1", "score": -1.276452898979187, "best_so_far": 0.09763296693563461}
+{"call": 35491, "smiles": "O=C(Nc1ccccc1)C(=O)N1CCCC(c2nccs2)C1", "score": -1.2607277631759644, "best_so_far": 0.09763296693563461}
+{"call": 35492, "smiles": "O=C(C(=O)N1CCOC2(CCC2)C1)N1CCCC(c2ccccc2)C1", "score": -1.2363364696502686, "best_so_far": 0.09763296693563461}
+{"call": 35493, "smiles": "O=C(C(=O)N1CCCC(c2ccccc2)C1)N1Cc2ccccc2C1", "score": -0.9175426363945007, "best_so_far": 0.09763296693563461}
+{"call": 35494, "smiles": "O=C(C(=O)N1CCCC(c2ccccc2)C1)c1ccc2c(c1)OCO2", "score": -0.9700814485549927, "best_so_far": 0.09763296693563461}
+{"call": 35495, "smiles": "O=C(C(=O)N1CCCC(c2ccccc2)C1)N1CCc2ccccc2CC1", "score": -0.7968038320541382, "best_so_far": 0.09763296693563461}
+{"call": 35496, "smiles": "Cc1ccc(N2CCN(CC(O)=NCCc3ccc(F)cc3)CC2)cc1", "score": -1.1664958000183105, "best_so_far": 0.09763296693563461}
+{"call": 35497, "smiles": "[NH3+][C@@H](CCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.7727445960044861, "best_so_far": 0.09763296693563461}
+{"call": 35498, "smiles": "O=C(C(O)=NCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.2026174068450928, "best_so_far": 0.09763296693563461}
+{"call": 35499, "smiles": "Cc1ccc(N2CCN(CC(O)=NCCCc3ccccc3)CC2)cc1", "score": -1.4477673768997192, "best_so_far": 0.09763296693563461}
+{"call": 35500, "smiles": "COC(=O)C1CCCN(C(=O)CCc2ccc(Cl)cc2Cl)C1", "score": -0.859070897102356, "best_so_far": 0.09763296693563461}
+{"call": 35501, "smiles": "COC(=O)C1CCCN(C(=O)CCc2ccc(N)cc2C)C1", "score": -1.0971722602844238, "best_so_far": 0.09763296693563461}
+{"call": 35502, "smiles": "O=C(CCc1ccccc1)N1CCCC(CN2CCOCC2)C1", "score": -1.5214370489120483, "best_so_far": 0.09763296693563461}
+{"call": 35503, "smiles": "O=C(CCc1cccnc1)N1CCCC(CN2CCOCC2)C1", "score": -1.5442367792129517, "best_so_far": 0.09763296693563461}
+{"call": 35504, "smiles": "O=C(Nc1ccc(O)cc1F)C1CCN(c2ccccc2)CC1", "score": -1.0667474269866943, "best_so_far": 0.09763296693563461}
+{"call": 35505, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382948160171509, "best_so_far": 0.09763296693563461}
+{"call": 35506, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.0953060388565063, "best_so_far": 0.09763296693563461}
+{"call": 35507, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0141316652297974, "best_so_far": 0.09763296693563461}
+{"call": 35508, "smiles": "Cc1n[nH]c(C)c1C(=O)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.6498140096664429, "best_so_far": 0.09763296693563461}
+{"call": 35509, "smiles": "Cc1c(C(=O)N[C@@H]2CCC[C@H](F)C2)cnn1-c1ccccc1Cl", "score": -0.5393182039260864, "best_so_far": 0.09763296693563461}
+{"call": 35510, "smiles": "Cc1noc(C)c1C(=O)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.8258395195007324, "best_so_far": 0.09763296693563461}
+{"call": 35511, "smiles": "Cc1ccccc1-n1ncc(C(=O)N[C@@H]2CCC[C@H](F)C2)c1C", "score": -0.6794750690460205, "best_so_far": 0.09763296693563461}
+{"call": 35512, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.8921010494232178, "best_so_far": 0.09763296693563461}
+{"call": 35513, "smiles": "Cc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1ccccc1F", "score": -0.6316473484039307, "best_so_far": 0.09763296693563461}
+{"call": 35514, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(Br)cc2)CC1", "score": -0.9442359805107117, "best_so_far": 0.09763296693563461}
+{"call": 35515, "smiles": "Cc1c(NC(=O)c2ccc(O)cc2)cnn1-c1ccccc1F", "score": -0.8542811274528503, "best_so_far": 0.09763296693563461}
+{"call": 35516, "smiles": "Cc1ccc(CNC2CC(=O)N(c3ccccc3)C2)cc1", "score": -1.4615917205810547, "best_so_far": 0.09763296693563461}
+{"call": 35517, "smiles": "C[C@@H]1C[C@H](NC(=O)c2ccc(F)cc2)CCN1c1ccccc1", "score": -1.1659631729125977, "best_so_far": 0.09763296693563461}
+{"call": 35518, "smiles": "Cc1ccc(-c2ccc(F)cc2NCc2ccccc2)cc1", "score": -1.2408573627471924, "best_so_far": 0.09763296693563461}
+{"call": 35519, "smiles": "Cc1ccc(C(=O)N[C@H]2CC[C@H](c3ccccc3)[C@@H](C)C2)cc1", "score": -1.1023151874542236, "best_so_far": 0.09763296693563461}
+{"call": 35520, "smiles": "Cc1noc(C)c1C(=O)NC1CCN(c2ccccc2F)CC1", "score": -0.7698445916175842, "best_so_far": 0.09763296693563461}
+{"call": 35521, "smiles": "Cc1noc(C)c1C(=O)N[C@H]1CCCN(c2ccccc2Cl)C1", "score": -0.6940774321556091, "best_so_far": 0.09763296693563461}
+{"call": 35522, "smiles": "Cc1noc(C)c1C(=O)N[C@H]1CCO[C@H](c2ccccc2Cl)C1", "score": -0.9076943397521973, "best_so_far": 0.09763296693563461}
+{"call": 35523, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2c(C)noc2C)CC1", "score": -0.8400788307189941, "best_so_far": 0.09763296693563461}
+{"call": 35524, "smiles": "Cc1nn(-c2ccccc2F)cc1C(=O)Nc1ccc(F)cc1", "score": -0.711693286895752, "best_so_far": 0.09763296693563461}
+{"call": 35525, "smiles": "Cc1c(C(=O)Nc2ccc(F)cc2)cnn1-c1ccccc1Cl", "score": -0.6580402851104736, "best_so_far": 0.09763296693563461}
+{"call": 35526, "smiles": "Cc1c(C(=O)NC2CC[NH+](C)CC2)cnn1-c1ccccc1Cl", "score": -0.643806517124176, "best_so_far": 0.09763296693563461}
+{"call": 35527, "smiles": "Cc1c(C(=O)NC2CC[NH+](C)CC2)cnn1-c1ccccc1Cl", "score": -0.6402055621147156, "best_so_far": 0.09763296693563461}
+{"call": 35528, "smiles": "Cc1noc(C)c1C(=O)N1CC[NH+](Cc2ccccc2O)CC1", "score": -0.9512308239936829, "best_so_far": 0.09763296693563461}
+{"call": 35529, "smiles": "Cc1noc(C)c1C(=O)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.8113811612129211, "best_so_far": 0.09763296693563461}
+{"call": 35530, "smiles": "Cc1noc(C)c1C(=O)N1CC[NH+](Cc2ccccc2O)CC1", "score": -0.9472866058349609, "best_so_far": 0.09763296693563461}
+{"call": 35531, "smiles": "Cc1noc(C)c1C(=O)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.8244999647140503, "best_so_far": 0.09763296693563461}
+{"call": 35532, "smiles": "Cc1c(NC(=O)[C@@H]2CCC[C@H](O)C2)cnn1-c1ccccc1F", "score": -0.8007741570472717, "best_so_far": 0.09763296693563461}
+{"call": 35533, "smiles": "Cc1c(C(=O)N[C@@H]2CCC[C@@H](O)C2)cnn1-c1ccccc1Cl", "score": -0.7967339158058167, "best_so_far": 0.09763296693563461}
+{"call": 35534, "smiles": "Cc1c(C(=O)N[C@H]2CCC[C@@H](O)C2)cnn1-c1ccccc1Cl", "score": -0.7966172695159912, "best_so_far": 0.09763296693563461}
+{"call": 35535, "smiles": "Cc1c(NC(=O)[C@H]2CCC[C@@H]([NH3+])C2)cnn1-c1ccccc1Cl", "score": -0.5677539706230164, "best_so_far": 0.09763296693563461}
+{"call": 35536, "smiles": "N#CC(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1", "score": -0.5889865159988403, "best_so_far": 0.09763296693563461}
+{"call": 35537, "smiles": "N#C[C@@H](C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1", "score": -0.5510225296020508, "best_so_far": 0.09763296693563461}
+{"call": 35538, "smiles": "OC(CN1CCN(c2ccc(F)cc2)CC1)=NCCc1ccc(Cl)cc1", "score": -0.9053480625152588, "best_so_far": 0.09763296693563461}
+{"call": 35539, "smiles": "Cc1ccc(C(C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -0.7787585854530334, "best_so_far": 0.09763296693563461}
+{"call": 35540, "smiles": "O=C(C(=O)N1CCCC(c2ccccc2)C1)c1ccc2c(c1)OCO2", "score": -0.9819950461387634, "best_so_far": 0.09763296693563461}
+{"call": 35541, "smiles": "O=C(C(=O)N1CCCC(c2ccccc2)C1)N1CCCc2ccccc2C1", "score": -0.805054247379303, "best_so_far": 0.09763296693563461}
+{"call": 35542, "smiles": "O=C(Nc1nccs1)C(=O)N1CCCC(c2ccccc2)C1", "score": -1.22517728805542, "best_so_far": 0.09763296693563461}
+{"call": 35543, "smiles": "O=C(C(=O)N1CCCC(c2ccccc2)C1)N1CCc2ccccc2CC1", "score": -0.7981783151626587, "best_so_far": 0.09763296693563461}
+{"call": 35544, "smiles": "Cc1n[nH]c(C)c1C(=O)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.6485924124717712, "best_so_far": 0.09763296693563461}
+{"call": 35545, "smiles": "Cc1noc(C)c1C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.7493337392807007, "best_so_far": 0.09763296693563461}
+{"call": 35546, "smiles": "Cc1n[nH]c(C)c1C(=O)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.6636609435081482, "best_so_far": 0.09763296693563461}
+{"call": 35547, "smiles": "Cc1noc(C)c1C(=O)N1CC[NH+](Cc2ccccc2O)CC1", "score": -0.9473512172698975, "best_so_far": 0.09763296693563461}
+{"call": 35548, "smiles": "Cc1nn(-c2ccccc2Cl)cc1NC(=O)c1ccc(F)cc1", "score": -0.6748425364494324, "best_so_far": 0.09763296693563461}
+{"call": 35549, "smiles": "Cc1c(NC(=O)c2ccc(F)cc2)cnn1-c1ccccc1Cl", "score": -0.7678565979003906, "best_so_far": 0.09763296693563461}
+{"call": 35550, "smiles": "Cc1ccc(C(=O)Nc2cnn(-c3ccccc3Cl)c2C)cc1", "score": -0.841249942779541, "best_so_far": 0.09763296693563461}
+{"call": 35551, "smiles": "Cc1ccc(C(=O)Nc2cnn(-c3ccccc3F)c2C)cn1", "score": -0.796398401260376, "best_so_far": 0.09763296693563461}
+{"call": 35552, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)s1", "score": -1.0498403310775757, "best_so_far": 0.09763296693563461}
+{"call": 35553, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9519872069358826, "best_so_far": 0.09763296693563461}
+{"call": 35554, "smiles": "COc1ccc(CNC(=O)c2ccc(C)s2)cc1", "score": -1.575514316558838, "best_so_far": 0.09763296693563461}
+{"call": 35555, "smiles": "O=C1CCCN(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)C1", "score": -1.4571565389633179, "best_so_far": 0.09763296693563461}
+{"call": 35556, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.2391526699066162, "best_so_far": 0.09763296693563461}
+{"call": 35557, "smiles": "Cc1ccc(NC(=O)c2ccc(C3CCOCC3)cc2)c(C)c1", "score": -1.1524304151535034, "best_so_far": 0.09763296693563461}
+{"call": 35558, "smiles": "CC(C)c1ccc(C(=O)N2CCC([NH+]3CCOCC3)CC2)cc1", "score": -1.1168006658554077, "best_so_far": 0.09763296693563461}
+{"call": 35559, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0093233585357666, "best_so_far": 0.09763296693563461}
+{"call": 35560, "smiles": "C[C@H](NC(=O)CC[NH+]1CCO[C@@H](C)C1)c1ccc(Br)cc1", "score": -1.3490792512893677, "best_so_far": 0.09763296693563461}
+{"call": 35561, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0666793584823608, "best_so_far": 0.09763296693563461}
+{"call": 35562, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.7865644693374634, "best_so_far": 0.09763296693563461}
+{"call": 35563, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.8457801342010498, "best_so_far": 0.09763296693563461}
+{"call": 35564, "smiles": "Cc1cc(C(=O)N[C@H]2CCCN(c3cc(C)on3)C2)no1", "score": -1.1314834356307983, "best_so_far": 0.09763296693563461}
+{"call": 35565, "smiles": "CC1(O)CCN(C(=O)Nc2ccc(-c3ccco3)cc2)C1", "score": -1.546510934829712, "best_so_far": 0.09763296693563461}
+{"call": 35566, "smiles": "C[C@@H]1C[NH+](CCNC(=O)C(C)(C)c2ccccc2)CCO1", "score": -1.547593593597412, "best_so_far": 0.09763296693563461}
+{"call": 35567, "smiles": "CC(C)Cc1ccc(C(=O)NC2C[C@@H](C)O[C@H](C)C2)cc1", "score": -1.3591830730438232, "best_so_far": 0.09763296693563461}
+{"call": 35568, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.901540219783783, "best_so_far": 0.09763296693563461}
+{"call": 35569, "smiles": "Cc1ccc(O)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.181252360343933, "best_so_far": 0.09763296693563461}
+{"call": 35570, "smiles": "Cc1nc2ccccc2n1CC(=O)OCc1ccccc1", "score": -1.4902219772338867, "best_so_far": 0.09763296693563461}
+{"call": 35571, "smiles": "O=C(Nc1ccccc1F)N1CCC(O)(c2ccccc2)CC1", "score": -1.3799787759780884, "best_so_far": 0.09763296693563461}
+{"call": 35572, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2cccc(F)c2)CC1", "score": -1.2054705619812012, "best_so_far": 0.09763296693563461}
+{"call": 35573, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565112829208374, "best_so_far": 0.09763296693563461}
+{"call": 35574, "smiles": "Cc1ccc(NCc2ccc(-c3ccc(C)cc3)cc2)cc1", "score": -1.3767619132995605, "best_so_far": 0.09763296693563461}
+{"call": 35575, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.456783413887024, "best_so_far": 0.09763296693563461}
+{"call": 35576, "smiles": "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "score": -1.1380079984664917, "best_so_far": 0.09763296693563461}
+{"call": 35577, "smiles": "O=C(N[C@H]1CCO[C@@H](c2cccc(F)c2)C1)c1ccccc1O", "score": -1.169586420059204, "best_so_far": 0.09763296693563461}
+{"call": 35578, "smiles": "Cn1cc(CC(=O)N[C@@H]2CCC[C@H]2c2ccccc2)cn1", "score": -1.3932876586914062, "best_so_far": 0.09763296693563461}
+{"call": 35579, "smiles": "Cc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -0.9536784291267395, "best_so_far": 0.09763296693563461}
+{"call": 35580, "smiles": "CC(=O)c1cccc(NC(=O)[C@@H]2CCc3ccccc3C2)c1", "score": -1.1141921281814575, "best_so_far": 0.09763296693563461}
+{"call": 35581, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@@H](C)O1", "score": -1.505415678024292, "best_so_far": 0.09763296693563461}
+{"call": 35582, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1117868423461914, "best_so_far": 0.09763296693563461}
+{"call": 35583, "smiles": "C[C@@H]1C[NH+](C)CCN1C(=O)Nc1ccccc1-c1ccccc1", "score": -1.248287558555603, "best_so_far": 0.09763296693563461}
+{"call": 35584, "smiles": "O=C(c1cccnc1)N1CC[NH+](Cc2cccc(Cl)c2F)CC1", "score": -0.8455018997192383, "best_so_far": 0.09763296693563461}
+{"call": 35585, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9522119760513306, "best_so_far": 0.09763296693563461}
+{"call": 35586, "smiles": "O=C(c1ccncc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9615006446838379, "best_so_far": 0.09763296693563461}
+{"call": 35587, "smiles": "C[C@@H]1CCCCN1C(=O)[C@@H]1CCC[NH+](Cc2ccc(F)cc2)C1", "score": -1.0977929830551147, "best_so_far": 0.09763296693563461}
+{"call": 35588, "smiles": "CC1(C)CN(C(=O)NC2CC(c3ccccc3)C2)CCO1", "score": -1.5249196290969849, "best_so_far": 0.09763296693563461}
+{"call": 35589, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7077129483222961, "best_so_far": 0.09763296693563461}
+{"call": 35590, "smiles": "Cc1cc(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)ccc1F", "score": -1.1055952310562134, "best_so_far": 0.09763296693563461}
+{"call": 35591, "smiles": "C[C@@H]1CN(C(=O)Nc2ncccc2Cl)CC[C@H]1c1ccccc1", "score": -0.8258044719696045, "best_so_far": 0.09763296693563461}
+{"call": 35592, "smiles": "Cc1cc(NC(=O)c2scnc2-c2ccc(F)cc2)no1", "score": -1.0594183206558228, "best_so_far": 0.09763296693563461}
+{"call": 35593, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0692768096923828, "best_so_far": 0.09763296693563461}
+{"call": 35594, "smiles": "Cc1cc2ccccc2n1Cc1ccc(NC(=O)O)cc1", "score": -1.2571439743041992, "best_so_far": 0.09763296693563461}
+{"call": 35595, "smiles": "O=C(Cn1cc2ccccc2n1)NCc1ccc(I)cc1", "score": -1.1536375284194946, "best_so_far": 0.09763296693563461}
+{"call": 35596, "smiles": "Nc1ccc(F)c(C(=O)Nc2ccc(N3CCCCC3)cc2)c1", "score": -0.9806936979293823, "best_so_far": 0.09763296693563461}
+{"call": 35597, "smiles": "O=C(c1ccc2cc(Br)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5065385699272156, "best_so_far": 0.09763296693563461}
+{"call": 35598, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1990623474121094, "best_so_far": 0.09763296693563461}
+{"call": 35599, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9397660493850708, "best_so_far": 0.09763296693563461}
+{"call": 35600, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0750247240066528, "best_so_far": 0.09763296693563461}
+{"call": 35601, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.4279286861419678, "best_so_far": 0.09763296693563461}
+{"call": 35602, "smiles": "CC(C)(O)CCC(=O)Nc1ccc(OCC(=O)O)cc1", "score": -1.6485201120376587, "best_so_far": 0.09763296693563461}
+{"call": 35603, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -0.9868433475494385, "best_so_far": 0.09763296693563461}
+{"call": 35604, "smiles": "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.4104443788528442, "best_so_far": 0.09763296693563461}
+{"call": 35605, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0439655780792236, "best_so_far": 0.09763296693563461}
+{"call": 35606, "smiles": "O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1)[C@H]1CC[C@H](F)C1", "score": -1.020094871520996, "best_so_far": 0.09763296693563461}
+{"call": 35607, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1Br", "score": -0.8656381964683533, "best_so_far": 0.09763296693563461}
+{"call": 35608, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172484874725342, "best_so_far": 0.09763296693563461}
+{"call": 35609, "smiles": "Cc1ccc(F)c(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c1", "score": -1.0384105443954468, "best_so_far": 0.09763296693563461}
+{"call": 35610, "smiles": "O=C(Nc1csc(-c2ccccc2)n1)[C@H]1CC[NH+]2CCC[C@H]2C1", "score": -1.0146751403808594, "best_so_far": 0.09763296693563461}
+{"call": 35611, "smiles": "Nc1cc(Cl)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.0366466045379639, "best_so_far": 0.09763296693563461}
+{"call": 35612, "smiles": "Cc1ccc(C[C@@H]2CCCN2C(=O)c2ccc(C)o2)cc1", "score": -1.3180738687515259, "best_so_far": 0.09763296693563461}
+{"call": 35613, "smiles": "Cn1cc(C(=O)N2CCCC2Cc2ccc(Cl)cc2)cn1", "score": -1.0278173685073853, "best_so_far": 0.09763296693563461}
+{"call": 35614, "smiles": "Cc1ncccc1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.8796705603599548, "best_so_far": 0.09763296693563461}
+{"call": 35615, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCCC[C@@H]2c2ccccc2)cc1", "score": -1.1444449424743652, "best_so_far": 0.09763296693563461}
+{"call": 35616, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43791937828063965, "best_so_far": 0.09763296693563461}
+{"call": 35617, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6258687376976013, "best_so_far": 0.09763296693563461}
+{"call": 35618, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7643333077430725, "best_so_far": 0.09763296693563461}
+{"call": 35619, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5814523100852966, "best_so_far": 0.09763296693563461}
+{"call": 35620, "smiles": "O=C(CNC(=O)c1cc2ccccc2o1)c1ccc(F)cc1", "score": -1.1932936906814575, "best_so_far": 0.09763296693563461}
+{"call": 35621, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.9359552264213562, "best_so_far": 0.09763296693563461}
+{"call": 35622, "smiles": "O=C(Nc1nc2ccccc2o1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9189807772636414, "best_so_far": 0.09763296693563461}
+{"call": 35623, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -1.0997990369796753, "best_so_far": 0.09763296693563461}
+{"call": 35624, "smiles": "C[C@H]1CN(C(=O)Nc2ccccc2F)CC[C@H]1c1ccccc1", "score": -1.1231821775436401, "best_so_far": 0.09763296693563461}
+{"call": 35625, "smiles": "CC1(C)CN(C(=O)NCC(C)(O)c2ccccc2)CCO1", "score": -1.6084723472595215, "best_so_far": 0.09763296693563461}
+{"call": 35626, "smiles": "O=C(Nc1ncccc1I)N1CCC(O)(c2ccccc2)CC1", "score": -1.1032065153121948, "best_so_far": 0.09763296693563461}
+{"call": 35627, "smiles": "C[C@H]1CN(C(=O)Nc2ncccc2O)CCN1c1ccccc1", "score": -1.1458295583724976, "best_so_far": 0.09763296693563461}
+{"call": 35628, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1", "score": -1.0171754360198975, "best_so_far": 0.09763296693563461}
+{"call": 35629, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.1996158361434937, "best_so_far": 0.09763296693563461}
+{"call": 35630, "smiles": "Cc1cccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)c1", "score": -1.105311393737793, "best_so_far": 0.09763296693563461}
+{"call": 35631, "smiles": "O=C(c1cccnc1)N1CC[NH+](Cc2ccc(F)cc2Cl)CC1", "score": -0.8694997429847717, "best_so_far": 0.09763296693563461}
+{"call": 35632, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.20328688621521, "best_so_far": 0.09763296693563461}
+{"call": 35633, "smiles": "Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)c1", "score": -1.1115764379501343, "best_so_far": 0.09763296693563461}
+{"call": 35634, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.1710656881332397, "best_so_far": 0.09763296693563461}
+{"call": 35635, "smiles": "Cc1ncc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.8351618647575378, "best_so_far": 0.09763296693563461}
+{"call": 35636, "smiles": "Cc1ncc(C(=O)N2CCC[C@@H]2Cc2ccc(F)cc2)o1", "score": -1.1441532373428345, "best_so_far": 0.09763296693563461}
+{"call": 35637, "smiles": "Cc1ccc(C[C@H]2CCCN(C(=O)c3ccccc3O)C2)cc1", "score": -1.1484992504119873, "best_so_far": 0.09763296693563461}
+{"call": 35638, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0224922895431519, "best_so_far": 0.09763296693563461}
+{"call": 35639, "smiles": "Cc1cccc(CN2CCN(C(=O)c3ccccc3N)CC2)c1", "score": -1.1170485019683838, "best_so_far": 0.09763296693563461}
+{"call": 35640, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Br)cc2)s1", "score": -1.1304394006729126, "best_so_far": 0.09763296693563461}
+{"call": 35641, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)no1", "score": -1.1403934955596924, "best_so_far": 0.09763296693563461}
+{"call": 35642, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.868393063545227, "best_so_far": 0.09763296693563461}
+{"call": 35643, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0260547399520874, "best_so_far": 0.09763296693563461}
+{"call": 35644, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.0421169996261597, "best_so_far": 0.09763296693563461}
+{"call": 35645, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39532214403152466, "best_so_far": 0.09763296693563461}
+{"call": 35646, "smiles": "O=C([C@H]1CCc2cc(F)ccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.48603183031082153, "best_so_far": 0.09763296693563461}
+{"call": 35647, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0221977233886719, "best_so_far": 0.09763296693563461}
+{"call": 35648, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6471403241157532, "best_so_far": 0.09763296693563461}
+{"call": 35649, "smiles": "Cc1ncc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.395411878824234, "best_so_far": 0.09763296693563461}
+{"call": 35650, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7579796314239502, "best_so_far": 0.09763296693563461}
+{"call": 35651, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.379771888256073, "best_so_far": 0.09763296693563461}
+{"call": 35652, "smiles": "Cc1nc2ccccc2nc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.33226001262664795, "best_so_far": 0.09763296693563461}
+{"call": 35653, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.35871657729148865, "best_so_far": 0.09763296693563461}
+{"call": 35654, "smiles": "O=C(c1cc(Cl)cc2ncccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.33268365263938904, "best_so_far": 0.09763296693563461}
+{"call": 35655, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc4ccccc4cc3C)CC2)cc1", "score": -0.7686143517494202, "best_so_far": 0.09763296693563461}
+{"call": 35656, "smiles": "O=C([C@@H]1CCc2cc(F)ccc2O1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6027091145515442, "best_so_far": 0.09763296693563461}
+{"call": 35657, "smiles": "O=C([C@H]1CCc2cc(O)ccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.693283200263977, "best_so_far": 0.09763296693563461}
+{"call": 35658, "smiles": "O=C([C@@H]1CCc2cc(O)ccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6171405911445618, "best_so_far": 0.09763296693563461}
+{"call": 35659, "smiles": "Cc1ccc(N2CCN(C(=O)[C@H]3CCc4ccc(C)cc4C3)CC2)cc1", "score": -0.6350818276405334, "best_so_far": 0.09763296693563461}
+{"call": 35660, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5449369549751282, "best_so_far": 0.09763296693563461}
+{"call": 35661, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.9134917855262756, "best_so_far": 0.09763296693563461}
+{"call": 35662, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)cc1", "score": -0.48488399386405945, "best_so_far": 0.09763296693563461}
+{"call": 35663, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7391707301139832, "best_so_far": 0.09763296693563461}
+{"call": 35664, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6253693699836731, "best_so_far": 0.09763296693563461}
+{"call": 35665, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846420526504517, "best_so_far": 0.09763296693563461}
+{"call": 35666, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3914020359516144, "best_so_far": 0.09763296693563461}
+{"call": 35667, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3914158344268799, "best_so_far": 0.09763296693563461}
+{"call": 35668, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.602994978427887, "best_so_far": 0.09763296693563461}
+{"call": 35669, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.40367385745048523, "best_so_far": 0.09763296693563461}
+{"call": 35670, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45847630500793457, "best_so_far": 0.09763296693563461}
+{"call": 35671, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5744242668151855, "best_so_far": 0.09763296693563461}
+{"call": 35672, "smiles": "Cn1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "score": -0.7908297777175903, "best_so_far": 0.09763296693563461}
+{"call": 35673, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.059033751487732, "best_so_far": 0.09763296693563461}
+{"call": 35674, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.102015495300293, "best_so_far": 0.09763296693563461}
+{"call": 35675, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1587456464767456, "best_so_far": 0.09763296693563461}
+{"call": 35676, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -1.0047430992126465, "best_so_far": 0.09763296693563461}
+{"call": 35677, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9764906167984009, "best_so_far": 0.09763296693563461}
+{"call": 35678, "smiles": "O=C(NC1CCN(c2ccc(O)cc2)CC1)c1ccccc1F", "score": -1.073771357536316, "best_so_far": 0.09763296693563461}
+{"call": 35679, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3Br)CC2)cc1", "score": -0.9245962500572205, "best_so_far": 0.09763296693563461}
+{"call": 35680, "smiles": "O=C(NC1CCC(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9440878629684448, "best_so_far": 0.09763296693563461}
+{"call": 35681, "smiles": "CC(=O)c1ccccc1NC(=O)N1CC(C)OC(C)C1", "score": -1.3629534244537354, "best_so_far": 0.09763296693563461}
+{"call": 35682, "smiles": "O=C(NCc1cccc(Br)c1)N1CCC2(CCOCC2)C1", "score": -1.4634805917739868, "best_so_far": 0.09763296693563461}
+{"call": 35683, "smiles": "Fc1ccc(CNC2CCN(c3cccc(F)c3)CC2)cc1", "score": -1.1388450860977173, "best_so_far": 0.09763296693563461}
+{"call": 35684, "smiles": "C[C@@H]1CCCCN1C(=O)N[C@@H]1CN(c2ccccc2)CC1=O", "score": -1.30757737159729, "best_so_far": 0.09763296693563461}
+{"call": 35685, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.2120325565338135, "best_so_far": 0.09763296693563461}
+{"call": 35686, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9317203164100647, "best_so_far": 0.09763296693563461}
+{"call": 35687, "smiles": "Fc1cc(-c2ccc(NCc3ccccc3)cc2)ccc1Cl", "score": -1.1253496408462524, "best_so_far": 0.09763296693563461}
+{"call": 35688, "smiles": "O=C(Nc1cccnc1N1CCCCC1)c1ccc(F)cc1F", "score": -0.813782274723053, "best_so_far": 0.09763296693563461}
+{"call": 35689, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.1754188537597656, "best_so_far": 0.09763296693563461}
+{"call": 35690, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.1279120445251465, "best_so_far": 0.09763296693563461}
+{"call": 35691, "smiles": "O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)CCC2", "score": -1.3373314142227173, "best_so_far": 0.09763296693563461}
+{"call": 35692, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2169843912124634, "best_so_far": 0.09763296693563461}
+{"call": 35693, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2F)nn1", "score": -0.6761336326599121, "best_so_far": 0.09763296693563461}
+{"call": 35694, "smiles": "COc1ccc(CN2CCN(C(=O)C(C)(C)C)CC2)cc1", "score": -1.336082935333252, "best_so_far": 0.09763296693563461}
+{"call": 35695, "smiles": "CC(C)c1nc2ccc(NC(=O)C[C@@H]3CCCc4ccccc43)cc2[nH]1", "score": -0.6074389815330505, "best_so_far": 0.09763296693563461}
+{"call": 35696, "smiles": "Cc1ccc([C@H]2CCC[C@H]2NC(=O)c2cc(C)on2)cc1", "score": -1.1656910181045532, "best_so_far": 0.09763296693563461}
+{"call": 35697, "smiles": "O=C(Nc1ccc(-c2ncco2)cc1)c1csc2ccccc12", "score": -1.021690845489502, "best_so_far": 0.09763296693563461}
+{"call": 35698, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2cnccc2o1", "score": -0.9489050507545471, "best_so_far": 0.09763296693563461}
+{"call": 35699, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.036571979522705, "best_so_far": 0.09763296693563461}
+{"call": 35700, "smiles": "CC(C)(C)[NH+]1CCC(NC(=O)[C@@H]2CC23CCOCC3)CC1", "score": -1.3563727140426636, "best_so_far": 0.09763296693563461}
+{"call": 35701, "smiles": "C[C@H](CCC(=O)[O-])NC(=O)c1cccc(-c2ccccc2)c1", "score": -1.4848684072494507, "best_so_far": 0.09763296693563461}
+{"call": 35702, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)s1", "score": -0.9386517405509949, "best_so_far": 0.09763296693563461}
+{"call": 35703, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ncccc3Cl)CC2)cc1", "score": -0.8457409143447876, "best_so_far": 0.09763296693563461}
+{"call": 35704, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2ccccc2F)C1", "score": -0.9498274922370911, "best_so_far": 0.09763296693563461}
+{"call": 35705, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccccc1-c1ccccc1", "score": -1.0454133749008179, "best_so_far": 0.09763296693563461}
+{"call": 35706, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9506600499153137, "best_so_far": 0.09763296693563461}
+{"call": 35707, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4355065822601318, "best_so_far": 0.09763296693563461}
+{"call": 35708, "smiles": "Cc1cccnc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9154857993125916, "best_so_far": 0.09763296693563461}
+{"call": 35709, "smiles": "Cc1cc(F)ccc1NC(=O)c1cn(-c2ccccc2)nc1C", "score": -0.8780896663665771, "best_so_far": 0.09763296693563461}
+{"call": 35710, "smiles": "O=C1C[NH+]2CCC[C@@H](CN1)C2", "score": -1.8379052877426147, "best_so_far": 0.09763296693563461}
+{"call": 35711, "smiles": "Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(C)C)c1", "score": -0.6278016567230225, "best_so_far": 0.09763296693563461}
+{"call": 35712, "smiles": "CC(C)c1ccc(NC(=O)C(C)(C)C)cc1C(C)C", "score": -0.9974287748336792, "best_so_far": 0.09763296693563461}
+{"call": 35713, "smiles": "Cc1cc(Cl)c(NC(=O)c2ccc(C(C)C)cc2)cc1C", "score": -0.7468629479408264, "best_so_far": 0.09763296693563461}
+{"call": 35714, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@H]1CC[NH+](C(C)C)[C@@H](C)C1", "score": -0.6427450180053711, "best_so_far": 0.09763296693563461}
+{"call": 35715, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1F", "score": -0.9030998349189758, "best_so_far": 0.09763296693563461}
+{"call": 35716, "smiles": "Cc1ccc(NC(=O)c2ccccc2-c2ccccc2)c(C)c1", "score": -1.2279958724975586, "best_so_far": 0.09763296693563461}
+{"call": 35717, "smiles": "O=CNCCc1ccccc1", "score": -2.0241634845733643, "best_so_far": 0.09763296693563461}
+{"call": 35718, "smiles": "Cc1ccc(NC(=O)c2ccccc2N2CCCCC2)c(N)c1", "score": -1.0038478374481201, "best_so_far": 0.09763296693563461}
+{"call": 35719, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -1.4972448348999023, "best_so_far": 0.09763296693563461}
+{"call": 35720, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(F)cc1F", "score": -0.7931831479072571, "best_so_far": 0.09763296693563461}
+{"call": 35721, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ncccc3F)CC2)cc1", "score": -0.9318902492523193, "best_so_far": 0.09763296693563461}
+{"call": 35722, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0778082609176636, "best_so_far": 0.09763296693563461}
+{"call": 35723, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1Cl", "score": -0.9506482481956482, "best_so_far": 0.09763296693563461}
+{"call": 35724, "smiles": "[NH3+]c1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0561461448669434, "best_so_far": 0.09763296693563461}
+{"call": 35725, "smiles": "O=C(NC1CCCCCC1)N1CCC(c2ccc(Br)cc2)CC1", "score": -1.0810481309890747, "best_so_far": 0.09763296693563461}
+{"call": 35726, "smiles": "O=C(NC1CCCCC1)[C@@H]1CCCO[C@H]1c1ccc(Cl)cc1Cl", "score": -0.9136196970939636, "best_so_far": 0.09763296693563461}
+{"call": 35727, "smiles": "Cc1cccc(-c2cc(C(=O)Nc3ccn(C)n3)no2)c1", "score": -1.1816651821136475, "best_so_far": 0.09763296693563461}
+{"call": 35728, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3cccc(F)c3)C2)s1", "score": -1.019711971282959, "best_so_far": 0.09763296693563461}
+{"call": 35729, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202220916748047, "best_so_far": 0.09763296693563461}
+{"call": 35730, "smiles": "O=C(N[C@@H]1C[NH2+]CCC12C[C@@H]2c1ccccc1)c1ccccc1", "score": -1.2820028066635132, "best_so_far": 0.09763296693563461}
+{"call": 35731, "smiles": "CN1C(=O)N(c2ccc(NC(=O)C(C)(C)C)cc2)C1=O", "score": -1.1064592599868774, "best_so_far": 0.09763296693563461}
+{"call": 35732, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3425636291503906, "best_so_far": 0.09763296693563461}
+{"call": 35733, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0378912687301636, "best_so_far": 0.09763296693563461}
+{"call": 35734, "smiles": "CN(C)c1ccc(NC(=O)CCc2ccc(Br)cc2)cc1", "score": -1.284155249595642, "best_so_far": 0.09763296693563461}
+{"call": 35735, "smiles": "O=C(c1cnc2ccc(O)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5909186601638794, "best_so_far": 0.09763296693563461}
+{"call": 35736, "smiles": "O=C(Nc1ccccc1F)c1ccc(F)cc1", "score": -1.6303622722625732, "best_so_far": 0.09763296693563461}
+{"call": 35737, "smiles": "C[C@@H](Cc1ccc(Br)cc1)NC(=O)N1CCc2ccccc2C1", "score": -0.9446045160293579, "best_so_far": 0.09763296693563461}
+{"call": 35738, "smiles": "CCc1ccc(C(=O)N2CCN(c3cccc(N)c3)CC2)cc1", "score": -1.0257316827774048, "best_so_far": 0.09763296693563461}
+{"call": 35739, "smiles": "Cc1ccc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)s1", "score": -1.0329700708389282, "best_so_far": 0.09763296693563461}
+{"call": 35740, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.279365062713623, "best_so_far": 0.09763296693563461}
+{"call": 35741, "smiles": "Cc1ccc(NC(=O)N2CCCN(c3ccccc3)CC2)cc1", "score": -1.3793071508407593, "best_so_far": 0.09763296693563461}
+{"call": 35742, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)C2)c(Cl)c1", "score": -0.9740912914276123, "best_so_far": 0.09763296693563461}
+{"call": 35743, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.35933828353881836, "best_so_far": 0.09763296693563461}
+{"call": 35744, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8856186270713806, "best_so_far": 0.09763296693563461}
+{"call": 35745, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4697795510292053, "best_so_far": 0.09763296693563461}
+{"call": 35746, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6267097592353821, "best_so_far": 0.09763296693563461}
+{"call": 35747, "smiles": "CC(C)N1CC[C@@H](NC(=O)c2ccc(Cl)c(F)c2)C1=O", "score": -0.6427963376045227, "best_so_far": 0.09763296693563461}
+{"call": 35748, "smiles": "CC(C)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1", "score": -1.280480146408081, "best_so_far": 0.09763296693563461}
+{"call": 35749, "smiles": "CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1", "score": -1.0901811122894287, "best_so_far": 0.09763296693563461}
+{"call": 35750, "smiles": "Cc1cc(C)c(NC(=O)c2ccc(C(C)C)cc2)c(C)c1", "score": -0.8866703510284424, "best_so_far": 0.09763296693563461}
+{"call": 35751, "smiles": "Cc1cc(Br)cc(Br)c1NC(=O)c1cccc(C(C)C)n1", "score": -0.4715162217617035, "best_so_far": 0.09763296693563461}
+{"call": 35752, "smiles": "Cc1cc(Br)cc(C)c1NC(=O)c1ccc(C(C)C)nc1", "score": -0.6009111404418945, "best_so_far": 0.09763296693563461}
+{"call": 35753, "smiles": "CC(C)[C@@H]1OCCC[C@@H]1NC(=O)N1CCC2(CCO2)CC1", "score": -1.462345004081726, "best_so_far": 0.09763296693563461}
+{"call": 35754, "smiles": "CC(C)c1ccc(C(=O)N[C@@H]2CC[C@]3(CC[NH2+]C3)C2)cc1", "score": -1.3415627479553223, "best_so_far": 0.09763296693563461}
+{"call": 35755, "smiles": "CC(C)n1ccc(C(=O)Nc2nc3ccc(F)cc3s2)n1", "score": -0.5557003617286682, "best_so_far": 0.09763296693563461}
+{"call": 35756, "smiles": "CC(C)c1ccc(C(=O)Nc2ccc3c(c2)CCO3)cc1", "score": -1.2871346473693848, "best_so_far": 0.09763296693563461}
+{"call": 35757, "smiles": "CC(C)c1cc(C(=O)N[C@H]2CCNC(=O)C2)ccc1I", "score": -0.8674430251121521, "best_so_far": 0.09763296693563461}
+{"call": 35758, "smiles": "CC(C)c1ccc(C(=O)NC2Cc3ccccc3C2)cc1", "score": -1.2535573244094849, "best_so_far": 0.09763296693563461}
+{"call": 35759, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.911401093006134, "best_so_far": 0.09763296693563461}
+{"call": 35760, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)nc1", "score": -0.7160761952400208, "best_so_far": 0.09763296693563461}
+{"call": 35761, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)nc1", "score": -0.7158339023590088, "best_so_far": 0.09763296693563461}
+{"call": 35762, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(F)c1", "score": -0.9304362535476685, "best_so_far": 0.09763296693563461}
+{"call": 35763, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.997714102268219, "best_so_far": 0.09763296693563461}
+{"call": 35764, "smiles": "[NH3+][C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9659982323646545, "best_so_far": 0.09763296693563461}
+{"call": 35765, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@H]1c1ccc(O)cc1", "score": -1.2491480112075806, "best_so_far": 0.09763296693563461}
+{"call": 35766, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.8411639928817749, "best_so_far": 0.09763296693563461}
+{"call": 35767, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.819159984588623, "best_so_far": 0.09763296693563461}
+{"call": 35768, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.8900279998779297, "best_so_far": 0.09763296693563461}
+{"call": 35769, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9586345553398132, "best_so_far": 0.09763296693563461}
+{"call": 35770, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[NH+](C2CCCCC2)CC1", "score": -1.1572983264923096, "best_so_far": 0.09763296693563461}
+{"call": 35771, "smiles": "CCCCC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -1.3012313842773438, "best_so_far": 0.09763296693563461}
+{"call": 35772, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.057672381401062, "best_so_far": 0.09763296693563461}
+{"call": 35773, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.14786958694458, "best_so_far": 0.09763296693563461}
+{"call": 35774, "smiles": "Cc1ccc(Br)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -0.9536290764808655, "best_so_far": 0.09763296693563461}
+{"call": 35775, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273611545562744, "best_so_far": 0.09763296693563461}
+{"call": 35776, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6939421892166138, "best_so_far": 0.09763296693563461}
+{"call": 35777, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7015931010246277, "best_so_far": 0.09763296693563461}
+{"call": 35778, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5094449520111084, "best_so_far": 0.09763296693563461}
+{"call": 35779, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.8264555931091309, "best_so_far": 0.09763296693563461}
+{"call": 35780, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5240257382392883, "best_so_far": 0.09763296693563461}
+{"call": 35781, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4613416790962219, "best_so_far": 0.09763296693563461}
+{"call": 35782, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4785026013851166, "best_so_far": 0.09763296693563461}
+{"call": 35783, "smiles": "CC(C)c1cccc(C(=O)Nc2cc(Br)cc(Cl)c2O)n1", "score": -0.4901936948299408, "best_so_far": 0.09763296693563461}
+{"call": 35784, "smiles": "CC(C)c1cccc(C(=O)Nc2cc(Br)cc(Cl)c2O)n1", "score": -0.4795498251914978, "best_so_far": 0.09763296693563461}
+{"call": 35785, "smiles": "Cc1cc(C)c(NC(=O)c2cccc(C(C)C)n2)c(C)c1", "score": -0.755249559879303, "best_so_far": 0.09763296693563461}
+{"call": 35786, "smiles": "CC(C)c1cccc(C(=O)Nc2cc(Br)c(Br)cc2Cl)n1", "score": -0.2808316946029663, "best_so_far": 0.09763296693563461}
+{"call": 35787, "smiles": "Cc1ccc2nc(NC(=O)c3cnn(C(C)C)c3)sc2c1", "score": -0.7080885171890259, "best_so_far": 0.09763296693563461}
+{"call": 35788, "smiles": "CC(C)c1cc(C(=O)Nc2nc3ccc(F)cc3s2)no1", "score": -0.6925290822982788, "best_so_far": 0.09763296693563461}
+{"call": 35789, "smiles": "CC(C)n1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)n1", "score": -0.5610748529434204, "best_so_far": 0.09763296693563461}
+{"call": 35790, "smiles": "CC(C)n1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)n1", "score": -0.46296030282974243, "best_so_far": 0.09763296693563461}
+{"call": 35791, "smiles": "Cc1cc(N)cc(F)c1NC(=O)c1ccc(C(C)C)cc1", "score": -0.8370768427848816, "best_so_far": 0.09763296693563461}
+{"call": 35792, "smiles": "CC(C)c1ccc(C(=O)Nc2c(F)cc(F)cc2Br)cc1", "score": -0.4723818600177765, "best_so_far": 0.09763296693563461}
+{"call": 35793, "smiles": "Cc1cc(NC(=O)c2ccc(C(C)C)cc2)c(C)cc1Br", "score": -0.7946054935455322, "best_so_far": 0.09763296693563461}
+{"call": 35794, "smiles": "Cc1cc(O)cc(Br)c1NC(=O)c1ccc(C(C)C)cc1", "score": -0.8430640697479248, "best_so_far": 0.09763296693563461}
+{"call": 35795, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8872663378715515, "best_so_far": 0.09763296693563461}
+{"call": 35796, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "score": -0.4950340986251831, "best_so_far": 0.09763296693563461}
+{"call": 35797, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3450145721435547, "best_so_far": 0.09763296693563461}
+{"call": 35798, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2n1", "score": -0.6483413577079773, "best_so_far": 0.09763296693563461}
+{"call": 35799, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2C)cc1Cl", "score": -0.7612767815589905, "best_so_far": 0.09763296693563461}
+{"call": 35800, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(C(C)C)C2=O)cc1F", "score": -0.8469201922416687, "best_so_far": 0.09763296693563461}
+{"call": 35801, "smiles": "Cc1ccc(C(C)C)cc1NC(=O)c1ccc(Br)c(Cl)c1", "score": -0.6056568622589111, "best_so_far": 0.09763296693563461}
+{"call": 35802, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(C(C)C)C2=O)cc1F", "score": -0.8420336246490479, "best_so_far": 0.09763296693563461}
+{"call": 35803, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.9164312481880188, "best_so_far": 0.09763296693563461}
+{"call": 35804, "smiles": "O=C(Nc1ccc(O)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.9758363962173462, "best_so_far": 0.09763296693563461}
+{"call": 35805, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.9212832450866699, "best_so_far": 0.09763296693563461}
+{"call": 35806, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.7839385271072388, "best_so_far": 0.09763296693563461}
+{"call": 35807, "smiles": "NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.7107762098312378, "best_so_far": 0.09763296693563461}
+{"call": 35808, "smiles": "O=CNc1ccccc1", "score": -2.047834634780884, "best_so_far": 0.09763296693563461}
+{"call": 35809, "smiles": "NC(=O)c1ccccc1", "score": -1.9995478391647339, "best_so_far": 0.09763296693563461}
+{"call": 35810, "smiles": "COc1ccc(C(=O)N2C(C)C2c2ccc(F)cc2)cc1", "score": -1.0628302097320557, "best_so_far": 0.09763296693563461}
+{"call": 35811, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
+{"call": 35812, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 35813, "smiles": "O=CNC[C@@H]1CCCC[C@H]1c1ccccc1", "score": -1.7261766195297241, "best_so_far": 0.09763296693563461}
+{"call": 35814, "smiles": "COc1ccccc1C=O", "score": -2.0013527870178223, "best_so_far": 0.09763296693563461}
+{"call": 35815, "smiles": "NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.7061556577682495, "best_so_far": 0.09763296693563461}
+{"call": 35816, "smiles": "NC(=O)c1ccccc1-c1ccccc1", "score": -1.7582924365997314, "best_so_far": 0.09763296693563461}
+{"call": 35817, "smiles": "CN1CCN(C=O)CC1", "score": -2.0381295680999756, "best_so_far": 0.09763296693563461}
+{"call": 35818, "smiles": "CC(C)(C)C(=O)Nc1ccc(N)cc1", "score": -1.7242153882980347, "best_so_far": 0.09763296693563461}
+{"call": 35819, "smiles": "O=CNCC1CCOCC1", "score": -2.005699396133423, "best_so_far": 0.09763296693563461}
+{"call": 35820, "smiles": "O=CNc1ccccc1", "score": -2.0478336811065674, "best_so_far": 0.09763296693563461}
+{"call": 35821, "smiles": "O=CNCc1ccccc1", "score": -2.0145394802093506, "best_so_far": 0.09763296693563461}
+{"call": 35822, "smiles": "Cc1ccc(NC(=O)C2CCCC2)cc1", "score": -1.7395552396774292, "best_so_far": 0.09763296693563461}
+{"call": 35823, "smiles": "O=CNc1ccccc1", "score": -2.047835111618042, "best_so_far": 0.09763296693563461}
+{"call": 35824, "smiles": "Fc1ccccc1", "score": -2.140800952911377, "best_so_far": 0.09763296693563461}
+{"call": 35825, "smiles": "COC=O", "score": -2.2802093029022217, "best_so_far": 0.09763296693563461}
+{"call": 35826, "smiles": "O=CNC1C[NH+](Cc2ccccc2)C1", "score": -1.8397369384765625, "best_so_far": 0.09763296693563461}
+{"call": 35827, "smiles": "O=C(C1CCCCC1)N1CCN(C2CCNCC2)CC1", "score": -1.3480693101882935, "best_so_far": 0.09763296693563461}
+{"call": 35828, "smiles": "NC(=O)c1ccccc1", "score": -1.9995474815368652, "best_so_far": 0.09763296693563461}
+{"call": 35829, "smiles": "CC(=O)NC(C)O", "score": -2.09295916557312, "best_so_far": 0.09763296693563461}
+{"call": 35830, "smiles": "O=CN1CCN(C=O)CC1", "score": -1.9732756614685059, "best_so_far": 0.09763296693563461}
+{"call": 35831, "smiles": "O=CN1CCN(C=O)CC1", "score": -1.972964882850647, "best_so_far": 0.09763296693563461}
+{"call": 35832, "smiles": "O=CNCC1=CC=C1c1ccccc1", "score": -1.8208829164505005, "best_so_far": 0.09763296693563461}
+{"call": 35833, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 35834, "smiles": "Cc1ccccc1", "score": -2.126344680786133, "best_so_far": 0.09763296693563461}
+{"call": 35835, "smiles": "O=CNC1CCOCC1", "score": -2.037431001663208, "best_so_far": 0.09763296693563461}
+{"call": 35836, "smiles": "O=CN1CCNCC1", "score": -2.0593056678771973, "best_so_far": 0.09763296693563461}
+{"call": 35837, "smiles": "NC=O", "score": -2.332247257232666, "best_so_far": 0.09763296693563461}
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+{"call": 35841, "smiles": "COc1ccccc1CNC=O", "score": -1.8949165344238281, "best_so_far": 0.09763296693563461}
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+{"call": 35848, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
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+{"call": 35957, "smiles": "C[C@H]1CCC[C@H](C(=O)N[C@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.2139191627502441, "best_so_far": 0.09763296693563461}
+{"call": 35958, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)cc1", "score": -1.0600354671478271, "best_so_far": 0.09763296693563461}
+{"call": 35959, "smiles": "CC1(C)C[C@@H]1CNC(=O)C(=O)N1CC[NH+]2CCCC[C@H]12", "score": -1.1971997022628784, "best_so_far": 0.09763296693563461}
+{"call": 35960, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(c2cccc(O)c2)CC1", "score": -1.1129900217056274, "best_so_far": 0.09763296693563461}
+{"call": 35961, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2093181610107422, "best_so_far": 0.09763296693563461}
+{"call": 35962, "smiles": "Nc1cc(O)ccc1NC(=O)c1ccc(-c2ccccc2)cn1", "score": -1.0470212697982788, "best_so_far": 0.09763296693563461}
+{"call": 35963, "smiles": "Cc1ncncc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -0.8691092133522034, "best_so_far": 0.09763296693563461}
+{"call": 35964, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "score": -1.3834831714630127, "best_so_far": 0.09763296693563461}
+{"call": 35965, "smiles": "C[C@H](C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccccc1", "score": -1.4668912887573242, "best_so_far": 0.09763296693563461}
+{"call": 35966, "smiles": "Cc1ccc(N)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1", "score": -1.1025210618972778, "best_so_far": 0.09763296693563461}
+{"call": 35967, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5836296081542969, "best_so_far": 0.09763296693563461}
+{"call": 35968, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1622916460037231, "best_so_far": 0.09763296693563461}
+{"call": 35969, "smiles": "Cc1ccc(C(=O)N2CCC([C@H](O)c3ccccc3)CC2)cn1", "score": -1.0984580516815186, "best_so_far": 0.09763296693563461}
+{"call": 35970, "smiles": "CN1CCN(c2ccc(OCc3ccc(Cl)cc3)cc2)CC1", "score": -1.2568981647491455, "best_so_far": 0.09763296693563461}
+{"call": 35971, "smiles": "O=C(NCCS(=O)(=O)Cl)c1ccc(N2CCOCC2)cc1", "score": -1.490358591079712, "best_so_far": 0.09763296693563461}
+{"call": 35972, "smiles": "CCOc1ccc(NC(=O)c2cc(I)no2)cc1", "score": -1.4449551105499268, "best_so_far": 0.09763296693563461}
+{"call": 35973, "smiles": "O=C(NCCCF)Nc1ccc(N2CCOCC2)cc1", "score": -1.6026551723480225, "best_so_far": 0.09763296693563461}
+{"call": 35974, "smiles": "Cc1ccc(CNC(=O)c2nn(C)c3ccccc23)nc1", "score": -0.9184438586235046, "best_so_far": 0.09763296693563461}
+{"call": 35975, "smiles": "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)cc1", "score": -1.1355398893356323, "best_so_far": 0.09763296693563461}
+{"call": 35976, "smiles": "c1cc(-c2nn[n-]n2)ccc1CNCC1CCCC1", "score": -1.3709050416946411, "best_so_far": 0.09763296693563461}
+{"call": 35977, "smiles": "CCC1CCN(C(=O)CNCc2ccccc2F)CC1", "score": -1.3876450061798096, "best_so_far": 0.09763296693563461}
+{"call": 35978, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9976473450660706, "best_so_far": 0.09763296693563461}
+{"call": 35979, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Br)cc1", "score": -1.0413445234298706, "best_so_far": 0.09763296693563461}
+{"call": 35980, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.1329487562179565, "best_so_far": 0.09763296693563461}
+{"call": 35981, "smiles": "CC(C)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.1284425258636475, "best_so_far": 0.09763296693563461}
+{"call": 35982, "smiles": "O=C(NC[C@H](O)Cc1ccc(O)cc1)c1ccc(Cl)nc1", "score": -1.298787236213684, "best_so_far": 0.09763296693563461}
+{"call": 35983, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.9876731038093567, "best_so_far": 0.09763296693563461}
+{"call": 35984, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023263931274414, "best_so_far": 0.09763296693563461}
+{"call": 35985, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.1133172512054443, "best_so_far": 0.09763296693563461}
+{"call": 35986, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)c1", "score": -0.9018074870109558, "best_so_far": 0.09763296693563461}
+{"call": 35987, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(I)cc3)CC2)cc1", "score": -0.9732843637466431, "best_so_far": 0.09763296693563461}
+{"call": 35988, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.320966124534607, "best_so_far": 0.09763296693563461}
+{"call": 35989, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.5269826650619507, "best_so_far": 0.09763296693563461}
+{"call": 35990, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2575476169586182, "best_so_far": 0.09763296693563461}
+{"call": 35991, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)nc2)cc1", "score": -1.1267777681350708, "best_so_far": 0.09763296693563461}
+{"call": 35992, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.930361807346344, "best_so_far": 0.09763296693563461}
+{"call": 35993, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.2332534790039062, "best_so_far": 0.09763296693563461}
+{"call": 35994, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)nc1", "score": -1.0401049852371216, "best_so_far": 0.09763296693563461}
+{"call": 35995, "smiles": "C[NH+]1CCCC[C@@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1", "score": -1.4154999256134033, "best_so_far": 0.09763296693563461}
+{"call": 35996, "smiles": "C[NH+]1CCCN(C(=O)NC2CCN(c3ccccc3)CC2)CC1", "score": -1.4746049642562866, "best_so_far": 0.09763296693563461}
+{"call": 35997, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1492841243743896, "best_so_far": 0.09763296693563461}
+{"call": 35998, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3784419894218445, "best_so_far": 0.09763296693563461}
+{"call": 35999, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.4737837016582489, "best_so_far": 0.09763296693563461}
+{"call": 36000, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44413894414901733, "best_so_far": 0.09763296693563461}
+{"call": 36001, "smiles": "COc1ccc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -0.9782452583312988, "best_so_far": 0.09763296693563461}
+{"call": 36002, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7683202028274536, "best_so_far": 0.09763296693563461}
+{"call": 36003, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.7790631055831909, "best_so_far": 0.09763296693563461}
+{"call": 36004, "smiles": "O=C(C(=O)N1CCN(c2ccc(F)cc2F)CC1)c1ccc(Br)cc1", "score": -0.4813457131385803, "best_so_far": 0.09763296693563461}
+{"call": 36005, "smiles": "CC(C)[C@H](C)C(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -0.9008670449256897, "best_so_far": 0.09763296693563461}
+{"call": 36006, "smiles": "Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2ccccc21", "score": -0.9046810269355774, "best_so_far": 0.09763296693563461}
+{"call": 36007, "smiles": "Cn1cc(C(=O)NCc2ccc(Br)cn2)c2ccccc21", "score": -0.849904477596283, "best_so_far": 0.09763296693563461}
+{"call": 36008, "smiles": "Cn1cc(C(=O)NCc2ccc(Br)cc2)c2ccccc21", "score": -0.9715977907180786, "best_so_far": 0.09763296693563461}
+{"call": 36009, "smiles": "Cn1nc(C(=O)NCc2ccc(N)cc2)c2ccccc21", "score": -0.9920099377632141, "best_so_far": 0.09763296693563461}
+{"call": 36010, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(Br)cc3)cn2)cc1", "score": -1.104069471359253, "best_so_far": 0.09763296693563461}
+{"call": 36011, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "score": -0.9045597910881042, "best_so_far": 0.09763296693563461}
+{"call": 36012, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)cn2)cc1", "score": -1.0362623929977417, "best_so_far": 0.09763296693563461}
+{"call": 36013, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)nc2)cc1", "score": -1.1270618438720703, "best_so_far": 0.09763296693563461}
+{"call": 36014, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1251121759414673, "best_so_far": 0.09763296693563461}
+{"call": 36015, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2671300172805786, "best_so_far": 0.09763296693563461}
+{"call": 36016, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608323574066162, "best_so_far": 0.09763296693563461}
+{"call": 36017, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1825064420700073, "best_so_far": 0.09763296693563461}
+{"call": 36018, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0235018730163574, "best_so_far": 0.09763296693563461}
+{"call": 36019, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589174389839172, "best_so_far": 0.09763296693563461}
+{"call": 36020, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8861715793609619, "best_so_far": 0.09763296693563461}
+{"call": 36021, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9595016837120056, "best_so_far": 0.09763296693563461}
+{"call": 36022, "smiles": "Cc1ccc(CC(=O)Nc2ccc(C(=O)O)cc2)cc1", "score": -1.556860089302063, "best_so_far": 0.09763296693563461}
+{"call": 36023, "smiles": "Cc1ccc(COc2ccc(N3CCN(C)CC3)cc2)cc1", "score": -1.4279439449310303, "best_so_far": 0.09763296693563461}
+{"call": 36024, "smiles": "Cc1ccc(CNc2ccc(N3CCN(C)CC3)cc2)cc1", "score": -1.3656152486801147, "best_so_far": 0.09763296693563461}
+{"call": 36025, "smiles": "Cc1ccc(OCc2ccc(N3CCN(C)CC3)cc2)cc1", "score": -1.4276517629623413, "best_so_far": 0.09763296693563461}
+{"call": 36026, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1ncoc1-c1ccccc1", "score": -1.0803412199020386, "best_so_far": 0.09763296693563461}
+{"call": 36027, "smiles": "O=C(Nc1ccc(F)cc1)N1CCCN(c2ccccc2)CC1", "score": -1.318350911140442, "best_so_far": 0.09763296693563461}
+{"call": 36028, "smiles": "Cc1cccc(C(=O)N[C@H]2CCC[C@H](c3ccccc3)[C@H]2C)n1", "score": -0.919575572013855, "best_so_far": 0.09763296693563461}
+{"call": 36029, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)C1CC(F)(F)C1", "score": -1.130473017692566, "best_so_far": 0.09763296693563461}
+{"call": 36030, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6634747982025146, "best_so_far": 0.09763296693563461}
+{"call": 36031, "smiles": "Nc1ccc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccnc2c1", "score": -0.4519556760787964, "best_so_far": 0.09763296693563461}
+{"call": 36032, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7490075826644897, "best_so_far": 0.09763296693563461}
+{"call": 36033, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3830324113368988, "best_so_far": 0.09763296693563461}
+{"call": 36034, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.8008555769920349, "best_so_far": 0.09763296693563461}
+{"call": 36035, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.730563223361969, "best_so_far": 0.09763296693563461}
+{"call": 36036, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4ncc(C)cc4c3)CC2)cc1", "score": -0.6009067893028259, "best_so_far": 0.09763296693563461}
+{"call": 36037, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.6033610701560974, "best_so_far": 0.09763296693563461}
+{"call": 36038, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.891883909702301, "best_so_far": 0.09763296693563461}
+{"call": 36039, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611251711845398, "best_so_far": 0.09763296693563461}
+{"call": 36040, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8538122773170471, "best_so_far": 0.09763296693563461}
+{"call": 36041, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6489785313606262, "best_so_far": 0.09763296693563461}
+{"call": 36042, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6737299561500549, "best_so_far": 0.09763296693563461}
+{"call": 36043, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4469022750854492, "best_so_far": 0.09763296693563461}
+{"call": 36044, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.8069357872009277, "best_so_far": 0.09763296693563461}
+{"call": 36045, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.5125433802604675, "best_so_far": 0.09763296693563461}
+{"call": 36046, "smiles": "Nc1ccc(C(=O)C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.5992982983589172, "best_so_far": 0.09763296693563461}
+{"call": 36047, "smiles": "Cc1ccc(N2CCN(C(=O)C(=O)c3ccc(F)cc3)CC2)c(C)c1", "score": -0.7703281044960022, "best_so_far": 0.09763296693563461}
+{"call": 36048, "smiles": "Cc1ccc(N2CCN(C(=O)C(=O)c3ccc(F)cc3)CC2)cc1F", "score": -0.727972686290741, "best_so_far": 0.09763296693563461}
+{"call": 36049, "smiles": "O=C(C(=O)N1CCN(c2ccc(F)cc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.4233384430408478, "best_so_far": 0.09763296693563461}
+{"call": 36050, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5479283928871155, "best_so_far": 0.09763296693563461}
+{"call": 36051, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8970029950141907, "best_so_far": 0.09763296693563461}
+{"call": 36052, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39271432161331177, "best_so_far": 0.09763296693563461}
+{"call": 36053, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.9119738340377808, "best_so_far": 0.09763296693563461}
+{"call": 36054, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8735718727111816, "best_so_far": 0.09763296693563461}
+{"call": 36055, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(F)c3)CC2)cc1", "score": -0.8675651550292969, "best_so_far": 0.09763296693563461}
+{"call": 36056, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8107384443283081, "best_so_far": 0.09763296693563461}
+{"call": 36057, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(C)c3)CC2)cc1", "score": -0.870961606502533, "best_so_far": 0.09763296693563461}
+{"call": 36058, "smiles": "Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2ccccc21", "score": -0.8923658132553101, "best_so_far": 0.09763296693563461}
+{"call": 36059, "smiles": "Cn1cc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -1.0358155965805054, "best_so_far": 0.09763296693563461}
+{"call": 36060, "smiles": "Cn1nc(C(=O)NCc2ccc(O)cc2)c2ccccc21", "score": -1.0743499994277954, "best_so_far": 0.09763296693563461}
+{"call": 36061, "smiles": "Cn1nc(C(=O)NCc2ccc(Br)cn2)c2ccccc21", "score": -0.7537392377853394, "best_so_far": 0.09763296693563461}
+{"call": 36062, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.5280240774154663, "best_so_far": 0.09763296693563461}
+{"call": 36063, "smiles": "O=C(N[C@@]1(c2ccccc2)CCNC1=O)c1ccc(Cl)cc1", "score": -1.2058805227279663, "best_so_far": 0.09763296693563461}
+{"call": 36064, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0778412818908691, "best_so_far": 0.09763296693563461}
+{"call": 36065, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0436065196990967, "best_so_far": 0.09763296693563461}
+{"call": 36066, "smiles": "Cc1cc(C(=O)N[C@@H]2CC[C@@](C)(c3ccccc3)C2)no1", "score": -1.440389633178711, "best_so_far": 0.09763296693563461}
+{"call": 36067, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0646332502365112, "best_so_far": 0.09763296693563461}
+{"call": 36068, "smiles": "CC(C)[C@@H](C(=O)NCc1ccc(Br)cn1)c1ccccc1", "score": -1.1020270586013794, "best_so_far": 0.09763296693563461}
+{"call": 36069, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.964263379573822, "best_so_far": 0.09763296693563461}
+{"call": 36070, "smiles": "Cc1cc(C(=O)NCCc2ccc(Cl)cc2)c(Br)cc1F", "score": -0.6478065252304077, "best_so_far": 0.09763296693563461}
+{"call": 36071, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.059792160987854, "best_so_far": 0.09763296693563461}
+{"call": 36072, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8800217509269714, "best_so_far": 0.09763296693563461}
+{"call": 36073, "smiles": "Clc1ccc(CN2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "score": -1.0980714559555054, "best_so_far": 0.09763296693563461}
+{"call": 36074, "smiles": "Cc1cccc(CNc2ccc(-c3ccc(F)cc3)cn2)c1", "score": -1.1828101873397827, "best_so_far": 0.09763296693563461}
+{"call": 36075, "smiles": "Cc1ccc(N(C)C(=O)c2ccc(-c3ccccc3)cn2)cc1", "score": -1.0784238576889038, "best_so_far": 0.09763296693563461}
+{"call": 36076, "smiles": "CCOc1ccc(NC(=O)c2cc(C)on2)cc1", "score": -1.626866102218628, "best_so_far": 0.09763296693563461}
+{"call": 36077, "smiles": "OC1=NCCN(C2CCCCC2)C1", "score": -1.779786467552185, "best_so_far": 0.09763296693563461}
+{"call": 36078, "smiles": "Cc1c(C(=O)Nc2cccc(Cl)c2F)cnn1-c1ccccc1", "score": -0.6279335618019104, "best_so_far": 0.09763296693563461}
+{"call": 36079, "smiles": "O=C(Cc1ccc(O)cc1)NCc1c[nH]c2ccccc12", "score": -1.411557912826538, "best_so_far": 0.09763296693563461}
+{"call": 36080, "smiles": "CC(C)(O)CC(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.6351876258850098, "best_so_far": 0.09763296693563461}
+{"call": 36081, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2c(c1)CCCO2", "score": -1.3680678606033325, "best_so_far": 0.09763296693563461}
+{"call": 36082, "smiles": "Cc1cc(C)cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.9008830189704895, "best_so_far": 0.09763296693563461}
+{"call": 36083, "smiles": "C[C@@H](C(=O)NCCN1CC[NH+](C)CC1)c1ccc(Br)cc1", "score": -1.18196702003479, "best_so_far": 0.09763296693563461}
+{"call": 36084, "smiles": "CC(C)[NH+]1CCN(C(=O)c2cccc(N3CCCCC3)c2)CC1", "score": -1.152807354927063, "best_so_far": 0.09763296693563461}
+{"call": 36085, "smiles": "C[C@@H]1CCC[C@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "score": -0.8949180245399475, "best_so_far": 0.09763296693563461}
+{"call": 36086, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2052545547485352, "best_so_far": 0.09763296693563461}
+{"call": 36087, "smiles": "C[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc(F)ccc1F", "score": -1.0513888597488403, "best_so_far": 0.09763296693563461}
+{"call": 36088, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.465232253074646, "best_so_far": 0.09763296693563461}
+{"call": 36089, "smiles": "O=C(CCC1CCCCC1)N1CC[NH+](C[C@H]2COCCO2)CC1", "score": -1.5201414823532104, "best_so_far": 0.09763296693563461}
+{"call": 36090, "smiles": "O=C([C@@H]1C[C@H]1c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.181007742881775, "best_so_far": 0.09763296693563461}
+{"call": 36091, "smiles": "C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(F)cc1Cl", "score": -0.9243946671485901, "best_so_far": 0.09763296693563461}
+{"call": 36092, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.143190622329712, "best_so_far": 0.09763296693563461}
+{"call": 36093, "smiles": "O=C(c1cc(F)ccc1F)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.9126147031784058, "best_so_far": 0.09763296693563461}
+{"call": 36094, "smiles": "C[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(O)cc1F", "score": -1.1070722341537476, "best_so_far": 0.09763296693563461}
+{"call": 36095, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9767000675201416, "best_so_far": 0.09763296693563461}
+{"call": 36096, "smiles": "O=C(Nc1ccc(F)cc1Br)C1CCN(c2ccccc2)CC1", "score": -0.8608487844467163, "best_so_far": 0.09763296693563461}
+{"call": 36097, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)cn1", "score": -0.9399331212043762, "best_so_far": 0.09763296693563461}
+{"call": 36098, "smiles": "CN1CCN(C(=O)NCCc2ccc(Br)cc2)CC1=O", "score": -1.3041516542434692, "best_so_far": 0.09763296693563461}
+{"call": 36099, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.336223840713501, "best_so_far": 0.09763296693563461}
+{"call": 36100, "smiles": "O=C(NCC[NH+]1CCCCC1)c1cc2c([nH]c1=O)CCCC2", "score": -1.0726826190948486, "best_so_far": 0.09763296693563461}
+{"call": 36101, "smiles": "Cc1ccoc1C(=O)N1CC[NH+](CCc2ccc(Cl)cc2)CC1", "score": -1.0652451515197754, "best_so_far": 0.09763296693563461}
+{"call": 36102, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2cccc(F)c2)[nH]1", "score": -1.0832769870758057, "best_so_far": 0.09763296693563461}
+{"call": 36103, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1618986129760742, "best_so_far": 0.09763296693563461}
+{"call": 36104, "smiles": "CC(C)[NH+]1CCN(C(=O)c2cccc(-c3ccccc3)c2)CC1", "score": -1.1280708312988281, "best_so_far": 0.09763296693563461}
+{"call": 36105, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0122640132904053, "best_so_far": 0.09763296693563461}
+{"call": 36106, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.1297308206558228, "best_so_far": 0.09763296693563461}
+{"call": 36107, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)N1CCC[C@H](n2cccc2)C1", "score": -1.0875303745269775, "best_so_far": 0.09763296693563461}
+{"call": 36108, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1", "score": -1.0269439220428467, "best_so_far": 0.09763296693563461}
+{"call": 36109, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1cccc(F)c1", "score": -1.3036110401153564, "best_so_far": 0.09763296693563461}
+{"call": 36110, "smiles": "Cc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1", "score": -1.0086199045181274, "best_so_far": 0.09763296693563461}
+{"call": 36111, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0097763538360596, "best_so_far": 0.09763296693563461}
+{"call": 36112, "smiles": "O=C([C@@H]1CCCC[C@@H]1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0176626443862915, "best_so_far": 0.09763296693563461}
+{"call": 36113, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1288955211639404, "best_so_far": 0.09763296693563461}
+{"call": 36114, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0811856985092163, "best_so_far": 0.09763296693563461}
+{"call": 36115, "smiles": "O=C(c1cc(O)ccc1F)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.0564191341400146, "best_so_far": 0.09763296693563461}
+{"call": 36116, "smiles": "Cc1ccc(F)cc1C(=O)N1CCC(C[NH+]2CCOCC2)CC1", "score": -1.1421873569488525, "best_so_far": 0.09763296693563461}
+{"call": 36117, "smiles": "O=C1CCCN1CC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.1032538414001465, "best_so_far": 0.09763296693563461}
+{"call": 36118, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0366863012313843, "best_so_far": 0.09763296693563461}
+{"call": 36119, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.127110481262207, "best_so_far": 0.09763296693563461}
+{"call": 36120, "smiles": "CCNC(=O)CCCC(=O)c1ccc(OCC)cc1", "score": -1.6900206804275513, "best_so_far": 0.09763296693563461}
+{"call": 36121, "smiles": "O=C(N1CCCCCC1)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.2386374473571777, "best_so_far": 0.09763296693563461}
+{"call": 36122, "smiles": "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "score": -0.9955169558525085, "best_so_far": 0.09763296693563461}
+{"call": 36123, "smiles": "O=C(Nc1ccccc1O)N1CCC[C@H](c2ccc(Br)cc2)C1", "score": -1.09922194480896, "best_so_far": 0.09763296693563461}
+{"call": 36124, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCOC[C@@H]1c1ccc(F)cc1", "score": -1.2721279859542847, "best_so_far": 0.09763296693563461}
+{"call": 36125, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Br)c1", "score": -1.0015984773635864, "best_so_far": 0.09763296693563461}
+{"call": 36126, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.048806071281433, "best_so_far": 0.09763296693563461}
+{"call": 36127, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.8826534748077393, "best_so_far": 0.09763296693563461}
+{"call": 36128, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccccc1F", "score": -1.0971028804779053, "best_so_far": 0.09763296693563461}
+{"call": 36129, "smiles": "Cc1cc(Br)ccc1NC(=O)c1cc(-c2ccccc2)ncn1", "score": -0.8148959875106812, "best_so_far": 0.09763296693563461}
+{"call": 36130, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@@H]2c2ccccc2)c(O)c1", "score": -1.247995376586914, "best_so_far": 0.09763296693563461}
+{"call": 36131, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccc(Cl)cc1)c1ccccc1Cl", "score": -1.0153049230575562, "best_so_far": 0.09763296693563461}
+{"call": 36132, "smiles": "Nc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -0.9871668815612793, "best_so_far": 0.09763296693563461}
+{"call": 36133, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9003145098686218, "best_so_far": 0.09763296693563461}
+{"call": 36134, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1I", "score": -0.8427059650421143, "best_so_far": 0.09763296693563461}
+{"call": 36135, "smiles": "CC1CCCCC1NC(=O)c1ccc(-c2ccc(Br)cc2)cc1", "score": -0.925039529800415, "best_so_far": 0.09763296693563461}
+{"call": 36136, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)nc1", "score": -0.7456566691398621, "best_so_far": 0.09763296693563461}
+{"call": 36137, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CCCC[C@@H]3[NH3+])cn2)cc1", "score": -0.973070502281189, "best_so_far": 0.09763296693563461}
+{"call": 36138, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)[C@H]1CC[C@H](F)C1", "score": -1.0082981586456299, "best_so_far": 0.09763296693563461}
+{"call": 36139, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0444098711013794, "best_so_far": 0.09763296693563461}
+{"call": 36140, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.4435356855392456, "best_so_far": 0.09763296693563461}
+{"call": 36141, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -0.9993036389350891, "best_so_far": 0.09763296693563461}
+{"call": 36142, "smiles": "Cc1ccc(O)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1929954290390015, "best_so_far": 0.09763296693563461}
+{"call": 36143, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.2750951051712036, "best_so_far": 0.09763296693563461}
+{"call": 36144, "smiles": "Cc1ccc(Cl)cc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.146666407585144, "best_so_far": 0.09763296693563461}
+{"call": 36145, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.1932209730148315, "best_so_far": 0.09763296693563461}
+{"call": 36146, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.0702141523361206, "best_so_far": 0.09763296693563461}
+{"call": 36147, "smiles": "O=C(c1ncccc1Br)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8186206817626953, "best_so_far": 0.09763296693563461}
+{"call": 36148, "smiles": "O=C([C@@H]1CCCc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.778297483921051, "best_so_far": 0.09763296693563461}
+{"call": 36149, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2216142416000366, "best_so_far": 0.09763296693563461}
+{"call": 36150, "smiles": "O=C(c1ccc(F)cn1)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.8010089993476868, "best_so_far": 0.09763296693563461}
+{"call": 36151, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2085633277893066, "best_so_far": 0.09763296693563461}
+{"call": 36152, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0145788192749023, "best_so_far": 0.09763296693563461}
+{"call": 36153, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0187395811080933, "best_so_far": 0.09763296693563461}
+{"call": 36154, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -1.0400396585464478, "best_so_far": 0.09763296693563461}
+{"call": 36155, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCO[C@H]1c1ccccc1", "score": -1.1058874130249023, "best_so_far": 0.09763296693563461}
+{"call": 36156, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2Cl)cc1", "score": -1.025766134262085, "best_so_far": 0.09763296693563461}
+{"call": 36157, "smiles": "C[C@@H]1CN(C(=O)N[C@H]2CCCN(c3ccccc3)C2)CCCO1", "score": -1.436711311340332, "best_so_far": 0.09763296693563461}
+{"call": 36158, "smiles": "O=C(Nc1ccccc1F)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9698665142059326, "best_so_far": 0.09763296693563461}
+{"call": 36159, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)nc1", "score": -1.1826714277267456, "best_so_far": 0.09763296693563461}
+{"call": 36160, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(O)cc1", "score": -1.1525609493255615, "best_so_far": 0.09763296693563461}
+{"call": 36161, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9204519391059875, "best_so_far": 0.09763296693563461}
+{"call": 36162, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCOc4ccccc43)CC2)cc1", "score": -0.9447296857833862, "best_so_far": 0.09763296693563461}
+{"call": 36163, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8952789306640625, "best_so_far": 0.09763296693563461}
+{"call": 36164, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8471460938453674, "best_so_far": 0.09763296693563461}
+{"call": 36165, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8283842206001282, "best_so_far": 0.09763296693563461}
+{"call": 36166, "smiles": "Nc1ccc(CN2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.1963993310928345, "best_so_far": 0.09763296693563461}
+{"call": 36167, "smiles": "O=C(N1CCN(Cc2ccc(F)cc2)CC1)C1(O)CCC1", "score": -1.4423184394836426, "best_so_far": 0.09763296693563461}
+{"call": 36168, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.147386908531189, "best_so_far": 0.09763296693563461}
+{"call": 36169, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.117179274559021, "best_so_far": 0.09763296693563461}
+{"call": 36170, "smiles": "Cc1c(C(=O)Nc2ccc(O)cc2F)cnn1-c1ccccc1", "score": -0.8283554911613464, "best_so_far": 0.09763296693563461}
+{"call": 36171, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9413451552391052, "best_so_far": 0.09763296693563461}
+{"call": 36172, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Br)cc1Cl", "score": -0.8042481541633606, "best_so_far": 0.09763296693563461}
+{"call": 36173, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.9640370607376099, "best_so_far": 0.09763296693563461}
+{"call": 36174, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0228385925292969, "best_so_far": 0.09763296693563461}
+{"call": 36175, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.2796612977981567, "best_so_far": 0.09763296693563461}
+{"call": 36176, "smiles": "O=C(c1ncccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9517852663993835, "best_so_far": 0.09763296693563461}
+{"call": 36177, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1516469717025757, "best_so_far": 0.09763296693563461}
+{"call": 36178, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0761849880218506, "best_so_far": 0.09763296693563461}
+{"call": 36179, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.133756399154663, "best_so_far": 0.09763296693563461}
+{"call": 36180, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0326358079910278, "best_so_far": 0.09763296693563461}
+{"call": 36181, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)nc1)c1ccccc1Cl", "score": -0.883770763874054, "best_so_far": 0.09763296693563461}
+{"call": 36182, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)nc1", "score": -1.1156758069992065, "best_so_far": 0.09763296693563461}
+{"call": 36183, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCO[C@H](c2ccccc2)C1", "score": -1.146710753440857, "best_so_far": 0.09763296693563461}
+{"call": 36184, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0488202571868896, "best_so_far": 0.09763296693563461}
+{"call": 36185, "smiles": "Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1F", "score": -0.5764698386192322, "best_so_far": 0.09763296693563461}
+{"call": 36186, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.8782007098197937, "best_so_far": 0.09763296693563461}
+{"call": 36187, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)no1", "score": -1.262765645980835, "best_so_far": 0.09763296693563461}
+{"call": 36188, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.022316813468933, "best_so_far": 0.09763296693563461}
+{"call": 36189, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9002723693847656, "best_so_far": 0.09763296693563461}
+{"call": 36190, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Br", "score": -0.7247602939605713, "best_so_far": 0.09763296693563461}
+{"call": 36191, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.2017970085144043, "best_so_far": 0.09763296693563461}
+{"call": 36192, "smiles": "CC1CCCC(CNC(=O)c2ccc3c(c2)OCCO3)C1", "score": -1.307787537574768, "best_so_far": 0.09763296693563461}
+{"call": 36193, "smiles": "c1cc(N2CCOCC2)ccc1Cc1nc(C2CCOCC2)no1", "score": -1.2791639566421509, "best_so_far": 0.09763296693563461}
+{"call": 36194, "smiles": "Cc1cc(C(=O)NC2CCCC2)nn1-c1ccc(Cl)cc1", "score": -0.924845814704895, "best_so_far": 0.09763296693563461}
+{"call": 36195, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(CC[NH+]2CCCCC2)CC1", "score": -1.1808366775512695, "best_so_far": 0.09763296693563461}
+{"call": 36196, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(C)cc3)cc2)cc1", "score": -1.3794798851013184, "best_so_far": 0.09763296693563461}
+{"call": 36197, "smiles": "[NH2+]c1ccccc1C(=O)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.0533254146575928, "best_so_far": 0.09763296693563461}
+{"call": 36198, "smiles": "CN1CCN(c2ccc(NCc3ccc(Br)cc3)cc2)CC1", "score": -1.1847635507583618, "best_so_far": 0.09763296693563461}
+{"call": 36199, "smiles": "CC(C)(O)CC(=O)NC[C@H]1CCCN(c2ccccc2)C1", "score": -1.571354627609253, "best_so_far": 0.09763296693563461}
+{"call": 36200, "smiles": "Fc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1F", "score": -1.1988164186477661, "best_so_far": 0.09763296693563461}
+{"call": 36201, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -1.0062901973724365, "best_so_far": 0.09763296693563461}
+{"call": 36202, "smiles": "CC(C)C1CCN(C(=O)[C@@H]2CCC[C@@H](c3ccccc3)C2)CC1", "score": -1.1242570877075195, "best_so_far": 0.09763296693563461}
+{"call": 36203, "smiles": "Cn1ccc(NC(=O)N2CC[C@H](c3cccc(F)c3)C2)n1", "score": -1.0713974237442017, "best_so_far": 0.09763296693563461}
+{"call": 36204, "smiles": "Oc1ccc(OCc2ccc(Cl)cc2)c(-c2ccccc2)c1", "score": -1.2649669647216797, "best_so_far": 0.09763296693563461}
+{"call": 36205, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)[nH]n3)n2)cc1", "score": -1.0756007432937622, "best_so_far": 0.09763296693563461}
+{"call": 36206, "smiles": "CCc1ccc(NC(=O)Nc2snnc2C)cc1", "score": -1.219393014907837, "best_so_far": 0.09763296693563461}
+{"call": 36207, "smiles": "O=C(Nc1ccc(-c2cccs2)cc1)N1CCC(F)(F)C1", "score": -1.1276707649230957, "best_so_far": 0.09763296693563461}
+{"call": 36208, "smiles": "Fc1ccc(NCc2cccc(N3CCOCC3)c2)cc1F", "score": -1.1977170705795288, "best_so_far": 0.09763296693563461}
+{"call": 36209, "smiles": "O=C(Nc1ccccc1Cl)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8301082253456116, "best_so_far": 0.09763296693563461}
+{"call": 36210, "smiles": "Cc1cc(OCC(=O)N[C@@H]2CCCCC2(C)C)ccc1Br", "score": -1.1128506660461426, "best_so_far": 0.09763296693563461}
+{"call": 36211, "smiles": "Cc1cccnc1-c1cccc(NC(=O)c2ccc(Br)cc2)c1", "score": -0.9106870889663696, "best_so_far": 0.09763296693563461}
+{"call": 36212, "smiles": "O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cl)o1", "score": -0.8215562105178833, "best_so_far": 0.09763296693563461}
+{"call": 36213, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.166321039199829, "best_so_far": 0.09763296693563461}
+{"call": 36214, "smiles": "CC(C)(O)CC(=O)N[C@H]1CCC[NH+](Cc2ccccc2)C1", "score": -1.5937288999557495, "best_so_far": 0.09763296693563461}
+{"call": 36215, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.103641152381897, "best_so_far": 0.09763296693563461}
+{"call": 36216, "smiles": "O=C(c1ccc(Cl)cc1)N1CCCCC1", "score": -1.6485660076141357, "best_so_far": 0.09763296693563461}
+{"call": 36217, "smiles": "CCN1CCN(C(=O)C[NH+]2CCN(c3ccccc3)CC2)CC1", "score": -1.4947339296340942, "best_so_far": 0.09763296693563461}
+{"call": 36218, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOC3=O)cc2)cc1", "score": -1.3271949291229248, "best_so_far": 0.09763296693563461}
+{"call": 36219, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "score": -0.9319198727607727, "best_so_far": 0.09763296693563461}
+{"call": 36220, "smiles": "CC1CN(Cc2ccc(OC3CCCCC3)cc2)CC(C)N1", "score": -1.3647488355636597, "best_so_far": 0.09763296693563461}
+{"call": 36221, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3393369913101196, "best_so_far": 0.09763296693563461}
+{"call": 36222, "smiles": "Cc1ccc(N)cc1NC(=O)c1ccccc1C1CCCCC1", "score": -0.9536837935447693, "best_so_far": 0.09763296693563461}
+{"call": 36223, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2s1", "score": -1.0483931303024292, "best_so_far": 0.09763296693563461}
+{"call": 36224, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)[C@H]1CCC2(CC2)C1", "score": -1.1057778596878052, "best_so_far": 0.09763296693563461}
+{"call": 36225, "smiles": "CCCCC(=O)Nc1ccc(C(=O)N2CCC([NH3+])CC2)cc1", "score": -1.507673978805542, "best_so_far": 0.09763296693563461}
+{"call": 36226, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1836237907409668, "best_so_far": 0.09763296693563461}
+{"call": 36227, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.0082769393920898, "best_so_far": 0.09763296693563461}
+{"call": 36228, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.0546215772628784, "best_so_far": 0.09763296693563461}
+{"call": 36229, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589108228683472, "best_so_far": 0.09763296693563461}
+{"call": 36230, "smiles": "[NH3+]c1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0424555540084839, "best_so_far": 0.09763296693563461}
+{"call": 36231, "smiles": "Cc1ccc(C)c(NC(=O)N2CCC([NH+]3CCOCC3)CC2)c1", "score": -1.1353148221969604, "best_so_far": 0.09763296693563461}
+{"call": 36232, "smiles": "O=C(O)CC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -1.5269160270690918, "best_so_far": 0.09763296693563461}
+{"call": 36233, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccn3)CC2)c(F)c1", "score": -0.924285352230072, "best_so_far": 0.09763296693563461}
+{"call": 36234, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2cccc(F)c2)CC1", "score": -0.8957423567771912, "best_so_far": 0.09763296693563461}
+{"call": 36235, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)n[nH]1", "score": -0.9324003458023071, "best_so_far": 0.09763296693563461}
+{"call": 36236, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1C(=O)Nc1ccc(-c2cccc(F)c2)cc1", "score": -1.014980673789978, "best_so_far": 0.09763296693563461}
+{"call": 36237, "smiles": "Cc1ccc(C(=O)NC2(c3cccc(Cl)c3)CCC2)cc1", "score": -1.3712924718856812, "best_so_far": 0.09763296693563461}
+{"call": 36238, "smiles": "COc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1", "score": -1.5507700443267822, "best_so_far": 0.09763296693563461}
+{"call": 36239, "smiles": "Cc1ccccc1CNCC(C)Oc1ccccc1", "score": -1.6475638151168823, "best_so_far": 0.09763296693563461}
+{"call": 36240, "smiles": "Cc1ccccc1CNC(=O)c1ccc(N(C)C)cc1", "score": -1.4754223823547363, "best_so_far": 0.09763296693563461}
+{"call": 36241, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1ccc2n[nH]nc2c1", "score": -0.8538604974746704, "best_so_far": 0.09763296693563461}
+{"call": 36242, "smiles": "O=C([C@@H]1CCOC2(CC[NH2+]CC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0394368171691895, "best_so_far": 0.09763296693563461}
+{"call": 36243, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "score": -1.2117419242858887, "best_so_far": 0.09763296693563461}
+{"call": 36244, "smiles": "O=C(N[C@@H]1CCC[C@@H](O)C1)c1ccc(CC(F)(F)F)cc1", "score": -1.2151873111724854, "best_so_far": 0.09763296693563461}
+{"call": 36245, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.3720030784606934, "best_so_far": 0.09763296693563461}
+{"call": 36246, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898194670677185, "best_so_far": 0.09763296693563461}
+{"call": 36247, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9641373753547668, "best_so_far": 0.09763296693563461}
+{"call": 36248, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.490060806274414, "best_so_far": 0.09763296693563461}
+{"call": 36249, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1299357414245605, "best_so_far": 0.09763296693563461}
+{"call": 36250, "smiles": "Cc1cccc(CC(=O)NCc2cc3ccccc3o2)c1", "score": -1.5161327123641968, "best_so_far": 0.09763296693563461}
+{"call": 36251, "smiles": "C[C@@H]1C[NH+](Cc2cccc(Cl)c2)CCN1Cc1ccccc1", "score": -1.289143681526184, "best_so_far": 0.09763296693563461}
+{"call": 36252, "smiles": "Fc1ccc(NC2CC[NH+](Cc3cccc(Br)c3)CC2)nc1", "score": -1.1228433847427368, "best_so_far": 0.09763296693563461}
+{"call": 36253, "smiles": "CC(C)(C)C(=O)NCc1cccc(N2CCOC2=O)c1", "score": -1.4295320510864258, "best_so_far": 0.09763296693563461}
+{"call": 36254, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1ccc2[nH]ncc2c1", "score": -1.077170968055725, "best_so_far": 0.09763296693563461}
+{"call": 36255, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2o1", "score": -1.2278773784637451, "best_so_far": 0.09763296693563461}
+{"call": 36256, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1ccc2ncsc2c1", "score": -1.061657428741455, "best_so_far": 0.09763296693563461}
+{"call": 36257, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1ccc2[nH]ncc2c1", "score": -1.0727194547653198, "best_so_far": 0.09763296693563461}
+{"call": 36258, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)cc1", "score": -1.3637001514434814, "best_so_far": 0.09763296693563461}
+{"call": 36259, "smiles": "Cc1ccc(C(=O)NC2CC(c3cccc(Br)c3)C2)cn1", "score": -1.0819486379623413, "best_so_far": 0.09763296693563461}
+{"call": 36260, "smiles": "Cc1cccc(N2CC[C@H](NC(=O)c3cc(C)on3)C2)c1", "score": -1.2341930866241455, "best_so_far": 0.09763296693563461}
+{"call": 36261, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -0.9269884824752808, "best_so_far": 0.09763296693563461}
+{"call": 36262, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8815622329711914, "best_so_far": 0.09763296693563461}
+{"call": 36263, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(N2CCNC2=O)CC1", "score": -1.0357860326766968, "best_so_far": 0.09763296693563461}
+{"call": 36264, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCC(c2ccccc2)CC1", "score": -1.178870439529419, "best_so_far": 0.09763296693563461}
+{"call": 36265, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1F", "score": -0.7922753691673279, "best_so_far": 0.09763296693563461}
+{"call": 36266, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1Cl", "score": -0.8316832184791565, "best_so_far": 0.09763296693563461}
+{"call": 36267, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2cccc(Br)c2)cn1", "score": -1.3769285678863525, "best_so_far": 0.09763296693563461}
+{"call": 36268, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(Cl)c2)no1", "score": -1.1465344429016113, "best_so_far": 0.09763296693563461}
+{"call": 36269, "smiles": "Cc1ccc(NC(=O)[C@H]2C[C@H](c3cccc(F)c3)C2)cc1", "score": -1.3159645795822144, "best_so_far": 0.09763296693563461}
+{"call": 36270, "smiles": "O=C(N[C@@H]1CC12CCC2)c1ccccc1C1CCOCC1", "score": -1.5409952402114868, "best_so_far": 0.09763296693563461}
+{"call": 36271, "smiles": "O=C(N[C@H]1CC(=O)N(c2ccccc2F)C1)C1CCOCC1", "score": -1.1657395362854004, "best_so_far": 0.09763296693563461}
+{"call": 36272, "smiles": "O=C(N[C@@H]1CC(=O)N(C2CCCCC2)C1)c1ccccc1O", "score": -1.2007014751434326, "best_so_far": 0.09763296693563461}
+{"call": 36273, "smiles": "Cc1ccc(NC(=O)c2ccccc2Cl)c(C2CCOCC2)c1", "score": -0.9861815571784973, "best_so_far": 0.09763296693563461}
+{"call": 36274, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(F)n1", "score": -1.007796287536621, "best_so_far": 0.09763296693563461}
+{"call": 36275, "smiles": "Cc1cc(F)ccc1NC(=O)c1cccnc1-c1ccccc1", "score": -0.9229387044906616, "best_so_far": 0.09763296693563461}
+{"call": 36276, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccccc1)c1ccc(F)cc1Cl", "score": -0.9740841388702393, "best_so_far": 0.09763296693563461}
+{"call": 36277, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCCN(c2ccccc2)CC1", "score": -1.218074917793274, "best_so_far": 0.09763296693563461}
+{"call": 36278, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1)[C@@H]1CC[C@H](F)C1", "score": -0.9466435313224792, "best_so_far": 0.09763296693563461}
+{"call": 36279, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)no1", "score": -0.9947184324264526, "best_so_far": 0.09763296693563461}
+{"call": 36280, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2762606143951416, "best_so_far": 0.09763296693563461}
+{"call": 36281, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.056506633758545, "best_so_far": 0.09763296693563461}
+{"call": 36282, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2458232641220093, "best_so_far": 0.09763296693563461}
+{"call": 36283, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.0054887533187866, "best_so_far": 0.09763296693563461}
+{"call": 36284, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "score": -1.4587302207946777, "best_so_far": 0.09763296693563461}
+{"call": 36285, "smiles": "Cc1ccccc1C(=O)N[C@H]1CC[NH2+]C[C@H]1c1ccc(Cl)cc1", "score": -0.9953574538230896, "best_so_far": 0.09763296693563461}
+{"call": 36286, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0385686159133911, "best_so_far": 0.09763296693563461}
+{"call": 36287, "smiles": "Nc1ccc(NC(=O)C2CCN(c3ccccn3)CC2)c(F)c1", "score": -0.8702267408370972, "best_so_far": 0.09763296693563461}
+{"call": 36288, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccn3)CC2)c(C)c1", "score": -0.9967038631439209, "best_so_far": 0.09763296693563461}
+{"call": 36289, "smiles": "O=C(Nc1ccccc1)C1CCN(c2ccc(F)cc2F)CC1", "score": -1.0706194639205933, "best_so_far": 0.09763296693563461}
+{"call": 36290, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3F)CC2)c1", "score": -1.0460526943206787, "best_so_far": 0.09763296693563461}
+{"call": 36291, "smiles": "Cc1cccc(N2CCC[C@@H](NC(=O)c3ccccc3C)C2)c1", "score": -1.0944244861602783, "best_so_far": 0.09763296693563461}
+{"call": 36292, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -1.0281291007995605, "best_so_far": 0.09763296693563461}
+{"call": 36293, "smiles": "Cc1cccc([C@@H]2OCCC[C@@H]2NC(=O)c2ccccc2C)c1", "score": -1.1643681526184082, "best_so_far": 0.09763296693563461}
+{"call": 36294, "smiles": "O=C(Nc1ccc(Br)cc1)C1CCN(c2ccccc2Cl)CC1", "score": -0.7898041605949402, "best_so_far": 0.09763296693563461}
+{"call": 36295, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.897577702999115, "best_so_far": 0.09763296693563461}
+{"call": 36296, "smiles": "O=C(Nc1ccc(O)cc1)C1CCN(c2ccccc2Cl)CC1", "score": -1.0172244310379028, "best_so_far": 0.09763296693563461}
+{"call": 36297, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8236362934112549, "best_so_far": 0.09763296693563461}
+{"call": 36298, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@@H]2c2ccccc2)c(F)c1", "score": -1.147485613822937, "best_so_far": 0.09763296693563461}
+{"call": 36299, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.020796775817871, "best_so_far": 0.09763296693563461}
+{"call": 36300, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCOC[C@H]1c1ccccc1", "score": -1.144333839416504, "best_so_far": 0.09763296693563461}
+{"call": 36301, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CC[NH2+]C[C@H]1c1ccccc1", "score": -0.8108989000320435, "best_so_far": 0.09763296693563461}
+{"call": 36302, "smiles": "Cc1cccc(N2CCN(C(=O)Nc3ncccc3Br)CC2)c1", "score": -0.9419853687286377, "best_so_far": 0.09763296693563461}
+{"call": 36303, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2cccc(F)c2)CC1", "score": -1.1934876441955566, "best_so_far": 0.09763296693563461}
+{"call": 36304, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2cccc(Cl)c2)CC1", "score": -1.1042357683181763, "best_so_far": 0.09763296693563461}
+{"call": 36305, "smiles": "O=C(NC1CCC(O)CC1)N1CCN(c2cccc(F)c2)CC1", "score": -1.2048743963241577, "best_so_far": 0.09763296693563461}
+{"call": 36306, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)C1", "score": -1.05849027633667, "best_so_far": 0.09763296693563461}
+{"call": 36307, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)C1", "score": -1.0587977170944214, "best_so_far": 0.09763296693563461}
+{"call": 36308, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)C1", "score": -1.1568238735198975, "best_so_far": 0.09763296693563461}
+{"call": 36309, "smiles": "C[NH+]1CC[C@H](NC(=O)N2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.118888020515442, "best_so_far": 0.09763296693563461}
+{"call": 36310, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9624107480049133, "best_so_far": 0.09763296693563461}
+{"call": 36311, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0221726894378662, "best_so_far": 0.09763296693563461}
+{"call": 36312, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.103689432144165, "best_so_far": 0.09763296693563461}
+{"call": 36313, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.030016303062439, "best_so_far": 0.09763296693563461}
+{"call": 36314, "smiles": "Cc1ccccc1C(=O)Nc1cc(F)ccc1C1CCOCC1", "score": -1.0472747087478638, "best_so_far": 0.09763296693563461}
+{"call": 36315, "smiles": "Cc1ccccc1C(=O)N[C@H]1CC[NH+](C2CCOCC2)[C@@H](C)C1", "score": -1.1126338243484497, "best_so_far": 0.09763296693563461}
+{"call": 36316, "smiles": "Cc1ccccc1C(=O)NC1(C)CC[NH+](C2CCOCC2)CC1", "score": -1.4649838209152222, "best_so_far": 0.09763296693563461}
+{"call": 36317, "smiles": "CC1(NC(=O)c2ccccc2O)CC[NH+](C2CCOCC2)CC1", "score": -1.3559355735778809, "best_so_far": 0.09763296693563461}
+{"call": 36318, "smiles": "O=C(Nc1ccccc1Cl)N1CCCC[C@H]1c1cccc(F)c1", "score": -0.8690518140792847, "best_so_far": 0.09763296693563461}
+{"call": 36319, "smiles": "Nc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.8890372514724731, "best_so_far": 0.09763296693563461}
+{"call": 36320, "smiles": "Oc1cc(OCc2ccc(Br)cc2)ccc1-c1ccccc1", "score": -1.2069265842437744, "best_so_far": 0.09763296693563461}
+{"call": 36321, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.7327628135681152, "best_so_far": 0.09763296693563461}
+{"call": 36322, "smiles": "O=C1CCC[C@H](C(=O)N[C@H]2CCC[C@@H](c3ccccc3)C2)C1", "score": -1.4753332138061523, "best_so_far": 0.09763296693563461}
+{"call": 36323, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2283076047897339, "best_so_far": 0.09763296693563461}
+{"call": 36324, "smiles": "CC1CCCCN1Cc1ccccc1", "score": -1.7943670749664307, "best_so_far": 0.09763296693563461}
+{"call": 36325, "smiles": "O=C(Nc1ccc(N2CCNCC2=O)cc1)c1ccccc1", "score": -1.3439160585403442, "best_so_far": 0.09763296693563461}
+{"call": 36326, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.1815576553344727, "best_so_far": 0.09763296693563461}
+{"call": 36327, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2992568016052246, "best_so_far": 0.09763296693563461}
+{"call": 36328, "smiles": "O=C(NCC1CCOCC1)N[C@@H]1CCC[C@H](O)C1", "score": -1.7169424295425415, "best_so_far": 0.09763296693563461}
+{"call": 36329, "smiles": "O=C(CN1CCCC1=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -1.367077350616455, "best_so_far": 0.09763296693563461}
+{"call": 36330, "smiles": "O=C(c1ccc(F)cc1F)N1CCCC[C@H]1C[NH+]1CCCCC1", "score": -0.8658101558685303, "best_so_far": 0.09763296693563461}
+{"call": 36331, "smiles": "CC(C)c1ccc(C(=O)Nc2c(F)ccc(N)c2F)cc1", "score": -0.6645979881286621, "best_so_far": 0.09763296693563461}
+{"call": 36332, "smiles": "COc1ccc(OCC(=O)N2CCS(=O)(=O)C2)cc1", "score": -1.6218793392181396, "best_so_far": 0.09763296693563461}
+{"call": 36333, "smiles": "CC(C)[C@@H](Cc1ccccc1)NC(=O)c1ccc(N)nc1", "score": -1.2900186777114868, "best_so_far": 0.09763296693563461}
+{"call": 36334, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599929451942444, "best_so_far": 0.09763296693563461}
+{"call": 36335, "smiles": "Cc1cccnc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.0377424955368042, "best_so_far": 0.09763296693563461}
+{"call": 36336, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.9212254285812378, "best_so_far": 0.09763296693563461}
+{"call": 36337, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.672439455986023, "best_so_far": 0.09763296693563461}
+{"call": 36338, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ncccc3C)CC2)cc1", "score": -1.0177595615386963, "best_so_far": 0.09763296693563461}
+{"call": 36339, "smiles": "Cc1ccccc1C(=O)Nc1cccc(N2CCO[C@H](C)C2)c1", "score": -1.2326406240463257, "best_so_far": 0.09763296693563461}
+{"call": 36340, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1", "score": -1.4885258674621582, "best_so_far": 0.09763296693563461}
+{"call": 36341, "smiles": "O=C(NC[C@H](O)C1(F)CCOCC1)NC1CCCCC1", "score": -1.6138420104980469, "best_so_far": 0.09763296693563461}
+{"call": 36342, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ncccc12", "score": -0.3463575541973114, "best_so_far": 0.09763296693563461}
+{"call": 36343, "smiles": "Cc1cccc(NC(=O)c2ccc(-c3ccccc3)nn2)c1F", "score": -0.8500421643257141, "best_so_far": 0.09763296693563461}
+{"call": 36344, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(I)cc1F", "score": -0.947913408279419, "best_so_far": 0.09763296693563461}
+{"call": 36345, "smiles": "C[C@H]1C[NH+](Cc2ccc(Br)cc2)CC[NH+]1Cc1ccccc1", "score": -1.4168505668640137, "best_so_far": 0.09763296693563461}
+{"call": 36346, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1Br", "score": -1.0416390895843506, "best_so_far": 0.09763296693563461}
+{"call": 36347, "smiles": "O=C(NCCCCc1cccc(Br)c1)c1ccc2nc[nH]c2c1", "score": -1.0575848817825317, "best_so_far": 0.09763296693563461}
+{"call": 36348, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9636020064353943, "best_so_far": 0.09763296693563461}
+{"call": 36349, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(O)c1", "score": -1.2481458187103271, "best_so_far": 0.09763296693563461}
+{"call": 36350, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1", "score": -0.9206811785697937, "best_so_far": 0.09763296693563461}
+{"call": 36351, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0999528169631958, "best_so_far": 0.09763296693563461}
+{"call": 36352, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1854103803634644, "best_so_far": 0.09763296693563461}
+{"call": 36353, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339478135108948, "best_so_far": 0.09763296693563461}
+{"call": 36354, "smiles": "CC(C)c1ccc(NC(=O)[C@H](C)c2ccc(O)cc2)cc1", "score": -1.2212250232696533, "best_so_far": 0.09763296693563461}
+{"call": 36355, "smiles": "CC(C)N1CC[NH+](CCC(=O)Nc2ccc(Cl)nc2)CC1", "score": -1.0514135360717773, "best_so_far": 0.09763296693563461}
+{"call": 36356, "smiles": "Cc1cc(C(C)C)ccc1NC(=O)c1cc(I)ccc1F", "score": -0.6321398615837097, "best_so_far": 0.09763296693563461}
+{"call": 36357, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2F)C[C@@H]1C", "score": -0.6068680286407471, "best_so_far": 0.09763296693563461}
+{"call": 36358, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Br)cc1O", "score": -0.9926164150238037, "best_so_far": 0.09763296693563461}
+{"call": 36359, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(N2CCCCC2)nc1", "score": -1.0456159114837646, "best_so_far": 0.09763296693563461}
+{"call": 36360, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)N1CCN=C(O)C1", "score": -1.2903306484222412, "best_so_far": 0.09763296693563461}
+{"call": 36361, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(F)c1", "score": -0.9277290105819702, "best_so_far": 0.09763296693563461}
+{"call": 36362, "smiles": "Nc1nc(-c2ccc(F)cc2)ccc1NC(=O)c1ccccc1", "score": -0.9408076405525208, "best_so_far": 0.09763296693563461}
+{"call": 36363, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9593542814254761, "best_so_far": 0.09763296693563461}
+{"call": 36364, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0687271356582642, "best_so_far": 0.09763296693563461}
+{"call": 36365, "smiles": "O=C(N[C@H]1CC12CCCC2)N1CC[C@H](c2ccccc2)C1", "score": -1.4585645198822021, "best_so_far": 0.09763296693563461}
+{"call": 36366, "smiles": "Cc1ccc(C(=O)N2CCOC[C@@H]2C[NH+]2CCCCC2)c(Cl)c1", "score": -1.0103297233581543, "best_so_far": 0.09763296693563461}
+{"call": 36367, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.9886139035224915, "best_so_far": 0.09763296693563461}
+{"call": 36368, "smiles": "O=C(c1cc2ccccc2o1)N1CC[NH+](CC2CCCC2)CC1", "score": -1.2276618480682373, "best_so_far": 0.09763296693563461}
+{"call": 36369, "smiles": "Cc1ccc(C(=O)N2CC[NH+](C[C@H]3CCCOC3)CC2)c(O)c1", "score": -1.3519632816314697, "best_so_far": 0.09763296693563461}
+{"call": 36370, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(-c3ccc(O)cc3)cc2)CC1", "score": -1.1714141368865967, "best_so_far": 0.09763296693563461}
+{"call": 36371, "smiles": "CC(Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.4319261312484741, "best_so_far": 0.09763296693563461}
+{"call": 36372, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9188398718833923, "best_so_far": 0.09763296693563461}
+{"call": 36373, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1", "score": -0.8748889565467834, "best_so_far": 0.09763296693563461}
+{"call": 36374, "smiles": "O=C(CCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.5156400203704834, "best_so_far": 0.09763296693563461}
+{"call": 36375, "smiles": "Oc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1O", "score": -1.4018522500991821, "best_so_far": 0.09763296693563461}
+{"call": 36376, "smiles": "c1ccc(N2CC[NH+](Cc3nnnn3-c3ccccc3)CC2)cc1", "score": -1.1934013366699219, "best_so_far": 0.09763296693563461}
+{"call": 36377, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH2+]C[C@H]1Cc1ccccc1", "score": -0.9300010204315186, "best_so_far": 0.09763296693563461}
+{"call": 36378, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0128237009048462, "best_so_far": 0.09763296693563461}
+{"call": 36379, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)n[nH]1", "score": -0.9371377825737, "best_so_far": 0.09763296693563461}
+{"call": 36380, "smiles": "C[NH+]1CCN(C(=O)c2ccc(Nc3ncccc3F)cc2)CC1", "score": -0.9793763160705566, "best_so_far": 0.09763296693563461}
+{"call": 36381, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -1.0069730281829834, "best_so_far": 0.09763296693563461}
+{"call": 36382, "smiles": "CC(C)[NH+]1CCC[C@H](NC(=O)N2CCOC3(CCC3)C2)C1", "score": -1.486534595489502, "best_so_far": 0.09763296693563461}
+{"call": 36383, "smiles": "Cc1cc(Cl)c(Cl)cc1NC(=O)c1ccc(C(C)C)cc1", "score": -0.5178874731063843, "best_so_far": 0.09763296693563461}
+{"call": 36384, "smiles": "CC(C)c1ccc(C(=O)Nc2cc(Cl)c(F)cc2Cl)cc1", "score": -0.5865788459777832, "best_so_far": 0.09763296693563461}
+{"call": 36385, "smiles": "CC(C)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1", "score": -1.2037409543991089, "best_so_far": 0.09763296693563461}
+{"call": 36386, "smiles": "CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCN3)cc1", "score": -1.066356897354126, "best_so_far": 0.09763296693563461}
+{"call": 36387, "smiles": "CC(C)c1cc(Br)ccc1NC(=O)c1ccc(F)cc1O", "score": -0.720660924911499, "best_so_far": 0.09763296693563461}
+{"call": 36388, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(C(C)C)c(C)c1", "score": -0.9614514112472534, "best_so_far": 0.09763296693563461}
+{"call": 36389, "smiles": "Cc1cc(O)ccc1C(=O)Nc1cc(Br)ccc1C(C)C", "score": -0.7742777466773987, "best_so_far": 0.09763296693563461}
+{"call": 36390, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6641348600387573, "best_so_far": 0.09763296693563461}
+{"call": 36391, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8001267313957214, "best_so_far": 0.09763296693563461}
+{"call": 36392, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274307012557983, "best_so_far": 0.09763296693563461}
+{"call": 36393, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6606321930885315, "best_so_far": 0.09763296693563461}
+{"call": 36394, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2)C1", "score": -1.2160695791244507, "best_so_far": 0.09763296693563461}
+{"call": 36395, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.4717941284179688, "best_so_far": 0.09763296693563461}
+{"call": 36396, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2762688398361206, "best_so_far": 0.09763296693563461}
+{"call": 36397, "smiles": "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(N)cc2)C1", "score": -1.3370863199234009, "best_so_far": 0.09763296693563461}
+{"call": 36398, "smiles": "Cn1ccc(NC(=O)c2csc(-c3ccc(Br)cc3)n2)n1", "score": -0.8096379637718201, "best_so_far": 0.09763296693563461}
+{"call": 36399, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.1452003717422485, "best_so_far": 0.09763296693563461}
+{"call": 36400, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617096185684204, "best_so_far": 0.09763296693563461}
+{"call": 36401, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.0748347043991089, "best_so_far": 0.09763296693563461}
+{"call": 36402, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.2548375129699707, "best_so_far": 0.09763296693563461}
+{"call": 36403, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.9303140044212341, "best_so_far": 0.09763296693563461}
+{"call": 36404, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9950074553489685, "best_so_far": 0.09763296693563461}
+{"call": 36405, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.8540130257606506, "best_so_far": 0.09763296693563461}
+{"call": 36406, "smiles": "O=C(N[C@@H]1CCN(C2CCCCC2)C1=O)c1ccc(Br)cc1", "score": -1.0209654569625854, "best_so_far": 0.09763296693563461}
+{"call": 36407, "smiles": "O=C(Nc1ccc(Cl)cc1O)c1cccc(N2CCCCC2)c1", "score": -1.0006356239318848, "best_so_far": 0.09763296693563461}
+{"call": 36408, "smiles": "O=C(NC1C[NH+](C2CCCCC2)C1)c1ccc2ccccc2n1", "score": -0.9835558533668518, "best_so_far": 0.09763296693563461}
+{"call": 36409, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.0630335807800293, "best_so_far": 0.09763296693563461}
+{"call": 36410, "smiles": "Cc1ccc(C(=O)N2CCOC[C@H]2Cc2ccccc2)c(O)c1", "score": -1.2541966438293457, "best_so_far": 0.09763296693563461}
+{"call": 36411, "smiles": "O=C(c1ccc(F)cc1F)N1CCOC[C@@H]1Cc1ccccc1", "score": -1.1936546564102173, "best_so_far": 0.09763296693563461}
+{"call": 36412, "smiles": "Cc1ccc(C(=O)N2CC[NH2+]C[C@H]2Cc2ccccc2)c(F)c1", "score": -1.1409333944320679, "best_so_far": 0.09763296693563461}
+{"call": 36413, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCOC[C@@H]1Cc1ccccc1", "score": -1.1998804807662964, "best_so_far": 0.09763296693563461}
+{"call": 36414, "smiles": "CC(C)c1ccc(C(=O)Nc2c(Cl)cc(N)cc2Cl)cc1", "score": -0.5791662931442261, "best_so_far": 0.09763296693563461}
+{"call": 36415, "smiles": "CC(C)c1ccc(C(=O)Nc2c(O)cc(Cl)cc2Cl)cc1", "score": -0.5655596852302551, "best_so_far": 0.09763296693563461}
+{"call": 36416, "smiles": "CC(C)c1ccc(C(=O)Nc2c(F)cc(Cl)cc2Cl)cc1", "score": -0.40886473655700684, "best_so_far": 0.09763296693563461}
+{"call": 36417, "smiles": "Cc1cc(C)c(O)c(NC(=O)c2ccc(C(C)C)cc2)c1", "score": -0.9581173062324524, "best_so_far": 0.09763296693563461}
+{"call": 36418, "smiles": "Cc1cc(C)c(NC(=O)c2ccc(C(C)C)cc2)c(C)c1", "score": -0.9816749691963196, "best_so_far": 0.09763296693563461}
+{"call": 36419, "smiles": "CC(C)c1ccc(C(=O)Nc2cc(Cl)c(F)cc2Br)cc1", "score": -0.4268995225429535, "best_so_far": 0.09763296693563461}
+{"call": 36420, "smiles": "Cc1cc(Br)cc(Cl)c1NC(=O)c1ccc(C(C)C)cc1", "score": -0.6164256930351257, "best_so_far": 0.09763296693563461}
+{"call": 36421, "smiles": "Cc1cc(Br)c(Cl)cc1NC(=O)c1ccc(C(C)C)cc1", "score": -0.5786527395248413, "best_so_far": 0.09763296693563461}
+{"call": 36422, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.8456628918647766, "best_so_far": 0.09763296693563461}
+{"call": 36423, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.7279981970787048, "best_so_far": 0.09763296693563461}
+{"call": 36424, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289180755615234, "best_so_far": 0.09763296693563461}
+{"call": 36425, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(C)c3)CC2)cc1", "score": -0.924372136592865, "best_so_far": 0.09763296693563461}
+{"call": 36426, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8606986403465271, "best_so_far": 0.09763296693563461}
+{"call": 36427, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.860696017742157, "best_so_far": 0.09763296693563461}
+{"call": 36428, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339391112327576, "best_so_far": 0.09763296693563461}
+{"call": 36429, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7409548163414001, "best_so_far": 0.09763296693563461}
+{"call": 36430, "smiles": "CC(C)c1cc(O)ccc1NC(=O)c1ccc(Br)cc1F", "score": -0.7166796922683716, "best_so_far": 0.09763296693563461}
+{"call": 36431, "smiles": "Cc1ccc(C(C)C)c(NC(=O)c2ccc(Cl)cc2C)c1", "score": -0.7615817189216614, "best_so_far": 0.09763296693563461}
+{"call": 36432, "smiles": "CC(C)c1cc(Br)ccc1NC(=O)c1ccc(Cl)cc1F", "score": -0.5078615546226501, "best_so_far": 0.09763296693563461}
+{"call": 36433, "smiles": "CC(C)c1ccc(Br)cc1NC(=O)c1ccc(N)cc1Cl", "score": -0.5545278191566467, "best_so_far": 0.09763296693563461}
+{"call": 36434, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.7902012467384338, "best_so_far": 0.09763296693563461}
+{"call": 36435, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352402210235596, "best_so_far": 0.09763296693563461}
+{"call": 36436, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8045329451560974, "best_so_far": 0.09763296693563461}
+{"call": 36437, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8512685894966125, "best_so_far": 0.09763296693563461}
+{"call": 36438, "smiles": "CC(C)c1cc(Br)ccc1NC(=O)c1ccc(O)cc1F", "score": -0.7193673849105835, "best_so_far": 0.09763296693563461}
+{"call": 36439, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2Cl)c(C)c1", "score": -0.7658523321151733, "best_so_far": 0.09763296693563461}
+{"call": 36440, "smiles": "CC(C)[C@@H]1CC[NH+](C)C[C@H]1NC(=O)c1ccc(F)cc1N", "score": -0.7470594048500061, "best_so_far": 0.09763296693563461}
+{"call": 36441, "smiles": "Cc1cc(C(C)C)ccc1NC(=O)c1ccc(F)cc1Br", "score": -0.598493218421936, "best_so_far": 0.09763296693563461}
+{"call": 36442, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1O", "score": -0.9030253291130066, "best_so_far": 0.09763296693563461}
+{"call": 36443, "smiles": "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6820350885391235, "best_so_far": 0.09763296693563461}
+{"call": 36444, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.8830392360687256, "best_so_far": 0.09763296693563461}
+{"call": 36445, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6657733917236328, "best_so_far": 0.09763296693563461}
+{"call": 36446, "smiles": "C[NH+]1CCN(c2cccc(NC(=O)c3ccccc3Cl)c2)CC1", "score": -1.0121359825134277, "best_so_far": 0.09763296693563461}
+{"call": 36447, "smiles": "CN1CC[C@H](NC(=O)c2cccc(-c3ccccc3)c2)C1=O", "score": -1.1944369077682495, "best_so_far": 0.09763296693563461}
+{"call": 36448, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0594314336776733, "best_so_far": 0.09763296693563461}
+{"call": 36449, "smiles": "Cc1nc(SCc2ccc(F)cc2)cc(-c2ccccc2)n1", "score": -0.980226993560791, "best_so_far": 0.09763296693563461}
+{"call": 36450, "smiles": "Nc1cc(I)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -0.9388602375984192, "best_so_far": 0.09763296693563461}
+{"call": 36451, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)s1", "score": -1.1175490617752075, "best_so_far": 0.09763296693563461}
+{"call": 36452, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0074883699417114, "best_so_far": 0.09763296693563461}
+{"call": 36453, "smiles": "O=C(c1ccccc1C1CCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7937609553337097, "best_so_far": 0.09763296693563461}
+{"call": 36454, "smiles": "Cc1ccc(C[NH+]2CCC(Nc3ccc(Br)cn3)CC2)cc1", "score": -1.1103339195251465, "best_so_far": 0.09763296693563461}
+{"call": 36455, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.148199200630188, "best_so_far": 0.09763296693563461}
+{"call": 36456, "smiles": "O=C(Nc1ccc(O)cc1)N1CCC[C@H](c2ccccc2F)C1", "score": -1.050512671470642, "best_so_far": 0.09763296693563461}
+{"call": 36457, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)OCCC(=O)N3)cc1C", "score": -0.924920916557312, "best_so_far": 0.09763296693563461}
+{"call": 36458, "smiles": "c1ccc(CNc2cc(-c3ccccc3)nc3ccccc23)cc1", "score": -1.16034996509552, "best_so_far": 0.09763296693563461}
+{"call": 36459, "smiles": "O=C(C[NH+]1CCN(c2ccccc2Cl)CC1)NC1CCCCC1", "score": -1.1203097105026245, "best_so_far": 0.09763296693563461}
+{"call": 36460, "smiles": "C[C@H]1CCCCN(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)C1", "score": -1.304541826248169, "best_so_far": 0.09763296693563461}
+{"call": 36461, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0138615369796753, "best_so_far": 0.09763296693563461}
+{"call": 36462, "smiles": "C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "score": -1.2884935140609741, "best_so_far": 0.09763296693563461}
+{"call": 36463, "smiles": "CCC[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.7104938626289368, "best_so_far": 0.09763296693563461}
+{"call": 36464, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3cccc(F)c3)C2)cn1", "score": -1.1128318309783936, "best_so_far": 0.09763296693563461}
+{"call": 36465, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)NC[C@@H]1CCOC2(CCCC2)C1", "score": -1.528236985206604, "best_so_far": 0.09763296693563461}
+{"call": 36466, "smiles": "O=C(CCOc1ccccc1)Nc1ccc(F)c2nccnc12", "score": -1.131850242614746, "best_so_far": 0.09763296693563461}
+{"call": 36467, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2cccnc2Cl)CC1", "score": -0.8503214120864868, "best_so_far": 0.09763296693563461}
+{"call": 36468, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0128167867660522, "best_so_far": 0.09763296693563461}
+{"call": 36469, "smiles": "CC(C)(C)CCCCNC(=O)N1CCN(c2ccccc2)CC1", "score": -1.4851619005203247, "best_so_far": 0.09763296693563461}
+{"call": 36470, "smiles": "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cc1", "score": -1.1591616868972778, "best_so_far": 0.09763296693563461}
+{"call": 36471, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccon3)CC2)cc1", "score": -1.1849497556686401, "best_so_far": 0.09763296693563461}
+{"call": 36472, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0170841217041016, "best_so_far": 0.09763296693563461}
+{"call": 36473, "smiles": "CCc1ccc(NC(=O)C(=O)N2CCc3ccccc32)cc1", "score": -1.162483811378479, "best_so_far": 0.09763296693563461}
+{"call": 36474, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4845281839370728, "best_so_far": 0.09763296693563461}
+{"call": 36475, "smiles": "Cc1ccc(-c2ccc(CNc3ccc(N)cc3)cc2)cc1", "score": -1.3230139017105103, "best_so_far": 0.09763296693563461}
+{"call": 36476, "smiles": "O=C(c1cc(Cl)ccc1F)N1CCC(Cc2ccccc2)CC1", "score": -0.9401998519897461, "best_so_far": 0.09763296693563461}
+{"call": 36477, "smiles": "O=C([O-])C1CCN(C(=O)N2CCC[C@H]2c2ccccc2)CC1", "score": -1.1574050188064575, "best_so_far": 0.09763296693563461}
+{"call": 36478, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)[C@@H]2Cc3ccccc32)CC1", "score": -0.6660977005958557, "best_so_far": 0.09763296693563461}
+{"call": 36479, "smiles": "CC1CCCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.366941213607788, "best_so_far": 0.09763296693563461}
+{"call": 36480, "smiles": "C[C@@H](Cc1ccc(O)cc1)Nc1ccc(-c2nn[n-]n2)cc1", "score": -1.1647690534591675, "best_so_far": 0.09763296693563461}
+{"call": 36481, "smiles": "CC(C)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.2139809131622314, "best_so_far": 0.09763296693563461}
+{"call": 36482, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3126791715621948, "best_so_far": 0.09763296693563461}
+{"call": 36483, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.9955498576164246, "best_so_far": 0.09763296693563461}
+{"call": 36484, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4389232397079468, "best_so_far": 0.09763296693563461}
+{"call": 36485, "smiles": "Nc1cccnc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.967958390712738, "best_so_far": 0.09763296693563461}
+{"call": 36486, "smiles": "O=C(Cc1ccccc1Br)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2410160303115845, "best_so_far": 0.09763296693563461}
+{"call": 36487, "smiles": "[NH3+][C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1", "score": -1.459600567817688, "best_so_far": 0.09763296693563461}
+{"call": 36488, "smiles": "O=C(c1ccc(O)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.4028339385986328, "best_so_far": 0.09763296693563461}
+{"call": 36489, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0993707180023193, "best_so_far": 0.09763296693563461}
+{"call": 36490, "smiles": "Nc1ccc(C(=O)N2CC3(CCCC3)[C@@H]2c2ccc(F)cc2)cc1", "score": -0.9843617081642151, "best_so_far": 0.09763296693563461}
+{"call": 36491, "smiles": "O=C1NCC[C@H]1c1ccccc1", "score": -1.8469936847686768, "best_so_far": 0.09763296693563461}
+{"call": 36492, "smiles": "O=C(Nc1ccc(O)cc1)N1CCOC[C@@H]1c1ccccc1F", "score": -1.1801854372024536, "best_so_far": 0.09763296693563461}
+{"call": 36493, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6009857058525085, "best_so_far": 0.09763296693563461}
+{"call": 36494, "smiles": "CCC(=O)N1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1", "score": -1.4121263027191162, "best_so_far": 0.09763296693563461}
+{"call": 36495, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.1690114736557007, "best_so_far": 0.09763296693563461}
+{"call": 36496, "smiles": "Cc1ccn(-c2ccccc2)n1", "score": -1.8471912145614624, "best_so_far": 0.09763296693563461}
+{"call": 36497, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.499705195426941, "best_so_far": 0.09763296693563461}
+{"call": 36498, "smiles": "Nc1ccc(C2CCN(Cc3ccc(S(N)(=O)=O)s3)CC2)cc1", "score": -0.9942421317100525, "best_so_far": 0.09763296693563461}
+{"call": 36499, "smiles": "COCC1CCN(C(=O)c2ccc(CCO)cc2)CC1", "score": -1.5566856861114502, "best_so_far": 0.09763296693563461}
+{"call": 36500, "smiles": "O=C1CCCN1CC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0332757234573364, "best_so_far": 0.09763296693563461}
+{"call": 36501, "smiles": "CC(C)[C@H]([NH3+])C(=O)N1CCC(COc2ccccc2)CC1", "score": -1.4822043180465698, "best_so_far": 0.09763296693563461}
+{"call": 36502, "smiles": "c1ccc(CN2CCC(c3nc(-c4ccccc4)no3)CC2)cc1", "score": -1.398229718208313, "best_so_far": 0.09763296693563461}
+{"call": 36503, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1", "score": -1.1601818799972534, "best_so_far": 0.09763296693563461}
+{"call": 36504, "smiles": "c1ccc(N2CC[NH+](Cc3nnnn3-c3ccccc3)CC2)cc1", "score": -1.0693310499191284, "best_so_far": 0.09763296693563461}
+{"call": 36505, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2358157634735107, "best_so_far": 0.09763296693563461}
+{"call": 36506, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4293994903564453, "best_so_far": 0.09763296693563461}
+{"call": 36507, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0723670721054077, "best_so_far": 0.09763296693563461}
+{"call": 36508, "smiles": "Sc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.386816143989563, "best_so_far": 0.09763296693563461}
+{"call": 36509, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4358798265457153, "best_so_far": 0.09763296693563461}
+{"call": 36510, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)cc1", "score": -0.8689668774604797, "best_so_far": 0.09763296693563461}
+{"call": 36511, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)cc1", "score": -0.48150166869163513, "best_so_far": 0.09763296693563461}
+{"call": 36512, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9639999270439148, "best_so_far": 0.09763296693563461}
+{"call": 36513, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5946506857872009, "best_so_far": 0.09763296693563461}
+{"call": 36514, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1", "score": -1.3481547832489014, "best_so_far": 0.09763296693563461}
+{"call": 36515, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1", "score": -0.6189101934432983, "best_so_far": 0.09763296693563461}
+{"call": 36516, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccon2)CC1", "score": -1.0285191535949707, "best_so_far": 0.09763296693563461}
+{"call": 36517, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6726158261299133, "best_so_far": 0.09763296693563461}
+{"call": 36518, "smiles": "COc1ccc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cc1", "score": -1.046958327293396, "best_so_far": 0.09763296693563461}
+{"call": 36519, "smiles": "O=C(c1ccccc1Cl)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.9283164739608765, "best_so_far": 0.09763296693563461}
+{"call": 36520, "smiles": "Cn1cnc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)c1", "score": -1.0316704511642456, "best_so_far": 0.09763296693563461}
+{"call": 36521, "smiles": "Cc1ccccc1OC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1452014446258545, "best_so_far": 0.09763296693563461}
+{"call": 36522, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)cc2)CC[C@@H]1c1ccc(F)cc1", "score": -0.6710939407348633, "best_so_far": 0.09763296693563461}
+{"call": 36523, "smiles": "O=C(c1ccc(Cl)cc1)N1Cc2ccccc2C[C@@H]1c1ccc(F)cc1", "score": -0.5371887683868408, "best_so_far": 0.09763296693563461}
+{"call": 36524, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.7377073764801025, "best_so_far": 0.09763296693563461}
+{"call": 36525, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1100354194641113, "best_so_far": 0.09763296693563461}
+{"call": 36526, "smiles": "Clc1ccc(CC2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.096757411956787, "best_so_far": 0.09763296693563461}
+{"call": 36527, "smiles": "Fc1ccc(CN2CCC(Oc3ccc(F)cc3)CC2)cc1", "score": -1.4984151124954224, "best_so_far": 0.09763296693563461}
+{"call": 36528, "smiles": "Fc1ccc(CN2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "score": -1.2807270288467407, "best_so_far": 0.09763296693563461}
+{"call": 36529, "smiles": "CN1CCC(c2ccc(F)cc2)CC1", "score": -1.7469000816345215, "best_so_far": 0.09763296693563461}
+{"call": 36530, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9418410658836365, "best_so_far": 0.09763296693563461}
+{"call": 36531, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0703740119934082, "best_so_far": 0.09763296693563461}
+{"call": 36532, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.158734917640686, "best_so_far": 0.09763296693563461}
+{"call": 36533, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3702633380889893, "best_so_far": 0.09763296693563461}
+{"call": 36534, "smiles": "Cc1ccc(OC2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3014758825302124, "best_so_far": 0.09763296693563461}
+{"call": 36535, "smiles": "Cc1ccc(OC2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.5066825151443481, "best_so_far": 0.09763296693563461}
+{"call": 36536, "smiles": "Fc1ccc(CN2CCC(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1534353494644165, "best_so_far": 0.09763296693563461}
+{"call": 36537, "smiles": "Cc1ccc(CN2CCC(Oc3ccc(Br)cc3)CC2)cc1", "score": -1.3503522872924805, "best_so_far": 0.09763296693563461}
+{"call": 36538, "smiles": "O=C(CCc1ccccc1)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.5408602952957153, "best_so_far": 0.09763296693563461}
+{"call": 36539, "smiles": "c1ccc(-c2nnc(C[NH+]3CCN(c4ccccc4)CC3)o2)cc1", "score": -1.2873883247375488, "best_so_far": 0.09763296693563461}
+{"call": 36540, "smiles": "C[C@@H](CC(=O)Nc1ccnn1-c1ccccc1)c1ccccc1", "score": -1.3735748529434204, "best_so_far": 0.09763296693563461}
+{"call": 36541, "smiles": "c1ccc(-c2noc(C[NH+]3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.2693955898284912, "best_so_far": 0.09763296693563461}
+{"call": 36542, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8817132711410522, "best_so_far": 0.09763296693563461}
+{"call": 36543, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(O)ccc4c3)CC2)cc1", "score": -0.7233397960662842, "best_so_far": 0.09763296693563461}
+{"call": 36544, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(Cl)cc4c3)CC2)cc1", "score": -0.4758577048778534, "best_so_far": 0.09763296693563461}
+{"call": 36545, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)cnc4c3)CC2)cc1", "score": -0.5859858989715576, "best_so_far": 0.09763296693563461}
+{"call": 36546, "smiles": "Cc1ccc(C(=O)N2CC3(CCCC3)[C@H]2c2ccc(F)cc2)cc1", "score": -1.0384408235549927, "best_so_far": 0.09763296693563461}
+{"call": 36547, "smiles": "O=C(c1ccc(O)cc1)N1Cc2ccccc2C[C@H]1c1ccc(F)cc1", "score": -0.6952908039093018, "best_so_far": 0.09763296693563461}
+{"call": 36548, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)[C@@H](C)O1", "score": -0.8780359029769897, "best_so_far": 0.09763296693563461}
+{"call": 36549, "smiles": "O=C(c1ccc(Br)cc1)N1CC2(CCCC2)[C@H]1c1ccc(F)cc1", "score": -0.7476733922958374, "best_so_far": 0.09763296693563461}
+{"call": 36550, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6857733130455017, "best_so_far": 0.09763296693563461}
+{"call": 36551, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1", "score": -0.591219961643219, "best_so_far": 0.09763296693563461}
+{"call": 36552, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5283229351043701, "best_so_far": 0.09763296693563461}
+{"call": 36553, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)nc4c3)CC2)cc1", "score": -0.5914402008056641, "best_so_far": 0.09763296693563461}
+{"call": 36554, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1", "score": -0.7355659604072571, "best_so_far": 0.09763296693563461}
+{"call": 36555, "smiles": "Nc1ccc(CC(=O)N2CCN(c3cc(F)cc(F)c3)CC2)cc1", "score": -0.8832675218582153, "best_so_far": 0.09763296693563461}
+{"call": 36556, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.7994868755340576, "best_so_far": 0.09763296693563461}
+{"call": 36557, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7409451007843018, "best_so_far": 0.09763296693563461}
+{"call": 36558, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CC[C@H]1c1ccc(Cl)cc1", "score": -0.6704357266426086, "best_so_far": 0.09763296693563461}
+{"call": 36559, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(C)cc4)ncc3C2)cc1", "score": -0.5607960224151611, "best_so_far": 0.09763296693563461}
+{"call": 36560, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)cc2)CC[C@H]1c1ccc(Cl)cc1", "score": -0.6983622312545776, "best_so_far": 0.09763296693563461}
+{"call": 36561, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)C(C)(C)C2)cc1", "score": -0.8103852272033691, "best_so_far": 0.09763296693563461}
+{"call": 36562, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6630612015724182, "best_so_far": 0.09763296693563461}
+{"call": 36563, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.7517049312591553, "best_so_far": 0.09763296693563461}
+{"call": 36564, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7256612777709961, "best_so_far": 0.09763296693563461}
+{"call": 36565, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(C)c3)CC2)cc1", "score": -0.8031593561172485, "best_so_far": 0.09763296693563461}
+{"call": 36566, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@@H](c2ccc(O)cc2)O1", "score": -1.0192828178405762, "best_so_far": 0.09763296693563461}
+{"call": 36567, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.7706135511398315, "best_so_far": 0.09763296693563461}
+{"call": 36568, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.763664186000824, "best_so_far": 0.09763296693563461}
+{"call": 36569, "smiles": "C[C@@H]1O[C@@H](C)CN(C(=O)c2ccc(N)cc2)[C@@H]1c1ccc(F)cc1", "score": -0.7860915064811707, "best_so_far": 0.09763296693563461}
+{"call": 36570, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7527873516082764, "best_so_far": 0.09763296693563461}
+{"call": 36571, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.704662799835205, "best_so_far": 0.09763296693563461}
+{"call": 36572, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7046678066253662, "best_so_far": 0.09763296693563461}
+{"call": 36573, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H](F)C(F)(F)F)CC2)cc1", "score": -0.7273180484771729, "best_so_far": 0.09763296693563461}
+{"call": 36574, "smiles": "CC1(C)CC[C@@H](NC(=O)c2ccc(-c3cccs3)cc2)C1", "score": -1.3324906826019287, "best_so_far": 0.09763296693563461}
+{"call": 36575, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.9747212529182434, "best_so_far": 0.09763296693563461}
+{"call": 36576, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4702233374118805, "best_so_far": 0.09763296693563461}
+{"call": 36577, "smiles": "Fc1ccc(C[NH+]2CCC(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1774898767471313, "best_so_far": 0.09763296693563461}
+{"call": 36578, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1960583925247192, "best_so_far": 0.09763296693563461}
+{"call": 36579, "smiles": "O=C([C@@H]1CCCC[C@H]1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1111347675323486, "best_so_far": 0.09763296693563461}
+{"call": 36580, "smiles": "CC(C)Oc1ccccc1NC(=O)c1ccon1", "score": -1.629037618637085, "best_so_far": 0.09763296693563461}
+{"call": 36581, "smiles": "C[C@H]1C[NH2+]CCN1c1ccc(NC(=O)Cc2ccccc2)cc1", "score": -1.3519514799118042, "best_so_far": 0.09763296693563461}
+{"call": 36582, "smiles": "C[C@H]1CCCN(C(=O)NCc2nn(C)c3c2CCCC3)C1", "score": -0.7188495993614197, "best_so_far": 0.09763296693563461}
+{"call": 36583, "smiles": "O=C([C@@H]1CCC2(CCCCCC2)C1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9268081188201904, "best_so_far": 0.09763296693563461}
+{"call": 36584, "smiles": "CC(C)Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1", "score": -1.2340768575668335, "best_so_far": 0.09763296693563461}
+{"call": 36585, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1O", "score": -1.1561640501022339, "best_so_far": 0.09763296693563461}
+{"call": 36586, "smiles": "O=C(Nc1cc(F)ccc1F)c1ccc(-c2ccccc2)cc1", "score": -1.1364079713821411, "best_so_far": 0.09763296693563461}
+{"call": 36587, "smiles": "COc1ccc(C(=O)NCC[NH+]2CCSC[C@H]2C)cc1", "score": -1.4549802541732788, "best_so_far": 0.09763296693563461}
+{"call": 36588, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)s1", "score": -1.0422133207321167, "best_so_far": 0.09763296693563461}
+{"call": 36589, "smiles": "O=C1C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)CCN1", "score": -1.357832670211792, "best_so_far": 0.09763296693563461}
+{"call": 36590, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9497699737548828, "best_so_far": 0.09763296693563461}
+{"call": 36591, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8014634251594543, "best_so_far": 0.09763296693563461}
+{"call": 36592, "smiles": "O=C(Cc1ccc(Br)cc1)N[C@H]1C[C@H](c2ccccc2)C1", "score": -1.3012855052947998, "best_so_far": 0.09763296693563461}
+{"call": 36593, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0302734375, "best_so_far": 0.09763296693563461}
+{"call": 36594, "smiles": "Cc1ccc(-c2ccc(COc3ccc(F)cc3)cc2)cc1", "score": -1.5021799802780151, "best_so_far": 0.09763296693563461}
+{"call": 36595, "smiles": "O=C1CCC(NC(=O)c2ccc(C3CCCCC3)cc2)CC1", "score": -1.3063392639160156, "best_so_far": 0.09763296693563461}
+{"call": 36596, "smiles": "CC1(C)CN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.501518964767456, "best_so_far": 0.09763296693563461}
+{"call": 36597, "smiles": "O=C(CCc1ccccc1)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.539392113685608, "best_so_far": 0.09763296693563461}
+{"call": 36598, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2Cl)CC1", "score": -0.9577117562294006, "best_so_far": 0.09763296693563461}
+{"call": 36599, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -0.9656980037689209, "best_so_far": 0.09763296693563461}
+{"call": 36600, "smiles": "CN1CCN(C(=O)[C@@H]2CCCC[NH+]2Cc2ccc(Cl)cc2)CC1", "score": -1.0422338247299194, "best_so_far": 0.09763296693563461}
+{"call": 36601, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.3123074769973755, "best_so_far": 0.09763296693563461}
+{"call": 36602, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0785146951675415, "best_so_far": 0.09763296693563461}
+{"call": 36603, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.28373384475708, "best_so_far": 0.09763296693563461}
+{"call": 36604, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9565423130989075, "best_so_far": 0.09763296693563461}
+{"call": 36605, "smiles": "O=C(c1ccc(O)cc1Cl)N1CCN(CC2CCCCC2)CC1", "score": -0.9065532088279724, "best_so_far": 0.09763296693563461}
+{"call": 36606, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.3039385080337524, "best_so_far": 0.09763296693563461}
+{"call": 36607, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6528054475784302, "best_so_far": 0.09763296693563461}
+{"call": 36608, "smiles": "O=C(c1ccc(O)cc1I)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0233380794525146, "best_so_far": 0.09763296693563461}
+{"call": 36609, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.1207003593444824, "best_so_far": 0.09763296693563461}
+{"call": 36610, "smiles": "Cc1ncncc1C(=O)N[C@H]1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.7990248799324036, "best_so_far": 0.09763296693563461}
+{"call": 36611, "smiles": "O=C(N[C@@H]1CC12CCCC2)C1(c2ccccc2)CCCC1", "score": -1.5453102588653564, "best_so_far": 0.09763296693563461}
+{"call": 36612, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)c(C)c2)cn1", "score": -1.0069159269332886, "best_so_far": 0.09763296693563461}
+{"call": 36613, "smiles": "Cc1ccc(N2CCC[C@@H](C(=O)Nc3ccccc3C)C2)cc1", "score": -1.0918446779251099, "best_so_far": 0.09763296693563461}
+{"call": 36614, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.8788296580314636, "best_so_far": 0.09763296693563461}
+{"call": 36615, "smiles": "Nc1ccc(NC(=O)C2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.8280563950538635, "best_so_far": 0.09763296693563461}
+{"call": 36616, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)[C@H]1CC[NH+](C2CCCCC2)C1", "score": -1.0366694927215576, "best_so_far": 0.09763296693563461}
+{"call": 36617, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3C)nc2)cn1", "score": -0.9142153859138489, "best_so_far": 0.09763296693563461}
+{"call": 36618, "smiles": "O=C(c1ccc(Br)cc1)N1CC[NH+](CCc2ccccc2)CC1", "score": -1.4048811197280884, "best_so_far": 0.09763296693563461}
+{"call": 36619, "smiles": "CC[NH+]1CCN(C(=O)c2ccccc2N2CC[NH+](C)CC2)CC1", "score": -1.0518269538879395, "best_so_far": 0.09763296693563461}
+{"call": 36620, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -0.989067018032074, "best_so_far": 0.09763296693563461}
+{"call": 36621, "smiles": "C=C(C[NH+]1CCN(C(=O)c2ccc(C)cc2)CC1)c1ccc(Cl)cc1", "score": -0.8055805563926697, "best_so_far": 0.09763296693563461}
+{"call": 36622, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC2CC(c3ccc(Br)cc3)C2)C1", "score": -1.0198777914047241, "best_so_far": 0.09763296693563461}
+{"call": 36623, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0876036882400513, "best_so_far": 0.09763296693563461}
+{"call": 36624, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.6248956918716431, "best_so_far": 0.09763296693563461}
+{"call": 36625, "smiles": "Bc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1468075513839722, "best_so_far": 0.09763296693563461}
+{"call": 36626, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9032284021377563, "best_so_far": 0.09763296693563461}
+{"call": 36627, "smiles": "O=C1CCCC[C@H]1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.9818481206893921, "best_so_far": 0.09763296693563461}
+{"call": 36628, "smiles": "C[C@H]1C[C@H](C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)CCO1", "score": -1.2394537925720215, "best_so_far": 0.09763296693563461}
+{"call": 36629, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)[C@@H]1CC12CC[NH2+]CC2", "score": -1.4673985242843628, "best_so_far": 0.09763296693563461}
+{"call": 36630, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3cccc(Cl)c3)on2)n1", "score": -1.1509246826171875, "best_so_far": 0.09763296693563461}
+{"call": 36631, "smiles": "Cc1cc(C(=O)Nc2cc(-c3cccc(F)c3)[nH]n2)n[nH]1", "score": -1.029662013053894, "best_so_far": 0.09763296693563461}
+{"call": 36632, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.034477949142456, "best_so_far": 0.09763296693563461}
+{"call": 36633, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "score": -0.8737647533416748, "best_so_far": 0.09763296693563461}
+{"call": 36634, "smiles": "Nc1ccc(F)c(NC(=O)N2CCCC[C@H]2c2ccccc2)c1", "score": -0.9704945683479309, "best_so_far": 0.09763296693563461}
+{"call": 36635, "smiles": "CC(=O)Oc1ccc(OCC2CCCCC2)cc1", "score": -1.694319725036621, "best_so_far": 0.09763296693563461}
+{"call": 36636, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(F)c1", "score": -1.005068063735962, "best_so_far": 0.09763296693563461}
+{"call": 36637, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Br)ccc1Cl", "score": -0.8794302940368652, "best_so_far": 0.09763296693563461}
+{"call": 36638, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4620591700077057, "best_so_far": 0.09763296693563461}
+{"call": 36639, "smiles": "Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0097781419754028, "best_so_far": 0.09763296693563461}
+{"call": 36640, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0065754652023315, "best_so_far": 0.09763296693563461}
+{"call": 36641, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0338464975357056, "best_so_far": 0.09763296693563461}
+{"call": 36642, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9351165890693665, "best_so_far": 0.09763296693563461}
+{"call": 36643, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.525473415851593, "best_so_far": 0.09763296693563461}
+{"call": 36644, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46890050172805786, "best_so_far": 0.09763296693563461}
+{"call": 36645, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5261951684951782, "best_so_far": 0.09763296693563461}
+{"call": 36646, "smiles": "Cc1ccc([C@H](C)CNC(=O)c2cnc3c(c2)CCCC3)cc1", "score": -0.8651856184005737, "best_so_far": 0.09763296693563461}
+{"call": 36647, "smiles": "COc1ccc(C(=O)N[C@H]2CCCN(C3CCCCC3)C2)cn1", "score": -1.1986199617385864, "best_so_far": 0.09763296693563461}
+{"call": 36648, "smiles": "COc1ccc(NC(=O)[C@@H]2CCC[C@@]23CC[NH+](C)C3)cc1", "score": -1.4458256959915161, "best_so_far": 0.09763296693563461}
+{"call": 36649, "smiles": "C[C@@H](NC(=O)[C@H]1CCC2(CCCC2)C1)c1ccc(F)cc1", "score": -1.2775236368179321, "best_so_far": 0.09763296693563461}
+{"call": 36650, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(-c3ccc(C)cc3)nc2)CC1", "score": -1.0417710542678833, "best_so_far": 0.09763296693563461}
+{"call": 36651, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](CC[NH+]2CCOCC2)CC1", "score": -1.2689813375473022, "best_so_far": 0.09763296693563461}
+{"call": 36652, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.0859421491622925, "best_so_far": 0.09763296693563461}
+{"call": 36653, "smiles": "Cc1csc(N=C(O)C[NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1", "score": -0.8334693312644958, "best_so_far": 0.09763296693563461}
+{"call": 36654, "smiles": "[NH2+]c1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9198720455169678, "best_so_far": 0.09763296693563461}
+{"call": 36655, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(C3CCCCC3)cc2)c1", "score": -1.1158367395401, "best_so_far": 0.09763296693563461}
+{"call": 36656, "smiles": "Cc1c(N)cccc1NC(=O)C1CC[NH+](C2CCCCC2)CC1", "score": -0.9880022406578064, "best_so_far": 0.09763296693563461}
+{"call": 36657, "smiles": "O=C(N[C@@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(Cl)cc1O", "score": -0.9324632287025452, "best_so_far": 0.09763296693563461}
+{"call": 36658, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8119529485702515, "best_so_far": 0.09763296693563461}
+{"call": 36659, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0750219821929932, "best_so_far": 0.09763296693563461}
+{"call": 36660, "smiles": "O=C(N[C@H]1CC12CCC2)[C@H]1CCN(c2ccc(F)cc2)C1", "score": -1.2284791469573975, "best_so_far": 0.09763296693563461}
+{"call": 36661, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0351755619049072, "best_so_far": 0.09763296693563461}
+{"call": 36662, "smiles": "Cc1cc(Br)ccc1NC(=O)[C@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.8690197467803955, "best_so_far": 0.09763296693563461}
+{"call": 36663, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.8085682392120361, "best_so_far": 0.09763296693563461}
+{"call": 36664, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.9479285478591919, "best_so_far": 0.09763296693563461}
+{"call": 36665, "smiles": "O=C(Nc1ccc(Cl)cc1F)[C@@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.9055425524711609, "best_so_far": 0.09763296693563461}
+{"call": 36666, "smiles": "Cc1ccc(O)cc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.344667911529541, "best_so_far": 0.09763296693563461}
+{"call": 36667, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1F", "score": -1.0497783422470093, "best_so_far": 0.09763296693563461}
+{"call": 36668, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1F", "score": -0.9525452256202698, "best_so_far": 0.09763296693563461}
+{"call": 36669, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.038943886756897, "best_so_far": 0.09763296693563461}
+{"call": 36670, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5206896066665649, "best_so_far": 0.09763296693563461}
+{"call": 36671, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.624873161315918, "best_so_far": 0.09763296693563461}
+{"call": 36672, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5390911102294922, "best_so_far": 0.09763296693563461}
+{"call": 36673, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4613351821899414, "best_so_far": 0.09763296693563461}
+{"call": 36674, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.42807215452194214, "best_so_far": 0.09763296693563461}
+{"call": 36675, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5554279685020447, "best_so_far": 0.09763296693563461}
+{"call": 36676, "smiles": "O=C(c1cc(F)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49208366870880127, "best_so_far": 0.09763296693563461}
+{"call": 36677, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.6240394115447998, "best_so_far": 0.09763296693563461}
+{"call": 36678, "smiles": "O=C(c1cccc2ccc(O)cc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6634814143180847, "best_so_far": 0.09763296693563461}
+{"call": 36679, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3963644504547119, "best_so_far": 0.09763296693563461}
+{"call": 36680, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4165227711200714, "best_so_far": 0.09763296693563461}
+{"call": 36681, "smiles": "O=C(c1cccc2cc(O)ccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6001790165901184, "best_so_far": 0.09763296693563461}
+{"call": 36682, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4613417088985443, "best_so_far": 0.09763296693563461}
+{"call": 36683, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6126428842544556, "best_so_far": 0.09763296693563461}
+{"call": 36684, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5854305028915405, "best_so_far": 0.09763296693563461}
+{"call": 36685, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4545871317386627, "best_so_far": 0.09763296693563461}
+{"call": 36686, "smiles": "Nc1ccc(NC(=O)[C@@H]2CCC[NH+](C3CCCCC3)C2)c(Cl)c1", "score": -0.8343114256858826, "best_so_far": 0.09763296693563461}
+{"call": 36687, "smiles": "O=C(N[C@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(Cl)cc1Cl", "score": -0.713351309299469, "best_so_far": 0.09763296693563461}
+{"call": 36688, "smiles": "O=C(N[C@@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(F)cc1F", "score": -0.8862789273262024, "best_so_far": 0.09763296693563461}
+{"call": 36689, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.752168595790863, "best_so_far": 0.09763296693563461}
+{"call": 36690, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccc(Cl)cc1)c1ccccc1O", "score": -1.0598104000091553, "best_so_far": 0.09763296693563461}
+{"call": 36691, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.9772145748138428, "best_so_far": 0.09763296693563461}
+{"call": 36692, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975756764411926, "best_so_far": 0.09763296693563461}
+{"call": 36693, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9280878305435181, "best_so_far": 0.09763296693563461}
+{"call": 36694, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](CCC2CCOCC2)CC1", "score": -1.2585586309432983, "best_so_far": 0.09763296693563461}
+{"call": 36695, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CCN3CCOCC3)CC2)cc1", "score": -1.4365098476409912, "best_so_far": 0.09763296693563461}
+{"call": 36696, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](CCC2CCOCC2)CC1", "score": -1.3273777961730957, "best_so_far": 0.09763296693563461}
+{"call": 36697, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](CCC2CCCCC2)CC1", "score": -1.2342147827148438, "best_so_far": 0.09763296693563461}
+{"call": 36698, "smiles": "C[C@H](CNC(=O)c1ccc2c(c1)CCCC2)c1ccc(F)cc1", "score": -0.8931645154953003, "best_so_far": 0.09763296693563461}
+{"call": 36699, "smiles": "C[C@H](CNC(=O)[C@H]1CCCC(F)(F)C1)c1ccc(F)cc1", "score": -0.9823750257492065, "best_so_far": 0.09763296693563461}
+{"call": 36700, "smiles": "C[C@H](CNC(=O)[C@@H]1CC12CCCCC2)c1ccc(Br)cc1", "score": -1.1220970153808594, "best_so_far": 0.09763296693563461}
+{"call": 36701, "smiles": "C[C@@H](CNC(=O)[C@@H]1CC[NH+]2CCCC[C@@H]2C1)c1ccc(F)cc1", "score": -1.0024971961975098, "best_so_far": 0.09763296693563461}
+{"call": 36702, "smiles": "O=C(Cc1ccccc1Cl)NC1(c2ccccc2)CCOCC1", "score": -1.4642877578735352, "best_so_far": 0.09763296693563461}
+{"call": 36703, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Br)o2)CC1", "score": -1.129781723022461, "best_so_far": 0.09763296693563461}
+{"call": 36704, "smiles": "Nc1cccc(CNc2ccc(-c3ccc(F)cc3)cc2)c1", "score": -1.2508431673049927, "best_so_far": 0.09763296693563461}
+{"call": 36705, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)cc1O", "score": -1.3538894653320312, "best_so_far": 0.09763296693563461}
+{"call": 36706, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)C1", "score": -1.0804996490478516, "best_so_far": 0.09763296693563461}
+{"call": 36707, "smiles": "Cc1ccc(CC(=O)NCc2ccc(O)c(C)c2)c(C)c1", "score": -1.189292073249817, "best_so_far": 0.09763296693563461}
+{"call": 36708, "smiles": "CC1(F)CC(NC(=O)c2ccc(-c3ccccc3)cc2)C1", "score": -1.5082378387451172, "best_so_far": 0.09763296693563461}
+{"call": 36709, "smiles": "O=C(NC1CCCCC1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O", "score": -1.0189132690429688, "best_so_far": 0.09763296693563461}
+{"call": 36710, "smiles": "CC1(C)CC[C@H](C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.0278260707855225, "best_so_far": 0.09763296693563461}
+{"call": 36711, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8871275186538696, "best_so_far": 0.09763296693563461}
+{"call": 36712, "smiles": "COc1ccc(CNC(=O)c2ccc(S)s2)cc1", "score": -1.5451161861419678, "best_so_far": 0.09763296693563461}
+{"call": 36713, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.1129127740859985, "best_so_far": 0.09763296693563461}
+{"call": 36714, "smiles": "CC(C)(O)C(=O)N[C@H]1CCC[NH+](C[C@@H]2CC=CCC2)C1", "score": -1.59457528591156, "best_so_far": 0.09763296693563461}
+{"call": 36715, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2F)CC1)N1CCCCC1", "score": -0.9266726970672607, "best_so_far": 0.09763296693563461}
+{"call": 36716, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cccc(F)c1F", "score": -1.0336278676986694, "best_so_far": 0.09763296693563461}
+{"call": 36717, "smiles": "Fc1ccc(C[NH2+][C@H]2CCO[C@@H]2c2ccc(Br)cc2)c(F)c1", "score": -0.8328688740730286, "best_so_far": 0.09763296693563461}
+{"call": 36718, "smiles": "Nc1ccccc1NC(=O)c1cccnc1-c1ccc(Cl)cc1", "score": -0.8560135960578918, "best_so_far": 0.09763296693563461}
+{"call": 36719, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "score": -0.9863530397415161, "best_so_far": 0.09763296693563461}
+{"call": 36720, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(F)c3)CC2)cc1", "score": -0.7956079244613647, "best_so_far": 0.09763296693563461}
+{"call": 36721, "smiles": "CN1CC[NH+](CC(=O)Nc2ccc(N3CCCCC3)cc2)CC1", "score": -1.38909912109375, "best_so_far": 0.09763296693563461}
+{"call": 36722, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1238659620285034, "best_so_far": 0.09763296693563461}
+{"call": 36723, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@H](O)CC1CCOCC1", "score": -1.4881579875946045, "best_so_far": 0.09763296693563461}
+{"call": 36724, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.1000714302062988, "best_so_far": 0.09763296693563461}
+{"call": 36725, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0661474466323853, "best_so_far": 0.09763296693563461}
+{"call": 36726, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2F)C1)c1ccccc1", "score": -1.07760751247406, "best_so_far": 0.09763296693563461}
+{"call": 36727, "smiles": "Oc1cc(-c2ccccc2)ccc1OCc1ccc(Cl)cc1", "score": -1.265865683555603, "best_so_far": 0.09763296693563461}
+{"call": 36728, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.7627690434455872, "best_so_far": 0.09763296693563461}
+{"call": 36729, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -0.9998476505279541, "best_so_far": 0.09763296693563461}
+{"call": 36730, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](C[C@@H]2CCCCO2)CC1", "score": -1.0019558668136597, "best_so_far": 0.09763296693563461}
+{"call": 36731, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)n1", "score": -0.9241875410079956, "best_so_far": 0.09763296693563461}
+{"call": 36732, "smiles": "COc1ccc(C(=O)N2CC[NH+](C3CCCCC3)[C@@H](C)C2)cc1", "score": -1.0780420303344727, "best_so_far": 0.09763296693563461}
+{"call": 36733, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2984352111816406, "best_so_far": 0.09763296693563461}
+{"call": 36734, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.487221896648407, "best_so_far": 0.09763296693563461}
+{"call": 36735, "smiles": "Cc1cccc([C@@H]2CCCCN2C(=O)Nc2ccccc2F)c1", "score": -1.0228416919708252, "best_so_far": 0.09763296693563461}
+{"call": 36736, "smiles": "Nc1cccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)c1", "score": -0.7845290899276733, "best_so_far": 0.09763296693563461}
+{"call": 36737, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(C)c(O)c(C)c3)CC2)c1", "score": -0.7187501788139343, "best_so_far": 0.09763296693563461}
+{"call": 36738, "smiles": "O=C1Cc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1", "score": -0.8223915100097656, "best_so_far": 0.09763296693563461}
+{"call": 36739, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8776819705963135, "best_so_far": 0.09763296693563461}
+{"call": 36740, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6516621112823486, "best_so_far": 0.09763296693563461}
+{"call": 36741, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339287996292114, "best_so_far": 0.09763296693563461}
+{"call": 36742, "smiles": "Cc1ccsc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2F)C1", "score": -0.6588605642318726, "best_so_far": 0.09763296693563461}
+{"call": 36743, "smiles": "C[C@@H]1CSCCN1C(=O)N[C@H]1CCN(c2ccc(F)cc2F)C1", "score": -0.6117921471595764, "best_so_far": 0.09763296693563461}
+{"call": 36744, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccn2)CC1", "score": -1.0150920152664185, "best_so_far": 0.09763296693563461}
+{"call": 36745, "smiles": "O=C(c1ccc(-c2ccc(F)cc2F)cc1)N1CCOC2(CCCC2)C1", "score": -0.8600888848304749, "best_so_far": 0.09763296693563461}
+{"call": 36746, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9893485903739929, "best_so_far": 0.09763296693563461}
+{"call": 36747, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0488654375076294, "best_so_far": 0.09763296693563461}
+{"call": 36748, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -0.9192524552345276, "best_so_far": 0.09763296693563461}
+{"call": 36749, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9595016241073608, "best_so_far": 0.09763296693563461}
+{"call": 36750, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9496584534645081, "best_so_far": 0.09763296693563461}
+{"call": 36751, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -0.9930229187011719, "best_so_far": 0.09763296693563461}
+{"call": 36752, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.033434271812439, "best_so_far": 0.09763296693563461}
+{"call": 36753, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1212713718414307, "best_so_far": 0.09763296693563461}
+{"call": 36754, "smiles": "NC(=O)c1cccc(NC(=O)CCCCc2ccccc2)c1", "score": -1.5457558631896973, "best_so_far": 0.09763296693563461}
+{"call": 36755, "smiles": "Cc1cccc(N2CC[C@H](NC(=O)c3cc(C)[nH]n3)C2)c1", "score": -1.093591332435608, "best_so_far": 0.09763296693563461}
+{"call": 36756, "smiles": "O=C(Nc1ccc(F)cc1)c1cccc(N2CCOC2=O)c1", "score": -1.2545974254608154, "best_so_far": 0.09763296693563461}
+{"call": 36757, "smiles": "O=C(NCC(F)(F)F)N1CCCC[C@@H]1c1cccc(F)c1", "score": -0.9161252379417419, "best_so_far": 0.09763296693563461}
+{"call": 36758, "smiles": "Cc1ccncc1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.923120379447937, "best_so_far": 0.09763296693563461}
+{"call": 36759, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)cc1", "score": -1.1100441217422485, "best_so_far": 0.09763296693563461}
+{"call": 36760, "smiles": "Cc1ccc(C(=O)N2CCC[C@H](Cc3ccccc3)C2)c(Cl)c1", "score": -1.016039490699768, "best_so_far": 0.09763296693563461}
+{"call": 36761, "smiles": "O=C(c1ccc(Cl)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.0666284561157227, "best_so_far": 0.09763296693563461}
+{"call": 36762, "smiles": "CC1(Nc2ccccc2)CCN(Cc2ccc(Br)cc2)CC1", "score": -1.4775689840316772, "best_so_far": 0.09763296693563461}
+{"call": 36763, "smiles": "Cc1ccc(-c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3[NH3+])cc2)cc1", "score": -1.2182925939559937, "best_so_far": 0.09763296693563461}
+{"call": 36764, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3108350038528442, "best_so_far": 0.09763296693563461}
+{"call": 36765, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1326143741607666, "best_so_far": 0.09763296693563461}
+{"call": 36766, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.39658254384994507, "best_so_far": 0.09763296693563461}
+{"call": 36767, "smiles": "COc1ccccc1C(=O)N1CCC(c2cccc(F)c2)CC1", "score": -1.0176254510879517, "best_so_far": 0.09763296693563461}
+{"call": 36768, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.6187664270401001, "best_so_far": 0.09763296693563461}
+{"call": 36769, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c(C)cc1F", "score": -0.5074321031570435, "best_so_far": 0.09763296693563461}
+{"call": 36770, "smiles": "Cc1ccc(NC(=O)N2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.187421202659607, "best_so_far": 0.09763296693563461}
+{"call": 36771, "smiles": "O=C(NC1CCN(c2ccc(F)cc2Cl)CC1)c1ccccc1", "score": -0.9057828783988953, "best_so_far": 0.09763296693563461}
+{"call": 36772, "smiles": "C[C@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(Br)cc1", "score": -0.8751344680786133, "best_so_far": 0.09763296693563461}
+{"call": 36773, "smiles": "C[NH+]1CCCC[C@H]1C(=O)Nc1ccnn1-c1ccc(Cl)cc1Cl", "score": -0.5435540676116943, "best_so_far": 0.09763296693563461}
+{"call": 36774, "smiles": "CC(O)=Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -0.8954024314880371, "best_so_far": 0.09763296693563461}
+{"call": 36775, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8267834782600403, "best_so_far": 0.09763296693563461}
+{"call": 36776, "smiles": "CC(c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.0727252960205078, "best_so_far": 0.09763296693563461}
+{"call": 36777, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.9010356068611145, "best_so_far": 0.09763296693563461}
+{"call": 36778, "smiles": "Cc1cc(Cl)ccc1C(=O)NCC(=O)c1ccc(F)cc1F", "score": -0.6773964762687683, "best_so_far": 0.09763296693563461}
+{"call": 36779, "smiles": "C[C@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(F)nc1", "score": -0.9375803470611572, "best_so_far": 0.09763296693563461}
+{"call": 36780, "smiles": "C[C@@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(Br)cc1", "score": -0.8680413365364075, "best_so_far": 0.09763296693563461}
+{"call": 36781, "smiles": "O=C(NCC(O)c1ccc(F)cc1F)c1ccc(Cl)cc1", "score": -0.9440042972564697, "best_so_far": 0.09763296693563461}
+{"call": 36782, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2cccc(F)c2)CC1", "score": -0.5371362566947937, "best_so_far": 0.09763296693563461}
+{"call": 36783, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)c1", "score": -0.6055803894996643, "best_so_far": 0.09763296693563461}
+{"call": 36784, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2n1", "score": -0.46540096402168274, "best_so_far": 0.09763296693563461}
+{"call": 36785, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.8179544806480408, "best_so_far": 0.09763296693563461}
+{"call": 36786, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1", "score": -0.9333871006965637, "best_so_far": 0.09763296693563461}
+{"call": 36787, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(O)c(F)c2)CC1", "score": -0.7808698415756226, "best_so_far": 0.09763296693563461}
+{"call": 36788, "smiles": "O=C(c1ccc(O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "score": -0.8500704765319824, "best_so_far": 0.09763296693563461}
+{"call": 36789, "smiles": "C[C@@H]1[C@@H](C)CCCN1C(=O)C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5749876499176025, "best_so_far": 0.09763296693563461}
+{"call": 36790, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4262162148952484, "best_so_far": 0.09763296693563461}
+{"call": 36791, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2n1", "score": -0.5272594690322876, "best_so_far": 0.09763296693563461}
+{"call": 36792, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4cccc(F)c4)CC3)cccc2c1", "score": -0.6197822690010071, "best_so_far": 0.09763296693563461}
+{"call": 36793, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.39288851618766785, "best_so_far": 0.09763296693563461}
+{"call": 36794, "smiles": "OC(CN1CCN(c2ccc(F)cc2)CC1)=NCCc1ccc(Br)cc1", "score": -0.8813375234603882, "best_so_far": 0.09763296693563461}
+{"call": 36795, "smiles": "CC(C)C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -0.8588496446609497, "best_so_far": 0.09763296693563461}
+{"call": 36796, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8669582009315491, "best_so_far": 0.09763296693563461}
+{"call": 36797, "smiles": "CCC[C@@H](C(=O)N1CCN(c2ccc([NH3+])cc2)CC1)c1ccc(F)cc1", "score": -0.8997803330421448, "best_so_far": 0.09763296693563461}
+{"call": 36798, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.5088368654251099, "best_so_far": 0.09763296693563461}
+{"call": 36799, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.39283883571624756, "best_so_far": 0.09763296693563461}
+{"call": 36800, "smiles": "CC(O)=Nc1ccc(C(=O)N2CCN(c3cccc(O)c3)CC2)cc1", "score": -0.9856998920440674, "best_so_far": 0.09763296693563461}
+{"call": 36801, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2n1", "score": -0.46210798621177673, "best_so_far": 0.09763296693563461}
+{"call": 36802, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(F)c2)CC1", "score": -0.9152517914772034, "best_so_far": 0.09763296693563461}
+{"call": 36803, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4545958638191223, "best_so_far": 0.09763296693563461}
+{"call": 36804, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3333444595336914, "best_so_far": 0.09763296693563461}
+{"call": 36805, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2n1", "score": -0.5279620289802551, "best_so_far": 0.09763296693563461}
+{"call": 36806, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4573921859264374, "best_so_far": 0.09763296693563461}
+{"call": 36807, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.813718855381012, "best_so_far": 0.09763296693563461}
+{"call": 36808, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc1F", "score": -0.39267945289611816, "best_so_far": 0.09763296693563461}
+{"call": 36809, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.7615899443626404, "best_so_far": 0.09763296693563461}
+{"call": 36810, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)c1", "score": -0.6799641847610474, "best_so_far": 0.09763296693563461}
+{"call": 36811, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2n1", "score": -0.40458208322525024, "best_so_far": 0.09763296693563461}
+{"call": 36812, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.6883864402770996, "best_so_far": 0.09763296693563461}
+{"call": 36813, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.45739683508872986, "best_so_far": 0.09763296693563461}
+{"call": 36814, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c(C)cc1F", "score": -0.5170104503631592, "best_so_far": 0.09763296693563461}
+{"call": 36815, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c(C)cc1[NH3+]", "score": -0.5972364544868469, "best_so_far": 0.09763296693563461}
+{"call": 36816, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.3734019100666046, "best_so_far": 0.09763296693563461}
+{"call": 36817, "smiles": "Cc1ncc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2n1", "score": -0.39181825518608093, "best_so_far": 0.09763296693563461}
+{"call": 36818, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)c1", "score": -0.4595835506916046, "best_so_far": 0.09763296693563461}
+{"call": 36819, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)nc2c1", "score": -0.5285982489585876, "best_so_far": 0.09763296693563461}
+{"call": 36820, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4nc(O)ccc4c3)CC2)c1", "score": -0.7559961676597595, "best_so_far": 0.09763296693563461}
+{"call": 36821, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21", "score": -0.4534625709056854, "best_so_far": 0.09763296693563461}
+{"call": 36822, "smiles": "Cc1cccc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc12", "score": -0.6039243340492249, "best_so_far": 0.09763296693563461}
+{"call": 36823, "smiles": "O=C(c1ccc2ccc(I)cc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4576537311077118, "best_so_far": 0.09763296693563461}
+{"call": 36824, "smiles": "O=C(c1nc(O)c2ccccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4492590129375458, "best_so_far": 0.09763296693563461}
+{"call": 36825, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4573982059955597, "best_so_far": 0.09763296693563461}
+{"call": 36826, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)C1CCOCC1", "score": -0.8298613429069519, "best_so_far": 0.09763296693563461}
+{"call": 36827, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)N1CCOCC1", "score": -0.9161092042922974, "best_so_far": 0.09763296693563461}
+{"call": 36828, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)[C@H]1CCCCO1", "score": -0.83064204454422, "best_so_far": 0.09763296693563461}
+{"call": 36829, "smiles": "C[C@@H]1CCCCN1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2Cl)C1", "score": -0.5681647062301636, "best_so_far": 0.09763296693563461}
+{"call": 36830, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1321039199829102, "best_so_far": 0.09763296693563461}
+{"call": 36831, "smiles": "O=C1Cc2cc(C(=O)NC[C@H]3CCCCO3)ccc2N1", "score": -1.4537138938903809, "best_so_far": 0.09763296693563461}
+{"call": 36832, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1cc(Cl)ccc1O", "score": -0.9770157933235168, "best_so_far": 0.09763296693563461}
+{"call": 36833, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4547704458236694, "best_so_far": 0.09763296693563461}
+{"call": 36834, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1854301691055298, "best_so_far": 0.09763296693563461}
+{"call": 36835, "smiles": "CC(C)Oc1ccc(NC(=O)c2cc[nH]c2)cc1", "score": -1.6513057947158813, "best_so_far": 0.09763296693563461}
+{"call": 36836, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)no1", "score": -1.0049759149551392, "best_so_far": 0.09763296693563461}
+{"call": 36837, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.506693959236145, "best_so_far": 0.09763296693563461}
+{"call": 36838, "smiles": "CC1(O)CCN(C(=O)[C@H]2CC[NH+](Cc3ccccc3)C2)C1", "score": -1.5489286184310913, "best_so_far": 0.09763296693563461}
+{"call": 36839, "smiles": "O=C(N[C@@H]1CCCN(CC(F)(F)F)C1)c1ccc(F)cc1", "score": -1.0282143354415894, "best_so_far": 0.09763296693563461}
+{"call": 36840, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8759225606918335, "best_so_far": 0.09763296693563461}
+{"call": 36841, "smiles": "C[C@@H]1CN(C(=O)Nc2cccc(C(=O)[O-])c2)CC[NH+]1C", "score": -1.196115493774414, "best_so_far": 0.09763296693563461}
+{"call": 36842, "smiles": "O=C(COc1cccc(Br)c1)N[C@H]1CCS(=O)(=O)C1", "score": -1.519495964050293, "best_so_far": 0.09763296693563461}
+{"call": 36843, "smiles": "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cc1", "score": -1.279159426689148, "best_so_far": 0.09763296693563461}
+{"call": 36844, "smiles": "Cc1cc(Cl)c(Br)cc1NC(=O)C[NH2+]CC(C)(C)C", "score": -0.9345992207527161, "best_so_far": 0.09763296693563461}
+{"call": 36845, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(C)c1", "score": -1.2103480100631714, "best_so_far": 0.09763296693563461}
+{"call": 36846, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8546962141990662, "best_so_far": 0.09763296693563461}
+{"call": 36847, "smiles": "CC(O)CNc1ccc(C(=O)N2CCCc3ccccc32)cc1", "score": -1.2182146310806274, "best_so_far": 0.09763296693563461}
+{"call": 36848, "smiles": "C[C@H]1C[C@H](NC(=O)c2ccccc2F)C[C@@H](c2ccccc2)O1", "score": -1.1909575462341309, "best_so_far": 0.09763296693563461}
+{"call": 36849, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NC(C)(C)CO)cc2)CC1", "score": -1.4172834157943726, "best_so_far": 0.09763296693563461}
+{"call": 36850, "smiles": "CC1CN(Cc2cccc(F)c2)CCN1Cc1ccccc1", "score": -1.353824257850647, "best_so_far": 0.09763296693563461}
+{"call": 36851, "smiles": "O=C(Nc1ccc(F)cc1)C(O)=Nc1ccccc1-c1ccccc1", "score": -1.0920898914337158, "best_so_far": 0.09763296693563461}
+{"call": 36852, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.1429260969161987, "best_so_far": 0.09763296693563461}
+{"call": 36853, "smiles": "CC(=O)N1CCN(C(=O)Nc2cc(C)cc(C)c2)CC1", "score": -1.172163724899292, "best_so_far": 0.09763296693563461}
+{"call": 36854, "smiles": "CC(=O)c1ccc(CC(=O)Nc2ccc(C)cc2)cc1", "score": -1.5467731952667236, "best_so_far": 0.09763296693563461}
+{"call": 36855, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCC(Cc2ccccc2)CC1", "score": -0.9179364442825317, "best_so_far": 0.09763296693563461}
+{"call": 36856, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(O)cc2)cc1", "score": -1.0841397047042847, "best_so_far": 0.09763296693563461}
+{"call": 36857, "smiles": "C[C@H]1CCCCN(C(=O)Nc2ccc(C(F)(F)F)cc2)C1", "score": -1.0227124691009521, "best_so_far": 0.09763296693563461}
+{"call": 36858, "smiles": "C[NH+]1CCN(c2ccccc2NC(=O)c2ccccc2[NH3+])CC1", "score": -1.220611810684204, "best_so_far": 0.09763296693563461}
+{"call": 36859, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(c2ccccc2Cl)C1", "score": -1.0004993677139282, "best_so_far": 0.09763296693563461}
+{"call": 36860, "smiles": "C[C@H](CC(=O)N1CCCN(C(=O)c2ccc(O)cc2)CC1)C(=O)[O-]", "score": -1.1826133728027344, "best_so_far": 0.09763296693563461}
+{"call": 36861, "smiles": "Cc1ccc(CNC(=O)c2ccc(Br)c(=O)n2C)cc1", "score": -0.9386835694313049, "best_so_far": 0.09763296693563461}
+{"call": 36862, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0487955808639526, "best_so_far": 0.09763296693563461}
+{"call": 36863, "smiles": "Cc1cc(CNC(=O)N2CCc3sccc3C2)ccc1F", "score": -0.8837094306945801, "best_so_far": 0.09763296693563461}
+{"call": 36864, "smiles": "C[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)CCC2", "score": -1.3588945865631104, "best_so_far": 0.09763296693563461}
+{"call": 36865, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[NH2+]C[C@H]3C)cc2)cc1", "score": -1.057977557182312, "best_so_far": 0.09763296693563461}
+{"call": 36866, "smiles": "Cc1ccc(NC(=O)N2CCCC(C(O)=Nc3ccccc3)C2)cc1", "score": -1.3051749467849731, "best_so_far": 0.09763296693563461}
+{"call": 36867, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(F)cc2)C1", "score": -1.3089343309402466, "best_so_far": 0.09763296693563461}
+{"call": 36868, "smiles": "O=C(C1CCCc2ccccc21)N1CCN(Cc2ccc([O-])cc2)CC1", "score": -0.8261936902999878, "best_so_far": 0.09763296693563461}
+{"call": 36869, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)C[S+]([O-])C(F)(F)F)CC2)cc1", "score": -0.9800562262535095, "best_so_far": 0.09763296693563461}
+{"call": 36870, "smiles": "C[C@@H]1CCCN(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.2309212684631348, "best_so_far": 0.09763296693563461}
+{"call": 36871, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.7204551696777344, "best_so_far": 0.09763296693563461}
+{"call": 36872, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccn(-c2ccccc2)n1", "score": -0.9153796434402466, "best_so_far": 0.09763296693563461}
+{"call": 36873, "smiles": "O=C(c1ccccc1)N1CC[S+]([O-])[C@H](Cc2ccccc2)C1", "score": -1.4000511169433594, "best_so_far": 0.09763296693563461}
+{"call": 36874, "smiles": "CC(C)C[NH+]1CCC(NC(=O)Cc2ccc(O)cc2)CC1", "score": -1.5236002206802368, "best_so_far": 0.09763296693563461}
+{"call": 36875, "smiles": "O=C(Cc1ccc(O)cc1)NCc1ccc2[nH]ncc2c1", "score": -1.3781005144119263, "best_so_far": 0.09763296693563461}
+{"call": 36876, "smiles": "CCc1nccn1CC(=O)Nc1ccc2nc(C)oc2c1", "score": -1.0700675249099731, "best_so_far": 0.09763296693563461}
+{"call": 36877, "smiles": "O=C(Cc1ccc(F)cc1)NCc1csc2ccccc12", "score": -1.2049756050109863, "best_so_far": 0.09763296693563461}
+{"call": 36878, "smiles": "Cc1nc(-c2ccc(Br)cc2)oc1C(=O)NCC(C)(C)O", "score": -1.039101243019104, "best_so_far": 0.09763296693563461}
+{"call": 36879, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(N)cc2)CC1", "score": -1.0854911804199219, "best_so_far": 0.09763296693563461}
+{"call": 36880, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8390904664993286, "best_so_far": 0.09763296693563461}
+{"call": 36881, "smiles": "Cc1ccccc1N1CCC[C@@H](C(=O)N[C@H]2CCC[NH+](C)C2)C1", "score": -1.0416301488876343, "best_so_far": 0.09763296693563461}
+{"call": 36882, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(N3CCSCC3)cc2)c1", "score": -0.9135233759880066, "best_so_far": 0.09763296693563461}
+{"call": 36883, "smiles": "O=C(N[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl)c1ccc(O)nc1", "score": -0.7024357914924622, "best_so_far": 0.09763296693563461}
+{"call": 36884, "smiles": "C[C@@H](Cc1ccc(F)cc1Cl)NC(=O)c1ccc(Cl)cc1", "score": -0.8976315855979919, "best_so_far": 0.09763296693563461}
+{"call": 36885, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1O", "score": -1.084669828414917, "best_so_far": 0.09763296693563461}
+{"call": 36886, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1142932176589966, "best_so_far": 0.09763296693563461}
+{"call": 36887, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8811142444610596, "best_so_far": 0.09763296693563461}
+{"call": 36888, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCC(CO)CC3)cc2)cc1", "score": -1.2698510885238647, "best_so_far": 0.09763296693563461}
+{"call": 36889, "smiles": "O=C1NC[C@@H]2CCCCN12", "score": -1.8544343709945679, "best_so_far": 0.09763296693563461}
+{"call": 36890, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)o2)cc1", "score": -1.5663071870803833, "best_so_far": 0.09763296693563461}
+{"call": 36891, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)c2ccc(Br)cc2)cc1O", "score": -1.0803260803222656, "best_so_far": 0.09763296693563461}
+{"call": 36892, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -1.0406010150909424, "best_so_far": 0.09763296693563461}
+{"call": 36893, "smiles": "O=C(Nc1ccc([O-])cc1)N1CCN(c2ccccc2F)CC1", "score": -1.0663713216781616, "best_so_far": 0.09763296693563461}
+{"call": 36894, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1cnccn1", "score": -0.8798355460166931, "best_so_far": 0.09763296693563461}
+{"call": 36895, "smiles": "O=C(NC1CCN(c2ccc(F)cc2Cl)CC1)c1ccncc1", "score": -0.8225711584091187, "best_so_far": 0.09763296693563461}
+{"call": 36896, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9729560613632202, "best_so_far": 0.09763296693563461}
+{"call": 36897, "smiles": "O=C(N[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1", "score": -0.7647422552108765, "best_so_far": 0.09763296693563461}
+{"call": 36898, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3cccc(Br)c3)CC2)cc1", "score": -1.1016497611999512, "best_so_far": 0.09763296693563461}
+{"call": 36899, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.2420001029968262, "best_so_far": 0.09763296693563461}
+{"call": 36900, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.1470844745635986, "best_so_far": 0.09763296693563461}
+{"call": 36901, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1374820470809937, "best_so_far": 0.09763296693563461}
+{"call": 36902, "smiles": "Cc1cc(O)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.289412260055542, "best_so_far": 0.09763296693563461}
+{"call": 36903, "smiles": "Cc1cnccc1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.0852466821670532, "best_so_far": 0.09763296693563461}
+{"call": 36904, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.030697226524353, "best_so_far": 0.09763296693563461}
+{"call": 36905, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.1552153825759888, "best_so_far": 0.09763296693563461}
+{"call": 36906, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9640411138534546, "best_so_far": 0.09763296693563461}
+{"call": 36907, "smiles": "O=C(Nc1ccc(O)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9556949138641357, "best_so_far": 0.09763296693563461}
+{"call": 36908, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -1.040519118309021, "best_so_far": 0.09763296693563461}
+{"call": 36909, "smiles": "Cc1c(Cl)cccc1C(=O)N[C@@H]1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.8151044249534607, "best_so_far": 0.09763296693563461}
+{"call": 36910, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8377723097801208, "best_so_far": 0.09763296693563461}
+{"call": 36911, "smiles": "CS(=O)(=O)[C@@H]1CCCN(C(=O)Nc2ccc(Cl)c(F)c2)CC1", "score": -0.9272644519805908, "best_so_far": 0.09763296693563461}
+{"call": 36912, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8092385530471802, "best_so_far": 0.09763296693563461}
+{"call": 36913, "smiles": "Cc1ccc(NC(=O)N2CCC(C(N)=O)CC2)cc1C", "score": -1.0988740921020508, "best_so_far": 0.09763296693563461}
+{"call": 36914, "smiles": "O=C(Nc1ccccc1)C1CCN(c2ccc(F)cc2F)CC1", "score": -0.9828233122825623, "best_so_far": 0.09763296693563461}
+{"call": 36915, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9858145117759705, "best_so_far": 0.09763296693563461}
+{"call": 36916, "smiles": "C[C@@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(Cl)cc1", "score": -0.9990596771240234, "best_so_far": 0.09763296693563461}
+{"call": 36917, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3)CC2)c(C)c1", "score": -1.0965403318405151, "best_so_far": 0.09763296693563461}
+{"call": 36918, "smiles": "Cc1ccc(Cl)c(NC(=O)c2ccc(S(C)(=O)=O)c(C)c2)c1", "score": -0.8582504987716675, "best_so_far": 0.09763296693563461}
+{"call": 36919, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -1.0820789337158203, "best_so_far": 0.09763296693563461}
+{"call": 36920, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(N3CCOCC3)nc2)c1", "score": -1.0045592784881592, "best_so_far": 0.09763296693563461}
+{"call": 36921, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl", "score": -0.7081016898155212, "best_so_far": 0.09763296693563461}
+{"call": 36922, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "score": -1.1897019147872925, "best_so_far": 0.09763296693563461}
+{"call": 36923, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.164199948310852, "best_so_far": 0.09763296693563461}
+{"call": 36924, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)CC1)c1cccc(O)c1", "score": -1.3946824073791504, "best_so_far": 0.09763296693563461}
+{"call": 36925, "smiles": "Cc1cc(-c2ccccc2)ccc1NC(=O)c1ccc(O)cc1", "score": -1.179097056388855, "best_so_far": 0.09763296693563461}
+{"call": 36926, "smiles": "Cc1cccc(NC(=O)[C@H]2C[C@H]2c2ccc(F)cc2F)c1", "score": -0.8825649619102478, "best_so_far": 0.09763296693563461}
+{"call": 36927, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@H]1C[C@@H]1c1ccc(F)cc1F", "score": -0.763568103313446, "best_so_far": 0.09763296693563461}
+{"call": 36928, "smiles": "O=C(Nc1ccc(O)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl", "score": -0.8068754076957703, "best_so_far": 0.09763296693563461}
+{"call": 36929, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl", "score": -0.7753608822822571, "best_so_far": 0.09763296693563461}
+{"call": 36930, "smiles": "Cc1cc(Cl)ccc1N1CCC[C@H](NC(=O)c2ccccc2)C1", "score": -0.9647182822227478, "best_so_far": 0.09763296693563461}
+{"call": 36931, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccn1", "score": -0.9503870010375977, "best_so_far": 0.09763296693563461}
+{"call": 36932, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccn3)CC2)c(C)c1", "score": -0.9780349135398865, "best_so_far": 0.09763296693563461}
+{"call": 36933, "smiles": "O=C(N[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1", "score": -0.7676657438278198, "best_so_far": 0.09763296693563461}
+{"call": 36934, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.833695113658905, "best_so_far": 0.09763296693563461}
+{"call": 36935, "smiles": "Cc1cc(CNC(=O)N2CCc3sccc3C2)ccc1F", "score": -0.871146023273468, "best_so_far": 0.09763296693563461}
+{"call": 36936, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.9107835292816162, "best_so_far": 0.09763296693563461}
+{"call": 36937, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8857224583625793, "best_so_far": 0.09763296693563461}
+{"call": 36938, "smiles": "O=C(N[C@H]1CCC[C@H]([NH+]2CCCCC2)C1)c1cccc(F)c1Cl", "score": -0.8418951034545898, "best_so_far": 0.09763296693563461}
+{"call": 36939, "smiles": "Cc1c(O)cccc1C(=O)N[C@H]1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -1.0074644088745117, "best_so_far": 0.09763296693563461}
+{"call": 36940, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cccc(F)c1Cl", "score": -0.7058390974998474, "best_so_far": 0.09763296693563461}
+{"call": 36941, "smiles": "Cc1cccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c1O", "score": -1.043757677078247, "best_so_far": 0.09763296693563461}
+{"call": 36942, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccn1", "score": -0.8725057244300842, "best_so_far": 0.09763296693563461}
+{"call": 36943, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9765555262565613, "best_so_far": 0.09763296693563461}
+{"call": 36944, "smiles": "Cc1cc(Cl)ccc1N1CCC(NC(=O)c2ccccn2)CC1", "score": -0.8764355778694153, "best_so_far": 0.09763296693563461}
+{"call": 36945, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)c1ccccn1", "score": -0.7912130355834961, "best_so_far": 0.09763296693563461}
+{"call": 36946, "smiles": "C[C@H]1CN(C(=O)NCCc2ccc(Cl)c(Br)c2)CCCO1", "score": -1.0117864608764648, "best_so_far": 0.09763296693563461}
+{"call": 36947, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCC[C@@H]2CCC[C@@H]21", "score": -0.7324302196502686, "best_so_far": 0.09763296693563461}
+{"call": 36948, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.803787350654602, "best_so_far": 0.09763296693563461}
+{"call": 36949, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CCO[C@@H]2CCC[C@@H]21", "score": -0.8940659761428833, "best_so_far": 0.09763296693563461}
+{"call": 36950, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)c1", "score": -0.7835564613342285, "best_so_far": 0.09763296693563461}
+{"call": 36951, "smiles": "Cc1cc(C(=O)Nc2cc(Cl)ccc2F)ccc1S(N)(=O)=O", "score": -0.7493363618850708, "best_so_far": 0.09763296693563461}
+{"call": 36952, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(S(N)(=O)=O)c(C)c2)c1", "score": -0.978797197341919, "best_so_far": 0.09763296693563461}
+{"call": 36953, "smiles": "NS(=O)(=O)c1ccc(C(=O)Nc2cc(Br)ccc2F)cc1F", "score": -0.667251706123352, "best_so_far": 0.09763296693563461}
+{"call": 36954, "smiles": "O=C(NC1CCN(c2ccc(F)cc2Cl)CC1)c1ccncc1", "score": -0.8201628923416138, "best_so_far": 0.09763296693563461}
+{"call": 36955, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)c1ccccn1", "score": -0.7802486419677734, "best_so_far": 0.09763296693563461}
+{"call": 36956, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2O)CC1)c1ccccc1", "score": -1.0258504152297974, "best_so_far": 0.09763296693563461}
+{"call": 36957, "smiles": "Cc1cc(F)ccc1N1CCC(NC(=O)c2ccncc2)CC1", "score": -0.9563874006271362, "best_so_far": 0.09763296693563461}
+{"call": 36958, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.044264316558838, "best_so_far": 0.09763296693563461}
+{"call": 36959, "smiles": "Cc1ccccc1[C@H]1CCCCN1C(=O)Cc1ccc(Br)cc1", "score": -0.893428385257721, "best_so_far": 0.09763296693563461}
+{"call": 36960, "smiles": "O=C(NCc1ccccc1)N1CC[C@@H](O)C2(CCCC2)C1", "score": -1.5515614748001099, "best_so_far": 0.09763296693563461}
+{"call": 36961, "smiles": "CC(C)(C)c1ccc(C(=O)N[C@H]2CC23CC[NH2+]CC3)cc1", "score": -1.2900230884552002, "best_so_far": 0.09763296693563461}
+{"call": 36962, "smiles": "C[C@H]1CN(Cc2ccc(Br)cc2)CC[NH+]1Cc1ccccc1", "score": -1.271292805671692, "best_so_far": 0.09763296693563461}
+{"call": 36963, "smiles": "O=C(N[C@@H]1CCC12CCOCC2)N1CCC[C@H]1c1ccccc1", "score": -1.4130414724349976, "best_so_far": 0.09763296693563461}
+{"call": 36964, "smiles": "O=C([O-])N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9104985594749451, "best_so_far": 0.09763296693563461}
+{"call": 36965, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)CC(F)(F)F)CC2)cc1", "score": -0.7382883429527283, "best_so_far": 0.09763296693563461}
+{"call": 36966, "smiles": "C[C@@H](CC(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.2526565790176392, "best_so_far": 0.09763296693563461}
+{"call": 36967, "smiles": "C[NH+]1CCC[C@@H](C[NH2+][C@@H]2CCO[C@H](c3ccc(Br)cc3)C2)C1", "score": -1.239794135093689, "best_so_far": 0.09763296693563461}
+{"call": 36968, "smiles": "CS(=O)(=O)c1cccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "score": -1.125304937362671, "best_so_far": 0.09763296693563461}
+{"call": 36969, "smiles": "C[NH+]1CCN(C(=O)c2cccc(O)c2)C[C@@]1(C)c1ccc(Cl)cc1", "score": -0.8286414742469788, "best_so_far": 0.09763296693563461}
+{"call": 36970, "smiles": "C[C@H](C(=O)Nc1cccnc1-c1ccccc1)[NH+]1CCOCC1", "score": -1.269448161125183, "best_so_far": 0.09763296693563461}
+{"call": 36971, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCO[C@H]1c1ccc(F)cc1", "score": -1.0968166589736938, "best_so_far": 0.09763296693563461}
+{"call": 36972, "smiles": "CC(C)(C)Cc1ccc(C(=O)NC2(C)CCCCC2)cc1", "score": -1.5801854133605957, "best_so_far": 0.09763296693563461}
+{"call": 36973, "smiles": "O=C(NC[C@H]1COc2ccccc2O1)c1cc2cnccc2s1", "score": -1.0139433145523071, "best_so_far": 0.09763296693563461}
+{"call": 36974, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCOCC2)cc1", "score": -1.029224157333374, "best_so_far": 0.09763296693563461}
+{"call": 36975, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4309219121932983, "best_so_far": 0.09763296693563461}
+{"call": 36976, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1319971084594727, "best_so_far": 0.09763296693563461}
+{"call": 36977, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9833869338035583, "best_so_far": 0.09763296693563461}
+{"call": 36978, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc4ccc(C)cc4o3)CC2)c(C)c1", "score": -0.5967593789100647, "best_so_far": 0.09763296693563461}
+{"call": 36979, "smiles": "Cc1cc(I)c(C2CCCCC2)cc1NC(=O)C1CCCCC1", "score": -0.8242588639259338, "best_so_far": 0.09763296693563461}
+{"call": 36980, "smiles": "O=C(N[C@@H]1CCN(C2CCCCC2)C1=O)c1ccc(F)cc1", "score": -1.041670799255371, "best_so_far": 0.09763296693563461}
+{"call": 36981, "smiles": "COc1ccccc1N1CCN(C(=O)c2ccc(Cl)nc2)CC1", "score": -0.8963643908500671, "best_so_far": 0.09763296693563461}
+{"call": 36982, "smiles": "O=C(CN1CCOCC1)Nc1cc(-c2ccccc2)ccc1Cl", "score": -1.267104983329773, "best_so_far": 0.09763296693563461}
+{"call": 36983, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(F)ccc1F", "score": -1.1476953029632568, "best_so_far": 0.09763296693563461}
+{"call": 36984, "smiles": "Cc1cc(N)ccc1NC(=O)N1CCC(C(F)(F)F)CC1", "score": -0.8066245317459106, "best_so_far": 0.09763296693563461}
+{"call": 36985, "smiles": "CN(C)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.113404631614685, "best_so_far": 0.09763296693563461}
+{"call": 36986, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCC[C@H](c2ccccc2)C1", "score": -1.0887548923492432, "best_so_far": 0.09763296693563461}
+{"call": 36987, "smiles": "Cn1cc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.016065001487732, "best_so_far": 0.09763296693563461}
+{"call": 36988, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39407578110694885, "best_so_far": 0.09763296693563461}
+{"call": 36989, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.1172480583190918, "best_so_far": 0.09763296693563461}
+{"call": 36990, "smiles": "CC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1", "score": -1.4747103452682495, "best_so_far": 0.09763296693563461}
+{"call": 36991, "smiles": "O=C(COc1ccc(N2CCOCC2)cc1)N1CCC(O)CC1", "score": -1.528875708580017, "best_so_far": 0.09763296693563461}
+{"call": 36992, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0847103595733643, "best_so_far": 0.09763296693563461}
+{"call": 36993, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.295101284980774, "best_so_far": 0.09763296693563461}
+{"call": 36994, "smiles": "O=C(c1cc2cnccc2o1)N1CC[NH+](CC2CCCC2)CC1", "score": -1.138152003288269, "best_so_far": 0.09763296693563461}
+{"call": 36995, "smiles": "O=CN1CCN(c2ccccc2)CC1", "score": -1.804957389831543, "best_so_far": 0.09763296693563461}
+{"call": 36996, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5133587718009949, "best_so_far": 0.09763296693563461}
+{"call": 36997, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3noc(C)n3)CC2)o1", "score": -1.1762958765029907, "best_so_far": 0.09763296693563461}
+{"call": 36998, "smiles": "C[C@H](Oc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1", "score": -1.478287935256958, "best_so_far": 0.09763296693563461}
+{"call": 36999, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc3ncc(C)cc3c2)CC1", "score": -0.5729957818984985, "best_so_far": 0.09763296693563461}
+{"call": 37000, "smiles": "C1CNCCN1", "score": -2.1600778102874756, "best_so_far": 0.09763296693563461}
+{"call": 37001, "smiles": "C[C@@H](C(=O)N1CCN(c2nc3ccccc3s2)CC1)c1ccc(Cl)cc1", "score": -0.3905922770500183, "best_so_far": 0.09763296693563461}
+{"call": 37002, "smiles": "Cc1cccc([C@@H]2CCCN2C(=O)Nc2cc(C)on2)c1", "score": -1.2091785669326782, "best_so_far": 0.09763296693563461}
+{"call": 37003, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -1.1056578159332275, "best_so_far": 0.09763296693563461}
+{"call": 37004, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.497190237045288, "best_so_far": 0.09763296693563461}
+{"call": 37005, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.91146320104599, "best_so_far": 0.09763296693563461}
+{"call": 37006, "smiles": "O=C(NCc1ccc([N+](=O)[O-])c(I)c1)C1CCCCC1", "score": -1.2640312910079956, "best_so_far": 0.09763296693563461}
+{"call": 37007, "smiles": "O=C(N[C@H]1CC12CCCC2)c1ccn(C2CCCCC2)n1", "score": -1.261624813079834, "best_so_far": 0.09763296693563461}
+{"call": 37008, "smiles": "C[C@H]1Cc2cc(C(=O)NCCC3CCCCC3)ccc2O1", "score": -1.322892189025879, "best_so_far": 0.09763296693563461}
+{"call": 37009, "smiles": "Cc1cc(Cl)ccc1NC(=O)C1CCC([NH+]2CCCCC2)CC1", "score": -0.8790525197982788, "best_so_far": 0.09763296693563461}
+{"call": 37010, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0939241647720337, "best_so_far": 0.09763296693563461}
+{"call": 37011, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4658353328704834, "best_so_far": 0.09763296693563461}
+{"call": 37012, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0844064950942993, "best_so_far": 0.09763296693563461}
+{"call": 37013, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.077882170677185, "best_so_far": 0.09763296693563461}
+{"call": 37014, "smiles": "Fc1ccc(C[NH2+][C@@H]2CCC[C@@H]([NH+]3CCCCC3)C2)cc1Br", "score": -0.9300438165664673, "best_so_far": 0.09763296693563461}
+{"call": 37015, "smiles": "Fc1ccc(OCc2ccc(N3CCCCC3)cc2)cc1F", "score": -1.2706691026687622, "best_so_far": 0.09763296693563461}
+{"call": 37016, "smiles": "O=C(CCCCC[NH+]1CCCCC1)NCc1ccc(F)cc1F", "score": -1.2225911617279053, "best_so_far": 0.09763296693563461}
+{"call": 37017, "smiles": "c1ccc(N2CC[NH+](Cc3cc(C4CCCCC4)no3)CC2)cc1", "score": -1.2827335596084595, "best_so_far": 0.09763296693563461}
+{"call": 37018, "smiles": "COc1ccc(C[NH+]2CCc3nc(-c4ccccc4)oc3C2)cn1", "score": -0.9987947940826416, "best_so_far": 0.09763296693563461}
+{"call": 37019, "smiles": "COc1ccccc1CNC(=O)CCc1ccccc1", "score": -1.6248465776443481, "best_so_far": 0.09763296693563461}
+{"call": 37020, "smiles": "COC(=O)c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.6140261888504028, "best_so_far": 0.09763296693563461}
+{"call": 37021, "smiles": "COc1ccccc1CNC(=O)c1ccc(Br)s1", "score": -1.3586386442184448, "best_so_far": 0.09763296693563461}
+{"call": 37022, "smiles": "C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1", "score": -1.436018466949463, "best_so_far": 0.09763296693563461}
+{"call": 37023, "smiles": "CC(C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1", "score": -1.005924105644226, "best_so_far": 0.09763296693563461}
+{"call": 37024, "smiles": "C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1", "score": -1.4369324445724487, "best_so_far": 0.09763296693563461}
+{"call": 37025, "smiles": "C[C@H](CC(=O)[O-])C(=O)N1CCN(C(=O)[C@H](C)c2ccccc2)CC1", "score": -1.046186923980713, "best_so_far": 0.09763296693563461}
+{"call": 37026, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2783656120300293, "best_so_far": 0.09763296693563461}
+{"call": 37027, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.8963167667388916, "best_so_far": 0.09763296693563461}
+{"call": 37028, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0859371423721313, "best_so_far": 0.09763296693563461}
+{"call": 37029, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -0.9983312487602234, "best_so_far": 0.09763296693563461}
+{"call": 37030, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.595796525478363, "best_so_far": 0.09763296693563461}
+{"call": 37031, "smiles": "CN1CCCc2cc(N3CCN(C(=O)c4ccc(F)cc4)CC3)ccc21", "score": -0.5229855179786682, "best_so_far": 0.09763296693563461}
+{"call": 37032, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6568579077720642, "best_so_far": 0.09763296693563461}
+{"call": 37033, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Br)s2)CC1", "score": -0.9572650790214539, "best_so_far": 0.09763296693563461}
+{"call": 37034, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)Cc2ccc(Cl)c(F)c2)CC1", "score": -0.660233199596405, "best_so_far": 0.09763296693563461}
+{"call": 37035, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCCCN3)CC1", "score": -0.6721199750900269, "best_so_far": 0.09763296693563461}
+{"call": 37036, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2cc(O)nc3ccccc23)CC1", "score": -0.6543920040130615, "best_so_far": 0.09763296693563461}
+{"call": 37037, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc(Br)c3ccccc23)CC1", "score": -0.49130159616470337, "best_so_far": 0.09763296693563461}
+{"call": 37038, "smiles": "Cc1ccc(C(=O)NC2CCC([NH+]3CCCCC3)CC2)c(C)n1", "score": -0.8641045093536377, "best_so_far": 0.09763296693563461}
+{"call": 37039, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CCC([NH+]2CCCCC2)CC1", "score": -0.8811743855476379, "best_so_far": 0.09763296693563461}
+{"call": 37040, "smiles": "C[C@]1([NH+]2CCCCC2)CCCN(C(=O)NC2CCCCC2)CC1", "score": -1.4266306161880493, "best_so_far": 0.09763296693563461}
+{"call": 37041, "smiles": "Cc1cc(Cl)ccc1NC(=O)C1CCC([NH+]2CCCCC2)CC1", "score": -0.9345002174377441, "best_so_far": 0.09763296693563461}
+{"call": 37042, "smiles": "O=C(c1ccccc1Br)N1CCC(Nc2ccc(F)cc2)CC1", "score": -0.8863527774810791, "best_so_far": 0.09763296693563461}
+{"call": 37043, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(O)cc2)CC1", "score": -1.0795536041259766, "best_so_far": 0.09763296693563461}
+{"call": 37044, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1O", "score": -0.9731407165527344, "best_so_far": 0.09763296693563461}
+{"call": 37045, "smiles": "Cc1ccccc1C(=O)N1CCC(Nc2cccc(F)c2)CC1", "score": -1.1680126190185547, "best_so_far": 0.09763296693563461}
+{"call": 37046, "smiles": "CN1C[C@H]([NH2+]Cc2ccc(N3CCCCC3)cc2)CC1=O", "score": -1.3992805480957031, "best_so_far": 0.09763296693563461}
+{"call": 37047, "smiles": "Fc1ccc(C[NH2+]C2CC[NH+](C3CCCCC3)CC2)cc1Br", "score": -0.8474295139312744, "best_so_far": 0.09763296693563461}
+{"call": 37048, "smiles": "Fc1ccc(NCC2CCN(C3CCCCC3)CC2)cc1Br", "score": -0.8777060508728027, "best_so_far": 0.09763296693563461}
+{"call": 37049, "smiles": "Cc1ccc(C[NH2+]C2CC[NH+](C3CCCCC3)CC2)cc1Br", "score": -1.0182405710220337, "best_so_far": 0.09763296693563461}
+{"call": 37050, "smiles": "COc1ccc2onc(C[NH+]3CCN(c4ccccc4)CC3)c2c1", "score": -1.056402325630188, "best_so_far": 0.09763296693563461}
+{"call": 37051, "smiles": "COc1ccc(C[NH+]2CCc3nc(-c4ccccc4)sc3C2)cc1", "score": -0.8808997869491577, "best_so_far": 0.09763296693563461}
+{"call": 37052, "smiles": "COc1onc(-c2ccccc2)c1C[NH+]1CCOC(C)(C)C1", "score": -1.4320896863937378, "best_so_far": 0.09763296693563461}
+{"call": 37053, "smiles": "COc1ccc(C[NH+]2CCc3[nH]c(-c4ccccc4)nc3C2)cc1", "score": -1.049491286277771, "best_so_far": 0.09763296693563461}
+{"call": 37054, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5759640336036682, "best_so_far": 0.09763296693563461}
+{"call": 37055, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3657163381576538, "best_so_far": 0.09763296693563461}
+{"call": 37056, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43694841861724854, "best_so_far": 0.09763296693563461}
+{"call": 37057, "smiles": "Cc1ccc(N2CCN(C(=O)c3c(F)cc(F)cc3F)CC2)cc1", "score": -0.4318130910396576, "best_so_far": 0.09763296693563461}
+{"call": 37058, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCCCC3)CC1", "score": -0.8143805265426636, "best_so_far": 0.09763296693563461}
+{"call": 37059, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1", "score": -0.8752744793891907, "best_so_far": 0.09763296693563461}
+{"call": 37060, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCCN3C)CC1", "score": -0.6326633095741272, "best_so_far": 0.09763296693563461}
+{"call": 37061, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c3cccnc23)CC1", "score": -0.4962097108364105, "best_so_far": 0.09763296693563461}
+{"call": 37062, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.6928862929344177, "best_so_far": 0.09763296693563461}
+{"call": 37063, "smiles": "CN1CCCc2cc(N3CCN(C(=O)c4ccc(O)cc4)CC3)ccc21", "score": -0.6482831835746765, "best_so_far": 0.09763296693563461}
+{"call": 37064, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3c(c2)CCCCC3)CC1", "score": -0.6383596658706665, "best_so_far": 0.09763296693563461}
+{"call": 37065, "smiles": "CN1CCCc2cc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)ccc21", "score": -0.43675050139427185, "best_so_far": 0.09763296693563461}
+{"call": 37066, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.513266921043396, "best_so_far": 0.09763296693563461}
+{"call": 37067, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5160098075866699, "best_so_far": 0.09763296693563461}
+{"call": 37068, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5143823027610779, "best_so_far": 0.09763296693563461}
+{"call": 37069, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5160114765167236, "best_so_far": 0.09763296693563461}
+{"call": 37070, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2cc(O)c3ccccc3n2)CC1", "score": -0.5783472061157227, "best_so_far": 0.09763296693563461}
+{"call": 37071, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc(C)c3ccccc23)CC1", "score": -0.6917912364006042, "best_so_far": 0.09763296693563461}
+{"call": 37072, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1", "score": -0.8839800953865051, "best_so_far": 0.09763296693563461}
+{"call": 37073, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1", "score": -0.8679603934288025, "best_so_far": 0.09763296693563461}
+{"call": 37074, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5111421942710876, "best_so_far": 0.09763296693563461}
+{"call": 37075, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6507763266563416, "best_so_far": 0.09763296693563461}
+{"call": 37076, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.5901159644126892, "best_so_far": 0.09763296693563461}
+{"call": 37077, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5169702768325806, "best_so_far": 0.09763296693563461}
+{"call": 37078, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)C[NH+]2CCc3ccccc3C2)CC1", "score": -0.9331349730491638, "best_so_far": 0.09763296693563461}
+{"call": 37079, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1", "score": -0.8308143019676208, "best_so_far": 0.09763296693563461}
+{"call": 37080, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1", "score": -0.7378103733062744, "best_so_far": 0.09763296693563461}
+{"call": 37081, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1", "score": -0.8131964206695557, "best_so_far": 0.09763296693563461}
+{"call": 37082, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc(C)c3ccccc23)CC1", "score": -0.7017713189125061, "best_so_far": 0.09763296693563461}
+{"call": 37083, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc3ccc(C)cc3n2)CC1", "score": -0.6268620491027832, "best_so_far": 0.09763296693563461}
+{"call": 37084, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc3cc(Cl)ccc3n2)CC1", "score": -0.3247796595096588, "best_so_far": 0.09763296693563461}
+{"call": 37085, "smiles": "CC[C@H](C)C(=O)N1CCN(C(=O)c2cc(F)c(F)c(F)c2)CC1", "score": -0.29468390345573425, "best_so_far": 0.09763296693563461}
+{"call": 37086, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8236128687858582, "best_so_far": 0.09763296693563461}
+{"call": 37087, "smiles": "CC(C)CC(=O)N1CCC(OCc2ccc(F)cc2)CC1", "score": -1.4342795610427856, "best_so_far": 0.09763296693563461}
+{"call": 37088, "smiles": "CC(C)[NH+]1CCC[C@@H](NC(=O)c2ccc3c(c2)CCN3)C1", "score": -1.0123203992843628, "best_so_far": 0.09763296693563461}
+{"call": 37089, "smiles": "CC(=O)Nc1ccc(C[NH+]2CCc3nc(C)oc3C2)cc1", "score": -1.1574037075042725, "best_so_far": 0.09763296693563461}
+{"call": 37090, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.2362921237945557, "best_so_far": 0.09763296693563461}
+{"call": 37091, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0372411012649536, "best_so_far": 0.09763296693563461}
+{"call": 37092, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0705859661102295, "best_so_far": 0.09763296693563461}
+{"call": 37093, "smiles": "CCC(C)(C)C(=O)NCC1CCN(C(=O)C(C)[NH3+])CC1", "score": -1.1969208717346191, "best_so_far": 0.09763296693563461}
+{"call": 37094, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.153884768486023, "best_so_far": 0.09763296693563461}
+{"call": 37095, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9231293201446533, "best_so_far": 0.09763296693563461}
+{"call": 37096, "smiles": "C[C@@H]1CN(C(=O)NCCCc2ccc(Br)cc2)CC[C@H]1[NH3+]", "score": -1.059605598449707, "best_so_far": 0.09763296693563461}
+{"call": 37097, "smiles": "Cc1cc(N)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.049657940864563, "best_so_far": 0.09763296693563461}
+{"call": 37098, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.7367604970932007, "best_so_far": 0.09763296693563461}
+{"call": 37099, "smiles": "C[C@@H]1CC[C@H](C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)C1", "score": -1.1542446613311768, "best_so_far": 0.09763296693563461}
+{"call": 37100, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1", "score": -0.8499155044555664, "best_so_far": 0.09763296693563461}
+{"call": 37101, "smiles": "Cc1cc(C(=O)NC2(c3ccc(F)cc3)CCCC2)no1", "score": -1.3005452156066895, "best_so_far": 0.09763296693563461}
+{"call": 37102, "smiles": "O=C(NC1CC(O)C1)C1CCN(c2ccc(F)cc2)CC1", "score": -1.2143553495407104, "best_so_far": 0.09763296693563461}
+{"call": 37103, "smiles": "O=C(NCc1cccc(Cl)c1)[C@@H]1Cc2cc(Br)ccc2O1", "score": -0.9525328874588013, "best_so_far": 0.09763296693563461}
+{"call": 37104, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9767023324966431, "best_so_far": 0.09763296693563461}
+{"call": 37105, "smiles": "O=C(O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1", "score": -1.2863147258758545, "best_so_far": 0.09763296693563461}
+{"call": 37106, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.1029350757598877, "best_so_far": 0.09763296693563461}
+{"call": 37107, "smiles": "c1ccc(N2CCN(Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.132997989654541, "best_so_far": 0.09763296693563461}
+{"call": 37108, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -1.0613006353378296, "best_so_far": 0.09763296693563461}
+{"call": 37109, "smiles": "Cc1ccc(CC2CCN(C(=O)c3cccc(C)c3)CC2)cc1", "score": -1.189432144165039, "best_so_far": 0.09763296693563461}
+{"call": 37110, "smiles": "Cc1ccc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.1830564737319946, "best_so_far": 0.09763296693563461}
+{"call": 37111, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0925710201263428, "best_so_far": 0.09763296693563461}
+{"call": 37112, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1ccc([O-])cc1", "score": -1.1615866422653198, "best_so_far": 0.09763296693563461}
+{"call": 37113, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.0389490127563477, "best_so_far": 0.09763296693563461}
+{"call": 37114, "smiles": "Cc1nc(-c2ccc(NC(=O)[C@H]3C[C@@H]3C3CC3)cc2)no1", "score": -0.9851511716842651, "best_so_far": 0.09763296693563461}
+{"call": 37115, "smiles": "Nc1cc(Cl)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9908081293106079, "best_so_far": 0.09763296693563461}
+{"call": 37116, "smiles": "Nc1cccc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1", "score": -1.035378098487854, "best_so_far": 0.09763296693563461}
+{"call": 37117, "smiles": "Cc1cccc(N2CCN(C(=O)N3CCC(CS)CC3)CC2)c1", "score": -1.0016919374465942, "best_so_far": 0.09763296693563461}
+{"call": 37118, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)s1", "score": -1.1027889251708984, "best_so_far": 0.09763296693563461}
+{"call": 37119, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9050436615943909, "best_so_far": 0.09763296693563461}
+{"call": 37120, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.065456748008728, "best_so_far": 0.09763296693563461}
+{"call": 37121, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.1310359239578247, "best_so_far": 0.09763296693563461}
+{"call": 37122, "smiles": "O=C(N[C@@H]1CCCC[C@@H](F)C1)N1CCC(C(F)(F)F)CC1", "score": -0.8623914122581482, "best_so_far": 0.09763296693563461}
+{"call": 37123, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(C)nc3)[nH]c2c1", "score": -0.8743531703948975, "best_so_far": 0.09763296693563461}
+{"call": 37124, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.9235625863075256, "best_so_far": 0.09763296693563461}
+{"call": 37125, "smiles": "O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(F)cc1", "score": -0.8665567636489868, "best_so_far": 0.09763296693563461}
+{"call": 37126, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.1219029426574707, "best_so_far": 0.09763296693563461}
+{"call": 37127, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.3349817991256714, "best_so_far": 0.09763296693563461}
+{"call": 37128, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.934943675994873, "best_so_far": 0.09763296693563461}
+{"call": 37129, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(I)c1", "score": -0.9835183024406433, "best_so_far": 0.09763296693563461}
+{"call": 37130, "smiles": "O=C(NC[C@H](O)Cc1cccc(Br)c1)c1cccc(F)c1", "score": -1.419974446296692, "best_so_far": 0.09763296693563461}
+{"call": 37131, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.5390520691871643, "best_so_far": 0.09763296693563461}
+{"call": 37132, "smiles": "Cn1cc(NC(=O)C2(c3cccc(Br)c3)CCCC2)cn1", "score": -1.1621853113174438, "best_so_far": 0.09763296693563461}
+{"call": 37133, "smiles": "O=C(Nc1ccc(-c2cccc(Cl)c2)cc1)c1ccncc1Cl", "score": -0.8495381474494934, "best_so_far": 0.09763296693563461}
+{"call": 37134, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CC[NH2+]C[C@@H]1c1ccccc1", "score": -0.9369733333587646, "best_so_far": 0.09763296693563461}
+{"call": 37135, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)on2)n1", "score": -1.042511224746704, "best_so_far": 0.09763296693563461}
+{"call": 37136, "smiles": "Cn1cc(NC(=O)[C@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.205767273902893, "best_so_far": 0.09763296693563461}
+{"call": 37137, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9641266465187073, "best_so_far": 0.09763296693563461}
+{"call": 37138, "smiles": "Cc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1", "score": -1.4723780155181885, "best_so_far": 0.09763296693563461}
+{"call": 37139, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(O)c1", "score": -1.273341417312622, "best_so_far": 0.09763296693563461}
+{"call": 37140, "smiles": "Cc1ccc(N2CCC(NCc3ccc(Br)cc3)CC2)cc1", "score": -1.26512610912323, "best_so_far": 0.09763296693563461}
+{"call": 37141, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)nn1C", "score": -0.8317703008651733, "best_so_far": 0.09763296693563461}
+{"call": 37142, "smiles": "c1ccc(-c2ncc(CN3CCN(c4ccccc4)CC3)s2)cc1", "score": -1.144669771194458, "best_so_far": 0.09763296693563461}
+{"call": 37143, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(F)c1", "score": -1.1598443984985352, "best_so_far": 0.09763296693563461}
+{"call": 37144, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2415679693222046, "best_so_far": 0.09763296693563461}
+{"call": 37145, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2280118465423584, "best_so_far": 0.09763296693563461}
+{"call": 37146, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC(OC2CCOCC2)CC1", "score": -1.136670708656311, "best_so_far": 0.09763296693563461}
+{"call": 37147, "smiles": "CN(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)C1CCCCC1", "score": -0.993031919002533, "best_so_far": 0.09763296693563461}
+{"call": 37148, "smiles": "Cc1ccc(C(=O)N2CCC(CC[NH+]3CCCCC3)CC2)cn1", "score": -1.1948922872543335, "best_so_far": 0.09763296693563461}
+{"call": 37149, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)o1", "score": -1.1888738870620728, "best_so_far": 0.09763296693563461}
+{"call": 37150, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.5539768934249878, "best_so_far": 0.09763296693563461}
+{"call": 37151, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2n1", "score": -0.527682363986969, "best_so_far": 0.09763296693563461}
+{"call": 37152, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.27513009309768677, "best_so_far": 0.09763296693563461}
+{"call": 37153, "smiles": "O=C(c1cc2ccccc2nc1O)N1CCN(c2cccc(F)c2)CC1", "score": -0.531827986240387, "best_so_far": 0.09763296693563461}
+{"call": 37154, "smiles": "Cc1nc(-c2ccc(NC(=O)c3ccc(C)s3)cc2)no1", "score": -1.0614219903945923, "best_so_far": 0.09763296693563461}
+{"call": 37155, "smiles": "Cc1nc(-c2ccc(NC(=O)c3ccc(C)s3)cc2)no1", "score": -1.065186619758606, "best_so_far": 0.09763296693563461}
+{"call": 37156, "smiles": "O=C(NC1CCCOCC1)c1ccc(-c2cccc(O)c2)cc1", "score": -1.5079010725021362, "best_so_far": 0.09763296693563461}
+{"call": 37157, "smiles": "Cc1nc(-c2ccc(NC(=O)c3csc(C)n3)cc2)no1", "score": -0.9248116612434387, "best_so_far": 0.09763296693563461}
+{"call": 37158, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Br", "score": -0.8746938109397888, "best_so_far": 0.09763296693563461}
+{"call": 37159, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2cccc(F)c2)CC1", "score": -0.8922263979911804, "best_so_far": 0.09763296693563461}
+{"call": 37160, "smiles": "Cc1nc2cc(C(=O)NCc3cccc(Br)c3)ccc2o1", "score": -0.992098867893219, "best_so_far": 0.09763296693563461}
+{"call": 37161, "smiles": "O=C(NC[C@H](O)Cc1cccc(O)c1)c1ccc(O)cc1", "score": -1.535106897354126, "best_so_far": 0.09763296693563461}
+{"call": 37162, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(F)cc2O)CC1", "score": -0.9515582323074341, "best_so_far": 0.09763296693563461}
+{"call": 37163, "smiles": "O=C([O-])C1CCN(C(=O)N[C@H]2CCc3ccccc3C2)CC1", "score": -1.0652650594711304, "best_so_far": 0.09763296693563461}
+{"call": 37164, "smiles": "O=C(Nc1cccc(Cl)c1)N1CC[NH+](CC(F)(F)F)CC1", "score": -1.0137238502502441, "best_so_far": 0.09763296693563461}
+{"call": 37165, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC(CC(F)(F)F)CC1", "score": -1.0836365222930908, "best_so_far": 0.09763296693563461}
+{"call": 37166, "smiles": "O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(I)cc1", "score": -0.6714681386947632, "best_so_far": 0.09763296693563461}
+{"call": 37167, "smiles": "Cc1ccc(C(=O)NCc2cc3ccc(Br)cc3o2)cn1", "score": -1.0853644609451294, "best_so_far": 0.09763296693563461}
+{"call": 37168, "smiles": "CC(NC(=O)c1cccc(F)c1)C(O)=Nc1ccc(Cl)c(F)c1", "score": -0.7185877561569214, "best_so_far": 0.09763296693563461}
+{"call": 37169, "smiles": "CCc1ccc(C(=O)NC2CCCN(C3CCCCC3)C2)cc1", "score": -1.233284831047058, "best_so_far": 0.09763296693563461}
+{"call": 37170, "smiles": "Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c(O)c1", "score": -1.1106165647506714, "best_so_far": 0.09763296693563461}
+{"call": 37171, "smiles": "Cc1cccc(C(=O)NCc2nc3ccc(C)cc3[nH]2)c1", "score": -1.012460470199585, "best_so_far": 0.09763296693563461}
+{"call": 37172, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.8123866319656372, "best_so_far": 0.09763296693563461}
+{"call": 37173, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(Br)cc3[nH]2)cn1", "score": -0.7403426766395569, "best_so_far": 0.09763296693563461}
+{"call": 37174, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9841945171356201, "best_so_far": 0.09763296693563461}
+{"call": 37175, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.7845435738563538, "best_so_far": 0.09763296693563461}
+{"call": 37176, "smiles": "Cc1ccc([C@H]2CCC[C@@H]2NC(=O)c2cnn(C)c2)cc1", "score": -1.1164276599884033, "best_so_far": 0.09763296693563461}
+{"call": 37177, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "score": -0.9331493973731995, "best_so_far": 0.09763296693563461}
+{"call": 37178, "smiles": "O=C(NCc1nc2ccc(Br)cc2o1)c1ccc(I)cc1", "score": -0.7961718440055847, "best_so_far": 0.09763296693563461}
+{"call": 37179, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(F)cc3o2)cc1", "score": -1.0790703296661377, "best_so_far": 0.09763296693563461}
+{"call": 37180, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1cccc(O)c1", "score": -1.4246670007705688, "best_so_far": 0.09763296693563461}
+{"call": 37181, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(F)cc3)cc2s1", "score": -0.8580119013786316, "best_so_far": 0.09763296693563461}
+{"call": 37182, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc(C)c1F", "score": -0.5082937479019165, "best_so_far": 0.09763296693563461}
+{"call": 37183, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.46181923151016235, "best_so_far": 0.09763296693563461}
+{"call": 37184, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2nccnc12", "score": -0.3652922511100769, "best_so_far": 0.09763296693563461}
+{"call": 37185, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.38046756386756897, "best_so_far": 0.09763296693563461}
+{"call": 37186, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.36193472146987915, "best_so_far": 0.09763296693563461}
+{"call": 37187, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc(C)c1C", "score": -0.6371535658836365, "best_so_far": 0.09763296693563461}
+{"call": 37188, "smiles": "O=C(c1cc(F)c(F)c(Br)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.352337509393692, "best_so_far": 0.09763296693563461}
+{"call": 37189, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.8607900738716125, "best_so_far": 0.09763296693563461}
+{"call": 37190, "smiles": "O=C([C@H]1CCOc2ccccc2O1)N1CCN(c2cccc(F)c2)CC1", "score": -0.8737933039665222, "best_so_far": 0.09763296693563461}
+{"call": 37191, "smiles": "O=C(C1CCc2ccccc2CC1)N1CCN(c2cccc(F)c2)CC1", "score": -0.6927838325500488, "best_so_far": 0.09763296693563461}
+{"call": 37192, "smiles": "O=C(C1CCc2ccccc2CC1)N1CCN(c2cccc(F)c2)CC1", "score": -0.6988071203231812, "best_so_far": 0.09763296693563461}
+{"call": 37193, "smiles": "O=C([C@@H]1CCOc2ccccc2O1)N1CCN(c2cccc(F)c2)CC1", "score": -0.878004252910614, "best_so_far": 0.09763296693563461}
+{"call": 37194, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.45783933997154236, "best_so_far": 0.09763296693563461}
+{"call": 37195, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.6189113259315491, "best_so_far": 0.09763296693563461}
+{"call": 37196, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21", "score": -0.5105829238891602, "best_so_far": 0.09763296693563461}
+{"call": 37197, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.462196946144104, "best_so_far": 0.09763296693563461}
+{"call": 37198, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(Br)cc3)cc2s1", "score": -0.8648610711097717, "best_so_far": 0.09763296693563461}
+{"call": 37199, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(O)cc3)cc2o1", "score": -1.1967778205871582, "best_so_far": 0.09763296693563461}
+{"call": 37200, "smiles": "Cc1ccc(C(=O)NCc2ccc3nc(C)oc3c2)cn1", "score": -1.0492628812789917, "best_so_far": 0.09763296693563461}
+{"call": 37201, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)cc1", "score": -1.3102343082427979, "best_so_far": 0.09763296693563461}
+{"call": 37202, "smiles": "Cc1cccc(C(=O)NC(C)C(O)=Nc2ccc(Cl)c(Cl)c2)c1", "score": -0.7800073623657227, "best_so_far": 0.09763296693563461}
+{"call": 37203, "smiles": "CC(NC(=O)c1cccc(F)c1)C(O)=Nc1ccc(Cl)c(Cl)c1", "score": -0.7500744462013245, "best_so_far": 0.09763296693563461}
+{"call": 37204, "smiles": "Cc1cccc(C(=O)NC(C)C(O)=Nc2ccc(C)c(Cl)c2)c1", "score": -0.8501099348068237, "best_so_far": 0.09763296693563461}
+{"call": 37205, "smiles": "Cc1cccc(C(=O)NC(C)C(O)=Nc2ccc(C)c(Cl)c2)c1", "score": -0.8414508104324341, "best_so_far": 0.09763296693563461}
+{"call": 37206, "smiles": "O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(Cl)cc1", "score": -0.7658324241638184, "best_so_far": 0.09763296693563461}
+{"call": 37207, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(C)cc3o2)cc1", "score": -1.2714486122131348, "best_so_far": 0.09763296693563461}
+{"call": 37208, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(F)nc3)sc2c1", "score": -0.8309242725372314, "best_so_far": 0.09763296693563461}
+{"call": 37209, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(Cl)cc3)[nH]c2c1", "score": -0.8696526288986206, "best_so_far": 0.09763296693563461}
+{"call": 37210, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0367244482040405, "best_so_far": 0.09763296693563461}
+{"call": 37211, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cn1", "score": -0.9975607991218567, "best_so_far": 0.09763296693563461}
+{"call": 37212, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.966386616230011, "best_so_far": 0.09763296693563461}
+{"call": 37213, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)nc1", "score": -1.0383214950561523, "best_so_far": 0.09763296693563461}
+{"call": 37214, "smiles": "Cn1nccc1NC(=O)C(=O)N1CCC[C@H]1c1ccccc1", "score": -1.1069988012313843, "best_so_far": 0.09763296693563461}
+{"call": 37215, "smiles": "O=C(Nc1ccc(Br)cc1)C(=O)Nc1cccc(Br)c1", "score": -1.212729811668396, "best_so_far": 0.09763296693563461}
+{"call": 37216, "smiles": "O=C(Nc1ccc(O)cc1Cl)c1ccccc1N1CCOCC1", "score": -1.0313998460769653, "best_so_far": 0.09763296693563461}
+{"call": 37217, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1782692670822144, "best_so_far": 0.09763296693563461}
+{"call": 37218, "smiles": "Cc1n[nH]cc1-c1cccc(F)c1", "score": -1.5912222862243652, "best_so_far": 0.09763296693563461}
+{"call": 37219, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.2053570747375488, "best_so_far": 0.09763296693563461}
+{"call": 37220, "smiles": "O=C(Cc1ccccc1)NC[C@@H]1CCC2(CCOCC2)O1", "score": -1.6566972732543945, "best_so_far": 0.09763296693563461}
+{"call": 37221, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2448012828826904, "best_so_far": 0.09763296693563461}
+{"call": 37222, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6256943941116333, "best_so_far": 0.09763296693563461}
+{"call": 37223, "smiles": "O=C(NCCS(=O)(=O)Cc1ccccc1)c1ccccc1", "score": -1.603394627571106, "best_so_far": 0.09763296693563461}
+{"call": 37224, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2Cl)CC1", "score": -1.0648120641708374, "best_so_far": 0.09763296693563461}
+{"call": 37225, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccc(C)s3)CC2)s1", "score": -1.0059934854507446, "best_so_far": 0.09763296693563461}
+{"call": 37226, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOC3=O)cc2)cc1", "score": -1.4772047996520996, "best_so_far": 0.09763296693563461}
+{"call": 37227, "smiles": "C[C@H](NC(=O)Nc1ccccc1O)c1ccccc1Br", "score": -1.2232897281646729, "best_so_far": 0.09763296693563461}
+{"call": 37228, "smiles": "Cc1cccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.2112658023834229, "best_so_far": 0.09763296693563461}
+{"call": 37229, "smiles": "OC1(CNc2cccc(Br)c2)CCN(C2CCCCC2)CC1", "score": -1.4223620891571045, "best_so_far": 0.09763296693563461}
+{"call": 37230, "smiles": "O=C(CSc1ccccc1)N1CCN(c2ccc(Br)cc2)CC1", "score": -1.0965021848678589, "best_so_far": 0.09763296693563461}
+{"call": 37231, "smiles": "O=C(c1ccc(O)cc1O)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.1861177682876587, "best_so_far": 0.09763296693563461}
+{"call": 37232, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Cl)c2)cn1", "score": -1.2581080198287964, "best_so_far": 0.09763296693563461}
+{"call": 37233, "smiles": "CCC(C)(CC)C(=O)N1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1", "score": -0.818952202796936, "best_so_far": 0.09763296693563461}
+{"call": 37234, "smiles": "O=C(c1cc(-c2ccccc2)on1)N1CCC[C@@H](C(O)=NC2CC2)C1", "score": -0.9512791633605957, "best_so_far": 0.09763296693563461}
+{"call": 37235, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3327655792236328, "best_so_far": 0.09763296693563461}
+{"call": 37236, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.7262650728225708, "best_so_far": 0.09763296693563461}
+{"call": 37237, "smiles": "C[C@H]1CN(c2ccc(COc3ccccc3)cn2)C[C@H](C)O1", "score": -1.478555679321289, "best_so_far": 0.09763296693563461}
+{"call": 37238, "smiles": "c1ccc(C[NH+]2CCC(c3noc(-c4ccccc4)n3)CC2)cc1", "score": -1.250490427017212, "best_so_far": 0.09763296693563461}
+{"call": 37239, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.3321622610092163, "best_so_far": 0.09763296693563461}
+{"call": 37240, "smiles": "Nc1cccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "score": -1.4604382514953613, "best_so_far": 0.09763296693563461}
+{"call": 37241, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5216788053512573, "best_so_far": 0.09763296693563461}
+{"call": 37242, "smiles": "Cc1cc(CC(=O)N[C@@H]2CCO[C@H]2c2ccccc2)no1", "score": -1.5299742221832275, "best_so_far": 0.09763296693563461}
+{"call": 37243, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.038120985031128, "best_so_far": 0.09763296693563461}
+{"call": 37244, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.3961634635925293, "best_so_far": 0.09763296693563461}
+{"call": 37245, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Br)cc1", "score": -1.1602591276168823, "best_so_far": 0.09763296693563461}
+{"call": 37246, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.138590693473816, "best_so_far": 0.09763296693563461}
+{"call": 37247, "smiles": "Cc1ccc(CN2CCN(C(=O)c3cccc(F)c3)CC2)cc1", "score": -1.1230977773666382, "best_so_far": 0.09763296693563461}
+{"call": 37248, "smiles": "O=C(C1CCC2(CCCCC2)CC1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8400253653526306, "best_so_far": 0.09763296693563461}
+{"call": 37249, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6606774926185608, "best_so_far": 0.09763296693563461}
+{"call": 37250, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(F)cc2N)cc1", "score": -0.9959312677383423, "best_so_far": 0.09763296693563461}
+{"call": 37251, "smiles": "O=C(Nc1cccnc1N1CCOCC1)c1ccc(Cl)cc1F", "score": -0.8254629373550415, "best_so_far": 0.09763296693563461}
+{"call": 37252, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCCC[C@H]1c1ccccc1", "score": -1.061673879623413, "best_so_far": 0.09763296693563461}
+{"call": 37253, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCCCC1", "score": -0.9717586040496826, "best_so_far": 0.09763296693563461}
+{"call": 37254, "smiles": "N#Cc1ccc(CCC(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.025199055671692, "best_so_far": 0.09763296693563461}
+{"call": 37255, "smiles": "N#Cc1ccc(C2CCN(c3nnc(Cl)n3-c3ccccc3)CC2)cc1", "score": -0.5173452496528625, "best_so_far": 0.09763296693563461}
+{"call": 37256, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc3cc[nH]c3c2)CC1", "score": -0.2024967521429062, "best_so_far": 0.09763296693563461}
+{"call": 37257, "smiles": "O=C(Cc1ccc2[nH]ccc2c1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.5797062516212463, "best_so_far": 0.09763296693563461}
+{"call": 37258, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3cnn(C)c3)C2)s1", "score": -0.9854778051376343, "best_so_far": 0.09763296693563461}
+{"call": 37259, "smiles": "O=C(c1ccc(-c2cccs2)o1)N1CC[C@H]([NH+]2CCCCC2)C1", "score": -1.0663259029388428, "best_so_far": 0.09763296693563461}
+{"call": 37260, "smiles": "Cc1cc(C(=O)N2CCC(Cc3cnn(C)c3)CC2)no1", "score": -1.146697998046875, "best_so_far": 0.09763296693563461}
+{"call": 37261, "smiles": "Cc1cc(C(=O)N2CCC3(CCN(c4ccc(F)cc4)C3)C2)no1", "score": -0.9567609429359436, "best_so_far": 0.09763296693563461}
+{"call": 37262, "smiles": "Cc1ccc([C@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)o1", "score": -0.8859177231788635, "best_so_far": 0.09763296693563461}
+{"call": 37263, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3cnc(C)s3)CC2)s1", "score": -0.858277440071106, "best_so_far": 0.09763296693563461}
+{"call": 37264, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.032403826713562, "best_so_far": 0.09763296693563461}
+{"call": 37265, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)no1", "score": -1.178870677947998, "best_so_far": 0.09763296693563461}
+{"call": 37266, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCN(C2CCCCC2)C1=O", "score": -1.059173583984375, "best_so_far": 0.09763296693563461}
+{"call": 37267, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCOCC2)CC1", "score": -1.0336743593215942, "best_so_far": 0.09763296693563461}
+{"call": 37268, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCOCC2)cc1", "score": -1.0150742530822754, "best_so_far": 0.09763296693563461}
+{"call": 37269, "smiles": "CC[C@@H](OC1CCOCC1)C(=O)Nc1ccc(F)c(Cl)c1", "score": -1.2519911527633667, "best_so_far": 0.09763296693563461}
+{"call": 37270, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(Cl)cc2)cc1", "score": -1.308105230331421, "best_so_far": 0.09763296693563461}
+{"call": 37271, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1133211851119995, "best_so_far": 0.09763296693563461}
+{"call": 37272, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -1.0005779266357422, "best_so_far": 0.09763296693563461}
+{"call": 37273, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)N1CCC[C@H](O)C1", "score": -1.1277707815170288, "best_so_far": 0.09763296693563461}
+{"call": 37274, "smiles": "CC(C)(O)CC(=O)N[C@H]1CCCC[C@@H]1Cc1ccccc1", "score": -1.5730266571044922, "best_so_far": 0.09763296693563461}
+{"call": 37275, "smiles": "Cc1nc(NCc2ccc(F)cc2)cc(-c2ccccc2)n1", "score": -0.9892905354499817, "best_so_far": 0.09763296693563461}
+{"call": 37276, "smiles": "c1ccc(N2CC[NH+](C[C@@H]3CCN(c4ccccc4)C3)CC2)cc1", "score": -1.41797935962677, "best_so_far": 0.09763296693563461}
+{"call": 37277, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)C[C@@H]2C)nc1", "score": -1.1019089221954346, "best_so_far": 0.09763296693563461}
+{"call": 37278, "smiles": "O=C(Cc1ccc2nc[nH]c2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.4879463016986847, "best_so_far": 0.09763296693563461}
+{"call": 37279, "smiles": "CC(C)C[C@@H](C)C(=O)N1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1", "score": -0.7380660772323608, "best_so_far": 0.09763296693563461}
+{"call": 37280, "smiles": "C[C@H](C(=O)N1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)C(C)(C)C", "score": -0.6839889883995056, "best_so_far": 0.09763296693563461}
+{"call": 37281, "smiles": "O=C(Cc1ccc(F)cc1F)N1CCN(c2ccc3nc[nH]c3c2)CC1", "score": -0.4823530912399292, "best_so_far": 0.09763296693563461}
+{"call": 37282, "smiles": "N#Cc1ccc(-c2nnc(S)n2C2CCN(c3ccccc3)CC2)cc1", "score": -0.596286416053772, "best_so_far": 0.09763296693563461}
+{"call": 37283, "smiles": "N#Cc1ccc(C2CCN(C(=O)CCc3ccc(Br)cc3)CC2)cc1", "score": -0.8857760429382324, "best_so_far": 0.09763296693563461}
+{"call": 37284, "smiles": "N#Cc1ccc(C2CCN(C(=O)CCc3ccc(Br)cc3)CC2)cc1", "score": -0.8713674545288086, "best_so_far": 0.09763296693563461}
+{"call": 37285, "smiles": "Cc1ccc(N2CCC(c3nc(-c4ccc(C#N)cc4)no3)CC2)cc1", "score": -0.7503935098648071, "best_so_far": 0.09763296693563461}
+{"call": 37286, "smiles": "O=C(Cc1ccc2nc[nH]c2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.487926185131073, "best_so_far": 0.09763296693563461}
+{"call": 37287, "smiles": "Cc1ccc(F)c(N2CCN(C(=O)Cc3ccc4[nH]ccc4c3)CC2)c1", "score": -0.6380723118782043, "best_so_far": 0.09763296693563461}
+{"call": 37288, "smiles": "O=C(Cc1ccc2ncsc2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.4068489372730255, "best_so_far": 0.09763296693563461}
+{"call": 37289, "smiles": "O=C(Cc1ccc2occc2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6244866847991943, "best_so_far": 0.09763296693563461}
+{"call": 37290, "smiles": "O=C(c1ccc(O)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5237560868263245, "best_so_far": 0.09763296693563461}
+{"call": 37291, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44412991404533386, "best_so_far": 0.09763296693563461}
+{"call": 37292, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.428300380706787, "best_so_far": 0.09763296693563461}
+{"call": 37293, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3255484402179718, "best_so_far": 0.09763296693563461}
+{"call": 37294, "smiles": "C[C@H](C[NH+]1CCOCC1)NC(=O)c1ccc(F)c(F)c1F", "score": -0.8126925826072693, "best_so_far": 0.09763296693563461}
+{"call": 37295, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccccc1N1CCOCC1", "score": -0.9935424327850342, "best_so_far": 0.09763296693563461}
+{"call": 37296, "smiles": "Cc1ccc(NC(=O)c2ccccc2N2CCOCC2)c(Cl)c1", "score": -0.9897779226303101, "best_so_far": 0.09763296693563461}
+{"call": 37297, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(Cl)n1", "score": -0.9044198989868164, "best_so_far": 0.09763296693563461}
+{"call": 37298, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4651910662651062, "best_so_far": 0.09763296693563461}
+{"call": 37299, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8482828140258789, "best_so_far": 0.09763296693563461}
+{"call": 37300, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.125338077545166, "best_so_far": 0.09763296693563461}
+{"call": 37301, "smiles": "O=C(c1ccc(F)c2nccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.288410484790802, "best_so_far": 0.09763296693563461}
+{"call": 37302, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0468173027038574, "best_so_far": 0.09763296693563461}
+{"call": 37303, "smiles": "Cc1cc(C[NH+]2CCN(C(=O)c3ccc(C)s3)CC2)no1", "score": -1.2491320371627808, "best_so_far": 0.09763296693563461}
+{"call": 37304, "smiles": "Cn1cc(NC(=O)N2CCC(c3ccc(Cl)s3)CC2)cn1", "score": -0.878567099571228, "best_so_far": 0.09763296693563461}
+{"call": 37305, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3cnc(C)s3)CC2)s1", "score": -0.8995978236198425, "best_so_far": 0.09763296693563461}
+{"call": 37306, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.1528220176696777, "best_so_far": 0.09763296693563461}
+{"call": 37307, "smiles": "Cc1cc([C@H]2C[C@H](NC(=O)c3ccc(C)s3)CCO2)no1", "score": -1.1982821226119995, "best_so_far": 0.09763296693563461}
+{"call": 37308, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3csc(C)n3)CC2)s1", "score": -0.8930574059486389, "best_so_far": 0.09763296693563461}
+{"call": 37309, "smiles": "Cc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)s1", "score": -1.350466251373291, "best_so_far": 0.09763296693563461}
+{"call": 37310, "smiles": "O=C(c1ccc(O)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.9143214821815491, "best_so_far": 0.09763296693563461}
+{"call": 37311, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40867942571640015, "best_so_far": 0.09763296693563461}
+{"call": 37312, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4632081091403961, "best_so_far": 0.09763296693563461}
+{"call": 37313, "smiles": "O=C(c1ccc2cc(Cl)cnc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5043864250183105, "best_so_far": 0.09763296693563461}
+{"call": 37314, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.7541297078132629, "best_so_far": 0.09763296693563461}
+{"call": 37315, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5861100554466248, "best_so_far": 0.09763296693563461}
+{"call": 37316, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5549892783164978, "best_so_far": 0.09763296693563461}
+{"call": 37317, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.5669330358505249, "best_so_far": 0.09763296693563461}
+{"call": 37318, "smiles": "O=C(Cc1ccc2scnc2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.502285897731781, "best_so_far": 0.09763296693563461}
+{"call": 37319, "smiles": "O=C(Cc1ccc2cc[nH]c2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.5670534372329712, "best_so_far": 0.09763296693563461}
+{"call": 37320, "smiles": "O=C(Cc1ccc2cc[nH]c2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.5886408090591431, "best_so_far": 0.09763296693563461}
+{"call": 37321, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc4[nH]ccc4c3)CC2)c(F)c1", "score": -0.7339522838592529, "best_so_far": 0.09763296693563461}
+{"call": 37322, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3593381941318512, "best_so_far": 0.09763296693563461}
+{"call": 37323, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4645794928073883, "best_so_far": 0.09763296693563461}
+{"call": 37324, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7191704511642456, "best_so_far": 0.09763296693563461}
+{"call": 37325, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.5311803221702576, "best_so_far": 0.09763296693563461}
+{"call": 37326, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5094428658485413, "best_so_far": 0.09763296693563461}
+{"call": 37327, "smiles": "O=C(c1ccc2ncc(O)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6050392985343933, "best_so_far": 0.09763296693563461}
+{"call": 37328, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5267084240913391, "best_so_far": 0.09763296693563461}
+{"call": 37329, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.5011249780654907, "best_so_far": 0.09763296693563461}
+{"call": 37330, "smiles": "Cc1ccc(F)c(CC(=O)N2CCN(c3ccc4cc[nH]c4c3)CC2)c1", "score": -0.6383688449859619, "best_so_far": 0.09763296693563461}
+{"call": 37331, "smiles": "O=C(Cc1ccc(F)cc1Cl)N1CCN(c2ccc3[nH]ccc3c2)CC1", "score": -0.5061795711517334, "best_so_far": 0.09763296693563461}
+{"call": 37332, "smiles": "O=C(Cc1c(F)cccc1F)N1CCN(c2ccc3[nH]ccc3c2)CC1", "score": -0.5056285262107849, "best_so_far": 0.09763296693563461}
+{"call": 37333, "smiles": "O=C(Cc1cc(F)ccc1F)N1CCN(c2ccc3sccc3c2)CC1", "score": -0.5057478547096252, "best_so_far": 0.09763296693563461}
+{"call": 37334, "smiles": "O=C(Cc1ccc2[nH]ccc2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.5814070105552673, "best_so_far": 0.09763296693563461}
+{"call": 37335, "smiles": "O=C(Cc1ccc2occc2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6434772610664368, "best_so_far": 0.09763296693563461}
+{"call": 37336, "smiles": "O=C(Cc1ccc2[nH]ccc2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.5705981850624084, "best_so_far": 0.09763296693563461}
+{"call": 37337, "smiles": "O=C(Cc1ccc2[nH]ccc2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.5693014860153198, "best_so_far": 0.09763296693563461}
+{"call": 37338, "smiles": "O=C(Cc1ccc2nc[nH]c2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.4436178505420685, "best_so_far": 0.09763296693563461}
+{"call": 37339, "smiles": "O=C(Cc1ccc2cc[nH]c2c1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.5660305023193359, "best_so_far": 0.09763296693563461}
+{"call": 37340, "smiles": "O=C(Cc1ccc2[nH]ccc2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.578887939453125, "best_so_far": 0.09763296693563461}
+{"call": 37341, "smiles": "O=C(Cc1ccc2occc2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.6500513553619385, "best_so_far": 0.09763296693563461}
+{"call": 37342, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2cccc(F)c2)C1", "score": -0.926525354385376, "best_so_far": 0.09763296693563461}
+{"call": 37343, "smiles": "O=C(NCc1cccc(O)c1)c1ccc2c(c1)OCCO2", "score": -1.4279340505599976, "best_so_far": 0.09763296693563461}
+{"call": 37344, "smiles": "O=C(C[C@H]1CCC(F)(F)C1)NCc1ccc(F)cc1", "score": -1.3715740442276, "best_so_far": 0.09763296693563461}
+{"call": 37345, "smiles": "C[C@@H]1C[NH+](CC2CCCCC2)CCN1Cc1ccc(F)cc1", "score": -1.2507734298706055, "best_so_far": 0.09763296693563461}
+{"call": 37346, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9377015829086304, "best_so_far": 0.09763296693563461}
+{"call": 37347, "smiles": "O=C(NCCN=C(O)Cc1cccc(O)c1)c1ccccn1", "score": -1.5078049898147583, "best_so_far": 0.09763296693563461}
+{"call": 37348, "smiles": "Cc1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1F", "score": -1.122571587562561, "best_so_far": 0.09763296693563461}
+{"call": 37349, "smiles": "CCOc1ccc(NC(=O)N2CCC(O)C2)cc1", "score": -1.6490716934204102, "best_so_far": 0.09763296693563461}
+{"call": 37350, "smiles": "c1ccc(CN2CCN(c3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.1505417823791504, "best_so_far": 0.09763296693563461}
+{"call": 37351, "smiles": "CC(C)[C@H](C(=O)NC[C@H]1CCC[NH+](C)C1)c1ccccc1", "score": -1.3905953168869019, "best_so_far": 0.09763296693563461}
+{"call": 37352, "smiles": "O=C(Cc1ccccc1)Nc1ccccc1F", "score": -1.6725138425827026, "best_so_far": 0.09763296693563461}
+{"call": 37353, "smiles": "O=C(c1ccc(Br)cc1)N1CCC[NH+](Cc2ccccc2)CC1", "score": -1.2505242824554443, "best_so_far": 0.09763296693563461}
+{"call": 37354, "smiles": "CC[NH+]1CCN(C(=O)N2CCOC[C@H]2c2ccc(Cl)cc2)CC1", "score": -1.1274241209030151, "best_so_far": 0.09763296693563461}
+{"call": 37355, "smiles": "O=C1CCN(C(=O)c2ccccc2)C[C@@H]1Cc1ccccc1", "score": -1.4479188919067383, "best_so_far": 0.09763296693563461}
+{"call": 37356, "smiles": "O=C(Nc1ccc(I)cc1)N1CCN(CC(F)(F)F)CC1", "score": -0.9418547749519348, "best_so_far": 0.09763296693563461}
+{"call": 37357, "smiles": "CC1(c2ccccc2)CCC(NCCc2ccc(Cl)cc2)C1", "score": -1.3706248998641968, "best_so_far": 0.09763296693563461}
+{"call": 37358, "smiles": "CCCOc1ccc(CNc2ccc(F)cc2)cc1", "score": -1.646847128868103, "best_so_far": 0.09763296693563461}
+{"call": 37359, "smiles": "N=c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c[nH]1", "score": -1.4199930429458618, "best_so_far": 0.09763296693563461}
+{"call": 37360, "smiles": "Cc1cc(CNC(=O)c2ccc3[nH]ncc3c2)ccc1O", "score": -1.086281657218933, "best_so_far": 0.09763296693563461}
+{"call": 37361, "smiles": "CS(=O)(=O)c1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1", "score": -1.0036909580230713, "best_so_far": 0.09763296693563461}
+{"call": 37362, "smiles": "O=C(Nc1ccccc1F)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0593465566635132, "best_so_far": 0.09763296693563461}
+{"call": 37363, "smiles": "Oc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.2277055978775024, "best_so_far": 0.09763296693563461}
+{"call": 37364, "smiles": "Cc1ccc(CC(=O)Nc2ccc(C(N)=O)cc2)cc1", "score": -1.519791841506958, "best_so_far": 0.09763296693563461}
+{"call": 37365, "smiles": "Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1", "score": -1.0642614364624023, "best_so_far": 0.09763296693563461}
+{"call": 37366, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.055891990661621, "best_so_far": 0.09763296693563461}
+{"call": 37367, "smiles": "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(I)cc1", "score": -1.1486423015594482, "best_so_far": 0.09763296693563461}
+{"call": 37368, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.4258358478546143, "best_so_far": 0.09763296693563461}
+{"call": 37369, "smiles": "CC(=O)N1CCC[C@H](NC(=O)Cc2ccc(F)cc2)C1", "score": -1.3457252979278564, "best_so_far": 0.09763296693563461}
+{"call": 37370, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9036257863044739, "best_so_far": 0.09763296693563461}
+{"call": 37371, "smiles": "C[C@H]1CCCCN(C(=O)NC2CCN(c3ccccc3)CC2)C1", "score": -1.258829951286316, "best_so_far": 0.09763296693563461}
+{"call": 37372, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1C[C@H]2CCCC[C@H]2C1", "score": -0.7969111204147339, "best_so_far": 0.09763296693563461}
+{"call": 37373, "smiles": "NC(=O)c1ccc(CNCC2CCCCC2)cc1", "score": -1.6672754287719727, "best_so_far": 0.09763296693563461}
+{"call": 37374, "smiles": "O=C(c1ccc(C[NH+]2CCCC2)cc1)N1CCc2sccc2C1", "score": -0.9962252974510193, "best_so_far": 0.09763296693563461}
+{"call": 37375, "smiles": "O=C(c1cccs1)N1CC[C@](O)(Cc2ccc(Br)cc2)C1", "score": -1.3009450435638428, "best_so_far": 0.09763296693563461}
+{"call": 37376, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1csc(-c2ccccc2)n1", "score": -0.8998131155967712, "best_so_far": 0.09763296693563461}
+{"call": 37377, "smiles": "CCC[C@@]1(O)CCN(C(=O)c2ccc(N3CCOCC3)cc2)C1", "score": -1.5266917943954468, "best_so_far": 0.09763296693563461}
+{"call": 37378, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9745563864707947, "best_so_far": 0.09763296693563461}
+{"call": 37379, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -1.0217554569244385, "best_so_far": 0.09763296693563461}
+{"call": 37380, "smiles": "O=C(C[C@H]1C[C@@H]1c1ccccc1)Nc1ccc(Br)cc1F", "score": -1.0310401916503906, "best_so_far": 0.09763296693563461}
+{"call": 37381, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nn2)c(O)c1", "score": -0.9511505365371704, "best_so_far": 0.09763296693563461}
+{"call": 37382, "smiles": "O=C(NC[C@@H]1CCOC1)c1ccc(C2CC2)cc1", "score": -1.6125845909118652, "best_so_far": 0.09763296693563461}
+{"call": 37383, "smiles": "C[C@@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1060011386871338, "best_so_far": 0.09763296693563461}
+{"call": 37384, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9971464276313782, "best_so_far": 0.09763296693563461}
+{"call": 37385, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccn2ccnc2c1", "score": -0.9842360615730286, "best_so_far": 0.09763296693563461}
+{"call": 37386, "smiles": "O=C(NC1CCN(c2ccccc2O)CC1)c1ccc(Cl)cc1", "score": -1.008439064025879, "best_so_far": 0.09763296693563461}
+{"call": 37387, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0750892162322998, "best_so_far": 0.09763296693563461}
+{"call": 37388, "smiles": "O=C(c1ccccc1Cl)N1CCCCC1", "score": -1.6660157442092896, "best_so_far": 0.09763296693563461}
+{"call": 37389, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9217849969863892, "best_so_far": 0.09763296693563461}
+{"call": 37390, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.9084779620170593, "best_so_far": 0.09763296693563461}
+{"call": 37391, "smiles": "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.1994973421096802, "best_so_far": 0.09763296693563461}
+{"call": 37392, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2390574216842651, "best_so_far": 0.09763296693563461}
+{"call": 37393, "smiles": "C[C@@H]1CN(C(=O)N[C@@H]2CCCC[C@@H]2F)CC[C@H]1c1ccccc1", "score": -0.9395630359649658, "best_so_far": 0.09763296693563461}
+{"call": 37394, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.017103910446167, "best_so_far": 0.09763296693563461}
+{"call": 37395, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -1.0555638074874878, "best_so_far": 0.09763296693563461}
+{"call": 37396, "smiles": "Cc1ccc(-c2cnc(CN(C)c3ccc(F)cc3)o2)cc1", "score": -1.1211720705032349, "best_so_far": 0.09763296693563461}
+{"call": 37397, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2Cc2ccc(N)cc2)no1", "score": -1.1400721073150635, "best_so_far": 0.09763296693563461}
+{"call": 37398, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0293986797332764, "best_so_far": 0.09763296693563461}
+{"call": 37399, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2007951736450195, "best_so_far": 0.09763296693563461}
+{"call": 37400, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9667357802391052, "best_so_far": 0.09763296693563461}
+{"call": 37401, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nc3)CC2)cc1", "score": -1.1253306865692139, "best_so_far": 0.09763296693563461}
+{"call": 37402, "smiles": "O=C(N[C@H]1CCO[C@H]1c1ccc(F)cc1)[C@@H]1CC[C@H](F)C1", "score": -1.0957998037338257, "best_so_far": 0.09763296693563461}
+{"call": 37403, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.048323392868042, "best_so_far": 0.09763296693563461}
+{"call": 37404, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.9684162139892578, "best_so_far": 0.09763296693563461}
+{"call": 37405, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2cccc(F)c2)cn1", "score": -1.0301488637924194, "best_so_far": 0.09763296693563461}
+{"call": 37406, "smiles": "Cc1cc(C(=O)N2CC[C@](O)(Cc3ccccc3)C2)n[nH]1", "score": -1.5098992586135864, "best_so_far": 0.09763296693563461}
+{"call": 37407, "smiles": "Cn1ccc(C(=O)N2CC[C@](C)(Cc3ccccc3)C2)n1", "score": -1.4344825744628906, "best_so_far": 0.09763296693563461}
+{"call": 37408, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.2408440113067627, "best_so_far": 0.09763296693563461}
+{"call": 37409, "smiles": "Cc1cc(NC(=O)N2CC[C@](C)(c3ccccc3)C2)no1", "score": -1.4701921939849854, "best_so_far": 0.09763296693563461}
+{"call": 37410, "smiles": "O=C(Nc1ccccc1F)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.100937008857727, "best_so_far": 0.09763296693563461}
+{"call": 37411, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.9926304817199707, "best_so_far": 0.09763296693563461}
+{"call": 37412, "smiles": "O=C(Nc1ccccc1Br)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -0.9445577263832092, "best_so_far": 0.09763296693563461}
+{"call": 37413, "smiles": "Nc1cccnc1NC(=O)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -0.9950225353240967, "best_so_far": 0.09763296693563461}
+{"call": 37414, "smiles": "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(Br)cc1", "score": -1.3995503187179565, "best_so_far": 0.09763296693563461}
+{"call": 37415, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.08548104763031, "best_so_far": 0.09763296693563461}
+{"call": 37416, "smiles": "[NH3+]c1ccccc1C(=O)Nc1ccc(-c2ccc(F)cc2)nn1", "score": -0.8644912838935852, "best_so_far": 0.09763296693563461}
+{"call": 37417, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0315282344818115, "best_so_far": 0.09763296693563461}
+{"call": 37418, "smiles": "C[C@H]1CN(C(=O)Nc2ccccc2F)CCN1c1ccccc1", "score": -1.0427218675613403, "best_so_far": 0.09763296693563461}
+{"call": 37419, "smiles": "CC1(C)CN(C(=O)NC2(c3ccccc3)CCC2)CCO1", "score": -1.6266751289367676, "best_so_far": 0.09763296693563461}
+{"call": 37420, "smiles": "C[C@@H]1CN(C(=O)N[C@@H]2CCCC[C@H]2O)CC[C@H]1c1ccccc1", "score": -1.0901298522949219, "best_so_far": 0.09763296693563461}
+{"call": 37421, "smiles": "CC(Cc1ccccc1F)NC(=O)N1CC(C)OC(C)C1", "score": -1.2349449396133423, "best_so_far": 0.09763296693563461}
+{"call": 37422, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1C[NH2+]CC[C@@H]1c1ccccc1", "score": -0.9353176951408386, "best_so_far": 0.09763296693563461}
+{"call": 37423, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(F)c1", "score": -0.9349851608276367, "best_so_far": 0.09763296693563461}
+{"call": 37424, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)c1c[nH]c(-c2ccccc2)n1", "score": -1.009155511856079, "best_so_far": 0.09763296693563461}
+{"call": 37425, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "score": -0.9164078831672668, "best_so_far": 0.09763296693563461}
+{"call": 37426, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0088175535202026, "best_so_far": 0.09763296693563461}
+{"call": 37427, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.940921425819397, "best_so_far": 0.09763296693563461}
+{"call": 37428, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -0.9907950758934021, "best_so_far": 0.09763296693563461}
+{"call": 37429, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.0659937858581543, "best_so_far": 0.09763296693563461}
+{"call": 37430, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8259665369987488, "best_so_far": 0.09763296693563461}
+{"call": 37431, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(I)cc1", "score": -1.3064937591552734, "best_so_far": 0.09763296693563461}
+{"call": 37432, "smiles": "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.0520403385162354, "best_so_far": 0.09763296693563461}
+{"call": 37433, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.4313136339187622, "best_so_far": 0.09763296693563461}
+{"call": 37434, "smiles": "[NH2+]c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -0.9898018836975098, "best_so_far": 0.09763296693563461}
+{"call": 37435, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.008468747138977, "best_so_far": 0.09763296693563461}
+{"call": 37436, "smiles": "O=C(Nc1cccn2ncnc12)c1ccc(-c2ccccc2)s1", "score": -1.0242851972579956, "best_so_far": 0.09763296693563461}
+{"call": 37437, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[NH2+]CC[C@@H]2c2ccccc2)c(F)c1", "score": -0.9702371954917908, "best_so_far": 0.09763296693563461}
+{"call": 37438, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cc1", "score": -1.1123119592666626, "best_so_far": 0.09763296693563461}
+{"call": 37439, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9182658791542053, "best_so_far": 0.09763296693563461}
+{"call": 37440, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@H]1F)c1ccc(-c2ccc(Br)cc2)cc1", "score": -0.8618139624595642, "best_so_far": 0.09763296693563461}
+{"call": 37441, "smiles": "Nc1ccc(N2CCCC2=O)cc1", "score": -1.7546343803405762, "best_so_far": 0.09763296693563461}
+{"call": 37442, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.103572964668274, "best_so_far": 0.09763296693563461}
+{"call": 37443, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975826501846313, "best_so_far": 0.09763296693563461}
+{"call": 37444, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.1080049276351929, "best_so_far": 0.09763296693563461}
+{"call": 37445, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.012812614440918, "best_so_far": 0.09763296693563461}
+{"call": 37446, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0620983839035034, "best_so_far": 0.09763296693563461}
+{"call": 37447, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.0121082067489624, "best_so_far": 0.09763296693563461}
+{"call": 37448, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -1.0357335805892944, "best_so_far": 0.09763296693563461}
+{"call": 37449, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.1469213962554932, "best_so_far": 0.09763296693563461}
+{"call": 37450, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.9818358421325684, "best_so_far": 0.09763296693563461}
+{"call": 37451, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.2579628229141235, "best_so_far": 0.09763296693563461}
+{"call": 37452, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1ccc(Cl)cc1O", "score": -0.9393132328987122, "best_so_far": 0.09763296693563461}
+{"call": 37453, "smiles": "Nc1ccc(Cl)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -0.9080689549446106, "best_so_far": 0.09763296693563461}
+{"call": 37454, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0339306592941284, "best_so_far": 0.09763296693563461}
+{"call": 37455, "smiles": "Nc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.008287787437439, "best_so_far": 0.09763296693563461}
+{"call": 37456, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.958920955657959, "best_so_far": 0.09763296693563461}
+{"call": 37457, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.9908278584480286, "best_so_far": 0.09763296693563461}
+{"call": 37458, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.079699158668518, "best_so_far": 0.09763296693563461}
+{"call": 37459, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0868972539901733, "best_so_far": 0.09763296693563461}
+{"call": 37460, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9381653070449829, "best_so_far": 0.09763296693563461}
+{"call": 37461, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9199913144111633, "best_so_far": 0.09763296693563461}
+{"call": 37462, "smiles": "Cc1ccccc1NC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1643319129943848, "best_so_far": 0.09763296693563461}
+{"call": 37463, "smiles": "O=C(Nc1ccccc1F)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.101608157157898, "best_so_far": 0.09763296693563461}
+{"call": 37464, "smiles": "O=C(Nc1ccccc1Cl)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.0268148183822632, "best_so_far": 0.09763296693563461}
+{"call": 37465, "smiles": "Cc1ccc([C@H]2CN(C(=O)N[C@@H]3CCCC[C@H]3F)CCO2)cc1", "score": -1.0885802507400513, "best_so_far": 0.09763296693563461}
+{"call": 37466, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCCO[C@@H]1c1ccccc1", "score": -1.1054441928863525, "best_so_far": 0.09763296693563461}
+{"call": 37467, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCO[C@H]2c2ccccc2)c(Cl)c1", "score": -1.0392378568649292, "best_so_far": 0.09763296693563461}
+{"call": 37468, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.990710973739624, "best_so_far": 0.09763296693563461}
+{"call": 37469, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1O", "score": -1.0277683734893799, "best_so_far": 0.09763296693563461}
+{"call": 37470, "smiles": "CN1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "score": -1.0512659549713135, "best_so_far": 0.09763296693563461}
+{"call": 37471, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.1375846862792969, "best_so_far": 0.09763296693563461}
+{"call": 37472, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)c(C)c1", "score": -1.0545791387557983, "best_so_far": 0.09763296693563461}
+{"call": 37473, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3750665187835693, "best_so_far": 0.09763296693563461}
+{"call": 37474, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0651562213897705, "best_so_far": 0.09763296693563461}
+{"call": 37475, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1193828582763672, "best_so_far": 0.09763296693563461}
+{"call": 37476, "smiles": "Cn1cc([C@H]2CCCN(C(=O)NCCC(C)(C)C)C2)cn1", "score": -1.18796968460083, "best_so_far": 0.09763296693563461}
+{"call": 37477, "smiles": "C[C@@H]1CC[NH+](CC2CCN(C(=O)Cc3cccs3)CC2)C1", "score": -1.392913818359375, "best_so_far": 0.09763296693563461}
+{"call": 37478, "smiles": "CC1=C(C)CN(C(=O)N[C@H](C)c2ccc(Br)cc2)CC1", "score": -0.861143171787262, "best_so_far": 0.09763296693563461}
+{"call": 37479, "smiles": "CCOc1ccc(CNc2cccc(Br)c2Cl)cc1", "score": -1.343817114830017, "best_so_far": 0.09763296693563461}
+{"call": 37480, "smiles": "c1ccc(N2CC[C@@H]3CCCC[NH+]3C2)cc1", "score": -1.710524320602417, "best_so_far": 0.09763296693563461}
+{"call": 37481, "smiles": "C[NH+]1CCN(c2ccc(COc3ccc(F)cc3)cc2)CC1", "score": -1.459303379058838, "best_so_far": 0.09763296693563461}
+{"call": 37482, "smiles": "N#Cc1ccc(NC(=O)c2csc(C3CCCCC3)n2)cc1", "score": -1.060753583908081, "best_so_far": 0.09763296693563461}
+{"call": 37483, "smiles": "Oc1ccc(CN2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "score": -1.453839898109436, "best_so_far": 0.09763296693563461}
+{"call": 37484, "smiles": "Cc1cnccc1NC(=O)c1ccc(-c2ccc(F)cc2)nn1", "score": -0.804481029510498, "best_so_far": 0.09763296693563461}
+{"call": 37485, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.087012767791748, "best_so_far": 0.09763296693563461}
+{"call": 37486, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)c(C)c1", "score": -1.2184832096099854, "best_so_far": 0.09763296693563461}
+{"call": 37487, "smiles": "CCOc1ccc(C[NH+]2CCC[C@]3(CCC(=O)N3)C2)cc1", "score": -1.6098811626434326, "best_so_far": 0.09763296693563461}
+{"call": 37488, "smiles": "CC(C)CC(=O)NC[C@@H]1CCCCN1c1ccc(F)cc1", "score": -1.3006350994110107, "best_so_far": 0.09763296693563461}
+{"call": 37489, "smiles": "CCCCCN=C(O)Nc1ccc(OCc2ccccc2)cc1", "score": -1.571426272392273, "best_so_far": 0.09763296693563461}
+{"call": 37490, "smiles": "C[C@H]1CCCCN1C(=O)[C@@H]1CCCC[NH+]1Cc1ccc(F)cc1", "score": -0.9859575629234314, "best_so_far": 0.09763296693563461}
+{"call": 37491, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(C)c1", "score": -1.3424527645111084, "best_so_far": 0.09763296693563461}
+{"call": 37492, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -1.1641563177108765, "best_so_far": 0.09763296693563461}
+{"call": 37493, "smiles": "NC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1", "score": -1.3422958850860596, "best_so_far": 0.09763296693563461}
+{"call": 37494, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.5026640892028809, "best_so_far": 0.09763296693563461}
+{"call": 37495, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n1", "score": -1.0082565546035767, "best_so_far": 0.09763296693563461}
+{"call": 37496, "smiles": "O=C(Nc1ccc(I)cc1)c1ccc(N2CCNC2=O)cc1", "score": -1.1192753314971924, "best_so_far": 0.09763296693563461}
+{"call": 37497, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1", "score": -1.0784863233566284, "best_so_far": 0.09763296693563461}
+{"call": 37498, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.070800542831421, "best_so_far": 0.09763296693563461}
+{"call": 37499, "smiles": "O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cc(Br)ccc1Cl", "score": -1.0844732522964478, "best_so_far": 0.09763296693563461}
+{"call": 37500, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)s1", "score": -1.1173651218414307, "best_so_far": 0.09763296693563461}
+{"call": 37501, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)C3CCCCC3)C2=O)cc1", "score": -1.1355690956115723, "best_so_far": 0.09763296693563461}
+{"call": 37502, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.1468178033828735, "best_so_far": 0.09763296693563461}
+{"call": 37503, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2Br)CC1", "score": -0.9902215003967285, "best_so_far": 0.09763296693563461}
+{"call": 37504, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0362671613693237, "best_so_far": 0.09763296693563461}
+{"call": 37505, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.0439732074737549, "best_so_far": 0.09763296693563461}
+{"call": 37506, "smiles": "CCOc1ccc(NC(=O)N2CCCCC[C@H]2C)cc1", "score": -1.5530918836593628, "best_so_far": 0.09763296693563461}
+{"call": 37507, "smiles": "COCc1ccc(C(=O)N2CCOC3(CCCCCC3)C2)cc1", "score": -1.513067364692688, "best_so_far": 0.09763296693563461}
+{"call": 37508, "smiles": "C[NH+]1CCC(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)CC1", "score": -1.2275607585906982, "best_so_far": 0.09763296693563461}
+{"call": 37509, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -0.998335063457489, "best_so_far": 0.09763296693563461}
+{"call": 37510, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCOC[C@@H]1c1ccc(F)cc1", "score": -1.1483025550842285, "best_so_far": 0.09763296693563461}
+{"call": 37511, "smiles": "CC1CN(Cc2ccc(Oc3ccccc3)cc2)CC(C)N1", "score": -1.4439712762832642, "best_so_far": 0.09763296693563461}
+{"call": 37512, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)N1CCCCCC1", "score": -1.2811659574508667, "best_so_far": 0.09763296693563461}
+{"call": 37513, "smiles": "Clc1ccc(C[C@@H]2CCC[NH+](Cc3ccc(Br)cc3)C2)cc1", "score": -1.2359094619750977, "best_so_far": 0.09763296693563461}
+{"call": 37514, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0649605989456177, "best_so_far": 0.09763296693563461}
+{"call": 37515, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9311660528182983, "best_so_far": 0.09763296693563461}
+{"call": 37516, "smiles": "O=C(N[C@H]1CCCN(c2cccc(F)c2)C1)c1ncccc1Br", "score": -0.7649350166320801, "best_so_far": 0.09763296693563461}
+{"call": 37517, "smiles": "C[NH+]1CCC(NC(=O)C2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.984233558177948, "best_so_far": 0.09763296693563461}
+{"call": 37518, "smiles": "CN1CCN(c2ccc(NCc3ccc(O)cc3)cc2)CC1", "score": -1.4091421365737915, "best_so_far": 0.09763296693563461}
+{"call": 37519, "smiles": "C[NH+]1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.2212450504302979, "best_so_far": 0.09763296693563461}
+{"call": 37520, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cs1", "score": -0.9131016731262207, "best_so_far": 0.09763296693563461}
+{"call": 37521, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2791391611099243, "best_so_far": 0.09763296693563461}
+{"call": 37522, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Br)cc3)ccc2o1", "score": -0.9914942979812622, "best_so_far": 0.09763296693563461}
+{"call": 37523, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)[nH]c2c1", "score": -1.0392074584960938, "best_so_far": 0.09763296693563461}
+{"call": 37524, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.6174900531768799, "best_so_far": 0.09763296693563461}
+{"call": 37525, "smiles": "Cc1ccc(NC(=O)Nc2ccc3c(c2)OCCO3)cc1", "score": -1.464978814125061, "best_so_far": 0.09763296693563461}
+{"call": 37526, "smiles": "c1ccc(-c2ccc(Cc3nc(C4CCCCC4)no3)cc2)cc1", "score": -1.1662930250167847, "best_so_far": 0.09763296693563461}
+{"call": 37527, "smiles": "O=C(Nc1cccc2nc[nH]c12)c1noc(C2CCCCC2)n1", "score": -0.8890209197998047, "best_so_far": 0.09763296693563461}
+{"call": 37528, "smiles": "c1ccc(C[NH+]2CCN(c3csc(C4CCOCC4)n3)CC2)cc1", "score": -1.1743731498718262, "best_so_far": 0.09763296693563461}
+{"call": 37529, "smiles": "Cc1cc(Cl)cc(C)c1OCc1noc(C2CCCCC2)n1", "score": -0.9014526605606079, "best_so_far": 0.09763296693563461}
+{"call": 37530, "smiles": "CC1(c2ccc(Cl)cc2)CCC(NC(=O)N2CCOCC2)CC1", "score": -1.165162444114685, "best_so_far": 0.09763296693563461}
+{"call": 37531, "smiles": "CC(C)(CNC(=O)c1ccc(Cl)nc1)c1ccc(O)cc1", "score": -1.1278531551361084, "best_so_far": 0.09763296693563461}
+{"call": 37532, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(Cl)cc1", "score": -1.0717774629592896, "best_so_far": 0.09763296693563461}
+{"call": 37533, "smiles": "CCOc1ccc(C(=O)Nc2ccc(O)cc2)o1", "score": -1.6511638164520264, "best_so_far": 0.09763296693563461}
+{"call": 37534, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)[C@H]1CCCN(c2cccc(F)c2)C1", "score": -0.8515418171882629, "best_so_far": 0.09763296693563461}
+{"call": 37535, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2cccc(Br)c2)no1", "score": -0.9874283671379089, "best_so_far": 0.09763296693563461}
+{"call": 37536, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2cccc(F)c2)s1", "score": -0.7066717743873596, "best_so_far": 0.09763296693563461}
+{"call": 37537, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCC[C@H]1c1cccc(F)c1", "score": -0.9143223166465759, "best_so_far": 0.09763296693563461}
+{"call": 37538, "smiles": "O=C(Nc1nnc(C2CCCCC2)s1)c1cc2ccccc2o1", "score": -0.8691801428794861, "best_so_far": 0.09763296693563461}
+{"call": 37539, "smiles": "O=C(Nc1cccc2nsnc12)c1noc(C2CCCCC2)n1", "score": -0.6296523213386536, "best_so_far": 0.09763296693563461}
+{"call": 37540, "smiles": "Cc1nnc(NC(=O)Cc2noc(C3CCCCC3)n2)s1", "score": -0.8536239266395569, "best_so_far": 0.09763296693563461}
+{"call": 37541, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1nnc(C2CCCCC2)s1", "score": -0.8546054363250732, "best_so_far": 0.09763296693563461}
+{"call": 37542, "smiles": "Cc1cc(C)c(OCc2nc(C3CCCCC3)no2)cc1C", "score": -0.9676578044891357, "best_so_far": 0.09763296693563461}
+{"call": 37543, "smiles": "c1cc2c(cc1OCc1noc(C3CCCCC3)n1)CCO2", "score": -1.2323259115219116, "best_so_far": 0.09763296693563461}
+{"call": 37544, "smiles": "c1cc2c(cc1SCc1noc(C3CCCCC3)n1)OCO2", "score": -1.1641950607299805, "best_so_far": 0.09763296693563461}
+{"call": 37545, "smiles": "CC(C)(C)CCC(=O)NCc1nc(C2CCCCC2)no1", "score": -1.3294694423675537, "best_so_far": 0.09763296693563461}
+{"call": 37546, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.0804005861282349, "best_so_far": 0.09763296693563461}
+{"call": 37547, "smiles": "Cn1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)C2)cn1", "score": -1.3785594701766968, "best_so_far": 0.09763296693563461}
+{"call": 37548, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2282973527908325, "best_so_far": 0.09763296693563461}
+{"call": 37549, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.1574314832687378, "best_so_far": 0.09763296693563461}
+{"call": 37550, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0926270484924316, "best_so_far": 0.09763296693563461}
+{"call": 37551, "smiles": "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(I)cc2)C1", "score": -1.0836089849472046, "best_so_far": 0.09763296693563461}
+{"call": 37552, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)no1", "score": -1.0141241550445557, "best_so_far": 0.09763296693563461}
+{"call": 37553, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9472164511680603, "best_so_far": 0.09763296693563461}
+{"call": 37554, "smiles": "C[NH+]1CCC[C@@H]1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.0264841318130493, "best_so_far": 0.09763296693563461}
+{"call": 37555, "smiles": "C[C@H]1CCCCCN1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.9164296388626099, "best_so_far": 0.09763296693563461}
+{"call": 37556, "smiles": "CC1(C)CC[C@@H]1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.9819311499595642, "best_so_far": 0.09763296693563461}
+{"call": 37557, "smiles": "C[NH+]1CC[C@H](NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)C1", "score": -1.012535572052002, "best_so_far": 0.09763296693563461}
+{"call": 37558, "smiles": "Cc1ccccc1N1CCC[C@H](NC(=O)N2CCO[C@H](C)C2)C1", "score": -1.1676123142242432, "best_so_far": 0.09763296693563461}
+{"call": 37559, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3F)CC2)cc1", "score": -1.1527317762374878, "best_so_far": 0.09763296693563461}
+{"call": 37560, "smiles": "O=C(c1ccccc1F)N1CCC[C@H](Oc2ccc(F)cc2)C1", "score": -1.1972103118896484, "best_so_far": 0.09763296693563461}
+{"call": 37561, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)[C@H]2CCC[NH+](C)C2)CC1", "score": -1.1186267137527466, "best_so_far": 0.09763296693563461}
+{"call": 37562, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2[nH]1", "score": -1.17262864112854, "best_so_far": 0.09763296693563461}
+{"call": 37563, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(Br)cc2[nH]1", "score": -1.0587440729141235, "best_so_far": 0.09763296693563461}
+{"call": 37564, "smiles": "Cc1sc2ccccc2c1C(=O)NCc1ccc(Br)cc1", "score": -0.819769024848938, "best_so_far": 0.09763296693563461}
+{"call": 37565, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "score": -1.472580909729004, "best_so_far": 0.09763296693563461}
+{"call": 37566, "smiles": "O=C(Nc1ccc2cn[nH]c2c1)c1n[nH]c(C2CCCCC2)n1", "score": -0.7801805734634399, "best_so_far": 0.09763296693563461}
+{"call": 37567, "smiles": "O=C(Nc1nc2ccccc2s1)c1noc(C2CCCCC2)n1", "score": -0.8064699172973633, "best_so_far": 0.09763296693563461}
+{"call": 37568, "smiles": "N#Cc1ccc(NC(=O)c2noc(C3CCCCC3)n2)cc1", "score": -1.1525225639343262, "best_so_far": 0.09763296693563461}
+{"call": 37569, "smiles": "N#Cc1ccc(NC(=O)c2noc(C3CCCCC3)n2)cc1", "score": -1.2760635614395142, "best_so_far": 0.09763296693563461}
+{"call": 37570, "smiles": "C[NH+]1CC[C@@H](NC(=O)[C@@H]2CCC[C@@H]2c2cccc(F)c2)C1", "score": -1.0828367471694946, "best_so_far": 0.09763296693563461}
+{"call": 37571, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCC[C@H]2c2cccc(F)c2)s1", "score": -0.7395654916763306, "best_so_far": 0.09763296693563461}
+{"call": 37572, "smiles": "Cn1cc(NC(=O)[C@@H]2CCC[C@H]2c2cccc(Br)c2)cn1", "score": -1.074721097946167, "best_so_far": 0.09763296693563461}
+{"call": 37573, "smiles": "Cc1cc(NC(=O)[C@@H]2CCCN2c2cccc(Cl)c2)no1", "score": -1.0463690757751465, "best_so_far": 0.09763296693563461}
+{"call": 37574, "smiles": "O=C(NCc1ccc(F)cc1)c1csc2ccc(F)cc12", "score": -0.8965389728546143, "best_so_far": 0.09763296693563461}
+{"call": 37575, "smiles": "Cn1cc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -1.061287522315979, "best_so_far": 0.09763296693563461}
+{"call": 37576, "smiles": "Cn1cc(C(=O)NCc2ccc(Br)cc2)c2ccccc21", "score": -0.9720886945724487, "best_so_far": 0.09763296693563461}
+{"call": 37577, "smiles": "Cc1ccc(CNC(=O)c2c[nH]c3ccc(C)cc23)cc1", "score": -1.1448030471801758, "best_so_far": 0.09763296693563461}
+{"call": 37578, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(c2cccc(F)c2)C1", "score": -0.8832825422286987, "best_so_far": 0.09763296693563461}
+{"call": 37579, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN(c2cccc(F)c2)C1", "score": -0.9337610602378845, "best_so_far": 0.09763296693563461}
+{"call": 37580, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN(c2cccc(F)c2)C1", "score": -0.9222031235694885, "best_so_far": 0.09763296693563461}
+{"call": 37581, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)[C@@H]1CCCN(c2cccc(F)c2)C1", "score": -1.14230477809906, "best_so_far": 0.09763296693563461}
+{"call": 37582, "smiles": "O=C(Cc1noc(C2CCCCC2)n1)N[C@@H]1CC12CCC2", "score": -1.26431405544281, "best_so_far": 0.09763296693563461}
+{"call": 37583, "smiles": "Cn1ccc(NC(=O)Cc2noc(C3CCCCC3)n2)n1", "score": -1.2097011804580688, "best_so_far": 0.09763296693563461}
+{"call": 37584, "smiles": "Cn1cc(NC(=O)Cc2noc(C3CCCCC3)n2)cn1", "score": -1.209130048751831, "best_so_far": 0.09763296693563461}
+{"call": 37585, "smiles": "Cc1csc(NC(=O)Cc2noc(C3CCCCC3)n2)n1", "score": -1.0269802808761597, "best_so_far": 0.09763296693563461}
+{"call": 37586, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1nnc(C2CCCCC2)s1", "score": -0.852707028388977, "best_so_far": 0.09763296693563461}
+{"call": 37587, "smiles": "N#Cc1ccc(NC(=O)c2nnc(C3CCCCC3)s2)cc1", "score": -0.8787094950675964, "best_so_far": 0.09763296693563461}
+{"call": 37588, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1nnc(C2CCCCC2)s1", "score": -0.8392833471298218, "best_so_far": 0.09763296693563461}
+{"call": 37589, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1nnc(C2CCCCC2)s1", "score": -0.8487528562545776, "best_so_far": 0.09763296693563461}
+{"call": 37590, "smiles": "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc2nccn2c1", "score": -0.7494986057281494, "best_so_far": 0.09763296693563461}
+{"call": 37591, "smiles": "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc2[nH]ncc2c1", "score": -0.7748225331306458, "best_so_far": 0.09763296693563461}
+{"call": 37592, "smiles": "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc2[nH]ncc2c1", "score": -0.7179497480392456, "best_so_far": 0.09763296693563461}
+{"call": 37593, "smiles": "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc2[nH]ncc2c1", "score": -0.6425385475158691, "best_so_far": 0.09763296693563461}
+{"call": 37594, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)[C@@H]1CCCC[C@H]1c1cccc(F)c1", "score": -0.8556594252586365, "best_so_far": 0.09763296693563461}
+{"call": 37595, "smiles": "C[NH+]1CCC[C@H](NC(=O)[C@@H]2CCCC[C@@H]2c2cccc(F)c2)C1", "score": -0.9626480340957642, "best_so_far": 0.09763296693563461}
+{"call": 37596, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)[C@@H]1CCCC[C@@H]1c1cccc(F)c1", "score": -0.9660438299179077, "best_so_far": 0.09763296693563461}
+{"call": 37597, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@H]1c1cccc(Cl)c1", "score": -0.8317357897758484, "best_so_far": 0.09763296693563461}
+{"call": 37598, "smiles": "CCC(N)C(=O)NCc1ccc(-c2ccc(C)cc2)cc1", "score": -1.313714623451233, "best_so_far": 0.09763296693563461}
+{"call": 37599, "smiles": "C[C@@H]1COCCN1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1599195003509521, "best_so_far": 0.09763296693563461}
+{"call": 37600, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.5166925191879272, "best_so_far": 0.09763296693563461}
+{"call": 37601, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.982763946056366, "best_so_far": 0.09763296693563461}
+{"call": 37602, "smiles": "Cc1ccc(-c2nc(COc3ccc(Cl)cc3C)no2)cc1", "score": -0.9494913220405579, "best_so_far": 0.09763296693563461}
+{"call": 37603, "smiles": "Cc1nc(-c2ccc(O[C@H](C)c3ccc(Br)cc3)cc2)no1", "score": -1.1267627477645874, "best_so_far": 0.09763296693563461}
+{"call": 37604, "smiles": "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.4342023134231567, "best_so_far": 0.09763296693563461}
+{"call": 37605, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)[C@@H]1CCC12CCOCC2", "score": -1.3520630598068237, "best_so_far": 0.09763296693563461}
+{"call": 37606, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.1520116329193115, "best_so_far": 0.09763296693563461}
+{"call": 37607, "smiles": "O=C(NCCc1ccccc1F)N1CCOC2(CCOCC2)C1", "score": -1.5002473592758179, "best_so_far": 0.09763296693563461}
+{"call": 37608, "smiles": "C[C@H]1CCCCN1C(=O)Nc1cccc(N2CC[NH+](C)CC2)c1", "score": -1.080986499786377, "best_so_far": 0.09763296693563461}
+{"call": 37609, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36110615730285645, "best_so_far": 0.09763296693563461}
+{"call": 37610, "smiles": "OC1(Cc2ccccc2)CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.5033155679702759, "best_so_far": 0.09763296693563461}
+{"call": 37611, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2cccc(Cl)c2)n[nH]1", "score": -0.9947075247764587, "best_so_far": 0.09763296693563461}
+{"call": 37612, "smiles": "CC[NH+]1CCN(C(=O)c2cccnc2-c2ccc(Cl)cc2)CC1", "score": -0.9224096536636353, "best_so_far": 0.09763296693563461}
+{"call": 37613, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9880799651145935, "best_so_far": 0.09763296693563461}
+{"call": 37614, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2cccc(F)c2)cc1", "score": -1.5776889324188232, "best_so_far": 0.09763296693563461}
+{"call": 37615, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)c1", "score": -1.0185496807098389, "best_so_far": 0.09763296693563461}
+{"call": 37616, "smiles": "C[C@@H](O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.2918713092803955, "best_so_far": 0.09763296693563461}
+{"call": 37617, "smiles": "O=C(NC[C@@H](O)Cc1cccc(F)c1)c1ccc(F)cc1", "score": -1.366563081741333, "best_so_far": 0.09763296693563461}
+{"call": 37618, "smiles": "CC1CCN(c2ccc(CNC(C)(C)C)cc2)C1=O", "score": -1.2493747472763062, "best_so_far": 0.09763296693563461}
+{"call": 37619, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2o1", "score": -1.090336561203003, "best_so_far": 0.09763296693563461}
+{"call": 37620, "smiles": "O=C(CCOC1CCSCC1)Nc1ccc2c(c1)CCO2", "score": -1.509314775466919, "best_so_far": 0.09763296693563461}
+{"call": 37621, "smiles": "CN1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0190249681472778, "best_so_far": 0.09763296693563461}
+{"call": 37622, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0792039632797241, "best_so_far": 0.09763296693563461}
+{"call": 37623, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.29066801071167, "best_so_far": 0.09763296693563461}
+{"call": 37624, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7314158082008362, "best_so_far": 0.09763296693563461}
+{"call": 37625, "smiles": "Nc1cc(Cl)ccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.8406270742416382, "best_so_far": 0.09763296693563461}
+{"call": 37626, "smiles": "O=C(O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1", "score": -1.5327982902526855, "best_so_far": 0.09763296693563461}
+{"call": 37627, "smiles": "CC(C)CC(=O)N[C@@H]1CCCC[C@H]1Oc1ccc(Br)cc1", "score": -1.2611576318740845, "best_so_far": 0.09763296693563461}
+{"call": 37628, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nc1", "score": -1.0317201614379883, "best_so_far": 0.09763296693563461}
+{"call": 37629, "smiles": "OC(=NCc1ccc(F)cc1)C1CCN(Cc2ccc(F)cc2)C1", "score": -1.0882117748260498, "best_so_far": 0.09763296693563461}
+{"call": 37630, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.8763017654418945, "best_so_far": 0.09763296693563461}
+{"call": 37631, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1376217603683472, "best_so_far": 0.09763296693563461}
+{"call": 37632, "smiles": "Cc1ccc2ccc(C(=O)N3CCC(c4ccc(O)cc4)CC3)cc2c1", "score": -0.734703779220581, "best_so_far": 0.09763296693563461}
+{"call": 37633, "smiles": "N#Cc1cc(I)ccc1C(=O)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.19583368301391602, "best_so_far": 0.09763296693563461}
+{"call": 37634, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.3371695280075073, "best_so_far": 0.09763296693563461}
+{"call": 37635, "smiles": "COc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1", "score": -1.5072438716888428, "best_so_far": 0.09763296693563461}
+{"call": 37636, "smiles": "O=C(Cc1ccccc1)N1CCC(Oc2ccccc2O)CC1", "score": -1.4836407899856567, "best_so_far": 0.09763296693563461}
+{"call": 37637, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.4038385152816772, "best_so_far": 0.09763296693563461}
+{"call": 37638, "smiles": "O=C(Nc1ncccc1Cl)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.6939671635627747, "best_so_far": 0.09763296693563461}
+{"call": 37639, "smiles": "C[C@@H]1CCC[C@H](NC(=O)c2ccc([NH+]3CCOCC3)c(F)c2)C1", "score": -1.0349597930908203, "best_so_far": 0.09763296693563461}
+{"call": 37640, "smiles": "O=C(Nc1ccc(F)nc1)C1CCN(c2ccccc2F)CC1", "score": -0.8210170269012451, "best_so_far": 0.09763296693563461}
+{"call": 37641, "smiles": "Cc1cc(C(=O)NC[C@@H]2CC23CCC3)c2ccccc2n1", "score": -1.0318562984466553, "best_so_far": 0.09763296693563461}
+{"call": 37642, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "score": -0.8881645798683167, "best_so_far": 0.09763296693563461}
+{"call": 37643, "smiles": "CC1CCN(c2ccc(C(=O)N3CCC(C[NH3+])CC3)cc2)CC1", "score": -1.0145739316940308, "best_so_far": 0.09763296693563461}
+{"call": 37644, "smiles": "CC(=O)N1CC[C@H](NC(=O)c2ccc(Cl)cc2)[C@@H](C)C1", "score": -0.9948275089263916, "best_so_far": 0.09763296693563461}
+{"call": 37645, "smiles": "CN1CC[NH+](Cc2nc(Cc3ccccc3)no2)CC1=O", "score": -1.3756167888641357, "best_so_far": 0.09763296693563461}
+{"call": 37646, "smiles": "Fc1cc(F)c(NCc2noc(-c3ccccc3)n2)cc1F", "score": -0.6947829723358154, "best_so_far": 0.09763296693563461}
+{"call": 37647, "smiles": "COc1nc(C(=O)NCc2ccc(Cl)cc2)cs1", "score": -1.3386216163635254, "best_so_far": 0.09763296693563461}
+{"call": 37648, "smiles": "Cc1ccc(OCc2noc(C3CCC(C)CC3)n2)c(F)c1", "score": -0.9447712898254395, "best_so_far": 0.09763296693563461}
+{"call": 37649, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1265177726745605, "best_so_far": 0.09763296693563461}
+{"call": 37650, "smiles": "CC(C)C(=O)N1CCC(C(=O)NCCC(C)(C)C)CC1", "score": -1.1863772869110107, "best_so_far": 0.09763296693563461}
+{"call": 37651, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ccccc2F)CC1", "score": -0.7990859746932983, "best_so_far": 0.09763296693563461}
+{"call": 37652, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)s1", "score": -1.0404585599899292, "best_so_far": 0.09763296693563461}
+{"call": 37653, "smiles": "CC[NH+]1CCC[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -0.9093459844589233, "best_so_far": 0.09763296693563461}
+{"call": 37654, "smiles": "CC(C)c1ccc(C(=O)N2CCC([NH+]3CCCCC3)CC2)cc1", "score": -1.0244739055633545, "best_so_far": 0.09763296693563461}
+{"call": 37655, "smiles": "CC1CN(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)CCO1", "score": -1.0982166528701782, "best_so_far": 0.09763296693563461}
+{"call": 37656, "smiles": "CC(C)c1ccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)cc1", "score": -1.0491853952407837, "best_so_far": 0.09763296693563461}
+{"call": 37657, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0606296062469482, "best_so_far": 0.09763296693563461}
+{"call": 37658, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9835838675498962, "best_so_far": 0.09763296693563461}
+{"call": 37659, "smiles": "CCCN=C(O)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7567178606987, "best_so_far": 0.09763296693563461}
+{"call": 37660, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCCC2(CCOCC2)C1", "score": -0.9909648895263672, "best_so_far": 0.09763296693563461}
+{"call": 37661, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "score": -1.2695269584655762, "best_so_far": 0.09763296693563461}
+{"call": 37662, "smiles": "O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1", "score": -0.9803526401519775, "best_so_far": 0.09763296693563461}
+{"call": 37663, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "score": -1.2695331573486328, "best_so_far": 0.09763296693563461}
+{"call": 37664, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.0586930513381958, "best_so_far": 0.09763296693563461}
+{"call": 37665, "smiles": "O=C(Nc1cc(F)ccc1F)[C@H]1CCCC[C@H]1c1ccccc1", "score": -0.929551899433136, "best_so_far": 0.09763296693563461}
+{"call": 37666, "smiles": "Cc1cc(F)ccc1NC(=O)[C@@H]1CCCCN1C(=O)C(C)C", "score": -0.8005725741386414, "best_so_far": 0.09763296693563461}
+{"call": 37667, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCCC[C@@H]1c1ccccc1", "score": -0.8528164029121399, "best_so_far": 0.09763296693563461}
+{"call": 37668, "smiles": "C[NH+]1CCC[C@@H](NC(=O)N2CCCC[C@H]2c2ccc(F)cc2)C1", "score": -0.9830516576766968, "best_so_far": 0.09763296693563461}
+{"call": 37669, "smiles": "c1ccc(Cc2noc(Cc3ccc4c(c3)OCO4)n2)cc1", "score": -1.3412948846817017, "best_so_far": 0.09763296693563461}
+{"call": 37670, "smiles": "Cc1cc(C)c(OCc2noc(-c3ccccc3)n2)cc1C", "score": -1.0497498512268066, "best_so_far": 0.09763296693563461}
+{"call": 37671, "smiles": "Cc1cc(Cl)cc(C)c1OCc1noc(-c2ccccc2)n1", "score": -0.9032811522483826, "best_so_far": 0.09763296693563461}
+{"call": 37672, "smiles": "c1ccc(Cc2nc(Cc3ccc4c(c3)OCO4)no2)cc1", "score": -1.3413925170898438, "best_so_far": 0.09763296693563461}
+{"call": 37673, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8071648478507996, "best_so_far": 0.09763296693563461}
+{"call": 37674, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.7522161602973938, "best_so_far": 0.09763296693563461}
+{"call": 37675, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.38927507400512695, "best_so_far": 0.09763296693563461}
+{"call": 37676, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6622322797775269, "best_so_far": 0.09763296693563461}
+{"call": 37677, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC2(CCCCC2)CC1", "score": -0.9585748314857483, "best_so_far": 0.09763296693563461}
+{"call": 37678, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1", "score": -1.3512883186340332, "best_so_far": 0.09763296693563461}
+{"call": 37679, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5331208109855652, "best_so_far": 0.09763296693563461}
+{"call": 37680, "smiles": "Cc1ccc(CN=C(O)C2CCCN2C(=O)c2ccc(F)cc2)cc1", "score": -0.926705002784729, "best_so_far": 0.09763296693563461}
+{"call": 37681, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3O)CC2)cc1", "score": -1.154205083847046, "best_so_far": 0.09763296693563461}
+{"call": 37682, "smiles": "C[C@@H]1CCC[C@@H]([NH+]2CCC(NC(=O)c3ccncc3F)CC2)C1", "score": -0.8369057178497314, "best_so_far": 0.09763296693563461}
+{"call": 37683, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2cccc(F)c2)CC1", "score": -1.008323073387146, "best_so_far": 0.09763296693563461}
+{"call": 37684, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.2196435928344727, "best_so_far": 0.09763296693563461}
+{"call": 37685, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.1064847707748413, "best_so_far": 0.09763296693563461}
+{"call": 37686, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1", "score": -0.943021833896637, "best_so_far": 0.09763296693563461}
+{"call": 37687, "smiles": "Cc1ccc(N2CCN(C(=O)NC3CCCOCC3)CC2)cc1", "score": -1.3789955377578735, "best_so_far": 0.09763296693563461}
+{"call": 37688, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)nc1", "score": -0.9561516642570496, "best_so_far": 0.09763296693563461}
+{"call": 37689, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.6838600039482117, "best_so_far": 0.09763296693563461}
+{"call": 37690, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4oc(=O)sc4c3)CC2)cc1", "score": -0.7309215068817139, "best_so_far": 0.09763296693563461}
+{"call": 37691, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4ccc(Cl)cc4n3)CC2)cc1", "score": -0.5466070771217346, "best_so_far": 0.09763296693563461}
+{"call": 37692, "smiles": "Cc1ccc(CC2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0563411712646484, "best_so_far": 0.09763296693563461}
+{"call": 37693, "smiles": "O=C(c1cnc2ccc(Cl)cc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.39935681223869324, "best_so_far": 0.09763296693563461}
+{"call": 37694, "smiles": "O=C(c1cccc2cc(O)ccc12)N1CCC(c2ccc(O)cc2)CC1", "score": -0.8176838159561157, "best_so_far": 0.09763296693563461}
+{"call": 37695, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.44691002368927, "best_so_far": 0.09763296693563461}
+{"call": 37696, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.5582510232925415, "best_so_far": 0.09763296693563461}
+{"call": 37697, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46254071593284607, "best_so_far": 0.09763296693563461}
+{"call": 37698, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4ccccc34)CC2)cc1", "score": -0.637175977230072, "best_so_far": 0.09763296693563461}
+{"call": 37699, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc21", "score": -0.43173718452453613, "best_so_far": 0.09763296693563461}
+{"call": 37700, "smiles": "O=C(c1ccc2ncc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4849890172481537, "best_so_far": 0.09763296693563461}
+{"call": 37701, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.4911847710609436, "best_so_far": 0.09763296693563461}
+{"call": 37702, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(F)c(O)c(F)c3)CC2)cc1", "score": -0.616228461265564, "best_so_far": 0.09763296693563461}
+{"call": 37703, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(F)c(C)c(F)c3)CC2)cc1", "score": -0.45270609855651855, "best_so_far": 0.09763296693563461}
+{"call": 37704, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.49120134115219116, "best_so_far": 0.09763296693563461}
+{"call": 37705, "smiles": "Nc1ccc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cccc2c1", "score": -0.5580962300300598, "best_so_far": 0.09763296693563461}
+{"call": 37706, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6543800830841064, "best_so_far": 0.09763296693563461}
+{"call": 37707, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.543705940246582, "best_so_far": 0.09763296693563461}
+{"call": 37708, "smiles": "CN1CCCc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc21", "score": -0.5047149658203125, "best_so_far": 0.09763296693563461}
+{"call": 37709, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(Cl)c4ccccc4n3)CC2)cc1", "score": -0.4085462689399719, "best_so_far": 0.09763296693563461}
+{"call": 37710, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.42355021834373474, "best_so_far": 0.09763296693563461}
+{"call": 37711, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)cc1", "score": -0.45081445574760437, "best_so_far": 0.09763296693563461}
+{"call": 37712, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc([O-])nc4ccccc34)CC2)cc1", "score": -0.6096019744873047, "best_so_far": 0.09763296693563461}
+{"call": 37713, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8068099617958069, "best_so_far": 0.09763296693563461}
+{"call": 37714, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.9653608798980713, "best_so_far": 0.09763296693563461}
+{"call": 37715, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6505985260009766, "best_so_far": 0.09763296693563461}
+{"call": 37716, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc(F)c4cccnc34)CC2)cc1", "score": -0.5170440673828125, "best_so_far": 0.09763296693563461}
+{"call": 37717, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.6825204491615295, "best_so_far": 0.09763296693563461}
+{"call": 37718, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.38255977630615234, "best_so_far": 0.09763296693563461}
+{"call": 37719, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.375688374042511, "best_so_far": 0.09763296693563461}
+{"call": 37720, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3766050338745117, "best_so_far": 0.09763296693563461}
+{"call": 37721, "smiles": "CC[C@@H](C)C(=O)N1CCCC[C@H]1C(=O)Nc1ccc(C)cc1", "score": -1.1089966297149658, "best_so_far": 0.09763296693563461}
+{"call": 37722, "smiles": "CCCCC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1", "score": -1.1718438863754272, "best_so_far": 0.09763296693563461}
+{"call": 37723, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCCC[NH+]1CC(F)(F)F", "score": -0.9861617088317871, "best_so_far": 0.09763296693563461}
+{"call": 37724, "smiles": "CC[C@H](C)C(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Br)cc1", "score": -0.9243313074111938, "best_so_far": 0.09763296693563461}
+{"call": 37725, "smiles": "C[NH+]1CCN(C=O)CC1", "score": -2.039774179458618, "best_so_far": 0.09763296693563461}
+{"call": 37726, "smiles": "C=O", "score": -2.4175150394439697, "best_so_far": 0.09763296693563461}
+{"call": 37727, "smiles": "CC=O", "score": -2.3440990447998047, "best_so_far": 0.09763296693563461}
+{"call": 37728, "smiles": "C=O", "score": -2.4175140857696533, "best_so_far": 0.09763296693563461}
+{"call": 37729, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.565256953239441, "best_so_far": 0.09763296693563461}
+{"call": 37730, "smiles": "O=C([O-])C1CN(C(=O)NCc2ccccc2)C1", "score": -1.66524076461792, "best_so_far": 0.09763296693563461}
+{"call": 37731, "smiles": "Nc1ccccc1", "score": -2.1106581687927246, "best_so_far": 0.09763296693563461}
+{"call": 37732, "smiles": "NC(=O)c1cccc(-c2ccccc2)c1", "score": -1.7230136394500732, "best_so_far": 0.09763296693563461}
+{"call": 37733, "smiles": "CNC(=O)c1cccc(-c2nn[n-]n2)c1", "score": -1.6432881355285645, "best_so_far": 0.09763296693563461}
+{"call": 37734, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
+{"call": 37735, "smiles": "C=O", "score": -2.417513608932495, "best_so_far": 0.09763296693563461}
+{"call": 37736, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
+{"call": 37737, "smiles": "CC(C)CC(=O)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.4804664850234985, "best_so_far": 0.09763296693563461}
+{"call": 37738, "smiles": "C[C@H](O)C(=O)NC1CCc2ccccc21", "score": -1.7184334993362427, "best_so_far": 0.09763296693563461}
+{"call": 37739, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.046391725540161, "best_so_far": 0.09763296693563461}
+{"call": 37740, "smiles": "CCNC(N)=O", "score": -2.127246618270874, "best_so_far": 0.09763296693563461}
+{"call": 37741, "smiles": "C[NH+]1CCN(C=O)CC1", "score": -1.9978444576263428, "best_so_far": 0.09763296693563461}
+{"call": 37742, "smiles": "CNC(=O)N1CCC(c2ccccc2)CC1", "score": -1.678728699684143, "best_so_far": 0.09763296693563461}
+{"call": 37743, "smiles": "O=C(NCc1ccccc1)c1ccccc1", "score": -1.7718689441680908, "best_so_far": 0.09763296693563461}
+{"call": 37744, "smiles": "CN", "score": -2.3972740173339844, "best_so_far": 0.09763296693563461}
+{"call": 37745, "smiles": "FC(F)F", "score": -2.1643154621124268, "best_so_far": 0.09763296693563461}
+{"call": 37746, "smiles": "O=C(Nc1ccccc1)c1ccccc1", "score": -1.801867961883545, "best_so_far": 0.09763296693563461}
+{"call": 37747, "smiles": "O=C(NCC1C[NH+](C2CCCCC2)C1)C1CCC1", "score": -1.6077078580856323, "best_so_far": 0.09763296693563461}
+{"call": 37748, "smiles": "C[NH+]1CCN(C=O)CC1", "score": -1.997036337852478, "best_so_far": 0.09763296693563461}
+{"call": 37749, "smiles": "O=CNC1C[NH+](Cc2ccccc2)C1", "score": -1.8394137620925903, "best_so_far": 0.09763296693563461}
+{"call": 37750, "smiles": "COc1ccc(CNC=O)cc1", "score": -1.9050333499908447, "best_so_far": 0.09763296693563461}
+{"call": 37751, "smiles": "O=CNc1ccccn1", "score": -2.021648645401001, "best_so_far": 0.09763296693563461}
+{"call": 37752, "smiles": "NC=O", "score": -2.332247734069824, "best_so_far": 0.09763296693563461}
+{"call": 37753, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
+{"call": 37754, "smiles": "O=C(Nc1ccccc1)c1ccccc1", "score": -1.8018661737442017, "best_so_far": 0.09763296693563461}
+{"call": 37755, "smiles": "CNC(=O)N1CCCC1", "score": -1.9719732999801636, "best_so_far": 0.09763296693563461}
+{"call": 37756, "smiles": "C[C@H]1CN(C(N)=O)CCO1", "score": -1.9234161376953125, "best_so_far": 0.09763296693563461}
+{"call": 37757, "smiles": "COc1ccc(N2CCN(C=O)CC2)cc1", "score": -1.7010964155197144, "best_so_far": 0.09763296693563461}
+{"call": 37758, "smiles": "C1CNCCN1", "score": -2.161320924758911, "best_so_far": 0.09763296693563461}
+{"call": 37759, "smiles": "c1cscn1", "score": -2.178997755050659, "best_so_far": 0.09763296693563461}
+{"call": 37760, "smiles": "C[NH+]1CCN(C=O)CC1", "score": -2.0397884845733643, "best_so_far": 0.09763296693563461}
+{"call": 37761, "smiles": "O=CNCC1=CC=C1", "score": -2.1338346004486084, "best_so_far": 0.09763296693563461}
+{"call": 37762, "smiles": "CNC(=O)N1CCCCC1", "score": -1.9395347833633423, "best_so_far": 0.09763296693563461}
+{"call": 37763, "smiles": "CNC(=O)N1CCC1", "score": -2.0181989669799805, "best_so_far": 0.09763296693563461}
+{"call": 37764, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
+{"call": 37765, "smiles": "C[C@@H]1CN(C(N)=O)CC1c1ccccc1", "score": -1.6611745357513428, "best_so_far": 0.09763296693563461}
+{"call": 37766, "smiles": "O=C(NCc1ccccc1)N1CCCCC1", "score": -1.7599040269851685, "best_so_far": 0.09763296693563461}
+{"call": 37767, "smiles": "NC(=O)c1ccccc1", "score": -1.9995474815368652, "best_so_far": 0.09763296693563461}
+{"call": 37768, "smiles": "CC(C)(C)c1ccc(C(N)=O)cc1", "score": -1.7443159818649292, "best_so_far": 0.09763296693563461}
+{"call": 37769, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
+{"call": 37770, "smiles": "CC1CNCC(C)O1", "score": -2.0359060764312744, "best_so_far": 0.09763296693563461}
+{"call": 37771, "smiles": "CNC(=O)N1CCC1c1ccccc1", "score": -1.796753168106079, "best_so_far": 0.09763296693563461}
+{"call": 37772, "smiles": "NC=O", "score": -2.332247734069824, "best_so_far": 0.09763296693563461}
+{"call": 37773, "smiles": "O=CNCC1CCCC1", "score": -2.036285638809204, "best_so_far": 0.09763296693563461}
+{"call": 37774, "smiles": "CNC(=O)[C@@H]1CC12CCC2", "score": -1.9097651243209839, "best_so_far": 0.09763296693563461}
+{"call": 37775, "smiles": "O=CNC[C@@H]1CCOC1", "score": -2.0446174144744873, "best_so_far": 0.09763296693563461}
+{"call": 37776, "smiles": "CC", "score": -2.41433048248291, "best_so_far": 0.09763296693563461}
+{"call": 37777, "smiles": "O=C(C1=CN1)N1CCNCC1", "score": -1.845713496208191, "best_so_far": 0.09763296693563461}
+{"call": 37778, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.787963628768921, "best_so_far": 0.09763296693563461}
+{"call": 37779, "smiles": "Cc1ncno1", "score": -2.143153190612793, "best_so_far": 0.09763296693563461}
+{"call": 37780, "smiles": "C1CNCCN1", "score": -2.1613779067993164, "best_so_far": 0.09763296693563461}
+{"call": 37781, "smiles": "C[C@@H](O)C(N)=O", "score": -2.157231330871582, "best_so_far": 0.09763296693563461}
+{"call": 37782, "smiles": "Cc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1", "score": -1.459524154663086, "best_so_far": 0.09763296693563461}
+{"call": 37783, "smiles": "CNC(=O)[C@@H](C)O", "score": -2.0723729133605957, "best_so_far": 0.09763296693563461}
+{"call": 37784, "smiles": "NC(N)=O", "score": -2.2314393520355225, "best_so_far": 0.09763296693563461}
+{"call": 37785, "smiles": "CNC(N)=O", "score": -2.176910161972046, "best_so_far": 0.09763296693563461}
+{"call": 37786, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
+{"call": 37787, "smiles": "NC=O", "score": -2.332247734069824, "best_so_far": 0.09763296693563461}
+{"call": 37788, "smiles": "Cc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1", "score": -1.4593876600265503, "best_so_far": 0.09763296693563461}
+{"call": 37789, "smiles": "Cc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1", "score": -1.547294020652771, "best_so_far": 0.09763296693563461}
+{"call": 37790, "smiles": "C[C@@H](Oc1cccc(Cl)c1)C(N)=O", "score": -1.7329990863800049, "best_so_far": 0.09763296693563461}
+{"call": 37791, "smiles": "O=CNCC1CC1", "score": -2.1184561252593994, "best_so_far": 0.09763296693563461}
+{"call": 37792, "smiles": "CCNC(=O)c1ccccc1", "score": -1.930952548980713, "best_so_far": 0.09763296693563461}
+{"call": 37793, "smiles": "NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.72391939163208, "best_so_far": 0.09763296693563461}
+{"call": 37794, "smiles": "NC(=O)c1ccc(Oc2ccccc2)cc1", "score": -1.7221300601959229, "best_so_far": 0.09763296693563461}
+{"call": 37795, "smiles": "O=C1CC(=O)N1c1ccccc1", "score": -1.8501808643341064, "best_so_far": 0.09763296693563461}
+{"call": 37796, "smiles": "CC1=NC=N1", "score": -2.167630434036255, "best_so_far": 0.09763296693563461}
+{"call": 37797, "smiles": "O=Cc1cc[nH]n1", "score": -2.097618579864502, "best_so_far": 0.09763296693563461}
+{"call": 37798, "smiles": "C=O", "score": -2.417513608932495, "best_so_far": 0.09763296693563461}
+{"call": 37799, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 37800, "smiles": "CNC=O", "score": -2.2692711353302, "best_so_far": 0.09763296693563461}
+{"call": 37801, "smiles": "CNC(=O)c1ccccc1", "score": -2.0095102787017822, "best_so_far": 0.09763296693563461}
+{"call": 37802, "smiles": "CNC(=O)c1ccc(N2CCCC2)cc1", "score": -1.7173389196395874, "best_so_far": 0.09763296693563461}
+{"call": 37803, "smiles": "CCc1ccc(C(=O)NC2CCCC2)cc1", "score": -1.6999255418777466, "best_so_far": 0.09763296693563461}
+{"call": 37804, "smiles": "CCCC[NH+]1CC(CNC=O)C1", "score": -1.9198464155197144, "best_so_far": 0.09763296693563461}
+{"call": 37805, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.0464019775390625, "best_so_far": 0.09763296693563461}
+{"call": 37806, "smiles": "O=C(NCc1ccccc1)[C@H]1CCCOC1", "score": -1.8158210515975952, "best_so_far": 0.09763296693563461}
+{"call": 37807, "smiles": "CNC(=O)N1CCC(c2ccccc2)CC1", "score": -1.681775689125061, "best_so_far": 0.09763296693563461}
+{"call": 37808, "smiles": "O=CCc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.6593284606933594, "best_so_far": 0.09763296693563461}
+{"call": 37809, "smiles": "c1ccc(-c2nn[n-]n2)cc1", "score": -1.8649028539657593, "best_so_far": 0.09763296693563461}
+{"call": 37810, "smiles": "O=C(c1ccc(-c2ccccc2)cc1)N1CCNCC1", "score": -1.5319530963897705, "best_so_far": 0.09763296693563461}
+{"call": 37811, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 37812, "smiles": "Cc1ccccc1", "score": -2.126345634460449, "best_so_far": 0.09763296693563461}
+{"call": 37813, "smiles": "Cc1ccccc1", "score": -2.1263439655303955, "best_so_far": 0.09763296693563461}
+{"call": 37814, "smiles": "O=CNC1C[NH+](Cc2ccccc2)C1", "score": -1.8394122123718262, "best_so_far": 0.09763296693563461}
+{"call": 37815, "smiles": "c1nn[n-]n1", "score": -2.196221113204956, "best_so_far": 0.09763296693563461}
+{"call": 37816, "smiles": "C1CNCCN1", "score": -2.161377429962158, "best_so_far": 0.09763296693563461}
+{"call": 37817, "smiles": "C=O", "score": -2.417513847351074, "best_so_far": 0.09763296693563461}
+{"call": 37818, "smiles": "Cc1ccccc1", "score": -2.12634539604187, "best_so_far": 0.09763296693563461}
+{"call": 37819, "smiles": "Cc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1", "score": -1.4566738605499268, "best_so_far": 0.09763296693563461}
+{"call": 37820, "smiles": "C[C@@H](Oc1cccc(Cl)c1)C(N)=O", "score": -1.7326186895370483, "best_so_far": 0.09763296693563461}
+{"call": 37821, "smiles": "C[C@@H](Oc1cccc(Cl)c1)C(N)=O", "score": -1.779433250427246, "best_so_far": 0.09763296693563461}
+{"call": 37822, "smiles": "C[C@@H](Oc1cccc(Cl)c1)C(N)=O", "score": -1.733965516090393, "best_so_far": 0.09763296693563461}
+{"call": 37823, "smiles": "O=C(c1ccc(-c2ccccc2)cc1)N1CCNCC1", "score": -1.5324597358703613, "best_so_far": 0.09763296693563461}
+{"call": 37824, "smiles": "O=CN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.4011672735214233, "best_so_far": 0.09763296693563461}
+{"call": 37825, "smiles": "O=C(c1ccc(-c2ccccc2)cc1)N1CCNCC1", "score": -1.5355554819107056, "best_so_far": 0.09763296693563461}
+{"call": 37826, "smiles": "O=CN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.404484510421753, "best_so_far": 0.09763296693563461}
+{"call": 37827, "smiles": "Cc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1", "score": -1.4664769172668457, "best_so_far": 0.09763296693563461}
+{"call": 37828, "smiles": "C[C@@H](Oc1cccc(Cl)c1)C(N)=O", "score": -1.7318634986877441, "best_so_far": 0.09763296693563461}
+{"call": 37829, "smiles": "C[C@@H](Oc1cccc(Cl)c1)C(N)=O", "score": -1.7192643880844116, "best_so_far": 0.09763296693563461}
+{"call": 37830, "smiles": "C[C@@H](Oc1cccc(Cl)c1)C(N)=O", "score": -1.7318675518035889, "best_so_far": 0.09763296693563461}
+{"call": 37831, "smiles": "O=C([O-])Cc1ccc(C(=O)N2CCN(C3=CC=C3)CC2)cc1", "score": -1.2233128547668457, "best_so_far": 0.09763296693563461}
+{"call": 37832, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.7865523099899292, "best_so_far": 0.09763296693563461}
+{"call": 37833, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.7880980968475342, "best_so_far": 0.09763296693563461}
+{"call": 37834, "smiles": "CNC(=O)N1CCC(c2ccccc2)CC1", "score": -1.681774616241455, "best_so_far": 0.09763296693563461}
+{"call": 37835, "smiles": "CNC(=O)N1CCC(c2ccccc2)CC1", "score": -1.6788768768310547, "best_so_far": 0.09763296693563461}
+{"call": 37836, "smiles": "CNC(=O)N1CCC(c2ccccc2)CC1", "score": -1.6805568933486938, "best_so_far": 0.09763296693563461}
+{"call": 37837, "smiles": "CNC(=O)N1CCC[C@@H](c2ccccc2)C1", "score": -1.6810970306396484, "best_so_far": 0.09763296693563461}
+{"call": 37838, "smiles": "CCc1ccc(C(=O)NC2CCNCC2)cc1", "score": -1.7019129991531372, "best_so_far": 0.09763296693563461}
+{"call": 37839, "smiles": "CCc1ccc(C(=O)NC2CCCC2)cc1", "score": -1.6999262571334839, "best_so_far": 0.09763296693563461}
+{"call": 37840, "smiles": "CCc1ccc(C(N)=O)cc1", "score": -1.8752946853637695, "best_so_far": 0.09763296693563461}
+{"call": 37841, "smiles": "CCCCNC(=O)c1ccc(CC)cc1", "score": -1.8110607862472534, "best_so_far": 0.09763296693563461}
+{"call": 37842, "smiles": "CNC(=O)c1ccccc1", "score": -1.9662724733352661, "best_so_far": 0.09763296693563461}
+{"call": 37843, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.5657058954238892, "best_so_far": 0.09763296693563461}
+{"call": 37844, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.5657131671905518, "best_so_far": 0.09763296693563461}
+{"call": 37845, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.5657036304473877, "best_so_far": 0.09763296693563461}
+{"call": 37846, "smiles": "NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.723921298980713, "best_so_far": 0.09763296693563461}
+{"call": 37847, "smiles": "NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.7239201068878174, "best_so_far": 0.09763296693563461}
+{"call": 37848, "smiles": "NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.7239195108413696, "best_so_far": 0.09763296693563461}
+{"call": 37849, "smiles": "NC(=O)c1ccccc1", "score": -2.042752265930176, "best_so_far": 0.09763296693563461}
+{"call": 37850, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.000854253768921, "best_so_far": 0.09763296693563461}
+{"call": 37851, "smiles": "C[C@H](Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.427302360534668, "best_so_far": 0.09763296693563461}
+{"call": 37852, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8504488468170166, "best_so_far": 0.09763296693563461}
+{"call": 37853, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4698992073535919, "best_so_far": 0.09763296693563461}
+{"call": 37854, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2170072793960571, "best_so_far": 0.09763296693563461}
+{"call": 37855, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H]1CC[C@H](F)C1", "score": -0.6712696552276611, "best_so_far": 0.09763296693563461}
+{"call": 37856, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.32203209400177, "best_so_far": 0.09763296693563461}
+{"call": 37857, "smiles": "Cc1ccc(C(=O)NC2CCN(C(=O)C(C)C)CC2)s1", "score": -1.0586464405059814, "best_so_far": 0.09763296693563461}
+{"call": 37858, "smiles": "Cc1cccc(CNC(=O)c2ccc3c(c2)OCCO3)c1", "score": -1.3905173540115356, "best_so_far": 0.09763296693563461}
+{"call": 37859, "smiles": "O=C(Nc1ccc(-c2ncco2)cc1)c1c[nH+]c2ccccn12", "score": -1.1675751209259033, "best_so_far": 0.09763296693563461}
+{"call": 37860, "smiles": "O=C(Nc1ccccc1[O-])[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0388821363449097, "best_so_far": 0.09763296693563461}
+{"call": 37861, "smiles": "O=C(C1CCOCC1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "score": -0.8577019572257996, "best_so_far": 0.09763296693563461}
+{"call": 37862, "smiles": "Nc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4695649147033691, "best_so_far": 0.09763296693563461}
+{"call": 37863, "smiles": "Cc1cccnc1NC(=O)N1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.0804338455200195, "best_so_far": 0.09763296693563461}
+{"call": 37864, "smiles": "Cn1cc(NC(=O)c2ccoc2-c2ccc(F)cc2)cn1", "score": -1.1551477909088135, "best_so_far": 0.09763296693563461}
+{"call": 37865, "smiles": "Cc1ccc(CNC2CCCN(C(=O)C(C)(C)C)C2)cc1", "score": -1.2526578903198242, "best_so_far": 0.09763296693563461}
+{"call": 37866, "smiles": "C[C@](O)(CNC(=O)Cc1ccc([O-])cc1)c1ccccc1", "score": -1.5802183151245117, "best_so_far": 0.09763296693563461}
+{"call": 37867, "smiles": "c1ccc(C[NH+]2CCC3(CC2)CC[NH+](Cc2ccccn2)C3)cc1", "score": -1.4855623245239258, "best_so_far": 0.09763296693563461}
+{"call": 37868, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0756604671478271, "best_so_far": 0.09763296693563461}
+{"call": 37869, "smiles": "O=C(CCc1ccc(Br)cc1)NCc1ccc(F)cc1F", "score": -1.030003309249878, "best_so_far": 0.09763296693563461}
+{"call": 37870, "smiles": "C[NH+]1CCC(NC(=O)C2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0044718980789185, "best_so_far": 0.09763296693563461}
+{"call": 37871, "smiles": "Cc1ccc(C(=O)NCc2ccc3nc(C)[nH]c3c2)cn1", "score": -0.9113206267356873, "best_so_far": 0.09763296693563461}
+{"call": 37872, "smiles": "CC1CC[NH+](CC(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1", "score": -1.5160058736801147, "best_so_far": 0.09763296693563461}
+{"call": 37873, "smiles": "Cc1ccc(CN=C(O)COc2ccc(CC#N)cc2)cc1", "score": -1.56803560256958, "best_so_far": 0.09763296693563461}
+{"call": 37874, "smiles": "Cn1cc(-c2ccc(NC(=O)Cn3cccn3)cc2)cn1", "score": -1.4067225456237793, "best_so_far": 0.09763296693563461}
+{"call": 37875, "smiles": "O=C(c1ccc(F)cc1)N1CCCC(Cc2ccccc2)CC1", "score": -1.306152582168579, "best_so_far": 0.09763296693563461}
+{"call": 37876, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccccc1N1CCOCC1", "score": -0.994307279586792, "best_so_far": 0.09763296693563461}
+{"call": 37877, "smiles": "C[NH+]1CCN(C(=O)NCc2cc3ccc(F)cc3o2)CC1", "score": -1.2412689924240112, "best_so_far": 0.09763296693563461}
+{"call": 37878, "smiles": "C[C@H](CC(=O)NCc1cccc(O)c1)c1ccc(Br)cc1", "score": -1.323204517364502, "best_so_far": 0.09763296693563461}
+{"call": 37879, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2952077388763428, "best_so_far": 0.09763296693563461}
+{"call": 37880, "smiles": "O=C(c1cccc(F)c1)N1CCC(S(=O)(=O)c2ccccc2)CC1", "score": -1.0984768867492676, "best_so_far": 0.09763296693563461}
+{"call": 37881, "smiles": "O=C1Cc2cc(CNC(O)=NCc3ccc(F)cc3)ccc2N1", "score": -1.1188167333602905, "best_so_far": 0.09763296693563461}
+{"call": 37882, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3O)CC2)cc1", "score": -1.199507236480713, "best_so_far": 0.09763296693563461}
+{"call": 37883, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3960861563682556, "best_so_far": 0.09763296693563461}
+{"call": 37884, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2n1", "score": -0.5248972177505493, "best_so_far": 0.09763296693563461}
+{"call": 37885, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172223806381226, "best_so_far": 0.09763296693563461}
+{"call": 37886, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(C)cc2)cc1", "score": -1.527381181716919, "best_so_far": 0.09763296693563461}
+{"call": 37887, "smiles": "Cn1nnnc1-c1ccc(NC(=O)c2ccc(O)cc2Cl)cc1", "score": -0.631015419960022, "best_so_far": 0.09763296693563461}
+{"call": 37888, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0735137462615967, "best_so_far": 0.09763296693563461}
+{"call": 37889, "smiles": "Cc1ncsc1NC(=O)N1CCC[C@@H]1c1ccc(Cl)cc1", "score": -0.7937834858894348, "best_so_far": 0.09763296693563461}
+{"call": 37890, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0110607147216797, "best_so_far": 0.09763296693563461}
+{"call": 37891, "smiles": "O=C(c1ccc(F)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -1.0206267833709717, "best_so_far": 0.09763296693563461}
+{"call": 37892, "smiles": "O=CN1CCN(c2ccccc2)CC1", "score": -1.803018569946289, "best_so_far": 0.09763296693563461}
+{"call": 37893, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.7876971364021301, "best_so_far": 0.09763296693563461}
+{"call": 37894, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.02802574634552, "best_so_far": 0.09763296693563461}
+{"call": 37895, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3O)CC2)cc1", "score": -1.2130072116851807, "best_so_far": 0.09763296693563461}
+{"call": 37896, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(O)c1", "score": -1.2151519060134888, "best_so_far": 0.09763296693563461}
+{"call": 37897, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "score": -1.09261953830719, "best_so_far": 0.09763296693563461}
+{"call": 37898, "smiles": "O=C(NCc1ccc(F)cc1)c1csc2ccc(F)cc12", "score": -0.890718936920166, "best_so_far": 0.09763296693563461}
+{"call": 37899, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2o1", "score": -1.1970646381378174, "best_so_far": 0.09763296693563461}
+{"call": 37900, "smiles": "O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(Cl)cc1", "score": -0.8010460734367371, "best_so_far": 0.09763296693563461}
+{"call": 37901, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(Br)cc2o1", "score": -1.1249513626098633, "best_so_far": 0.09763296693563461}
+{"call": 37902, "smiles": "O=C(Nc1ccccc1N1CCOCC1)C1CC(F)(F)C1", "score": -1.2176905870437622, "best_so_far": 0.09763296693563461}
+{"call": 37903, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.210054874420166, "best_so_far": 0.09763296693563461}
+{"call": 37904, "smiles": "C[NH+]1CCN(c2ccccc2NC(=O)c2ccccc2Cl)CC1", "score": -1.0630974769592285, "best_so_far": 0.09763296693563461}
+{"call": 37905, "smiles": "C[C@@H]1CCCC[NH+]1CC(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.4093436002731323, "best_so_far": 0.09763296693563461}
+{"call": 37906, "smiles": "Cc1cc(C(=O)Nc2ncn(-c3ccc(F)cc3)n2)cs1", "score": -0.9207427501678467, "best_so_far": 0.09763296693563461}
+{"call": 37907, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)s1", "score": -1.0504816770553589, "best_so_far": 0.09763296693563461}
+{"call": 37908, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.017099380493164, "best_so_far": 0.09763296693563461}
+{"call": 37909, "smiles": "Cc1ccc(NC(=O)C[NH+]2CCC(C(=O)[O-])CC2)cc1", "score": -1.5334692001342773, "best_so_far": 0.09763296693563461}
+{"call": 37910, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.0600894689559937, "best_so_far": 0.09763296693563461}
+{"call": 37911, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8757140636444092, "best_so_far": 0.09763296693563461}
+{"call": 37912, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)nc1", "score": -1.1070888042449951, "best_so_far": 0.09763296693563461}
+{"call": 37913, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.1404045820236206, "best_so_far": 0.09763296693563461}
+{"call": 37914, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(O)c4ccccc34)CC2)cc1", "score": -0.6792675852775574, "best_so_far": 0.09763296693563461}
+{"call": 37915, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6181516051292419, "best_so_far": 0.09763296693563461}
+{"call": 37916, "smiles": "O=C(c1cccc2cc(F)cnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4433249533176422, "best_so_far": 0.09763296693563461}
+{"call": 37917, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5903988480567932, "best_so_far": 0.09763296693563461}
+{"call": 37918, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.1367759704589844, "best_so_far": 0.09763296693563461}
+{"call": 37919, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.2032363414764404, "best_so_far": 0.09763296693563461}
+{"call": 37920, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1", "score": -0.6664987206459045, "best_so_far": 0.09763296693563461}
+{"call": 37921, "smiles": "[NH2+]c1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.036473274230957, "best_so_far": 0.09763296693563461}
+{"call": 37922, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9744074940681458, "best_so_far": 0.09763296693563461}
+{"call": 37923, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(O)cc1", "score": -1.4033366441726685, "best_so_far": 0.09763296693563461}
+{"call": 37924, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2805594205856323, "best_so_far": 0.09763296693563461}
+{"call": 37925, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1cccc(O)c1", "score": -1.4243569374084473, "best_so_far": 0.09763296693563461}
+{"call": 37926, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1C", "score": -0.7866203188896179, "best_so_far": 0.09763296693563461}
+{"call": 37927, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.72890704870224, "best_so_far": 0.09763296693563461}
+{"call": 37928, "smiles": "Nc1ccc(N2CCN(C(=O)Cc3cc(F)cc(F)c3)CC2)cc1", "score": -0.780246913433075, "best_so_far": 0.09763296693563461}
+{"call": 37929, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8206998109817505, "best_so_far": 0.09763296693563461}
+{"call": 37930, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(F)cn1", "score": -0.9069117307662964, "best_so_far": 0.09763296693563461}
+{"call": 37931, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "score": -1.1252615451812744, "best_so_far": 0.09763296693563461}
+{"call": 37932, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -0.9992970824241638, "best_so_far": 0.09763296693563461}
+{"call": 37933, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(I)cc1", "score": -1.2430468797683716, "best_so_far": 0.09763296693563461}
+{"call": 37934, "smiles": "O=C(NCc1ccc2c(c1)CCN2)c1ccc(O)cc1Cl", "score": -0.9431514143943787, "best_so_far": 0.09763296693563461}
+{"call": 37935, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)nc1", "score": -1.3362561464309692, "best_so_far": 0.09763296693563461}
+{"call": 37936, "smiles": "O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(I)cc1", "score": -0.6714686155319214, "best_so_far": 0.09763296693563461}
+{"call": 37937, "smiles": "O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(F)cc1", "score": -0.7960341572761536, "best_so_far": 0.09763296693563461}
+{"call": 37938, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.277440071105957, "best_so_far": 0.09763296693563461}
+{"call": 37939, "smiles": "C[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(Cl)cc1F", "score": -0.8183942437171936, "best_so_far": 0.09763296693563461}
+{"call": 37940, "smiles": "O=C(Nc1ccccc1F)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0327411890029907, "best_so_far": 0.09763296693563461}
+{"call": 37941, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)nc2)cc1", "score": -1.3536370992660522, "best_so_far": 0.09763296693563461}
+{"call": 37942, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1", "score": -1.3875128030776978, "best_so_far": 0.09763296693563461}
+{"call": 37943, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2cc(Br)ccc2[nH]1", "score": -1.0437135696411133, "best_so_far": 0.09763296693563461}
+{"call": 37944, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2[nH]1", "score": -0.8801462054252625, "best_so_far": 0.09763296693563461}
+{"call": 37945, "smiles": "Cc1ccc(CNC(=O)c2cc3ccccc3s2)cc1O", "score": -1.0712970495224, "best_so_far": 0.09763296693563461}
+{"call": 37946, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.5724830627441406, "best_so_far": 0.09763296693563461}
+{"call": 37947, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5272568464279175, "best_so_far": 0.09763296693563461}
+{"call": 37948, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.574424147605896, "best_so_far": 0.09763296693563461}
+{"call": 37949, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.455534428358078, "best_so_far": 0.09763296693563461}
+{"call": 37950, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5196831822395325, "best_so_far": 0.09763296693563461}
+{"call": 37951, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3959816098213196, "best_so_far": 0.09763296693563461}
+{"call": 37952, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.690647542476654, "best_so_far": 0.09763296693563461}
+{"call": 37953, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5295030474662781, "best_so_far": 0.09763296693563461}
+{"call": 37954, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5541679859161377, "best_so_far": 0.09763296693563461}
+{"call": 37955, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584798216819763, "best_so_far": 0.09763296693563461}
+{"call": 37956, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5553500652313232, "best_so_far": 0.09763296693563461}
+{"call": 37957, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084725856781006, "best_so_far": 0.09763296693563461}
+{"call": 37958, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "score": -0.7748605012893677, "best_so_far": 0.09763296693563461}
+{"call": 37959, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)s1", "score": -0.8406637907028198, "best_so_far": 0.09763296693563461}
+{"call": 37960, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)s1", "score": -0.9771087765693665, "best_so_far": 0.09763296693563461}
+{"call": 37961, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1", "score": -0.6433377265930176, "best_so_far": 0.09763296693563461}
+{"call": 37962, "smiles": "O=C(NCc1cc2ccc(F)cc2[nH]1)c1ccc(F)cc1", "score": -1.0241680145263672, "best_so_far": 0.09763296693563461}
+{"call": 37963, "smiles": "O=C(NCc1cc2ccc(Br)cc2[nH]1)c1ccc(O)cc1", "score": -1.16572105884552, "best_so_far": 0.09763296693563461}
+{"call": 37964, "smiles": "O=C(NCc1cn2ccc(Cl)cc2[nH+]1)c1ccc(Br)cc1", "score": -0.92802494764328, "best_so_far": 0.09763296693563461}
+{"call": 37965, "smiles": "O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(F)cc1", "score": -0.8665629029273987, "best_so_far": 0.09763296693563461}
+{"call": 37966, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5334572792053223, "best_so_far": 0.09763296693563461}
+{"call": 37967, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3441264033317566, "best_so_far": 0.09763296693563461}
+{"call": 37968, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5995191931724548, "best_so_far": 0.09763296693563461}
+{"call": 37969, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7643512487411499, "best_so_far": 0.09763296693563461}
+{"call": 37970, "smiles": "O=C(Cc1ccc(F)c(O)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8475088477134705, "best_so_far": 0.09763296693563461}
+{"call": 37971, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289226055145264, "best_so_far": 0.09763296693563461}
+{"call": 37972, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274182438850403, "best_so_far": 0.09763296693563461}
+{"call": 37973, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7948597073554993, "best_so_far": 0.09763296693563461}
+{"call": 37974, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274227142333984, "best_so_far": 0.09763296693563461}
+{"call": 37975, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(O)c(Cl)c3)CC2)cc1", "score": -0.9424698352813721, "best_so_far": 0.09763296693563461}
+{"call": 37976, "smiles": "O=C(CC1CCc2ccccc2C1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7135897874832153, "best_so_far": 0.09763296693563461}
+{"call": 37977, "smiles": "Nc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.7441174983978271, "best_so_far": 0.09763296693563461}
+{"call": 37978, "smiles": "Cc1ccc(S)cc1NC(=O)c1cccc(-c2ccccc2)c1", "score": -1.0994364023208618, "best_so_far": 0.09763296693563461}
+{"call": 37979, "smiles": "Fc1ccc(OCCn2c(S)nnc2-c2ccccc2)cc1", "score": -1.2211920022964478, "best_so_far": 0.09763296693563461}
+{"call": 37980, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCN(c3cccc(F)c3)C2)C1", "score": -1.151632308959961, "best_so_far": 0.09763296693563461}
+{"call": 37981, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.3749961853027344, "best_so_far": 0.09763296693563461}
+{"call": 37982, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9341337084770203, "best_so_far": 0.09763296693563461}
+{"call": 37983, "smiles": "COc1cccc(CNC(=O)c2ccc(Br)o2)c1", "score": -1.5191521644592285, "best_so_far": 0.09763296693563461}
+{"call": 37984, "smiles": "O=C(NCc1ccccc1)Nc1ccc(I)cc1", "score": -1.5727431774139404, "best_so_far": 0.09763296693563461}
+{"call": 37985, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1248164176940918, "best_so_far": 0.09763296693563461}
+{"call": 37986, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(C)c1", "score": -1.104050874710083, "best_so_far": 0.09763296693563461}
+{"call": 37987, "smiles": "O=C(N[C@@H]1CN(c2ccccc2)CC1=O)c1ccc(Cl)cc1", "score": -1.125013828277588, "best_so_far": 0.09763296693563461}
+{"call": 37988, "smiles": "O=C(c1ccccc1)N1CCC(Oc2ccc(Cl)cc2Cl)CC1", "score": -0.9451895356178284, "best_so_far": 0.09763296693563461}
+{"call": 37989, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccns2)CC1", "score": -1.0541374683380127, "best_so_far": 0.09763296693563461}
+{"call": 37990, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2cccc(Cl)c2)n[nH]1", "score": -0.8911869525909424, "best_so_far": 0.09763296693563461}
+{"call": 37991, "smiles": "CC(C)(C)C[C@H]1CCCN1C(=O)N[C@H]1CC12CCC2", "score": -1.3413845300674438, "best_so_far": 0.09763296693563461}
+{"call": 37992, "smiles": "NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1", "score": -1.4262980222702026, "best_so_far": 0.09763296693563461}
+{"call": 37993, "smiles": "Clc1ccc(COc2ccc(-c3ccccc3)cc2)cc1Cl", "score": -1.224975824356079, "best_so_far": 0.09763296693563461}
+{"call": 37994, "smiles": "Nc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9702838659286499, "best_so_far": 0.09763296693563461}
+{"call": 37995, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3[NH3+])CC2)cc1", "score": -1.1712327003479004, "best_so_far": 0.09763296693563461}
+{"call": 37996, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5209304094314575, "best_so_far": 0.09763296693563461}
+{"call": 37997, "smiles": "O=C(Cn1ccc2cc(Cl)ccc21)NCCCC1CCOCC1", "score": -1.2188056707382202, "best_so_far": 0.09763296693563461}
+{"call": 37998, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.1194876432418823, "best_so_far": 0.09763296693563461}
+{"call": 37999, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5123099684715271, "best_so_far": 0.09763296693563461}
+{"call": 38000, "smiles": "O=C(Nc1cccc(F)c1)N1CCC(c2ccccc2F)CC1", "score": -0.9629970192909241, "best_so_far": 0.09763296693563461}
+{"call": 38001, "smiles": "C[C@@H]1CCC[C@@H](C(=O)N2CCN(C(=O)c3ccsc3)CC2)C1", "score": -1.061737298965454, "best_so_far": 0.09763296693563461}
+{"call": 38002, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.253175139427185, "best_so_far": 0.09763296693563461}
+{"call": 38003, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.3309659957885742, "best_so_far": 0.09763296693563461}
+{"call": 38004, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)cc1", "score": -1.3066259622573853, "best_so_far": 0.09763296693563461}
+{"call": 38005, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.8750826716423035, "best_so_far": 0.09763296693563461}
+{"call": 38006, "smiles": "Cc1cccc(C(=O)N2CCN([C@H](C)c3ccccc3)CC2)c1", "score": -1.2767612934112549, "best_so_far": 0.09763296693563461}
+{"call": 38007, "smiles": "CC1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccccc2)CC1", "score": -1.1594172716140747, "best_so_far": 0.09763296693563461}
+{"call": 38008, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ncc2F)cc1", "score": -0.9994528293609619, "best_so_far": 0.09763296693563461}
+{"call": 38009, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0097243785858154, "best_so_far": 0.09763296693563461}
+{"call": 38010, "smiles": "Cc1ccccc1OC1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.2460075616836548, "best_so_far": 0.09763296693563461}
+{"call": 38011, "smiles": "O=C1CN(C(=O)Nc2cccc(N3CCCCC3)c2)CCN1", "score": -1.3307830095291138, "best_so_far": 0.09763296693563461}
+{"call": 38012, "smiles": "Cc1ccc(F)c(NC(=O)c2cccc(N3CCCCC3)c2)c1", "score": -1.0263750553131104, "best_so_far": 0.09763296693563461}
+{"call": 38013, "smiles": "Cn1ccc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)n1", "score": -1.09693443775177, "best_so_far": 0.09763296693563461}
+{"call": 38014, "smiles": "Nc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.3680771589279175, "best_so_far": 0.09763296693563461}
+{"call": 38015, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9418430328369141, "best_so_far": 0.09763296693563461}
+{"call": 38016, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8258848190307617, "best_so_far": 0.09763296693563461}
+{"call": 38017, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "score": -0.7192485332489014, "best_so_far": 0.09763296693563461}
+{"call": 38018, "smiles": "Cc1nc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)co1", "score": -0.8601248264312744, "best_so_far": 0.09763296693563461}
+{"call": 38019, "smiles": "O=C(Nc1ncc(-c2ccccc2)s1)c1ccc2c(c1)C=N2", "score": -1.0427755117416382, "best_so_far": 0.09763296693563461}
+{"call": 38020, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n[nH]1", "score": -0.8419905304908752, "best_so_far": 0.09763296693563461}
+{"call": 38021, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1", "score": -0.8645436763763428, "best_so_far": 0.09763296693563461}
+{"call": 38022, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1Cl", "score": -1.009986162185669, "best_so_far": 0.09763296693563461}
+{"call": 38023, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1cccc(Cl)c1", "score": -0.9634603261947632, "best_so_far": 0.09763296693563461}
+{"call": 38024, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9045214056968689, "best_so_far": 0.09763296693563461}
+{"call": 38025, "smiles": "O=C(c1ccc(Cl)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9758830070495605, "best_so_far": 0.09763296693563461}
+{"call": 38026, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.3329882621765137, "best_so_far": 0.09763296693563461}
+{"call": 38027, "smiles": "c1ccc(-c2noc(CN3CCC(c4ccccc4)CC3)n2)cc1", "score": -1.2232176065444946, "best_so_far": 0.09763296693563461}
+{"call": 38028, "smiles": "O=C(c1ccc(Cl)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.0720536708831787, "best_so_far": 0.09763296693563461}
+{"call": 38029, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9200970530509949, "best_so_far": 0.09763296693563461}
+{"call": 38030, "smiles": "O=C(C(O)=Nc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1", "score": -1.266825556755066, "best_so_far": 0.09763296693563461}
+{"call": 38031, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1Cl", "score": -0.9760931730270386, "best_so_far": 0.09763296693563461}
+{"call": 38032, "smiles": "O=C(c1ccc(Cl)cc1Br)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.8895650506019592, "best_so_far": 0.09763296693563461}
+{"call": 38033, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9490824341773987, "best_so_far": 0.09763296693563461}
+{"call": 38034, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.523849368095398, "best_so_far": 0.09763296693563461}
+{"call": 38035, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.3807023763656616, "best_so_far": 0.09763296693563461}
+{"call": 38036, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023240089416504, "best_so_far": 0.09763296693563461}
+{"call": 38037, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1", "score": -0.9701993465423584, "best_so_far": 0.09763296693563461}
+{"call": 38038, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCCC2)C1)c1c[nH]c2ccccc12", "score": -1.168747067451477, "best_so_far": 0.09763296693563461}
+{"call": 38039, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8295593857765198, "best_so_far": 0.09763296693563461}
+{"call": 38040, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0290367603302002, "best_so_far": 0.09763296693563461}
+{"call": 38041, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40859493613243103, "best_so_far": 0.09763296693563461}
+{"call": 38042, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6267632842063904, "best_so_far": 0.09763296693563461}
+{"call": 38043, "smiles": "O=C(c1cc2ccccc2nc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5409880876541138, "best_so_far": 0.09763296693563461}
+{"call": 38044, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8992404341697693, "best_so_far": 0.09763296693563461}
+{"call": 38045, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)c1", "score": -0.8560658097267151, "best_so_far": 0.09763296693563461}
+{"call": 38046, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(I)cc3)ns2)no1", "score": -0.819002091884613, "best_so_far": 0.09763296693563461}
+{"call": 38047, "smiles": "O=C(Nc1nc(-c2ccccc2)ns1)c1c[nH]c2ncccc12", "score": -0.7482614517211914, "best_so_far": 0.09763296693563461}
+{"call": 38048, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)[nH]1", "score": -0.7751981019973755, "best_so_far": 0.09763296693563461}
+{"call": 38049, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8981701731681824, "best_so_far": 0.09763296693563461}
+{"call": 38050, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(Cl)c1", "score": -0.9621750116348267, "best_so_far": 0.09763296693563461}
+{"call": 38051, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)cc2)[C@H](c2ccc(F)cc2)[C@H](C)O1", "score": -0.7838935256004333, "best_so_far": 0.09763296693563461}
+{"call": 38052, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCOC4(CC[NH2+]CC4)C3)cc2)cc1", "score": -1.1557986736297607, "best_so_far": 0.09763296693563461}
+{"call": 38053, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3O)CC2)cc1", "score": -1.2687495946884155, "best_so_far": 0.09763296693563461}
+{"call": 38054, "smiles": "Cc1cccnc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -0.9314475059509277, "best_so_far": 0.09763296693563461}
+{"call": 38055, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -0.9722987413406372, "best_so_far": 0.09763296693563461}
+{"call": 38056, "smiles": "CC(=O)CN1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.5618550777435303, "best_so_far": 0.09763296693563461}
+{"call": 38057, "smiles": "Cn1ncc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1", "score": -0.7582544684410095, "best_so_far": 0.09763296693563461}
+{"call": 38058, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)no1", "score": -0.9446451663970947, "best_so_far": 0.09763296693563461}
+{"call": 38059, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1", "score": -0.8840413689613342, "best_so_far": 0.09763296693563461}
+{"call": 38060, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)s1", "score": -0.7803162932395935, "best_so_far": 0.09763296693563461}
+{"call": 38061, "smiles": "Cn1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cn1", "score": -0.8331816792488098, "best_so_far": 0.09763296693563461}
+{"call": 38062, "smiles": "O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1cnccc1S", "score": -0.47726690769195557, "best_so_far": 0.09763296693563461}
+{"call": 38063, "smiles": "Cc1nc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cs1", "score": -0.6361104249954224, "best_so_far": 0.09763296693563461}
+{"call": 38064, "smiles": "Cc1ccccc1-c1csc(NC(=O)c2ccc(Cl)c(F)c2)n1", "score": -0.5414172410964966, "best_so_far": 0.09763296693563461}
+{"call": 38065, "smiles": "O=C(c1ccc(Br)cc1)N1CCNCC1", "score": -1.5793817043304443, "best_so_far": 0.09763296693563461}
+{"call": 38066, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5226823091506958, "best_so_far": 0.09763296693563461}
+{"call": 38067, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2)cc1", "score": -1.0546029806137085, "best_so_far": 0.09763296693563461}
+{"call": 38068, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.541833758354187, "best_so_far": 0.09763296693563461}
+{"call": 38069, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.2681461572647095, "best_so_far": 0.09763296693563461}
+{"call": 38070, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1", "score": -1.1175581216812134, "best_so_far": 0.09763296693563461}
+{"call": 38071, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.874162495136261, "best_so_far": 0.09763296693563461}
+{"call": 38072, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1876227855682373, "best_so_far": 0.09763296693563461}
+{"call": 38073, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CNC4=O)CC2)cc1", "score": -0.702159583568573, "best_so_far": 0.09763296693563461}
+{"call": 38074, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3930496275424957, "best_so_far": 0.09763296693563461}
+{"call": 38075, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.9348141551017761, "best_so_far": 0.09763296693563461}
+{"call": 38076, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273619890213013, "best_so_far": 0.09763296693563461}
+{"call": 38077, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)o1", "score": -1.0226454734802246, "best_so_far": 0.09763296693563461}
+{"call": 38078, "smiles": "Cc1n[nH]cc1C(=O)Nc1nc(-c2ccc(F)cc2)cs1", "score": -0.7882888317108154, "best_so_far": 0.09763296693563461}
+{"call": 38079, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)s1", "score": -0.8756171464920044, "best_so_far": 0.09763296693563461}
+{"call": 38080, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1", "score": -0.8840261101722717, "best_so_far": 0.09763296693563461}
+{"call": 38081, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4522353708744049, "best_so_far": 0.09763296693563461}
+{"call": 38082, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842322111129761, "best_so_far": 0.09763296693563461}
+{"call": 38083, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)cc2c1", "score": -0.46828722953796387, "best_so_far": 0.09763296693563461}
+{"call": 38084, "smiles": "O=C(c1ccc2nc(Br)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3723278343677521, "best_so_far": 0.09763296693563461}
+{"call": 38085, "smiles": "O=C(c1cc2ccccc2nc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5419607162475586, "best_so_far": 0.09763296693563461}
+{"call": 38086, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36571410298347473, "best_so_far": 0.09763296693563461}
+{"call": 38087, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3460559546947479, "best_so_far": 0.09763296693563461}
+{"call": 38088, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4c3)CC2)cc1", "score": -0.6631584763526917, "best_so_far": 0.09763296693563461}
+{"call": 38089, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccccc3F)cs2)cc1C", "score": -0.6802026629447937, "best_so_far": 0.09763296693563461}
+{"call": 38090, "smiles": "O=C(Nc1nc(-c2ccccc2Cl)cs1)c1cc(F)ccc1O", "score": -0.5906609296798706, "best_so_far": 0.09763296693563461}
+{"call": 38091, "smiles": "O=C(Nc1nc(-c2ccccc2F)cs1)c1cc(Cl)ccc1F", "score": -0.475698858499527, "best_so_far": 0.09763296693563461}
+{"call": 38092, "smiles": "Cc1ccccc1-c1csc(NC(=O)c2ccc(F)cc2O)n1", "score": -0.7268507480621338, "best_so_far": 0.09763296693563461}
+{"call": 38093, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5238587856292725, "best_so_far": 0.09763296693563461}
+{"call": 38094, "smiles": "O=C(c1cc([O-])c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5084930062294006, "best_so_far": 0.09763296693563461}
+{"call": 38095, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8282565474510193, "best_so_far": 0.09763296693563461}
+{"call": 38096, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "score": -0.5904326438903809, "best_so_far": 0.09763296693563461}
+{"call": 38097, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7683705687522888, "best_so_far": 0.09763296693563461}
+{"call": 38098, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7650500535964966, "best_so_far": 0.09763296693563461}
+{"call": 38099, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7708473205566406, "best_so_far": 0.09763296693563461}
+{"call": 38100, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.9182814955711365, "best_so_far": 0.09763296693563461}
+{"call": 38101, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)no1", "score": -0.9429409503936768, "best_so_far": 0.09763296693563461}
+{"call": 38102, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)[nH]1", "score": -0.940804660320282, "best_so_far": 0.09763296693563461}
+{"call": 38103, "smiles": "Cc1nc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)co1", "score": -0.9250613451004028, "best_so_far": 0.09763296693563461}
+{"call": 38104, "smiles": "Cc1ncoc1C(=O)Nc1nc(-c2ccc(F)cc2)cs1", "score": -0.8801130056381226, "best_so_far": 0.09763296693563461}
+{"call": 38105, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@H]2c2ccccc2)c(Br)c1", "score": -1.054024338722229, "best_so_far": 0.09763296693563461}
+{"call": 38106, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.021315574645996, "best_so_far": 0.09763296693563461}
+{"call": 38107, "smiles": "CC1(C)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.0407073497772217, "best_so_far": 0.09763296693563461}
+{"call": 38108, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2N)cc1", "score": -0.999769389629364, "best_so_far": 0.09763296693563461}
+{"call": 38109, "smiles": "O=C(Nc1ccc(Br)cc1)[C@@H]1CCC[NH+](CC(F)(F)F)C1", "score": -0.9695297479629517, "best_so_far": 0.09763296693563461}
+{"call": 38110, "smiles": "O=C(N[C@@H]1CC12CCCCC2)N1CCCC[C@H]1c1ccccc1", "score": -1.2947279214859009, "best_so_far": 0.09763296693563461}
+{"call": 38111, "smiles": "CC(=O)NC(C)(C)C(=O)O[C@@H]1CCc2ccccc2C1", "score": -1.4440737962722778, "best_so_far": 0.09763296693563461}
+{"call": 38112, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.194227933883667, "best_so_far": 0.09763296693563461}
+{"call": 38113, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccc2)cc1", "score": -1.5248879194259644, "best_so_far": 0.09763296693563461}
+{"call": 38114, "smiles": "COc1ccc(CNC2CCN(C)CC2)cc1OC", "score": -1.5637415647506714, "best_so_far": 0.09763296693563461}
+{"call": 38115, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0754303932189941, "best_so_far": 0.09763296693563461}
+{"call": 38116, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccccc1N1CCOCC1", "score": -0.9603461623191833, "best_so_far": 0.09763296693563461}
+{"call": 38117, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(Cl)c1", "score": -0.979682981967926, "best_so_far": 0.09763296693563461}
+{"call": 38118, "smiles": "c1ccc(-c2ccc(CNCc3cccs3)s2)cc1", "score": -1.5523617267608643, "best_so_far": 0.09763296693563461}
+{"call": 38119, "smiles": "CCCCc1ccc(C(=O)NCc2ccccc2)cc1", "score": -1.6197601556777954, "best_so_far": 0.09763296693563461}
+{"call": 38120, "smiles": "O=C1[C@H](Nc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.3283179998397827, "best_so_far": 0.09763296693563461}
+{"call": 38121, "smiles": "C[C@@H](NC(=O)C(C)(C)c1ccccc1)c1ccc(Br)cc1", "score": -1.1634665727615356, "best_so_far": 0.09763296693563461}
+{"call": 38122, "smiles": "Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(F)cc2)cc1", "score": -1.4882010221481323, "best_so_far": 0.09763296693563461}
+{"call": 38123, "smiles": "CC(C)(C)CC(=O)N1CC[NH+](C2CCN(CC(=O)[O-])CC2)CC1", "score": -1.0970847606658936, "best_so_far": 0.09763296693563461}
+{"call": 38124, "smiles": "OC1(c2ccc(F)cc2)CCC(NCc2ccccc2)CC1", "score": -1.506406545639038, "best_so_far": 0.09763296693563461}
+{"call": 38125, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0029278993606567, "best_so_far": 0.09763296693563461}
+{"call": 38126, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3Cl)cc2)CC1", "score": -0.8398033976554871, "best_so_far": 0.09763296693563461}
+{"call": 38127, "smiles": "C[C@H]1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "score": -1.1390184164047241, "best_so_far": 0.09763296693563461}
+{"call": 38128, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.1093724966049194, "best_so_far": 0.09763296693563461}
+{"call": 38129, "smiles": "[NH3+][C@@H](CC(=O)NCc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.1876517534255981, "best_so_far": 0.09763296693563461}
+{"call": 38130, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cn3)cc2o1", "score": -0.8701334595680237, "best_so_far": 0.09763296693563461}
+{"call": 38131, "smiles": "Cc1ccc2ccc(C3CCN(C(=O)c4ccc(N)cc4)CC3)nc2c1", "score": -0.5413543581962585, "best_so_far": 0.09763296693563461}
+{"call": 38132, "smiles": "Cc1ccc(-c2ccc(NC(=O)[C@@H]3CCCC[NH+]3C)cc2)cc1", "score": -1.1465518474578857, "best_so_far": 0.09763296693563461}
+{"call": 38133, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1776894330978394, "best_so_far": 0.09763296693563461}
+{"call": 38134, "smiles": "Cc1ccc(C(=O)N2CCC3(CC2)CCN(c2ccccc2)C3)c(F)c1", "score": -0.8670169115066528, "best_so_far": 0.09763296693563461}
+{"call": 38135, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8278862833976746, "best_so_far": 0.09763296693563461}
+{"call": 38136, "smiles": "Cc1ccccc1NC(=O)c1ccc(F)cc1", "score": -1.600440263748169, "best_so_far": 0.09763296693563461}
+{"call": 38137, "smiles": "O=C([O-])C1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8966116309165955, "best_so_far": 0.09763296693563461}
+{"call": 38138, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.6825134754180908, "best_so_far": 0.09763296693563461}
+{"call": 38139, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.6983784437179565, "best_so_far": 0.09763296693563461}
+{"call": 38140, "smiles": "[NH3+]CC1CCN(C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1", "score": -1.024452567100525, "best_so_far": 0.09763296693563461}
+{"call": 38141, "smiles": "C[C@H](CC(=O)NCc1ccc(Cl)nc1)c1ccc(F)cc1", "score": -1.087815284729004, "best_so_far": 0.09763296693563461}
+{"call": 38142, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(F)nc1", "score": -1.2869505882263184, "best_so_far": 0.09763296693563461}
+{"call": 38143, "smiles": "O=C(CCCF)NC1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.5138899087905884, "best_so_far": 0.09763296693563461}
+{"call": 38144, "smiles": "CC(C)(C)C(=O)NCC(=O)Nc1ccc(Cl)cc1", "score": -1.4492729902267456, "best_so_far": 0.09763296693563461}
+{"call": 38145, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3Br)cc2)CC1", "score": -0.8188260793685913, "best_so_far": 0.09763296693563461}
+{"call": 38146, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.0474481582641602, "best_so_far": 0.09763296693563461}
+{"call": 38147, "smiles": "C[NH+]1CCN(C(=O)CNC(=O)c2cccc(Br)c2)CC1", "score": -1.2340341806411743, "best_so_far": 0.09763296693563461}
+{"call": 38148, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0981037616729736, "best_so_far": 0.09763296693563461}
+{"call": 38149, "smiles": "O=C(c1ccccc1)N1CCC2(CC1)CCN(c1ccc(O)cc1)CC2", "score": -1.1160043478012085, "best_so_far": 0.09763296693563461}
+{"call": 38150, "smiles": "CC[NH+]1CC[C@@]2(CCN(C(=O)Nc3ccc(Cl)cn3)C2)C1", "score": -1.1495760679244995, "best_so_far": 0.09763296693563461}
+{"call": 38151, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8148128390312195, "best_so_far": 0.09763296693563461}
+{"call": 38152, "smiles": "O=C(c1ccc(-c2ccc(F)cc2F)nc1)N1CCC2(CCCC2)CC1", "score": -0.5592033863067627, "best_so_far": 0.09763296693563461}
+{"call": 38153, "smiles": "C[C@@H]1CC(=O)N(c2ccccc2)C1", "score": -1.7940645217895508, "best_so_far": 0.09763296693563461}
+{"call": 38154, "smiles": "O=C(NCc1ccc(I)cc1)Nc1ccccn1", "score": -1.4915775060653687, "best_so_far": 0.09763296693563461}
+{"call": 38155, "smiles": "Cc1nc2c(o1)CCN(C(=O)NC[C@H]1CCC[NH+](C)C1)C2", "score": -0.9976212382316589, "best_so_far": 0.09763296693563461}
+{"call": 38156, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2o1", "score": -1.040587306022644, "best_so_far": 0.09763296693563461}
+{"call": 38157, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(C3CCOCC3)cc2)c1", "score": -1.163226842880249, "best_so_far": 0.09763296693563461}
+{"call": 38158, "smiles": "O=C(Nc1cncc(Cl)n1)N1CCC(c2ccccc2Cl)CC1", "score": -0.6292250752449036, "best_so_far": 0.09763296693563461}
+{"call": 38159, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.013747215270996, "best_so_far": 0.09763296693563461}
+{"call": 38160, "smiles": "O=C(Nc1ccccc1I)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8001977801322937, "best_so_far": 0.09763296693563461}
+{"call": 38161, "smiles": "CCCc1ccccc1C(=O)NCCC1CCOCC1", "score": -1.5934585332870483, "best_so_far": 0.09763296693563461}
+{"call": 38162, "smiles": "CCNC(=O)N[C@H]1CCC[C@@H]1c1ccc(Br)cc1", "score": -1.4371330738067627, "best_so_far": 0.09763296693563461}
+{"call": 38163, "smiles": "CCOC(=O)c1ccc(OC(=O)C(C)C)cc1", "score": -1.6635483503341675, "best_so_far": 0.09763296693563461}
+{"call": 38164, "smiles": "C[C@@H]1CN(C(=O)NCCc2ccc(F)c(Br)c2)CCCO1", "score": -1.130591869354248, "best_so_far": 0.09763296693563461}
+{"call": 38165, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(C)c1", "score": -1.0576517581939697, "best_so_far": 0.09763296693563461}
+{"call": 38166, "smiles": "CC1(C)CCCC(CN2CCN(Cc3ccccc3)CC2)C1", "score": -1.557911992073059, "best_so_far": 0.09763296693563461}
+{"call": 38167, "smiles": "O=C(Cc1ccccc1)N[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.4857782125473022, "best_so_far": 0.09763296693563461}
+{"call": 38168, "smiles": "c1ccc(-c2ccc(C[NH+]3CCC[C@H]3c3ccccc3)cc2)cc1", "score": -1.3557382822036743, "best_so_far": 0.09763296693563461}
+{"call": 38169, "smiles": "COC(=O)c1ccc(C(=O)N2CCC3(CCCC3)CC2)cc1", "score": -1.3820091485977173, "best_so_far": 0.09763296693563461}
+{"call": 38170, "smiles": "CNC(=O)c1ccc(C(=O)N2CCC3(CCCC3)CC2)cc1", "score": -1.301899790763855, "best_so_far": 0.09763296693563461}
+{"call": 38171, "smiles": "COC(=O)c1ccc(C(=O)N2CCC3(CCCC3)CC2)cc1", "score": -1.3820996284484863, "best_so_far": 0.09763296693563461}
+{"call": 38172, "smiles": "CCCCOc1ccc(C(=O)N2CCC3(CCCC3)CC2)cc1", "score": -1.4958969354629517, "best_so_far": 0.09763296693563461}
+{"call": 38173, "smiles": "Cc1ccccc1N1CCC[C@H](C(=O)Nc2ccc(Cl)cc2)C1", "score": -0.9748497009277344, "best_so_far": 0.09763296693563461}
+{"call": 38174, "smiles": "O=C(NC1CC(O)C1)N1CCC[C@@H](c2ccc(Br)cc2)C1", "score": -1.0862014293670654, "best_so_far": 0.09763296693563461}
+{"call": 38175, "smiles": "O=C1C[C@H](NC(=O)N2CCC(c3ccccc3)CC2)CCN1", "score": -1.2969368696212769, "best_so_far": 0.09763296693563461}
+{"call": 38176, "smiles": "C[NH+]1CCC[C@@H](NC(=O)N2CCC[C@H](c3ccccc3Cl)C2)C1", "score": -0.9942067265510559, "best_so_far": 0.09763296693563461}
+{"call": 38177, "smiles": "C[C@H]1CCc2cccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)c2O1", "score": -0.6350468993186951, "best_so_far": 0.09763296693563461}
+{"call": 38178, "smiles": "CS(=O)(=O)c1ccc(C2CCN(C(=O)c3ccccc3F)CC2)s1", "score": -0.8083186745643616, "best_so_far": 0.09763296693563461}
+{"call": 38179, "smiles": "O=C(c1cccc(F)c1)N1CCC(c2nc(O)c3ccccc3n2)CC1", "score": -0.43100979924201965, "best_so_far": 0.09763296693563461}
+{"call": 38180, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.5577502250671387, "best_so_far": 0.09763296693563461}
+{"call": 38181, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c1", "score": -0.812000036239624, "best_so_far": 0.09763296693563461}
+{"call": 38182, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4282153844833374, "best_so_far": 0.09763296693563461}
+{"call": 38183, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.292582392692566, "best_so_far": 0.09763296693563461}
+{"call": 38184, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.8558700680732727, "best_so_far": 0.09763296693563461}
+{"call": 38185, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8627223372459412, "best_so_far": 0.09763296693563461}
+{"call": 38186, "smiles": "Cc1ccc(F)cc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0119872093200684, "best_so_far": 0.09763296693563461}
+{"call": 38187, "smiles": "O=C(Nc1ccc(Cl)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.8940787315368652, "best_so_far": 0.09763296693563461}
+{"call": 38188, "smiles": "Nc1ccc(N2CCN(C(=O)Nc3ccccc3O)CC2)cc1", "score": -1.1303249597549438, "best_so_far": 0.09763296693563461}
+{"call": 38189, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8348045945167542, "best_so_far": 0.09763296693563461}
+{"call": 38190, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@H]1CC[NH+]2CCC[C@H]2C1", "score": -0.8181871771812439, "best_so_far": 0.09763296693563461}
+{"call": 38191, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8076647520065308, "best_so_far": 0.09763296693563461}
+{"call": 38192, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1csc(-c2ccccc2)n1", "score": -0.9403828978538513, "best_so_far": 0.09763296693563461}
+{"call": 38193, "smiles": "Cc1ccc(C(=O)NCC(=O)N2CC[NH+](C)CC2)cc1", "score": -1.460335612297058, "best_so_far": 0.09763296693563461}
+{"call": 38194, "smiles": "C[NH+]1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1", "score": -1.2258373498916626, "best_so_far": 0.09763296693563461}
+{"call": 38195, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "score": -1.0716124773025513, "best_so_far": 0.09763296693563461}
+{"call": 38196, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3F)cc2)CC1", "score": -1.0613775253295898, "best_so_far": 0.09763296693563461}
+{"call": 38197, "smiles": "O=C([O-])C1CCN(C(=O)c2ccn(-c3ccccc3)n2)CC1", "score": -1.1292182207107544, "best_so_far": 0.09763296693563461}
+{"call": 38198, "smiles": "O=C(O)C1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1", "score": -1.029510259628296, "best_so_far": 0.09763296693563461}
+{"call": 38199, "smiles": "O=C([O-])C1CCN(C(=O)c2ccn(-c3ccccc3)n2)CC1", "score": -1.135293960571289, "best_so_far": 0.09763296693563461}
+{"call": 38200, "smiles": "Cc1occc1C(=O)N1CCCCC1", "score": -1.7514621019363403, "best_so_far": 0.09763296693563461}
+{"call": 38201, "smiles": "Nc1ccc(C2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.3662951588630676, "best_so_far": 0.09763296693563461}
+{"call": 38202, "smiles": "O=C(c1cc2ccccc2c(O)n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5307214856147766, "best_so_far": 0.09763296693563461}
+{"call": 38203, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.5794084072113037, "best_so_far": 0.09763296693563461}
+{"call": 38204, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.42823857069015503, "best_so_far": 0.09763296693563461}
+{"call": 38205, "smiles": "Nc1cccc(C(=O)N2CCC(c3cc(F)c(F)c(F)c3)CC2)c1", "score": -0.37663447856903076, "best_so_far": 0.09763296693563461}
+{"call": 38206, "smiles": "Cc1cccc(C(=O)N2CCC(c3nc(O)c4ccccc4n3)CC2)c1", "score": -0.5121304392814636, "best_so_far": 0.09763296693563461}
+{"call": 38207, "smiles": "O=C(c1cccc(O)c1)N1CCC(c2nc(O)c3ccccc3n2)CC1", "score": -0.543621838092804, "best_so_far": 0.09763296693563461}
+{"call": 38208, "smiles": "O=C(c1cccc(F)c1)N1CCC(c2cc(Cl)c(O)c(Cl)c2)CC1", "score": -0.32007357478141785, "best_so_far": 0.09763296693563461}
+{"call": 38209, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.46343421936035156, "best_so_far": 0.09763296693563461}
+{"call": 38210, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5215122699737549, "best_so_far": 0.09763296693563461}
+{"call": 38211, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8635352253913879, "best_so_far": 0.09763296693563461}
+{"call": 38212, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc(C)c1O", "score": -0.5677220225334167, "best_so_far": 0.09763296693563461}
+{"call": 38213, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5145502090454102, "best_so_far": 0.09763296693563461}
+{"call": 38214, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3451470732688904, "best_so_far": 0.09763296693563461}
+{"call": 38215, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3000050187110901, "best_so_far": 0.09763296693563461}
+{"call": 38216, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2cccnc12", "score": -0.45000892877578735, "best_so_far": 0.09763296693563461}
+{"call": 38217, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8556002378463745, "best_so_far": 0.09763296693563461}
+{"call": 38218, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8735021948814392, "best_so_far": 0.09763296693563461}
+{"call": 38219, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8681290149688721, "best_so_far": 0.09763296693563461}
+{"call": 38220, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7802309989929199, "best_so_far": 0.09763296693563461}
+{"call": 38221, "smiles": "CS(=O)(=O)c1ccc(C2CCN(C(=O)c3ccccc3Br)CC2)s1", "score": -0.7279634475708008, "best_so_far": 0.09763296693563461}
+{"call": 38222, "smiles": "Cc1ccccc1C(=O)N1CCC(c2ccc3c(c2)CC(=O)N3)CC1", "score": -0.722123384475708, "best_so_far": 0.09763296693563461}
+{"call": 38223, "smiles": "Cc1ccccc1C(=O)N1CCC(c2ccc(S(N)(=O)=O)s2)CC1", "score": -0.8237389922142029, "best_so_far": 0.09763296693563461}
+{"call": 38224, "smiles": "N#CCc1cccc(C2CCN(C(=O)c3ccccc3Br)CC2)c1", "score": -0.8018707633018494, "best_so_far": 0.09763296693563461}
+{"call": 38225, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4cc(O)ccc4n3)CC2)cc1", "score": -0.6187016367912292, "best_so_far": 0.09763296693563461}
+{"call": 38226, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.8360676169395447, "best_so_far": 0.09763296693563461}
+{"call": 38227, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5390981435775757, "best_so_far": 0.09763296693563461}
+{"call": 38228, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.45823222398757935, "best_so_far": 0.09763296693563461}
+{"call": 38229, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7934850454330444, "best_so_far": 0.09763296693563461}
+{"call": 38230, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8684137463569641, "best_so_far": 0.09763296693563461}
+{"call": 38231, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8148283958435059, "best_so_far": 0.09763296693563461}
+{"call": 38232, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8051261305809021, "best_so_far": 0.09763296693563461}
+{"call": 38233, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1210227012634277, "best_so_far": 0.09763296693563461}
+{"call": 38234, "smiles": "O=C(NCc1cccc([N+](=O)[O-])c1)c1ccc([O-])cc1", "score": -1.5425013303756714, "best_so_far": 0.09763296693563461}
+{"call": 38235, "smiles": "Cc1cc(NCc2ccc(-c3ccccc3)nc2)ccc1O", "score": -1.241849422454834, "best_so_far": 0.09763296693563461}
+{"call": 38236, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2nc(O)[nH]c2c1", "score": -0.9949885010719299, "best_so_far": 0.09763296693563461}
+{"call": 38237, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.002112865447998, "best_so_far": 0.09763296693563461}
+{"call": 38238, "smiles": "CC(C)[C@H](C(=O)NCc1ccc(Cl)cc1)C1CCCCC1", "score": -1.1499316692352295, "best_so_far": 0.09763296693563461}
+{"call": 38239, "smiles": "C[C@@H](CCc1ccc(F)cc1)NC(=O)c1ccc(F)cc1", "score": -1.226656436920166, "best_so_far": 0.09763296693563461}
+{"call": 38240, "smiles": "Cc1ccc(NCc2ccc(F)cc2)c(-c2ccccc2)c1", "score": -1.2371643781661987, "best_so_far": 0.09763296693563461}
+{"call": 38241, "smiles": "CCC1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9459202289581299, "best_so_far": 0.09763296693563461}
+{"call": 38242, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4355732202529907, "best_so_far": 0.09763296693563461}
+{"call": 38243, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1cccc(Cl)c1)CC2", "score": -0.7666484713554382, "best_so_far": 0.09763296693563461}
+{"call": 38244, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3088895082473755, "best_so_far": 0.09763296693563461}
+{"call": 38245, "smiles": "CCC(N)=O", "score": -2.182677745819092, "best_so_far": 0.09763296693563461}
+{"call": 38246, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.183976411819458, "best_so_far": 0.09763296693563461}
+{"call": 38247, "smiles": "Fc1ccc(C[NH+]2CCC(Oc3ccc(F)cc3)CC2)cc1", "score": -1.365639328956604, "best_so_far": 0.09763296693563461}
+{"call": 38248, "smiles": "O=C(Nc1ncccc1F)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8582531809806824, "best_so_far": 0.09763296693563461}
+{"call": 38249, "smiles": "Cc1ccc(NC(=O)c2csc(-c3ccco3)n2)cc1C", "score": -1.0208122730255127, "best_so_far": 0.09763296693563461}
+{"call": 38250, "smiles": "Cc1cc(CC(=O)Nc2nc(-c3ccccc3)cs2)n[nH]1", "score": -1.2689067125320435, "best_so_far": 0.09763296693563461}
+{"call": 38251, "smiles": "O=C(c1ccc(F)cc1)N1CCC(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8128548264503479, "best_so_far": 0.09763296693563461}
+{"call": 38252, "smiles": "CC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(Cl)cc1", "score": -0.9300346970558167, "best_so_far": 0.09763296693563461}
+{"call": 38253, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.2576630115509033, "best_so_far": 0.09763296693563461}
+{"call": 38254, "smiles": "O=C(c1ccccc1[O-])N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0205395221710205, "best_so_far": 0.09763296693563461}
+{"call": 38255, "smiles": "O=C(Nc1ccc(F)nc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0521212816238403, "best_so_far": 0.09763296693563461}
+{"call": 38256, "smiles": "Cc1ccc(NC(=O)N2CCC3(CC2)C[NH+](C)C3)c2ncccc12", "score": -0.9100999236106873, "best_so_far": 0.09763296693563461}
+{"call": 38257, "smiles": "CN1CCN(c2ccc(NCc3ccccc3)cc2)C1=O", "score": -1.4318716526031494, "best_so_far": 0.09763296693563461}
+{"call": 38258, "smiles": "C[C@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(F)(F)F", "score": -0.6993499398231506, "best_so_far": 0.09763296693563461}
+{"call": 38259, "smiles": "Cc1ncoc1CNC(=O)C[NH+]1CCC2(CCCCC2)C1", "score": -1.5382720232009888, "best_so_far": 0.09763296693563461}
+{"call": 38260, "smiles": "C[C@H]1CCCCN1c1ccc(CNc2ccc(C#N)cn2)cc1", "score": -1.042279601097107, "best_so_far": 0.09763296693563461}
+{"call": 38261, "smiles": "O=C(N[C@H]1CCO[C@@H](C2CCCCC2)C1)c1ccc(F)cc1F", "score": -0.9893038272857666, "best_so_far": 0.09763296693563461}
+{"call": 38262, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.177953839302063, "best_so_far": 0.09763296693563461}
+{"call": 38263, "smiles": "Cc1ccc(CC(=O)NCc2cc3ccccc3[nH]2)cc1", "score": -1.4407224655151367, "best_so_far": 0.09763296693563461}
+{"call": 38264, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cc1", "score": -1.4672459363937378, "best_so_far": 0.09763296693563461}
+{"call": 38265, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5332744121551514, "best_so_far": 0.09763296693563461}
+{"call": 38266, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0876070261001587, "best_so_far": 0.09763296693563461}
+{"call": 38267, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8278436660766602, "best_so_far": 0.09763296693563461}
+{"call": 38268, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9480317234992981, "best_so_far": 0.09763296693563461}
+{"call": 38269, "smiles": "Cc1cccc(CNC(=O)c2nc3cc(Cl)ccc3o2)c1", "score": -1.0213978290557861, "best_so_far": 0.09763296693563461}
+{"call": 38270, "smiles": "O=C(Cn1ncc2ccccc21)NCc1ccc(Cl)cc1", "score": -1.1499606370925903, "best_so_far": 0.09763296693563461}
+{"call": 38271, "smiles": "O=C(CCCc1ccccc1)NCc1ccc(Cl)c(F)c1", "score": -1.3389581441879272, "best_so_far": 0.09763296693563461}
+{"call": 38272, "smiles": "O=C(Cc1ccc(F)cc1F)NCc1ccc(Br)cc1Br", "score": -0.6587594747543335, "best_so_far": 0.09763296693563461}
+{"call": 38273, "smiles": "Cc1ccc(-n2ncc(C(=O)N3CCc4cc(F)ccc4C3)c2C)cc1", "score": -0.4020327031612396, "best_so_far": 0.09763296693563461}
+{"call": 38274, "smiles": "Cc1ncccc1NC(=O)N1CCN(c2ccccc2Br)CC1", "score": -0.7969464063644409, "best_so_far": 0.09763296693563461}
+{"call": 38275, "smiles": "CC1CCN(C(=O)c2ccc(C(=O)N3CCCCC3)cc2)C1", "score": -1.298863172531128, "best_so_far": 0.09763296693563461}
+{"call": 38276, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(O)ccc4c3)CC2)cc1", "score": -0.6596507430076599, "best_so_far": 0.09763296693563461}
+{"call": 38277, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)on1", "score": -1.0984740257263184, "best_so_far": 0.09763296693563461}
+{"call": 38278, "smiles": "CC1(C)CCN1C(=O)N[C@@H]1CCO[C@@H]1c1cccc(Br)c1", "score": -1.048287272453308, "best_so_far": 0.09763296693563461}
+{"call": 38279, "smiles": "OC1CCC(CNc2ccccc2-c2ccc(F)cc2)CC1", "score": -1.235465407371521, "best_so_far": 0.09763296693563461}
+{"call": 38280, "smiles": "Cc1nc(-c2ccc(NC(=O)C(=O)N(C)C)cc2)no1", "score": -1.1771008968353271, "best_so_far": 0.09763296693563461}
+{"call": 38281, "smiles": "COc1cccc(C(=O)N2CCC(C)(c3ccccc3)CC2)c1", "score": -1.3335894346237183, "best_so_far": 0.09763296693563461}
+{"call": 38282, "smiles": "Cn1ccc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)n1", "score": -1.0612519979476929, "best_so_far": 0.09763296693563461}
+{"call": 38283, "smiles": "CC(=O)N1CCC(C(=O)N2CCC[C@H]2c2ccccc2)CC1", "score": -1.1467353105545044, "best_so_far": 0.09763296693563461}
+{"call": 38284, "smiles": "COC(=O)c1ccc(C(=O)N2CCC3(CCCC3)CC2)cc1", "score": -1.3435142040252686, "best_so_far": 0.09763296693563461}
+{"call": 38285, "smiles": "CCOc1ccc(C)cc1C(=O)N1CCc2ccccc21", "score": -1.1013718843460083, "best_so_far": 0.09763296693563461}
+{"call": 38286, "smiles": "CC(=O)c1ccc(NC(=O)c2ccc3ccccc3n2)cc1", "score": -1.1783236265182495, "best_so_far": 0.09763296693563461}
+{"call": 38287, "smiles": "C[NH+]1CC[C@@H](NC(=O)c2ccc(Cl)cc2-c2nn[n-]n2)C1", "score": -0.7464298605918884, "best_so_far": 0.09763296693563461}
+{"call": 38288, "smiles": "O=C(NCc1ccc2ccccc2c1)c1cc2ccccc2o1", "score": -1.1469379663467407, "best_so_far": 0.09763296693563461}
+{"call": 38289, "smiles": "O=C(Nc1cc(Br)ccc1F)N1CCC([NH+]2CCOCC2)CC1", "score": -0.8808205723762512, "best_so_far": 0.09763296693563461}
+{"call": 38290, "smiles": "C[NH+]1CC[C@@H](C[NH+]2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)C1", "score": -1.0918551683425903, "best_so_far": 0.09763296693563461}
+{"call": 38291, "smiles": "CC(C)C(=O)N1CCN(C(=O)C2CC[NH+](C(C)C)CC2)CC1", "score": -0.9426796436309814, "best_so_far": 0.09763296693563461}
+{"call": 38292, "smiles": "COC1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0654280185699463, "best_so_far": 0.09763296693563461}
+{"call": 38293, "smiles": "O=C(NC1CCCCCC1)N1CCC(c2ccc(O)cc2)CC1", "score": -1.290979266166687, "best_so_far": 0.09763296693563461}
+{"call": 38294, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.154363989830017, "best_so_far": 0.09763296693563461}
+{"call": 38295, "smiles": "Cc1ccc(C(=O)NC2CC[NH+]([C@@H]3CCCCO3)CC2)c(C)c1", "score": -1.108007788658142, "best_so_far": 0.09763296693563461}
+{"call": 38296, "smiles": "CCC(C)NC(=O)N1CCC(c2ccc(O)c(C)c2)CC1", "score": -1.081435203552246, "best_so_far": 0.09763296693563461}
+{"call": 38297, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nc1)N1CCc2ccc(F)cc2C1", "score": -0.47806522250175476, "best_so_far": 0.09763296693563461}
+{"call": 38298, "smiles": "Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)N1CCc2ccc(F)cc2C1", "score": -0.15895910561084747, "best_so_far": 0.09763296693563461}
+{"call": 38299, "smiles": "Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCc2cc(N)ccc2C1", "score": -0.2599208354949951, "best_so_far": 0.09763296693563461}
+{"call": 38300, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1C(=O)N1CCc2cc(F)ccc2C1", "score": -0.2368732988834381, "best_so_far": 0.09763296693563461}
+{"call": 38301, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34550294280052185, "best_so_far": 0.09763296693563461}
+{"call": 38302, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.165859341621399, "best_so_far": 0.09763296693563461}
+{"call": 38303, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8276576995849609, "best_so_far": 0.09763296693563461}
+{"call": 38304, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6118817925453186, "best_so_far": 0.09763296693563461}
+{"call": 38305, "smiles": "O=C(Cc1ccc(F)cc1F)NCc1ccc(Br)cc1Cl", "score": -0.6627979874610901, "best_so_far": 0.09763296693563461}
+{"call": 38306, "smiles": "O=C(Cc1ccc(Cl)nc1)NCc1nc2ccccc2s1", "score": -0.8857362866401672, "best_so_far": 0.09763296693563461}
+{"call": 38307, "smiles": "O=C(Cc1cc(F)c(Br)cc1F)NCc1ccc(O)cc1", "score": -0.824054479598999, "best_so_far": 0.09763296693563461}
+{"call": 38308, "smiles": "O=C(Cc1ccc(F)cc1F)NCc1ccc(Br)cc1F", "score": -0.699063777923584, "best_so_far": 0.09763296693563461}
+{"call": 38309, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1459426879882812, "best_so_far": 0.09763296693563461}
+{"call": 38310, "smiles": "O=CN1CCN(c2ccccc2)CC1", "score": -1.8030182123184204, "best_so_far": 0.09763296693563461}
+{"call": 38311, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846471190452576, "best_so_far": 0.09763296693563461}
+{"call": 38312, "smiles": "Cc1ccccc1N1CCN(C(=O)c2nn(C)c3cccc(Br)c23)CC1", "score": -0.156663179397583, "best_so_far": 0.09763296693563461}
+{"call": 38313, "smiles": "Cc1ccccc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1", "score": -0.9948556423187256, "best_so_far": 0.09763296693563461}
+{"call": 38314, "smiles": "O=C(Nc1cc(F)ccc1N1CCCCC1)c1ccccc1F", "score": -0.9048516154289246, "best_so_far": 0.09763296693563461}
+{"call": 38315, "smiles": "COc1cc(I)ccc1NC(=O)c1ccc2c(c1)OCO2", "score": -1.0179533958435059, "best_so_far": 0.09763296693563461}
+{"call": 38316, "smiles": "COc1ccc(C)cc1C(=O)Nc1ccc2c(c1)C[NH2+]C2", "score": -1.1061906814575195, "best_so_far": 0.09763296693563461}
+{"call": 38317, "smiles": "COc1ncccc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9704402685165405, "best_so_far": 0.09763296693563461}
+{"call": 38318, "smiles": "C[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.995213508605957, "best_so_far": 0.09763296693563461}
+{"call": 38319, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2)cc1", "score": -1.0579091310501099, "best_so_far": 0.09763296693563461}
+{"call": 38320, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccncc3Cl)CC2)cc1", "score": -1.034424066543579, "best_so_far": 0.09763296693563461}
+{"call": 38321, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -0.561360239982605, "best_so_far": 0.09763296693563461}
+{"call": 38322, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9435436725616455, "best_so_far": 0.09763296693563461}
+{"call": 38323, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0667529106140137, "best_so_far": 0.09763296693563461}
+{"call": 38324, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.8673033118247986, "best_so_far": 0.09763296693563461}
+{"call": 38325, "smiles": "O=C(Nc1cccc(Br)c1)N1CCCC[C@@H]([NH+]2CCOCC2)C1", "score": -1.2167845964431763, "best_so_far": 0.09763296693563461}
+{"call": 38326, "smiles": "O=C(Nc1cc(F)ccc1Cl)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -0.8950721025466919, "best_so_far": 0.09763296693563461}
+{"call": 38327, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)[C@H]1CCC[NH+]1C1CCOCC1", "score": -1.162789225578308, "best_so_far": 0.09763296693563461}
+{"call": 38328, "smiles": "O=C(N[C@@H]1CCC[C@H]([NH+]2CCOCC2)C1)c1ccc(O)cc1Br", "score": -0.997749388217926, "best_so_far": 0.09763296693563461}
+{"call": 38329, "smiles": "Cn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c2c(F)cccc21", "score": -0.2906631827354431, "best_so_far": 0.09763296693563461}
+{"call": 38330, "smiles": "Cn1nc(C(=O)N2CCN(c3ccccc3Cl)CC2)c2c(F)cccc21", "score": -0.11224358528852463, "best_so_far": 0.09763296693563461}
+{"call": 38331, "smiles": "Cc1cccc2c1c(C(=O)N1CCN(c3ccccc3Cl)CC1)nn2C", "score": -0.16648533940315247, "best_so_far": 0.09763296693563461}
+{"call": 38332, "smiles": "Cn1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)c2c(F)cccc21", "score": -0.3154139816761017, "best_so_far": 0.09763296693563461}
+{"call": 38333, "smiles": "Cc1ccc2c(c1)CN(C(=O)c1ccc(-c3ccc(Cl)cc3)nc1)CC2", "score": -0.4884495437145233, "best_so_far": 0.09763296693563461}
+{"call": 38334, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nn1)N1CCc2cc(F)ccc2C1", "score": -0.354366660118103, "best_so_far": 0.09763296693563461}
+{"call": 38335, "smiles": "Cc1c(C(=O)N2CCc3cc(F)ccc3C2)cnn1-c1ccc(F)cc1", "score": -0.3319648206233978, "best_so_far": 0.09763296693563461}
+{"call": 38336, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nc1)N1CCc2ccc(Cl)cc2C1", "score": -0.4170437157154083, "best_so_far": 0.09763296693563461}
+{"call": 38337, "smiles": "Cc1ccc(-c2cc(C(=O)N3CCc4cc(C)ccc4C3)ncn2)cc1", "score": -0.511561393737793, "best_so_far": 0.09763296693563461}
+{"call": 38338, "smiles": "Cc1ccc2c(c1)CCN(C(=O)c1cc(-c3ccc(Br)cc3)nn1C)C2", "score": -0.22087304294109344, "best_so_far": 0.09763296693563461}
+{"call": 38339, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCc4cc(C)ccc4C3)cn2)cc1", "score": -0.7117980122566223, "best_so_far": 0.09763296693563461}
+{"call": 38340, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCc4cc(F)ccc4C3)cn2)cc1", "score": -0.5531764626502991, "best_so_far": 0.09763296693563461}
+{"call": 38341, "smiles": "Cc1ccc(-n2ncc(C(=O)N3CCc4cc(C)ccc4C3)c2C)cc1", "score": -0.3861006200313568, "best_so_far": 0.09763296693563461}
+{"call": 38342, "smiles": "Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCc2cc(F)ccc2C1", "score": -0.23158682882785797, "best_so_far": 0.09763296693563461}
+{"call": 38343, "smiles": "Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCc2cc(F)ccc2C1", "score": -0.2280718982219696, "best_so_far": 0.09763296693563461}
+{"call": 38344, "smiles": "Cc1ccc(-c2cc(C(=O)N3CCc4cc(C)ccc4C3)n(C)n2)cc1", "score": -0.4763116240501404, "best_so_far": 0.09763296693563461}
+{"call": 38345, "smiles": "O=C(c1cc(Cl)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28881123661994934, "best_so_far": 0.09763296693563461}
+{"call": 38346, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.29505565762519836, "best_so_far": 0.09763296693563461}
+{"call": 38347, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4852774441242218, "best_so_far": 0.09763296693563461}
+{"call": 38348, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611118495464325, "best_so_far": 0.09763296693563461}
+{"call": 38349, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084529161453247, "best_so_far": 0.09763296693563461}
+{"call": 38350, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584658443927765, "best_so_far": 0.09763296693563461}
+{"call": 38351, "smiles": "Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7497038841247559, "best_so_far": 0.09763296693563461}
+{"call": 38352, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45845910906791687, "best_so_far": 0.09763296693563461}
+{"call": 38353, "smiles": "Cc1ccc(-n2ncc(C(=O)N3CCc4cc(F)ccc4C3)c2C)cc1", "score": -0.31364575028419495, "best_so_far": 0.09763296693563461}
+{"call": 38354, "smiles": "Cc1ccc2c(c1)CN(C(=O)c1ccc(-c3ccc(F)cc3)nn1)CC2", "score": -0.42368775606155396, "best_so_far": 0.09763296693563461}
+{"call": 38355, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nn1)N1CCc2cc(Br)ccc2C1", "score": -0.2641778290271759, "best_so_far": 0.09763296693563461}
+{"call": 38356, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cn1)N1CCc2ccc(F)cc2C1", "score": -0.48611533641815186, "best_so_far": 0.09763296693563461}
+{"call": 38357, "smiles": "Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1", "score": -0.6057449579238892, "best_so_far": 0.09763296693563461}
+{"call": 38358, "smiles": "O=C(c1c(F)cc(Cl)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28800028562545776, "best_so_far": 0.09763296693563461}
+{"call": 38359, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(O)cc2)CC1", "score": -0.467772901058197, "best_so_far": 0.09763296693563461}
+{"call": 38360, "smiles": "O=C(c1cc(O)c(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4995262920856476, "best_so_far": 0.09763296693563461}
+{"call": 38361, "smiles": "C[C@H](c1ccc(Cl)cc1)[NH+]1CCN(C(=O)C2CCOCC2)CC1", "score": -1.1186174154281616, "best_so_far": 0.09763296693563461}
+{"call": 38362, "smiles": "CC1(Nc2ccc(O)cc2)CCN(Cc2ccccc2)CC1", "score": -1.5398081541061401, "best_so_far": 0.09763296693563461}
+{"call": 38363, "smiles": "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)cn1", "score": -1.1398385763168335, "best_so_far": 0.09763296693563461}
+{"call": 38364, "smiles": "CCc1cccc(NC(=O)NC[C@@H](O)C(C)C)c1", "score": -1.6254016160964966, "best_so_far": 0.09763296693563461}
+{"call": 38365, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0934014320373535, "best_so_far": 0.09763296693563461}
+{"call": 38366, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9479670524597168, "best_so_far": 0.09763296693563461}
+{"call": 38367, "smiles": "C[C@@H]1CN(c2ccc(F)cc2)CC[C@@H]1NC(=O)c1ccccc1", "score": -1.0381814241409302, "best_so_far": 0.09763296693563461}
+{"call": 38368, "smiles": "O=C1Cc2cc(CNC(=O)C3CCCCC3)ccc2N1", "score": -1.3529284000396729, "best_so_far": 0.09763296693563461}
+{"call": 38369, "smiles": "Nc1cccnc1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9347288012504578, "best_so_far": 0.09763296693563461}
+{"call": 38370, "smiles": "Fc1cccc([C@H]2C[C@H]([NH2+]Cc3cccc(Br)c3)CCO2)c1", "score": -1.1925491094589233, "best_so_far": 0.09763296693563461}
+{"call": 38371, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "score": -1.2197502851486206, "best_so_far": 0.09763296693563461}
+{"call": 38372, "smiles": "Cc1cc(C(=O)NC[C@@H]2CCOC3(CCCCC3)C2)on1", "score": -1.5541610717773438, "best_so_far": 0.09763296693563461}
+{"call": 38373, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4388875961303711, "best_so_far": 0.09763296693563461}
+{"call": 38374, "smiles": "Cc1ccc([C@@H]2CCCN(C(=O)NC3CCOCC3)CC2)cc1", "score": -1.332998514175415, "best_so_far": 0.09763296693563461}
+{"call": 38375, "smiles": "Cc1ccc(C(=O)NCC(=O)N2CCC(C)CC2)cc1", "score": -1.4058772325515747, "best_so_far": 0.09763296693563461}
+{"call": 38376, "smiles": "CC(=O)Oc1ccc(OCC2CCCCC2)cc1", "score": -1.6942472457885742, "best_so_far": 0.09763296693563461}
+{"call": 38377, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1354986429214478, "best_so_far": 0.09763296693563461}
+{"call": 38378, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874398708343506, "best_so_far": 0.09763296693563461}
+{"call": 38379, "smiles": "COc1ccc(C)cc1C(=O)N[C@@H]1CCC[C@H]1C1CCOCC1", "score": -1.1133942604064941, "best_so_far": 0.09763296693563461}
+{"call": 38380, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3711824417114258, "best_so_far": 0.09763296693563461}
+{"call": 38381, "smiles": "Fc1cccc(F)c1CNC1CCC(c2ccccc2)CC1", "score": -0.989300012588501, "best_so_far": 0.09763296693563461}
+{"call": 38382, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.966131865978241, "best_so_far": 0.09763296693563461}
+{"call": 38383, "smiles": "O=C1Cc2cc(C[NH+]3CCN(c4ccc(F)cc4)CC3)ccc2N1", "score": -0.9167664051055908, "best_so_far": 0.09763296693563461}
+{"call": 38384, "smiles": "O=C(c1ccc(O)cc1Cl)N1CCC(Oc2ccccc2)CC1", "score": -1.1210821866989136, "best_so_far": 0.09763296693563461}
+{"call": 38385, "smiles": "Brc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2286170721054077, "best_so_far": 0.09763296693563461}
+{"call": 38386, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1381504535675049, "best_so_far": 0.09763296693563461}
+{"call": 38387, "smiles": "Cc1nocc1C[NH+]1CCN(c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8319476246833801, "best_so_far": 0.09763296693563461}
+{"call": 38388, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.9984631538391113, "best_so_far": 0.09763296693563461}
+{"call": 38389, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)on1", "score": -1.3485952615737915, "best_so_far": 0.09763296693563461}
+{"call": 38390, "smiles": "CC(C)Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1", "score": -1.0607898235321045, "best_so_far": 0.09763296693563461}
+{"call": 38391, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)cc1", "score": -1.4496610164642334, "best_so_far": 0.09763296693563461}
+{"call": 38392, "smiles": "Cc1cc(C(=O)NCc2ccc3c(c2)OCCCO3)n[nH]1", "score": -1.2612050771713257, "best_so_far": 0.09763296693563461}
+{"call": 38393, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.8489212393760681, "best_so_far": 0.09763296693563461}
+{"call": 38394, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nn1)N1CCC[C@@H](CO)C1", "score": -0.939538300037384, "best_so_far": 0.09763296693563461}
+{"call": 38395, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.8484947681427002, "best_so_far": 0.09763296693563461}
+{"call": 38396, "smiles": "Cc1cc(Br)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "score": -1.0961374044418335, "best_so_far": 0.09763296693563461}
+{"call": 38397, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)c1ccc(-c2cccc(Br)c2)nc1", "score": -0.7653363347053528, "best_so_far": 0.09763296693563461}
+{"call": 38398, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5269337296485901, "best_so_far": 0.09763296693563461}
+{"call": 38399, "smiles": "C[C@H]1CN(C(=O)c2ncccc2F)CC[NH+]1Cc1ccccc1", "score": -0.9727523922920227, "best_so_far": 0.09763296693563461}
+{"call": 38400, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(O)c1", "score": -1.3820202350616455, "best_so_far": 0.09763296693563461}
+{"call": 38401, "smiles": "Cc1nnc(NC(=O)Cc2ccc(-c3nn[n-]n3)cc2)s1", "score": -0.8227741122245789, "best_so_far": 0.09763296693563461}
+{"call": 38402, "smiles": "c1cc(N2CCOCC2)ccc1Nc1ccc(-c2nn[n-]n2)cn1", "score": -0.922387421131134, "best_so_far": 0.09763296693563461}
+{"call": 38403, "smiles": "[NH3+][C@@H]1C[C@@H](Cc2ccc(Br)cc2)N(C(=O)c2ccco2)C1", "score": -1.1471011638641357, "best_so_far": 0.09763296693563461}
+{"call": 38404, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8338991403579712, "best_so_far": 0.09763296693563461}
+{"call": 38405, "smiles": "O=[N+]([O-])c1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1Cl", "score": -0.7893000245094299, "best_so_far": 0.09763296693563461}
+{"call": 38406, "smiles": "O=C(N[C@@H]1CCC[C@@H](O)C1)N1CCN(c2cccc(F)c2)CC1", "score": -1.0905256271362305, "best_so_far": 0.09763296693563461}
+{"call": 38407, "smiles": "CC(C)CC(=O)N[C@@H]1CCC[NH+](Cc2ccc(O)cc2)C1", "score": -1.5672428607940674, "best_so_far": 0.09763296693563461}
+{"call": 38408, "smiles": "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.4325194358825684, "best_so_far": 0.09763296693563461}
+{"call": 38409, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.2154877185821533, "best_so_far": 0.09763296693563461}
+{"call": 38410, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Br)CC1", "score": -0.8933576345443726, "best_so_far": 0.09763296693563461}
+{"call": 38411, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.1385259628295898, "best_so_far": 0.09763296693563461}
+{"call": 38412, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(C)cc3o2)cc1", "score": -1.2212259769439697, "best_so_far": 0.09763296693563461}
+{"call": 38413, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9709659218788147, "best_so_far": 0.09763296693563461}
+{"call": 38414, "smiles": "Cc1nc(-c2ccc(NC(=O)c3cc(C)on3)cc2)n[nH]1", "score": -0.9903233051300049, "best_so_far": 0.09763296693563461}
+{"call": 38415, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)n1", "score": -0.7564601898193359, "best_so_far": 0.09763296693563461}
+{"call": 38416, "smiles": "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "score": -1.5497820377349854, "best_so_far": 0.09763296693563461}
+{"call": 38417, "smiles": "Cc1ccc(I)cc1C(=O)Nc1cccc(-c2ccccc2)c1", "score": -0.9689225554466248, "best_so_far": 0.09763296693563461}
+{"call": 38418, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0753238201141357, "best_so_far": 0.09763296693563461}
+{"call": 38419, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0840545892715454, "best_so_far": 0.09763296693563461}
+{"call": 38420, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9712625741958618, "best_so_far": 0.09763296693563461}
+{"call": 38421, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9205066561698914, "best_so_far": 0.09763296693563461}
+{"call": 38422, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9469141960144043, "best_so_far": 0.09763296693563461}
+{"call": 38423, "smiles": "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)co1", "score": -1.1127678155899048, "best_so_far": 0.09763296693563461}
+{"call": 38424, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9686965942382812, "best_so_far": 0.09763296693563461}
+{"call": 38425, "smiles": "O=C(c1ccccc1Cl)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.0142347812652588, "best_so_far": 0.09763296693563461}
+{"call": 38426, "smiles": "Cc1ncccc1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.8747983574867249, "best_so_far": 0.09763296693563461}
+{"call": 38427, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -1.0412017107009888, "best_so_far": 0.09763296693563461}
+{"call": 38428, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5326383709907532, "best_so_far": 0.09763296693563461}
+{"call": 38429, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -0.9573131799697876, "best_so_far": 0.09763296693563461}
+{"call": 38430, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.113091230392456, "best_so_far": 0.09763296693563461}
+{"call": 38431, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(C)o3)s2)cc1", "score": -0.9899552464485168, "best_so_far": 0.09763296693563461}
+{"call": 38432, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)on1", "score": -0.7880988717079163, "best_so_far": 0.09763296693563461}
+{"call": 38433, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCO[C@H]2c2cccc(Cl)c2)C1", "score": -1.2723861932754517, "best_so_far": 0.09763296693563461}
+{"call": 38434, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2cccc(F)c2)cc1", "score": -1.5502808094024658, "best_so_far": 0.09763296693563461}
+{"call": 38435, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.9638347625732422, "best_so_far": 0.09763296693563461}
+{"call": 38436, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2cccc(Br)c2)C1", "score": -1.0922893285751343, "best_so_far": 0.09763296693563461}
+{"call": 38437, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.196940541267395, "best_so_far": 0.09763296693563461}
+{"call": 38438, "smiles": "O=C1Cc2cc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc2N1", "score": -0.8107720017433167, "best_so_far": 0.09763296693563461}
+{"call": 38439, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1470657587051392, "best_so_far": 0.09763296693563461}
+{"call": 38440, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0390734672546387, "best_so_far": 0.09763296693563461}
+{"call": 38441, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1Cc2ccccc2C1", "score": -0.9425833821296692, "best_so_far": 0.09763296693563461}
+{"call": 38442, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "score": -0.9673847556114197, "best_so_far": 0.09763296693563461}
+{"call": 38443, "smiles": "Cc1cc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)cs1", "score": -1.117128849029541, "best_so_far": 0.09763296693563461}
+{"call": 38444, "smiles": "CCCC(=O)N1CC[NH+](Cc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.982024610042572, "best_so_far": 0.09763296693563461}
+{"call": 38445, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -1.0065189599990845, "best_so_far": 0.09763296693563461}
+{"call": 38446, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9947658777236938, "best_so_far": 0.09763296693563461}
+{"call": 38447, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.9360679984092712, "best_so_far": 0.09763296693563461}
+{"call": 38448, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ncc2c1", "score": -0.8598295450210571, "best_so_far": 0.09763296693563461}
+{"call": 38449, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.9105895757675171, "best_so_far": 0.09763296693563461}
+{"call": 38450, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.8221595287322998, "best_so_far": 0.09763296693563461}
+{"call": 38451, "smiles": "O=C(c1cccc(O)c1)N1CCC(CC[NH+]2CCCCC2)CC1", "score": -1.3816373348236084, "best_so_far": 0.09763296693563461}
+{"call": 38452, "smiles": "C[C@H](O)C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.1396543979644775, "best_so_far": 0.09763296693563461}
+{"call": 38453, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.8706905841827393, "best_so_far": 0.09763296693563461}
+{"call": 38454, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC([NH+]3CCCCC3)CC2)cc1", "score": -1.1306096315383911, "best_so_far": 0.09763296693563461}
+{"call": 38455, "smiles": "O=C([O-])c1sccc1C(=O)N1CCC(C2CCCCC2)CC1", "score": -0.96588134765625, "best_so_far": 0.09763296693563461}
+{"call": 38456, "smiles": "O=C(C1CCCCC1)N1CCC(Cc2ccc(F)cc2F)CC1", "score": -0.944089949131012, "best_so_far": 0.09763296693563461}
+{"call": 38457, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6166876554489136, "best_so_far": 0.09763296693563461}
+{"call": 38458, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5758596062660217, "best_so_far": 0.09763296693563461}
+{"call": 38459, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39408162236213684, "best_so_far": 0.09763296693563461}
+{"call": 38460, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46085411310195923, "best_so_far": 0.09763296693563461}
+{"call": 38461, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.117516279220581, "best_so_far": 0.09763296693563461}
+{"call": 38462, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "score": -0.8844862580299377, "best_so_far": 0.09763296693563461}
+{"call": 38463, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354360580444336, "best_so_far": 0.09763296693563461}
+{"call": 38464, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cc(C)on3)s2)cc1", "score": -0.9113969802856445, "best_so_far": 0.09763296693563461}
+{"call": 38465, "smiles": "O=c1[nH]c2ccc(N3CC[NH+](Cc4ccc(F)cc4)CC3)cc2o1", "score": -0.9753813743591309, "best_so_far": 0.09763296693563461}
+{"call": 38466, "smiles": "O=C1Cc2cc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc2N1", "score": -0.8505776524543762, "best_so_far": 0.09763296693563461}
+{"call": 38467, "smiles": "O=C1Cc2cc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc2N1", "score": -0.9326072335243225, "best_so_far": 0.09763296693563461}
+{"call": 38468, "smiles": "NS(=O)(=O)c1ccc(N2CC[NH+](Cc3ccc(Br)cc3)CC2)s1", "score": -0.9361245036125183, "best_so_far": 0.09763296693563461}
+{"call": 38469, "smiles": "O=C(C1CCCCC1)N1CCC(Oc2ccc(F)cc2F)CC1", "score": -1.0533567667007446, "best_so_far": 0.09763296693563461}
+{"call": 38470, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.7540067434310913, "best_so_far": 0.09763296693563461}
+{"call": 38471, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)c(F)c1", "score": -1.080470323562622, "best_so_far": 0.09763296693563461}
+{"call": 38472, "smiles": "O=C(C1CCCCC1)N1CCC(Oc2ccc(F)cc2Br)CC1", "score": -0.893983006477356, "best_so_far": 0.09763296693563461}
+{"call": 38473, "smiles": "CC1(C)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.0416264533996582, "best_so_far": 0.09763296693563461}
+{"call": 38474, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1Cc2ccccc2C1", "score": -0.9422051310539246, "best_so_far": 0.09763296693563461}
+{"call": 38475, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9962397813796997, "best_so_far": 0.09763296693563461}
+{"call": 38476, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8057884573936462, "best_so_far": 0.09763296693563461}
+{"call": 38477, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)c(Cl)c1", "score": -0.903232991695404, "best_so_far": 0.09763296693563461}
+{"call": 38478, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.9904218912124634, "best_so_far": 0.09763296693563461}
+{"call": 38479, "smiles": "Cc1cc(Br)ccc1C(=O)N1CCC(C[C@H]2CCCCO2)CC1", "score": -0.9734424948692322, "best_so_far": 0.09763296693563461}
+{"call": 38480, "smiles": "Cc1ccc(C(=O)N2CCC(C[C@H]3CCCCO3)CC2)c(F)c1", "score": -1.066913366317749, "best_so_far": 0.09763296693563461}
+{"call": 38481, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.013277292251587, "best_so_far": 0.09763296693563461}
+{"call": 38482, "smiles": "Cc1cnccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9533714652061462, "best_so_far": 0.09763296693563461}
+{"call": 38483, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.141408085823059, "best_so_far": 0.09763296693563461}
+{"call": 38484, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.8690387010574341, "best_so_far": 0.09763296693563461}
+{"call": 38485, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -1.031962275505066, "best_so_far": 0.09763296693563461}
+{"call": 38486, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.9868218898773193, "best_so_far": 0.09763296693563461}
+{"call": 38487, "smiles": "Nc1cc(Cl)ccc1C(=O)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.9158406257629395, "best_so_far": 0.09763296693563461}
+{"call": 38488, "smiles": "Cc1cc(Cl)ccc1OC1CCN(C(=O)C2CCCCC2)CC1", "score": -0.97694331407547, "best_so_far": 0.09763296693563461}
+{"call": 38489, "smiles": "O=C(c1ccc2ncc(Br)cc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.47477132081985474, "best_so_far": 0.09763296693563461}
+{"call": 38490, "smiles": "Cc1[nH]c(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)c[nH+]1", "score": -1.1881552934646606, "best_so_far": 0.09763296693563461}
+{"call": 38491, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382927894592285, "best_so_far": 0.09763296693563461}
+{"call": 38492, "smiles": "Cc1ccccc1OCC(=O)N1CCN(c2ccccc2)CC1", "score": -1.39883553981781, "best_so_far": 0.09763296693563461}
+{"call": 38493, "smiles": "Cc1ccc(N2CC[C@H](C(=O)Nc3ccccc3)C2=O)cc1", "score": -1.2251719236373901, "best_so_far": 0.09763296693563461}
+{"call": 38494, "smiles": "COc1ccc(C(=O)N[C@H]2CC[NH+](CCCF)C2)cc1", "score": -1.555220127105713, "best_so_far": 0.09763296693563461}
+{"call": 38495, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(I)cc1F", "score": -0.8334178924560547, "best_so_far": 0.09763296693563461}
+{"call": 38496, "smiles": "Cc1cc(O)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.1279382705688477, "best_so_far": 0.09763296693563461}
+{"call": 38497, "smiles": "O=C(Nc1ccc(CCS(=O)(=O)O)cc1)C1CCOCC1", "score": -1.5768778324127197, "best_so_far": 0.09763296693563461}
+{"call": 38498, "smiles": "C[C@H]1CN(C(=O)N[C@H]2CCC[C@@H](c3ccccc3)C2)CCCO1", "score": -1.4005167484283447, "best_so_far": 0.09763296693563461}
+{"call": 38499, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3613643646240234, "best_so_far": 0.09763296693563461}
+{"call": 38500, "smiles": "CC[NH+](CCC(=O)N[C@@H]1C[C@@H]1C1CCOCC1)Cc1ccccc1", "score": -1.4749428033828735, "best_so_far": 0.09763296693563461}
+{"call": 38501, "smiles": "CC1CC[NH+](CC(=O)Nc2ccc(N3CCOCC3)cc2)CC1", "score": -1.5200788974761963, "best_so_far": 0.09763296693563461}
+{"call": 38502, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.107120394706726, "best_so_far": 0.09763296693563461}
+{"call": 38503, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)no1", "score": -0.8495014309883118, "best_so_far": 0.09763296693563461}
+{"call": 38504, "smiles": "Cc1ncc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)n1", "score": -0.9063624739646912, "best_so_far": 0.09763296693563461}
+{"call": 38505, "smiles": "Cc1ccc(C(=O)N2CCCCC2Cc2ccccc2)c(Cl)c1", "score": -0.9746838808059692, "best_so_far": 0.09763296693563461}
+{"call": 38506, "smiles": "CS(=O)(=O)C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.1230442523956299, "best_so_far": 0.09763296693563461}
+{"call": 38507, "smiles": "O=C(Nc1ccc(Oc2ccccc2)cc1)C1=COCCO1", "score": -1.5713642835617065, "best_so_far": 0.09763296693563461}
+{"call": 38508, "smiles": "CC(C)(O)CCC(=O)NCc1ccc(-c2nn[n-]n2)cc1", "score": -1.5440396070480347, "best_so_far": 0.09763296693563461}
+{"call": 38509, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)[C@@H]2CCc3ccccc3C2)CC1", "score": -0.8306838274002075, "best_so_far": 0.09763296693563461}
+{"call": 38510, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0174630880355835, "best_so_far": 0.09763296693563461}
+{"call": 38511, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4565199315547943, "best_so_far": 0.09763296693563461}
+{"call": 38512, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0411720275878906, "best_so_far": 0.09763296693563461}
+{"call": 38513, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5126593112945557, "best_so_far": 0.09763296693563461}
+{"call": 38514, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2Cl)C1)c1ccc(F)cc1", "score": -0.9983158707618713, "best_so_far": 0.09763296693563461}
+{"call": 38515, "smiles": "NC(=O)N1CCC[C@H](NC(=O)Cc2cccc(F)c2)C1", "score": -1.3080484867095947, "best_so_far": 0.09763296693563461}
+{"call": 38516, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)NC1CCC(O)CC1", "score": -1.4894845485687256, "best_so_far": 0.09763296693563461}
+{"call": 38517, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(Cl)cc1", "score": -1.5736627578735352, "best_so_far": 0.09763296693563461}
+{"call": 38518, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2Cl)CC1", "score": -1.0087112188339233, "best_so_far": 0.09763296693563461}
+{"call": 38519, "smiles": "O=C(c1cc([O-])nc2ccccc12)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.5359137058258057, "best_so_far": 0.09763296693563461}
+{"call": 38520, "smiles": "O=C(NN1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0871373414993286, "best_so_far": 0.09763296693563461}
+{"call": 38521, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2cccc(Cl)c2)C1", "score": -0.9579599499702454, "best_so_far": 0.09763296693563461}
+{"call": 38522, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)n[nH]1", "score": -1.0159015655517578, "best_so_far": 0.09763296693563461}
+{"call": 38523, "smiles": "C[C@H](c1ccccc1)N1CCN(C(=O)c2cccc(N)c2)CC1", "score": -1.0609409809112549, "best_so_far": 0.09763296693563461}
+{"call": 38524, "smiles": "CS(=O)(=O)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.1815872192382812, "best_so_far": 0.09763296693563461}
+{"call": 38525, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.5921158194541931, "best_so_far": 0.09763296693563461}
+{"call": 38526, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1122119426727295, "best_so_far": 0.09763296693563461}
+{"call": 38527, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.883751392364502, "best_so_far": 0.09763296693563461}
+{"call": 38528, "smiles": "Cc1cc(F)ccc1CN1CCN(C(=O)c2ccccc2)CC1", "score": -1.0590139627456665, "best_so_far": 0.09763296693563461}
+{"call": 38529, "smiles": "O=C(N[C@@H]1CCO[C@H]1c1ccccc1)N1CCCC12CCCC2", "score": -1.4362192153930664, "best_so_far": 0.09763296693563461}
+{"call": 38530, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.0078661441802979, "best_so_far": 0.09763296693563461}
+{"call": 38531, "smiles": "Cc1ccccc1OC1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.161726951599121, "best_so_far": 0.09763296693563461}
+{"call": 38532, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1321121454238892, "best_so_far": 0.09763296693563461}
+{"call": 38533, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)ccc1Cl", "score": -0.4994637072086334, "best_so_far": 0.09763296693563461}
+{"call": 38534, "smiles": "CCCC(=O)N1CCN(C(=O)c2ccc(N(C)C)cc2)CC1", "score": -1.1944916248321533, "best_so_far": 0.09763296693563461}
+{"call": 38535, "smiles": "CC(C)(C)C1CCN(C(=O)c2cccc(S(N)(=O)=O)c2)CC1", "score": -0.9527919888496399, "best_so_far": 0.09763296693563461}
+{"call": 38536, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.967414140701294, "best_so_far": 0.09763296693563461}
+{"call": 38537, "smiles": "Nc1ccc(C[C@@H](O)CNC(=O)Cc2ccccc2)cc1", "score": -1.5761524438858032, "best_so_far": 0.09763296693563461}
+{"call": 38538, "smiles": "O=C(Nc1cc(-c2ccccc2)on1)c1ccc2nccn2c1", "score": -1.0953339338302612, "best_so_far": 0.09763296693563461}
+{"call": 38539, "smiles": "C[C@@H](CC(=O)Nc1cn[nH]c1-c1ccccc1)c1ccccc1", "score": -1.3198585510253906, "best_so_far": 0.09763296693563461}
+{"call": 38540, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1F", "score": -1.3365553617477417, "best_so_far": 0.09763296693563461}
+{"call": 38541, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "score": -1.1135141849517822, "best_so_far": 0.09763296693563461}
+{"call": 38542, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cccc(Br)c3)s2)s1", "score": -0.6635547280311584, "best_so_far": 0.09763296693563461}
+{"call": 38543, "smiles": "Cn1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "score": -0.7891494035720825, "best_so_far": 0.09763296693563461}
+{"call": 38544, "smiles": "O=C(Nc1cc(-c2ccccc2)on1)c1cccc2[nH]ncc12", "score": -1.0561972856521606, "best_so_far": 0.09763296693563461}
+{"call": 38545, "smiles": "CC(c1ccccc1)C1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.9538728594779968, "best_so_far": 0.09763296693563461}
+{"call": 38546, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.2245193719863892, "best_so_far": 0.09763296693563461}
+{"call": 38547, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCN(c2ccccc2)C1=O", "score": -1.155526876449585, "best_so_far": 0.09763296693563461}
+{"call": 38548, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)C2=O)cc1", "score": -1.2004135847091675, "best_so_far": 0.09763296693563461}
+{"call": 38549, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.083242416381836, "best_so_far": 0.09763296693563461}
+{"call": 38550, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0579673051834106, "best_so_far": 0.09763296693563461}
+{"call": 38551, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1922593116760254, "best_so_far": 0.09763296693563461}
+{"call": 38552, "smiles": "Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", "score": -1.2126712799072266, "best_so_far": 0.09763296693563461}
+{"call": 38553, "smiles": "CC(=O)Nc1ccc(C(=O)N2CC(C)OC(C)C2)cc1", "score": -1.4293017387390137, "best_so_far": 0.09763296693563461}
+{"call": 38554, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@H](C)C2)c(Cl)c1", "score": -0.4534105956554413, "best_so_far": 0.09763296693563461}
+{"call": 38555, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)cc1F", "score": -0.5677111744880676, "best_so_far": 0.09763296693563461}
+{"call": 38556, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)ccc1Cl", "score": -0.49496006965637207, "best_so_far": 0.09763296693563461}
+{"call": 38557, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.35416844487190247, "best_so_far": 0.09763296693563461}
+{"call": 38558, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4007241427898407, "best_so_far": 0.09763296693563461}
+{"call": 38559, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1", "score": -1.2585848569869995, "best_so_far": 0.09763296693563461}
+{"call": 38560, "smiles": "O=C(c1cccc(F)c1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9350240230560303, "best_so_far": 0.09763296693563461}
+{"call": 38561, "smiles": "Cc1ccc(-c2csc(NC(=O)c3ccc(Cl)nc3)n2)o1", "score": -0.9107277393341064, "best_so_far": 0.09763296693563461}
+{"call": 38562, "smiles": "Cc1cc(-c2ccc(C(=O)Nc3nnc(C)s3)cc2)no1", "score": -0.8846691846847534, "best_so_far": 0.09763296693563461}
+{"call": 38563, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(C)s2)cn1", "score": -0.9510566592216492, "best_so_far": 0.09763296693563461}
+{"call": 38564, "smiles": "Cc1ccc(-c2csc(NC(=O)c3ccc(I)cc3)n2)s1", "score": -0.7212444543838501, "best_so_far": 0.09763296693563461}
+{"call": 38565, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)n1", "score": -1.1221333742141724, "best_so_far": 0.09763296693563461}
+{"call": 38566, "smiles": "Cc1nsc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)n1", "score": -0.7619505524635315, "best_so_far": 0.09763296693563461}
+{"call": 38567, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1175100803375244, "best_so_far": 0.09763296693563461}
+{"call": 38568, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9748271703720093, "best_so_far": 0.09763296693563461}
+{"call": 38569, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0397312641143799, "best_so_far": 0.09763296693563461}
+{"call": 38570, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.1130269765853882, "best_so_far": 0.09763296693563461}
+{"call": 38571, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.021953821182251, "best_so_far": 0.09763296693563461}
+{"call": 38572, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.41653338074684143, "best_so_far": 0.09763296693563461}
+{"call": 38573, "smiles": "O=C(O)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1", "score": -1.1522455215454102, "best_so_far": 0.09763296693563461}
+{"call": 38574, "smiles": "O=C([O-])C1CCN(C(=O)c2ccn(-c3ccccc3)n2)CC1", "score": -1.2468658685684204, "best_so_far": 0.09763296693563461}
+{"call": 38575, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(C(F)(F)F)CC2)cc1", "score": -0.9386990666389465, "best_so_far": 0.09763296693563461}
+{"call": 38576, "smiles": "Cc1cc(NC(=O)N2CCC(C(=O)[O-])CC2)ccc1Cl", "score": -0.9985767006874084, "best_so_far": 0.09763296693563461}
+{"call": 38577, "smiles": "COc1ccc(F)cc1C(=O)N1CCCC(c2ccccc2)C1", "score": -1.0335646867752075, "best_so_far": 0.09763296693563461}
+{"call": 38578, "smiles": "COc1ccc([O-])cc1C(=O)N1CCC(c2ccccc2)CC1", "score": -1.222335934638977, "best_so_far": 0.09763296693563461}
+{"call": 38579, "smiles": "COc1cc(C)ccc1C(=O)N1CCC[C@H](c2ccccc2)C1", "score": -1.103533387184143, "best_so_far": 0.09763296693563461}
+{"call": 38580, "smiles": "CC(c1ccccc1)C1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.9514631628990173, "best_so_far": 0.09763296693563461}
+{"call": 38581, "smiles": "Cc1cccc([C@H]2CCCN(C(=O)Nc3ccccc3F)C2)c1", "score": -1.1407783031463623, "best_so_far": 0.09763296693563461}
+{"call": 38582, "smiles": "Cn1cc([C@H]2CCCN2C(=O)Nc2cccc(F)c2)cn1", "score": -1.1908819675445557, "best_so_far": 0.09763296693563461}
+{"call": 38583, "smiles": "Cc1cc(NC(=O)c2ccn(-c3cccc(Br)c3)n2)no1", "score": -1.0204250812530518, "best_so_far": 0.09763296693563461}
+{"call": 38584, "smiles": "Cc1ccccc1N1CCC[C@H](NC(=O)c2cccc(O)c2)C1", "score": -1.1364010572433472, "best_so_far": 0.09763296693563461}
+{"call": 38585, "smiles": "Cc1cnc2cccc(C(=O)N3CCN(c4cccc(F)c4)CC3)c2n1", "score": -0.3685931861400604, "best_so_far": 0.09763296693563461}
+{"call": 38586, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)nc2c1", "score": -0.5223422050476074, "best_so_far": 0.09763296693563461}
+{"call": 38587, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.4922820031642914, "best_so_far": 0.09763296693563461}
+{"call": 38588, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.7620133757591248, "best_so_far": 0.09763296693563461}
+{"call": 38589, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2c1", "score": -0.6609584093093872, "best_so_far": 0.09763296693563461}
+{"call": 38590, "smiles": "NS(=O)(=O)n1cccc1C(=O)N1CCN(c2cccc(F)c2)CC1", "score": -0.9225537180900574, "best_so_far": 0.09763296693563461}
+{"call": 38591, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7507705092430115, "best_so_far": 0.09763296693563461}
+{"call": 38592, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)nc2c1", "score": -0.5273463726043701, "best_so_far": 0.09763296693563461}
+{"call": 38593, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.647169291973114, "best_so_far": 0.09763296693563461}
+{"call": 38594, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8897544145584106, "best_so_far": 0.09763296693563461}
+{"call": 38595, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39139223098754883, "best_so_far": 0.09763296693563461}
+{"call": 38596, "smiles": "O=C(c1ccc2ncc(Br)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.33230680227279663, "best_so_far": 0.09763296693563461}
+{"call": 38597, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.48717740178108215, "best_so_far": 0.09763296693563461}
+{"call": 38598, "smiles": "C[C@@H]1CN(C(=O)c2ccc(O)c(Cl)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.5307919383049011, "best_so_far": 0.09763296693563461}
+{"call": 38599, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.4345667362213135, "best_so_far": 0.09763296693563461}
+{"call": 38600, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.4345622658729553, "best_so_far": 0.09763296693563461}
+{"call": 38601, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.4525785446166992, "best_so_far": 0.09763296693563461}
+{"call": 38602, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5042349100112915, "best_so_far": 0.09763296693563461}
+{"call": 38603, "smiles": "Cc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H](C)C2)cc1F", "score": -0.5413991212844849, "best_so_far": 0.09763296693563461}
+{"call": 38604, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(O)c2)CCN1c1ccc(F)cc1", "score": -0.6258443593978882, "best_so_far": 0.09763296693563461}
+{"call": 38605, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.5664559006690979, "best_so_far": 0.09763296693563461}
+{"call": 38606, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)cc1F", "score": -0.5699133276939392, "best_so_far": 0.09763296693563461}
+{"call": 38607, "smiles": "Cc1cc(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@@H](C)C2)ccc1O", "score": -0.6402427554130554, "best_so_far": 0.09763296693563461}
+{"call": 38608, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)ccc1F", "score": -0.5359477996826172, "best_so_far": 0.09763296693563461}
+{"call": 38609, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(C)s3)cs2)cc1", "score": -0.9177871346473694, "best_so_far": 0.09763296693563461}
+{"call": 38610, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)s3)cs2)cc1", "score": -0.7584957480430603, "best_so_far": 0.09763296693563461}
+{"call": 38611, "smiles": "O=C(Nc1nc(-c2ccc(Br)o2)ns1)c1ccc(F)cc1", "score": -0.7587514519691467, "best_so_far": 0.09763296693563461}
+{"call": 38612, "smiles": "Cc1ccc(-c2csc(NC(=O)c3ccc(O)cc3)n2)o1", "score": -1.126196026802063, "best_so_far": 0.09763296693563461}
+{"call": 38613, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1236729621887207, "best_so_far": 0.09763296693563461}
+{"call": 38614, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.005488395690918, "best_so_far": 0.09763296693563461}
+{"call": 38615, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9576088190078735, "best_so_far": 0.09763296693563461}
+{"call": 38616, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1607439517974854, "best_so_far": 0.09763296693563461}
+{"call": 38617, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(I)cc2)CC1", "score": -0.9327782392501831, "best_so_far": 0.09763296693563461}
+{"call": 38618, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1932077407836914, "best_so_far": 0.09763296693563461}
+{"call": 38619, "smiles": "Fc1ccc(N2CCC(CNc3cccc(Cl)c3)CC2)cc1", "score": -1.1951463222503662, "best_so_far": 0.09763296693563461}
+{"call": 38620, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ncccc3F)CC2)cc1", "score": -0.9752160906791687, "best_so_far": 0.09763296693563461}
+{"call": 38621, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.003733515739441, "best_so_far": 0.09763296693563461}
+{"call": 38622, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(Br)cc1)CC2", "score": -0.7244040966033936, "best_so_far": 0.09763296693563461}
+{"call": 38623, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccccc1)c1ccc(O)cc1F", "score": -1.1065905094146729, "best_so_far": 0.09763296693563461}
+{"call": 38624, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.1932189464569092, "best_so_far": 0.09763296693563461}
+{"call": 38625, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9487738609313965, "best_so_far": 0.09763296693563461}
+{"call": 38626, "smiles": "CC(=O)c1ccc(NC(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1", "score": -1.4334646463394165, "best_so_far": 0.09763296693563461}
+{"call": 38627, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.01291823387146, "best_so_far": 0.09763296693563461}
+{"call": 38628, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.1599656343460083, "best_so_far": 0.09763296693563461}
+{"call": 38629, "smiles": "O=C(Nc1cc(Cl)ncc1F)c1ccc(C(F)(F)F)cc1", "score": -0.6706448793411255, "best_so_far": 0.09763296693563461}
+{"call": 38630, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2385377883911133, "best_so_far": 0.09763296693563461}
+{"call": 38631, "smiles": "CC(C)(C)OC1CCN(Cc2cccc(Cl)c2)CC1O", "score": -1.5127626657485962, "best_so_far": 0.09763296693563461}
+{"call": 38632, "smiles": "C[NH+]1CC[C@]2(CCCN(C(=O)NCc3ccccc3)C2)C1", "score": -1.5611597299575806, "best_so_far": 0.09763296693563461}
+{"call": 38633, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.1895685195922852, "best_so_far": 0.09763296693563461}
+{"call": 38634, "smiles": "O=C(Cc1ccc(Br)s1)Nc1ccn(-c2ccccc2)n1", "score": -1.1706311702728271, "best_so_far": 0.09763296693563461}
+{"call": 38635, "smiles": "COc1ccc(-c2ccc(C[NH+]3CC[NH+]4CCC[C@@H]4C3)cc2)cc1", "score": -1.1313068866729736, "best_so_far": 0.09763296693563461}
+{"call": 38636, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1607409715652466, "best_so_far": 0.09763296693563461}
+{"call": 38637, "smiles": "CC1(C)Cc2cc(NC(=O)c3ccc(Cl)c(O)c3)ccc2O1", "score": -0.9400415420532227, "best_so_far": 0.09763296693563461}
+{"call": 38638, "smiles": "O=C1CCCN1CC1CCN(C(=O)c2cccc(F)c2)CC1", "score": -1.0884590148925781, "best_so_far": 0.09763296693563461}
+{"call": 38639, "smiles": "CC1CCC(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1", "score": -1.4302423000335693, "best_so_far": 0.09763296693563461}
+{"call": 38640, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8407681584358215, "best_so_far": 0.09763296693563461}
+{"call": 38641, "smiles": "O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(Cl)cc1", "score": -0.7336297631263733, "best_so_far": 0.09763296693563461}
+{"call": 38642, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "score": -0.9048230648040771, "best_so_far": 0.09763296693563461}
+{"call": 38643, "smiles": "C[C@@H]1CCCCCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -0.9791148900985718, "best_so_far": 0.09763296693563461}
+{"call": 38644, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(Br)c1", "score": -0.905777633190155, "best_so_far": 0.09763296693563461}
+{"call": 38645, "smiles": "c1ccc(-c2ccc(N3CC[NH+](Cc4nccs4)CC3)nn2)cc1", "score": -0.9427826404571533, "best_so_far": 0.09763296693563461}
+{"call": 38646, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.2939459085464478, "best_so_far": 0.09763296693563461}
+{"call": 38647, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(-c2ccccc2)cc1", "score": -0.9684708118438721, "best_so_far": 0.09763296693563461}
+{"call": 38648, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.0561922788619995, "best_so_far": 0.09763296693563461}
+{"call": 38649, "smiles": "O=C(NCc1ccc(N2CCOCC2)cc1)C1=CCCCC1", "score": -1.5733885765075684, "best_so_far": 0.09763296693563461}
+{"call": 38650, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.2092645168304443, "best_so_far": 0.09763296693563461}
+{"call": 38651, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.0040680170059204, "best_so_far": 0.09763296693563461}
+{"call": 38652, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2502872943878174, "best_so_far": 0.09763296693563461}
+{"call": 38653, "smiles": "Cc1ccc(CNC(=O)C[C@@H](C)c2ccc(Cl)cc2)cn1", "score": -1.2899723052978516, "best_so_far": 0.09763296693563461}
+{"call": 38654, "smiles": "CS(=O)(=O)c1ccccc1CNCc1cccc(Cl)c1", "score": -1.4578323364257812, "best_so_far": 0.09763296693563461}
+{"call": 38655, "smiles": "[NH3+][C@@H](CCc1ccccc1)C(=O)NCc1ccc(Br)cc1", "score": -1.5005457401275635, "best_so_far": 0.09763296693563461}
+{"call": 38656, "smiles": "[O-]c1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.1466268301010132, "best_so_far": 0.09763296693563461}
+{"call": 38657, "smiles": "Cc1ccc(CC(=O)NCc2cc3ccccc3o2)cc1", "score": -1.5188637971878052, "best_so_far": 0.09763296693563461}
+{"call": 38658, "smiles": "O=C1C[C@@H]([NH2+]Cc2ccccc2)CN1c1ccc(F)cc1", "score": -1.5377495288848877, "best_so_far": 0.09763296693563461}
+{"call": 38659, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "score": -0.8479940891265869, "best_so_far": 0.09763296693563461}
+{"call": 38660, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2o1", "score": -1.1968261003494263, "best_so_far": 0.09763296693563461}
+{"call": 38661, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Br)c2)CCN1c1ccc(F)cc1", "score": -0.3014419376850128, "best_so_far": 0.09763296693563461}
+{"call": 38662, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccccc2)cc1F", "score": -1.4098674058914185, "best_so_far": 0.09763296693563461}
+{"call": 38663, "smiles": "Cc1cc(NC(=O)c2ccc(C(=O)O)cc2)ccc1F", "score": -1.2108017206192017, "best_so_far": 0.09763296693563461}
+{"call": 38664, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.3554583787918091, "best_so_far": 0.09763296693563461}
+{"call": 38665, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1cccc(I)c1", "score": -1.2724075317382812, "best_so_far": 0.09763296693563461}
+{"call": 38666, "smiles": "CC(C)CC(=O)NCc1cccc(N2CC[NH+](C)CC2)c1", "score": -1.4188880920410156, "best_so_far": 0.09763296693563461}
+{"call": 38667, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5183932781219482, "best_so_far": 0.09763296693563461}
+{"call": 38668, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(I)cc1", "score": -1.2780438661575317, "best_so_far": 0.09763296693563461}
+{"call": 38669, "smiles": "O=C(OCc1ccccc1)c1ccc([N+](=O)[O-])c(Br)c1", "score": -1.3971624374389648, "best_so_far": 0.09763296693563461}
+{"call": 38670, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2244333028793335, "best_so_far": 0.09763296693563461}
+{"call": 38671, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(C)n1", "score": -1.050047755241394, "best_so_far": 0.09763296693563461}
+{"call": 38672, "smiles": "O=C(CCc1ccccc1)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.540317416191101, "best_so_far": 0.09763296693563461}
+{"call": 38673, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)c(Cl)c1", "score": -0.884129524230957, "best_so_far": 0.09763296693563461}
+{"call": 38674, "smiles": "Cc1ccccc1NC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9717709422111511, "best_so_far": 0.09763296693563461}
+{"call": 38675, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -1.0140212774276733, "best_so_far": 0.09763296693563461}
+{"call": 38676, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8981521725654602, "best_so_far": 0.09763296693563461}
+{"call": 38677, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.2724272310733795, "best_so_far": 0.09763296693563461}
+{"call": 38678, "smiles": "Cc1cc(CNS(=O)(=O)c2ccc(F)c(F)c2)ccc1Br", "score": -0.8356639742851257, "best_so_far": 0.09763296693563461}
+{"call": 38679, "smiles": "O=C(NCCc1ccc(F)c(F)c1)c1ccc(Br)cc1Cl", "score": -0.7484554648399353, "best_so_far": 0.09763296693563461}
+{"call": 38680, "smiles": "O=C(NC[C@@H](O)Cc1ccccc1)c1ccc(F)c(F)c1", "score": -1.3426774740219116, "best_so_far": 0.09763296693563461}
+{"call": 38681, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34956812858581543, "best_so_far": 0.09763296693563461}
+{"call": 38682, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(O)c(C)c3)CC2)nc(C)n1", "score": -0.481601357460022, "best_so_far": 0.09763296693563461}
+{"call": 38683, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1O", "score": -0.6061903238296509, "best_so_far": 0.09763296693563461}
+{"call": 38684, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5205060839653015, "best_so_far": 0.09763296693563461}
+{"call": 38685, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.4661601185798645, "best_so_far": 0.09763296693563461}
+{"call": 38686, "smiles": "C[C@@H]1CN(C(=O)c2ccc(O)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.6318463087081909, "best_so_far": 0.09763296693563461}
+{"call": 38687, "smiles": "O=C(NC[C@@H](O)c1ccc(Br)cc1)c1ccc(F)c(F)c1", "score": -1.0390198230743408, "best_so_far": 0.09763296693563461}
+{"call": 38688, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c(C)c3)C2=O)cc1", "score": -0.8085612058639526, "best_so_far": 0.09763296693563461}
+{"call": 38689, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(O)c3)CC2)cc1C", "score": -0.6435811519622803, "best_so_far": 0.09763296693563461}
+{"call": 38690, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.6348881125450134, "best_so_far": 0.09763296693563461}
+{"call": 38691, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1N", "score": -0.42633965611457825, "best_so_far": 0.09763296693563461}
+{"call": 38692, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4655002951622009, "best_so_far": 0.09763296693563461}
+{"call": 38693, "smiles": "NC(=O)c1ccc(NC(=O)c2ccc(F)c(F)c2)cc1", "score": -1.1638178825378418, "best_so_far": 0.09763296693563461}
+{"call": 38694, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2sccc2c1", "score": -0.9047439098358154, "best_so_far": 0.09763296693563461}
+{"call": 38695, "smiles": "CC(=O)c1ccc(NC(=O)c2ccc(C)c(F)c2)cc1", "score": -1.1610935926437378, "best_so_far": 0.09763296693563461}
+{"call": 38696, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.9061751365661621, "best_so_far": 0.09763296693563461}
+{"call": 38697, "smiles": "O=S(=O)(NCc1ccc(F)c(F)c1)c1ccc(O)c(F)c1", "score": -0.9796810746192932, "best_so_far": 0.09763296693563461}
+{"call": 38698, "smiles": "Cc1cc(S(=O)(=O)NCc2ccc(F)c(F)c2)ccc1F", "score": -0.9233235120773315, "best_so_far": 0.09763296693563461}
+{"call": 38699, "smiles": "Cc1cc(S(=O)(=O)NCc2ccc(Cl)c(F)c2)ccc1F", "score": -0.8295787572860718, "best_so_far": 0.09763296693563461}
+{"call": 38700, "smiles": "Nc1cc(S(=O)(=O)NCc2ccc(F)c(F)c2)ccc1F", "score": -0.858913004398346, "best_so_far": 0.09763296693563461}
+{"call": 38701, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(Br)cc3)[nH]c2c1", "score": -0.8415956497192383, "best_so_far": 0.09763296693563461}
+{"call": 38702, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(S)cc3)cc2[nH]1", "score": -1.0644235610961914, "best_so_far": 0.09763296693563461}
+{"call": 38703, "smiles": "O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)CCCC2", "score": -1.148404598236084, "best_so_far": 0.09763296693563461}
+{"call": 38704, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2[nH]1", "score": -0.812942385673523, "best_so_far": 0.09763296693563461}
+{"call": 38705, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Br)c1", "score": -0.9674703478813171, "best_so_far": 0.09763296693563461}
+{"call": 38706, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8095206022262573, "best_so_far": 0.09763296693563461}
+{"call": 38707, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9568853378295898, "best_so_far": 0.09763296693563461}
+{"call": 38708, "smiles": "O=C(Nc1ccc(Br)cc1F)C1CCN(c2ccccn2)CC1", "score": -0.7708178758621216, "best_so_far": 0.09763296693563461}
+{"call": 38709, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.056701898574829, "best_so_far": 0.09763296693563461}
+{"call": 38710, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(Nc2ccccc2)CC1", "score": -0.9931830763816833, "best_so_far": 0.09763296693563461}
+{"call": 38711, "smiles": "O=C(Nc1cccnc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8134365081787109, "best_so_far": 0.09763296693563461}
+{"call": 38712, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9947947859764099, "best_so_far": 0.09763296693563461}
+{"call": 38713, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4756832420825958, "best_so_far": 0.09763296693563461}
+{"call": 38714, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2743823230266571, "best_so_far": 0.09763296693563461}
+{"call": 38715, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.34760501980781555, "best_so_far": 0.09763296693563461}
+{"call": 38716, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1N", "score": -0.49830809235572815, "best_so_far": 0.09763296693563461}
+{"call": 38717, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4202185869216919, "best_so_far": 0.09763296693563461}
+{"call": 38718, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4131612181663513, "best_so_far": 0.09763296693563461}
+{"call": 38719, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5738458633422852, "best_so_far": 0.09763296693563461}
+{"call": 38720, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.40552666783332825, "best_so_far": 0.09763296693563461}
+{"call": 38721, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1O", "score": -0.7060819864273071, "best_so_far": 0.09763296693563461}
+{"call": 38722, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4763408601284027, "best_so_far": 0.09763296693563461}
+{"call": 38723, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Br", "score": -0.3910374641418457, "best_so_far": 0.09763296693563461}
+{"call": 38724, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4735773503780365, "best_so_far": 0.09763296693563461}
+{"call": 38725, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.5402227640151978, "best_so_far": 0.09763296693563461}
+{"call": 38726, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.49530282616615295, "best_so_far": 0.09763296693563461}
+{"call": 38727, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5047738552093506, "best_so_far": 0.09763296693563461}
+{"call": 38728, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.4772202968597412, "best_so_far": 0.09763296693563461}
+{"call": 38729, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(F)c3)CC2)ccc1F", "score": -0.4055122435092926, "best_so_far": 0.09763296693563461}
+{"call": 38730, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4439879357814789, "best_so_far": 0.09763296693563461}
+{"call": 38731, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.4974016547203064, "best_so_far": 0.09763296693563461}
+{"call": 38732, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4798090159893036, "best_so_far": 0.09763296693563461}
+{"call": 38733, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5425894260406494, "best_so_far": 0.09763296693563461}
+{"call": 38734, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5348132848739624, "best_so_far": 0.09763296693563461}
+{"call": 38735, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.34946244955062866, "best_so_far": 0.09763296693563461}
+{"call": 38736, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1O", "score": -0.6101331114768982, "best_so_far": 0.09763296693563461}
+{"call": 38737, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.44131746888160706, "best_so_far": 0.09763296693563461}
+{"call": 38738, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4899238348007202, "best_so_far": 0.09763296693563461}
+{"call": 38739, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.48103901743888855, "best_so_far": 0.09763296693563461}
+{"call": 38740, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5700850486755371, "best_so_far": 0.09763296693563461}
+{"call": 38741, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@H]2C)ccc1F", "score": -0.6610327959060669, "best_so_far": 0.09763296693563461}
+{"call": 38742, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)C[C@@H]2C)cc1F", "score": -0.6555801630020142, "best_so_far": 0.09763296693563461}
+{"call": 38743, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)C[C@@H]2C)cc1C", "score": -0.6219916939735413, "best_so_far": 0.09763296693563461}
+{"call": 38744, "smiles": "C[NH+]1CCN(C(=O)c2ccc(F)c(Cl)c2)[C@H](c2ccc(F)cc2)C1", "score": -0.4267711341381073, "best_so_far": 0.09763296693563461}
+{"call": 38745, "smiles": "CCC1CCN(C(=O)c2ccc(-c3ccc(F)cc3)nn2)CC1", "score": -0.715681791305542, "best_so_far": 0.09763296693563461}
+{"call": 38746, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4433400630950928, "best_so_far": 0.09763296693563461}
+{"call": 38747, "smiles": "COc1cc(Cl)ccc1NC(=O)Cc1ccc(F)cc1F", "score": -0.8835246562957764, "best_so_far": 0.09763296693563461}
+{"call": 38748, "smiles": "O=C(c1cccs1)N1CC[NH+](C[C@H]2CC[NH+]3CCC[C@H]3C2)CC1", "score": -1.0469704866409302, "best_so_far": 0.09763296693563461}
+{"call": 38749, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(F)ncc1F", "score": -0.6913607716560364, "best_so_far": 0.09763296693563461}
+{"call": 38750, "smiles": "Fc1cccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1", "score": -1.2039457559585571, "best_so_far": 0.09763296693563461}
+{"call": 38751, "smiles": "C[C@@H](C(=O)NCCc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.0537980794906616, "best_so_far": 0.09763296693563461}
+{"call": 38752, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccncc1F", "score": -0.995934247970581, "best_so_far": 0.09763296693563461}
+{"call": 38753, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccccc1-c1ccccc1", "score": -0.9256201982498169, "best_so_far": 0.09763296693563461}
+{"call": 38754, "smiles": "O=C(Cc1ccccc1Cl)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.3112318515777588, "best_so_far": 0.09763296693563461}
+{"call": 38755, "smiles": "O=C(C(O)=Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1", "score": -1.0688419342041016, "best_so_far": 0.09763296693563461}
+{"call": 38756, "smiles": "O=C(C[C@@H](O)c1ccc(F)cc1)NCc1ccc(F)cc1", "score": -1.3547375202178955, "best_so_far": 0.09763296693563461}
+{"call": 38757, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9677980542182922, "best_so_far": 0.09763296693563461}
+{"call": 38758, "smiles": "O=C(Nc1ccc(Br)cc1O)C1CCN(c2ccccc2)CC1", "score": -0.9770359396934509, "best_so_far": 0.09763296693563461}
+{"call": 38759, "smiles": "Cc1ccc(C[C@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1", "score": -1.2753368616104126, "best_so_far": 0.09763296693563461}
+{"call": 38760, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2321802377700806, "best_so_far": 0.09763296693563461}
+{"call": 38761, "smiles": "[NH3+][C@H](CC(=O)NCc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.1453248262405396, "best_so_far": 0.09763296693563461}
+{"call": 38762, "smiles": "COc1ccc([C@@H](C)NCc2ccc(Br)cc2)cc1", "score": -1.4274016618728638, "best_so_far": 0.09763296693563461}
+{"call": 38763, "smiles": "O=C(CC[NH+]1CCCC1)N[C@H]1C[C@H](c2ccc(F)cc2)C1", "score": -1.3959342241287231, "best_so_far": 0.09763296693563461}
+{"call": 38764, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Br)cc1F", "score": -0.986743688583374, "best_so_far": 0.09763296693563461}
+{"call": 38765, "smiles": "O=C(Nc1ccc(Br)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -0.8618563413619995, "best_so_far": 0.09763296693563461}
+{"call": 38766, "smiles": "O=C(CC1=CCCCC1)N[C@H]1CCC[C@@H]1Cc1ccccc1", "score": -1.5850558280944824, "best_so_far": 0.09763296693563461}
+{"call": 38767, "smiles": "C[NH+]1CCN(C(=O)c2ccccc2I)[C@@H](Cc2ccccc2)C1", "score": -0.9731349945068359, "best_so_far": 0.09763296693563461}
+{"call": 38768, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1169615983963013, "best_so_far": 0.09763296693563461}
+{"call": 38769, "smiles": "CC1CCC(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)CC1", "score": -1.254421591758728, "best_so_far": 0.09763296693563461}
+{"call": 38770, "smiles": "Cc1ccc(-c2nnsc2C(=O)N[C@H]2CCC2(C)C)cc1", "score": -0.8248006701469421, "best_so_far": 0.09763296693563461}
+{"call": 38771, "smiles": "O=C([O-])C1CCN(C2CCN(C(=O)c3cccs3)CC2)CC1", "score": -1.01860773563385, "best_so_far": 0.09763296693563461}
+{"call": 38772, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202049255371094, "best_so_far": 0.09763296693563461}
+{"call": 38773, "smiles": "Fc1ccc(-c2cc(F)ccc2NCC2CCCCC2)cc1", "score": -1.056566834449768, "best_so_far": 0.09763296693563461}
+{"call": 38774, "smiles": "CC(C)N1CCc2cc(C(=O)Nc3ccccc3)ccc21", "score": -1.2437458038330078, "best_so_far": 0.09763296693563461}
+{"call": 38775, "smiles": "Cc1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1", "score": -1.2314915657043457, "best_so_far": 0.09763296693563461}
+{"call": 38776, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9971978664398193, "best_so_far": 0.09763296693563461}
+{"call": 38777, "smiles": "O=C(NC1CCN(c2ccc(O)cc2Cl)CC1)c1ccccc1", "score": -1.0126183032989502, "best_so_far": 0.09763296693563461}
+{"call": 38778, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3N)CC2)cc1", "score": -1.0597333908081055, "best_so_far": 0.09763296693563461}
+{"call": 38779, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2nc(O)[nH]c2c1", "score": -1.0636037588119507, "best_so_far": 0.09763296693563461}
+{"call": 38780, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2F)CC1", "score": -0.8966997861862183, "best_so_far": 0.09763296693563461}
+{"call": 38781, "smiles": "COC1CCN(C(=O)C2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0349187850952148, "best_so_far": 0.09763296693563461}
+{"call": 38782, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(Oc2ccccc2)CC1", "score": -1.0135537385940552, "best_so_far": 0.09763296693563461}
+{"call": 38783, "smiles": "O=C(Nc1ccc(Cl)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.8830778002738953, "best_so_far": 0.09763296693563461}
+{"call": 38784, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1", "score": -1.1606512069702148, "best_so_far": 0.09763296693563461}
+{"call": 38785, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F", "score": -1.0368108749389648, "best_so_far": 0.09763296693563461}
+{"call": 38786, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cn1", "score": -0.9953128695487976, "best_so_far": 0.09763296693563461}
+{"call": 38787, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39375022053718567, "best_so_far": 0.09763296693563461}
+{"call": 38788, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ncccc3C)CC2)cc1", "score": -1.0159765481948853, "best_so_far": 0.09763296693563461}
+{"call": 38789, "smiles": "O=C(NCc1ccccc1)Nc1ccc(I)cc1", "score": -1.5727440118789673, "best_so_far": 0.09763296693563461}
+{"call": 38790, "smiles": "Fc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1Cl", "score": -1.2157753705978394, "best_so_far": 0.09763296693563461}
+{"call": 38791, "smiles": "c1ccc(CN2CCN3CC[NH+](Cc4ccccc4)C[C@H]3C2)cc1", "score": -1.3998370170593262, "best_so_far": 0.09763296693563461}
+{"call": 38792, "smiles": "Cc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.8985812067985535, "best_so_far": 0.09763296693563461}
+{"call": 38793, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)Cc1ccc(-c2ccccc2)cc1", "score": -1.313554048538208, "best_so_far": 0.09763296693563461}
+{"call": 38794, "smiles": "Cc1noc(C)c1[C@H](O)CNC(=O)Cc1ccc(Br)cc1", "score": -1.053728699684143, "best_so_far": 0.09763296693563461}
+{"call": 38795, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.787551760673523, "best_so_far": 0.09763296693563461}
+{"call": 38796, "smiles": "C[C@@H]1C[C@H](C)C[NH+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.8918841481208801, "best_so_far": 0.09763296693563461}
+{"call": 38797, "smiles": "COc1ccccc1[C@H]1C[C@H](O)C[NH+]1Cc1ccc(O)cc1", "score": -1.3299460411071777, "best_so_far": 0.09763296693563461}
+{"call": 38798, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9954930543899536, "best_so_far": 0.09763296693563461}
+{"call": 38799, "smiles": "CC(C)CN=C(O)C1CCCN(Cc2ccccc2-c2ccccc2)C1", "score": -1.0296192169189453, "best_so_far": 0.09763296693563461}
+{"call": 38800, "smiles": "COc1ccccc1C(=O)NC[C@@H]1CC[NH+](C)C1", "score": -1.609755516052246, "best_so_far": 0.09763296693563461}
+{"call": 38801, "smiles": "Cn1cc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cn1", "score": -1.2581944465637207, "best_so_far": 0.09763296693563461}
+{"call": 38802, "smiles": "CC(C)CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.1037455797195435, "best_so_far": 0.09763296693563461}
+{"call": 38803, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.137102723121643, "best_so_far": 0.09763296693563461}
+{"call": 38804, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Br)cc2)o1", "score": -1.1969008445739746, "best_so_far": 0.09763296693563461}
+{"call": 38805, "smiles": "O=C(Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1ccn[nH]1", "score": -0.9874069690704346, "best_so_far": 0.09763296693563461}
+{"call": 38806, "smiles": "O=C(NC1CCC(=O)N(c2ccccc2)C1)c1ccccc1", "score": -1.397799015045166, "best_so_far": 0.09763296693563461}
+{"call": 38807, "smiles": "Cc1cccc(C(=O)N[C@H]2CCCN(c3ccccc3)CC2)c1", "score": -1.3300725221633911, "best_so_far": 0.09763296693563461}
+{"call": 38808, "smiles": "O=C(Nc1cc(Cl)ccc1F)c1cccc(N2CCOCC2)c1", "score": -0.9690093994140625, "best_so_far": 0.09763296693563461}
+{"call": 38809, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3423057794570923, "best_so_far": 0.09763296693563461}
+{"call": 38810, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4n3)CC2)cc1", "score": -0.6002207398414612, "best_so_far": 0.09763296693563461}
+{"call": 38811, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4734964072704315, "best_so_far": 0.09763296693563461}
+{"call": 38812, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0833932161331177, "best_so_far": 0.09763296693563461}
+{"call": 38813, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6642777323722839, "best_so_far": 0.09763296693563461}
+{"call": 38814, "smiles": "O=C(Cc1ccccc1[O-])N1CCN(Cc2ccccc2)CC1", "score": -1.4388141632080078, "best_so_far": 0.09763296693563461}
+{"call": 38815, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7006421089172363, "best_so_far": 0.09763296693563461}
+{"call": 38816, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.6143876910209656, "best_so_far": 0.09763296693563461}
+{"call": 38817, "smiles": "O=C(c1ccc(F)cc1O)N1CCC(Oc2ccccc2)CC1", "score": -1.3094041347503662, "best_so_far": 0.09763296693563461}
+{"call": 38818, "smiles": "CS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccccc3)CC2)c1", "score": -1.1566569805145264, "best_so_far": 0.09763296693563461}
+{"call": 38819, "smiles": "Cc1ccc(O)c(C(=O)N2CCC(Oc3ccccc3)CC2)c1", "score": -1.2622039318084717, "best_so_far": 0.09763296693563461}
+{"call": 38820, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCC(c2ccccc2)CC1", "score": -1.0721733570098877, "best_so_far": 0.09763296693563461}
+{"call": 38821, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1", "score": -1.0154708623886108, "best_so_far": 0.09763296693563461}
+{"call": 38822, "smiles": "C[C@@H]1C[NH+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C[C@H](C)O1", "score": -1.0165774822235107, "best_so_far": 0.09763296693563461}
+{"call": 38823, "smiles": "Cc1ccc(N2CCN(C(=O)C[NH+]3CCOC(C)(C)C3)CC2)cc1", "score": -1.2734251022338867, "best_so_far": 0.09763296693563461}
+{"call": 38824, "smiles": "CC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)cc2)CC1", "score": -1.541980504989624, "best_so_far": 0.09763296693563461}
+{"call": 38825, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1014662981033325, "best_so_far": 0.09763296693563461}
+{"call": 38826, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210078716278076, "best_so_far": 0.09763296693563461}
+{"call": 38827, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0722501277923584, "best_so_far": 0.09763296693563461}
+{"call": 38828, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.0854123830795288, "best_so_far": 0.09763296693563461}
+{"call": 38829, "smiles": "Fc1cc(CNc2ccc(-c3ccccc3)cc2)ccc1Cl", "score": -1.123626947402954, "best_so_far": 0.09763296693563461}
+{"call": 38830, "smiles": "Cc1cc(NCc2ccc(-c3ccccc3)cc2)ccc1Cl", "score": -1.1790748834609985, "best_so_far": 0.09763296693563461}
+{"call": 38831, "smiles": "Oc1nc(COc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "score": -1.195693016052246, "best_so_far": 0.09763296693563461}
+{"call": 38832, "smiles": "Oc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.9941532015800476, "best_so_far": 0.09763296693563461}
+{"call": 38833, "smiles": "C[C@H]1C[C@@H](NC(=O)c2ccccc2F)CCN1c1ccccc1", "score": -1.0133119821548462, "best_so_far": 0.09763296693563461}
+{"call": 38834, "smiles": "O=C(Nc1cccc(N2CCOCC2)c1)c1ccc(Cl)cc1Cl", "score": -0.9033843874931335, "best_so_far": 0.09763296693563461}
+{"call": 38835, "smiles": "O=C(Nc1ccc(Br)cc1F)c1cccc(-c2ccccc2)c1", "score": -1.056673288345337, "best_so_far": 0.09763296693563461}
+{"call": 38836, "smiles": "O=C(Nc1ccc(F)cc1F)c1cccc(-c2ccccc2)n1", "score": -0.912022054195404, "best_so_far": 0.09763296693563461}
+{"call": 38837, "smiles": "O=C(c1cccs1)N1CCc2cnn(Cc3ccccc3)c2C1", "score": -0.9579451084136963, "best_so_far": 0.09763296693563461}
+{"call": 38838, "smiles": "O=C(Nc1nc2ccccc2n1-c1ccccc1)c1cccs1", "score": -0.9882960319519043, "best_so_far": 0.09763296693563461}
+{"call": 38839, "smiles": "O=C(Nc1nc2ccc(-c3ccccc3)cc2o1)c1cccs1", "score": -1.0857988595962524, "best_so_far": 0.09763296693563461}
+{"call": 38840, "smiles": "O=C(Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1ccco1", "score": -1.0916328430175781, "best_so_far": 0.09763296693563461}
+{"call": 38841, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.623073399066925, "best_so_far": 0.09763296693563461}
+{"call": 38842, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7610066533088684, "best_so_far": 0.09763296693563461}
+{"call": 38843, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8165004253387451, "best_so_far": 0.09763296693563461}
+{"call": 38844, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6010758280754089, "best_so_far": 0.09763296693563461}
+{"call": 38845, "smiles": "Cc1ccc2nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5508222579956055, "best_so_far": 0.09763296693563461}
+{"call": 38846, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3ccc(I)cc3)CC2)c1", "score": -0.7252253293991089, "best_so_far": 0.09763296693563461}
+{"call": 38847, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0877172946929932, "best_so_far": 0.09763296693563461}
+{"call": 38848, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3973320722579956, "best_so_far": 0.09763296693563461}
+{"call": 38849, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1O", "score": -0.9030718803405762, "best_so_far": 0.09763296693563461}
+{"call": 38850, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1", "score": -0.7354757785797119, "best_so_far": 0.09763296693563461}
+{"call": 38851, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7571543455123901, "best_so_far": 0.09763296693563461}
+{"call": 38852, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7885853052139282, "best_so_far": 0.09763296693563461}
+{"call": 38853, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6889938712120056, "best_so_far": 0.09763296693563461}
+{"call": 38854, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8617087602615356, "best_so_far": 0.09763296693563461}
+{"call": 38855, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7889604568481445, "best_so_far": 0.09763296693563461}
+{"call": 38856, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7888929843902588, "best_so_far": 0.09763296693563461}
+{"call": 38857, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(Cl)c3)CC2)cc1", "score": -0.7295598387718201, "best_so_far": 0.09763296693563461}
+{"call": 38858, "smiles": "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6009197235107422, "best_so_far": 0.09763296693563461}
+{"call": 38859, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7275403141975403, "best_so_far": 0.09763296693563461}
+{"call": 38860, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7006454467773438, "best_so_far": 0.09763296693563461}
+{"call": 38861, "smiles": "Nc1cc(Br)ccc1C(=O)Nc1cccc(N2CCOCC2)c1", "score": -0.9695919156074524, "best_so_far": 0.09763296693563461}
+{"call": 38862, "smiles": "Cc1ncc(F)cc1C(=O)Nc1cccc(N2CCOCC2)c1", "score": -0.9535014629364014, "best_so_far": 0.09763296693563461}
+{"call": 38863, "smiles": "O=C(Nc1cccc(N2CCOCC2)c1)c1cc(F)ccc1F", "score": -1.0410629510879517, "best_so_far": 0.09763296693563461}
+{"call": 38864, "smiles": "Nc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)c([O-])c1", "score": -1.141685128211975, "best_so_far": 0.09763296693563461}
+{"call": 38865, "smiles": "Cc1cc(F)ccc1NC(=O)c1cccc(-c2ccccc2)n1", "score": -0.9712954163551331, "best_so_far": 0.09763296693563461}
+{"call": 38866, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1cccc(-c2ccccc2)n1", "score": -0.9089071154594421, "best_so_far": 0.09763296693563461}
+{"call": 38867, "smiles": "Cc1ccc(N)cc1NC(=O)c1cccc(-c2ccccc2)n1", "score": -0.9874624013900757, "best_so_far": 0.09763296693563461}
+{"call": 38868, "smiles": "Cc1cc(O)ccc1NC(=O)c1cccc(-c2ccccc2)n1", "score": -1.0585079193115234, "best_so_far": 0.09763296693563461}
+{"call": 38869, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9948270320892334, "best_so_far": 0.09763296693563461}
+{"call": 38870, "smiles": "Cc1cccc(NC(=O)N2CCN(c3ccccc3F)CC2)c1", "score": -1.06056809425354, "best_so_far": 0.09763296693563461}
+{"call": 38871, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210167527198792, "best_so_far": 0.09763296693563461}
+{"call": 38872, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9170876741409302, "best_so_far": 0.09763296693563461}
+{"call": 38873, "smiles": "O=C(CCC1CCOCC1)NCc1ccc2c(c1)CCO2", "score": -1.5489057302474976, "best_so_far": 0.09763296693563461}
+{"call": 38874, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1452645063400269, "best_so_far": 0.09763296693563461}
+{"call": 38875, "smiles": "C[C@@H]1C[C@H](NC(=O)NCc2ccccc2)CCO1", "score": -1.6931030750274658, "best_so_far": 0.09763296693563461}
+{"call": 38876, "smiles": "C[C@](O)(CNC(=O)c1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2671082019805908, "best_so_far": 0.09763296693563461}
+{"call": 38877, "smiles": "Cc1nc2cc(C(=O)NCc3cccc(Cl)c3)ccc2[nH]1", "score": -0.9801625609397888, "best_so_far": 0.09763296693563461}
+{"call": 38878, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.8520981669425964, "best_so_far": 0.09763296693563461}
+{"call": 38879, "smiles": "Cc1nn(C)cc1C(=O)NC1CC(c2ccc(Cl)cc2)C1", "score": -0.8734270930290222, "best_so_far": 0.09763296693563461}
+{"call": 38880, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)cn1", "score": -0.8444239497184753, "best_so_far": 0.09763296693563461}
+{"call": 38881, "smiles": "Cn1cc([C@H]2CCC[C@@H]2[NH2+]Cc2nc3ccccc3s2)cn1", "score": -0.7879335284233093, "best_so_far": 0.09763296693563461}
+{"call": 38882, "smiles": "C[NH+]1CCC[C@@H](C(=O)NCCc2ccc3c(c2)OCO3)C1", "score": -1.3787211179733276, "best_so_far": 0.09763296693563461}
+{"call": 38883, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3739867210388184, "best_so_far": 0.09763296693563461}
+{"call": 38884, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1", "score": -1.038448691368103, "best_so_far": 0.09763296693563461}
+{"call": 38885, "smiles": "Cc1ccccc1CC(=O)N1CCNCC1", "score": -1.722459316253662, "best_so_far": 0.09763296693563461}
+{"call": 38886, "smiles": "C[C@@H](NC(=O)c1cc(F)c(F)cc1F)c1ccc(Br)cc1", "score": -0.49193090200424194, "best_so_far": 0.09763296693563461}
+{"call": 38887, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccc2)cc1", "score": -1.5248886346817017, "best_so_far": 0.09763296693563461}
+{"call": 38888, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@@H]2C1)c1cc(-c2ccccc2)on1", "score": -1.1245932579040527, "best_so_far": 0.09763296693563461}
+{"call": 38889, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.9139901995658875, "best_so_far": 0.09763296693563461}
+{"call": 38890, "smiles": "Cc1ccc(CCNC(=O)N2CCC3(CCCO3)CC2)s1", "score": -1.5095936059951782, "best_so_far": 0.09763296693563461}
+{"call": 38891, "smiles": "O=C(Cc1ccccc1)N[C@@H]1CCN(c2ccccc2)C1O", "score": -1.5462499856948853, "best_so_far": 0.09763296693563461}
+{"call": 38892, "smiles": "COc1ccc(-c2nnc(S)n2Cc2ccc(O)cc2)cc1", "score": -1.0028787851333618, "best_so_far": 0.09763296693563461}
+{"call": 38893, "smiles": "O=C(Nc1cc2ccccc2s1)N1CCC(C2CCCC2)CC1", "score": -0.9753854274749756, "best_so_far": 0.09763296693563461}
+{"call": 38894, "smiles": "CC(C)(O)CC(=O)Nc1ccc(OC2CCCCC2)cc1", "score": -1.5979862213134766, "best_so_far": 0.09763296693563461}
+{"call": 38895, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.071668028831482, "best_so_far": 0.09763296693563461}
+{"call": 38896, "smiles": "C[C@@H]1CN(C(=O)N[C@@H]2CCCO[C@H]2c2ccccc2)CCCO1", "score": -1.4647465944290161, "best_so_far": 0.09763296693563461}
+{"call": 38897, "smiles": "CC(=O)N1CCN(C(=O)COc2cccc(Cl)c2)CC1", "score": -1.3393709659576416, "best_so_far": 0.09763296693563461}
+{"call": 38898, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2[O-])CC1", "score": -1.2106467485427856, "best_so_far": 0.09763296693563461}
+{"call": 38899, "smiles": "O=C(c1ccc(F)cc1)N1CCCC[C@@H]1Cc1ccccc1F", "score": -0.9468662142753601, "best_so_far": 0.09763296693563461}
+{"call": 38900, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3N)CC2)cc1", "score": -1.0653865337371826, "best_so_far": 0.09763296693563461}
+{"call": 38901, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1135145425796509, "best_so_far": 0.09763296693563461}
+{"call": 38902, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(N)c1", "score": -1.11195969581604, "best_so_far": 0.09763296693563461}
+{"call": 38903, "smiles": "O=C(Nc1ccc(O)cc1)c1ccc(N2CCNC2=O)cc1", "score": -1.2481215000152588, "best_so_far": 0.09763296693563461}
+{"call": 38904, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0671360492706299, "best_so_far": 0.09763296693563461}
+{"call": 38905, "smiles": "CN(C)c1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1", "score": -1.1015139818191528, "best_so_far": 0.09763296693563461}
+{"call": 38906, "smiles": "C[C@@H](CC(=O)N1C[C@H](C)OC[C@@H]1C)NC(=O)c1ccccc1", "score": -1.369024634361267, "best_so_far": 0.09763296693563461}
+{"call": 38907, "smiles": "CCC(N)C(=O)c1ccc(NC(=O)c2ccccc2[NH3+])cc1", "score": -1.2308827638626099, "best_so_far": 0.09763296693563461}
+{"call": 38908, "smiles": "CC(CC(=O)O)NC(=O)c1ccc(N2CCCCC2C)cc1", "score": -1.20827317237854, "best_so_far": 0.09763296693563461}
+{"call": 38909, "smiles": "C[C@H]1CN(C(=O)NCc2cc3ccccc3o2)C[C@H](C)O1", "score": -1.4039205312728882, "best_so_far": 0.09763296693563461}
+{"call": 38910, "smiles": "O=C(Nc1cnn(-c2ccccc2)c1)c1cc2ccccc2o1", "score": -1.2247613668441772, "best_so_far": 0.09763296693563461}
+{"call": 38911, "smiles": "O=C(NC1CC[NH+](C2CCCC2)CC1)c1cc2ccccc2o1", "score": -1.1615058183670044, "best_so_far": 0.09763296693563461}
+{"call": 38912, "smiles": "O=C(Nc1ccnn1C1CCCCC1)c1cc2ccccc2[nH]1", "score": -1.1462501287460327, "best_so_far": 0.09763296693563461}
+{"call": 38913, "smiles": "Cc1cccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)c1", "score": -1.1124218702316284, "best_so_far": 0.09763296693563461}
+{"call": 38914, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.3788890838623047, "best_so_far": 0.09763296693563461}
+{"call": 38915, "smiles": "O=C(N[C@@H]1CCC(=O)N(c2ccccc2)C1)c1ccccc1", "score": -1.4120839834213257, "best_so_far": 0.09763296693563461}
+{"call": 38916, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCCN(c2ccccc2)CC1", "score": -1.2449580430984497, "best_so_far": 0.09763296693563461}
+{"call": 38917, "smiles": "O=C(N[C@H]1CCN(C2CCCCC2)C1=O)c1ccc(O)nc1", "score": -1.0768367052078247, "best_so_far": 0.09763296693563461}
+{"call": 38918, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(c2ccccc2Br)CC1", "score": -0.8546651601791382, "best_so_far": 0.09763296693563461}
+{"call": 38919, "smiles": "O=C(N[C@H]1CC=CCC1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.2184325456619263, "best_so_far": 0.09763296693563461}
+{"call": 38920, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cc1", "score": -1.036060094833374, "best_so_far": 0.09763296693563461}
+{"call": 38921, "smiles": "Cc1ccc(NC(=O)C2(c3ccc(Br)cc3)CCC2)cn1", "score": -1.2197117805480957, "best_so_far": 0.09763296693563461}
+{"call": 38922, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1849350929260254, "best_so_far": 0.09763296693563461}
+{"call": 38923, "smiles": "C[C@H]1C[C@@H](NC(=O)C2(c3ccc(Cl)cc3)CCC2)CCO1", "score": -1.2812262773513794, "best_so_far": 0.09763296693563461}
+{"call": 38924, "smiles": "Cc1nn(C)cc1C(=O)NC1CC(c2ccc(F)cc2)C1", "score": -0.8172778487205505, "best_so_far": 0.09763296693563461}
+{"call": 38925, "smiles": "CC(C)[C@H](Cl)C(=O)NC1CC[NH+](Cc2ccccc2)CC1", "score": -1.432198166847229, "best_so_far": 0.09763296693563461}
+{"call": 38926, "smiles": "Fc1ccc(Br)cc1N1CCC(NCc2ccccc2)CC1", "score": -1.1239734888076782, "best_so_far": 0.09763296693563461}
+{"call": 38927, "smiles": "C[NH+]1CC[C@]2(CCCN(C(=O)NCc3ccccc3)C2)C1", "score": -1.5582784414291382, "best_so_far": 0.09763296693563461}
+{"call": 38928, "smiles": "O=C(NCc1ccccc1)N1CCC=C(c2ccccc2)C1", "score": -1.5369521379470825, "best_so_far": 0.09763296693563461}
+{"call": 38929, "smiles": "[NH3+]C[C@H]1CCCCN1C(=O)c1ccc(-c2ccc(Br)cc2)nc1", "score": -0.7965515851974487, "best_so_far": 0.09763296693563461}
+{"call": 38930, "smiles": "Cc1ccc(C(=O)N2CCCC[C@@H]2CCc2ccccc2)nn1", "score": -1.091591477394104, "best_so_far": 0.09763296693563461}
+{"call": 38931, "smiles": "CCC1CCCCN1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9286102652549744, "best_so_far": 0.09763296693563461}
+{"call": 38932, "smiles": "O=C(c1ccccc1Br)N1CCCCC1Cc1ccc(F)cc1", "score": -0.9650572538375854, "best_so_far": 0.09763296693563461}
+{"call": 38933, "smiles": "O=C(Nc1ccccc1)C(=O)N1CCC(c2cc[nH]n2)CC1", "score": -1.3160988092422485, "best_so_far": 0.09763296693563461}
+{"call": 38934, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2[nH]cnc2c1", "score": -1.0460047721862793, "best_so_far": 0.09763296693563461}
+{"call": 38935, "smiles": "O=C(C[NH+]1CCC([NH+]2CCCC2)CC1)Nc1nnc(Br)s1", "score": -0.7970138788223267, "best_so_far": 0.09763296693563461}
+{"call": 38936, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1c[nH]c2ccccc12", "score": -1.1230673789978027, "best_so_far": 0.09763296693563461}
+{"call": 38937, "smiles": "CC[C@H]1CCCCN1C(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1488661766052246, "best_so_far": 0.09763296693563461}
+{"call": 38938, "smiles": "O=C([O-])[C@H]1CCCCN1C(=O)c1ccccc1-c1nn[n-]n1", "score": -0.8502878546714783, "best_so_far": 0.09763296693563461}
+{"call": 38939, "smiles": "O=C([O-])[C@@H]1CCCCN1C(=O)c1ccccc1-c1nn[n-]n1", "score": -0.9497788548469543, "best_so_far": 0.09763296693563461}
+{"call": 38940, "smiles": "CC[C@H]1CCCCN1C(=O)c1ccccc1N1CCNC1=O", "score": -0.9820834994316101, "best_so_far": 0.09763296693563461}
+{"call": 38941, "smiles": "Cc1csc(NC(=O)C[NH+]2CCC(n3cccn3)CC2)n1", "score": -1.1699302196502686, "best_so_far": 0.09763296693563461}
+{"call": 38942, "smiles": "O=C(C[NH+]1CCC(n2cccn2)CC1)Nc1nc(Cl)cs1", "score": -1.0624638795852661, "best_so_far": 0.09763296693563461}
+{"call": 38943, "smiles": "Cc1ccc(NC(=O)C[NH+]2CCC(c3nn[n-]n3)CC2)o1", "score": -1.2225431203842163, "best_so_far": 0.09763296693563461}
+{"call": 38944, "smiles": "Cc1cnc(NC(=O)C[NH+]2CCC(c3nccs3)CC2)s1", "score": -1.0227690935134888, "best_so_far": 0.09763296693563461}
+{"call": 38945, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(Cl)cc1", "score": -0.9450445175170898, "best_so_far": 0.09763296693563461}
+{"call": 38946, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(O)cc1", "score": -1.127575159072876, "best_so_far": 0.09763296693563461}
+{"call": 38947, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(O)cc1", "score": -1.1275694370269775, "best_so_far": 0.09763296693563461}
+{"call": 38948, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0093721151351929, "best_so_far": 0.09763296693563461}
+{"call": 38949, "smiles": "Nc1ccc(NC(=O)N2CCC[C@H](c3ccccc3F)C2)cc1", "score": -0.9867600202560425, "best_so_far": 0.09763296693563461}
+{"call": 38950, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC[C@@H](c2ccccc2)C1", "score": -1.0824055671691895, "best_so_far": 0.09763296693563461}
+{"call": 38951, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3F)C2)cc1", "score": -1.037453532218933, "best_so_far": 0.09763296693563461}
+{"call": 38952, "smiles": "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1ccc(Cl)cc1", "score": -0.9807618856430054, "best_so_far": 0.09763296693563461}
+{"call": 38953, "smiles": "N=C(O)CC1CCCCN1C(=O)c1ccc(C(=O)O)cc1", "score": -1.281481385231018, "best_so_far": 0.09763296693563461}
+{"call": 38954, "smiles": "CCC1CCCCN1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9270182251930237, "best_so_far": 0.09763296693563461}
+{"call": 38955, "smiles": "CC(C)CC1CCCCN1C(=O)c1ccc(-c2nn[nH]n2)cc1", "score": -0.7706570029258728, "best_so_far": 0.09763296693563461}
+{"call": 38956, "smiles": "CCC1CCCCN1C(=O)c1ccc(N2CCN(C)CC2)cc1", "score": -1.0032836198806763, "best_so_far": 0.09763296693563461}
+{"call": 38957, "smiles": "Cc1ncccc1C(=O)N1CCCC[C@H]1Cc1ccc(Cl)cc1", "score": -0.8342621922492981, "best_so_far": 0.09763296693563461}
+{"call": 38958, "smiles": "Cc1nonc1C(=O)N1CCCC[C@@H]1Cc1ccc(Cl)cc1F", "score": -0.6465440988540649, "best_so_far": 0.09763296693563461}
+{"call": 38959, "smiles": "O=C(c1ccccc1Cl)N1CCCC[C@@H]1Cc1ccc(Cl)cc1", "score": -0.9320244789123535, "best_so_far": 0.09763296693563461}
+{"call": 38960, "smiles": "Cc1cccnc1C(=O)N1CCCC[C@H]1Cc1ccc(Cl)cc1", "score": -0.8622933626174927, "best_so_far": 0.09763296693563461}
+{"call": 38961, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9028946161270142, "best_so_far": 0.09763296693563461}
+{"call": 38962, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "score": -0.8754594922065735, "best_so_far": 0.09763296693563461}
+{"call": 38963, "smiles": "Cc1ccc(C)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1175090074539185, "best_so_far": 0.09763296693563461}
+{"call": 38964, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9689087271690369, "best_so_far": 0.09763296693563461}
+{"call": 38965, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1ccc2[nH]ccc2c1", "score": -1.1608548164367676, "best_so_far": 0.09763296693563461}
+{"call": 38966, "smiles": "O=C(N[C@H]1CC[C@@H](c2ccccc2)C1)c1ccc2scnc2c1", "score": -0.9803293347358704, "best_so_far": 0.09763296693563461}
+{"call": 38967, "smiles": "O=C(Nc1ccc2sccc2c1)N1CCC(c2nn[n-]n2)CC1", "score": -0.7776823043823242, "best_so_far": 0.09763296693563461}
+{"call": 38968, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)N1CCC(n2cccn2)CC1", "score": -1.0652459859848022, "best_so_far": 0.09763296693563461}
+{"call": 38969, "smiles": "O=C(c1ccccc1F)N1CCCC[C@H]1Cc1ccc(O)cc1", "score": -1.0749454498291016, "best_so_far": 0.09763296693563461}
+{"call": 38970, "smiles": "Cc1ncccc1C(=O)N1CCCC[C@H]1Cc1ccc(F)cc1", "score": -0.899280309677124, "best_so_far": 0.09763296693563461}
+{"call": 38971, "smiles": "Cc1occc1C(=O)N1CCCC[C@@H]1Cc1ccc(F)cc1F", "score": -0.7656852602958679, "best_so_far": 0.09763296693563461}
+{"call": 38972, "smiles": "Cc1occc1C(=O)N1CCCC[C@@H]1Cc1ccc(F)cc1F", "score": -0.784302294254303, "best_so_far": 0.09763296693563461}
+{"call": 38973, "smiles": "CCC1CCCCN1C(=O)c1ccc(N2CCN(C)CC2)cc1", "score": -0.9671828746795654, "best_so_far": 0.09763296693563461}
+{"call": 38974, "smiles": "CC(C)CC1CCCCN1C(=O)c1ccc(-c2nn[nH]n2)cc1", "score": -0.7224087715148926, "best_so_far": 0.09763296693563461}
+{"call": 38975, "smiles": "CCC1CCCCN1C(=O)c1ccc(N2CCN(C)CC2)cc1", "score": -1.0078624486923218, "best_so_far": 0.09763296693563461}
+{"call": 38976, "smiles": "CCC1CCCCN1C(=O)c1ccc(-n2nc(C)cc2C)cc1", "score": -0.8020273447036743, "best_so_far": 0.09763296693563461}
+{"call": 38977, "smiles": "O=C(Nc1ccc2nc[nH]c2c1)N1CCC(c2ncco2)CC1", "score": -1.1288152933120728, "best_so_far": 0.09763296693563461}
+{"call": 38978, "smiles": "O=C(Nc1ccc2ncsc2c1)N1CCC(c2cccs2)CC1", "score": -0.8490427136421204, "best_so_far": 0.09763296693563461}
+{"call": 38979, "smiles": "O=C(Nc1ccc2ccsc2c1)N1CCC(c2nn[n-]n2)CC1", "score": -0.7830410003662109, "best_so_far": 0.09763296693563461}
+{"call": 38980, "smiles": "O=C(Nc1ccc2ncsc2c1)N1CCC(n2cccn2)CC1", "score": -0.9076270461082458, "best_so_far": 0.09763296693563461}
+{"call": 38981, "smiles": "Cc1ncsc1C(=O)N1CCCC[C@H]1Cc1ccc(F)cc1Cl", "score": -0.5349526405334473, "best_so_far": 0.09763296693563461}
+{"call": 38982, "smiles": "Cc1nocc1C(=O)N1CCCC[C@H]1Cc1ccc(F)cc1F", "score": -0.775676965713501, "best_so_far": 0.09763296693563461}
+{"call": 38983, "smiles": "Cc1ccc(C[C@@H]2CCCCN2C(=O)c2ncccc2C)cc1", "score": -0.9992273449897766, "best_so_far": 0.09763296693563461}
+{"call": 38984, "smiles": "O=C(c1ncccc1F)N1CCCC[C@@H]1Cc1ccc(Cl)cc1", "score": -0.8938478827476501, "best_so_far": 0.09763296693563461}
+{"call": 38985, "smiles": "O=C([O-])[C@H]1CCCCN1C(=O)c1ccccc1-c1nn[n-]n1", "score": -0.8536636233329773, "best_so_far": 0.09763296693563461}
+{"call": 38986, "smiles": "O=C([O-])[C@H]1CCCCN1C(=O)c1ccccc1-c1nn[n-]n1", "score": -0.8577301502227783, "best_so_far": 0.09763296693563461}
+{"call": 38987, "smiles": "O=C([O-])[C@H]1CCCCN1C(=O)c1ccccc1-c1nn[n-]n1", "score": -0.8338642716407776, "best_so_far": 0.09763296693563461}
+{"call": 38988, "smiles": "O=C(O)[C@H]1CCCCN1C(=O)c1ccccc1-c1nn[n-]n1", "score": -0.9754890203475952, "best_so_far": 0.09763296693563461}
+{"call": 38989, "smiles": "Cc1cccnc1C(=O)N1CCCC[C@H]1Cc1ccc(F)cc1", "score": -1.0277059078216553, "best_so_far": 0.09763296693563461}
+{"call": 38990, "smiles": "O=C(c1ccncc1F)N1CCCC[C@@H]1Cc1ccc(Cl)cc1", "score": -0.9102432131767273, "best_so_far": 0.09763296693563461}
+{"call": 38991, "smiles": "Cc1cc[nH]c1C(=O)N1CCCC[C@@H]1Cc1ccc(F)cc1Cl", "score": -0.6394305229187012, "best_so_far": 0.09763296693563461}
+{"call": 38992, "smiles": "Cc1ccc(C[C@H]2CCCCN2C(=O)c2ccccc2F)cc1", "score": -1.1520192623138428, "best_so_far": 0.09763296693563461}
+{"call": 38993, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8236239552497864, "best_so_far": 0.09763296693563461}
+{"call": 38994, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9892532229423523, "best_so_far": 0.09763296693563461}
+{"call": 38995, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9890117645263672, "best_so_far": 0.09763296693563461}
+{"call": 38996, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.99579918384552, "best_so_far": 0.09763296693563461}
+{"call": 38997, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9201981425285339, "best_so_far": 0.09763296693563461}
+{"call": 38998, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0540906190872192, "best_so_far": 0.09763296693563461}
+{"call": 38999, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.1312767267227173, "best_so_far": 0.09763296693563461}
+{"call": 39000, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1038804054260254, "best_so_far": 0.09763296693563461}
+{"call": 39001, "smiles": "Cc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3)n2)s1", "score": -0.8719956278800964, "best_so_far": 0.09763296693563461}
+{"call": 39002, "smiles": "Cc1cc(NC(=O)C2CCCC2)n(-c2ccc(F)cc2)n1", "score": -1.0172356367111206, "best_so_far": 0.09763296693563461}
+{"call": 39003, "smiles": "CCC1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.0396291017532349, "best_so_far": 0.09763296693563461}
+{"call": 39004, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.1282471418380737, "best_so_far": 0.09763296693563461}
+{"call": 39005, "smiles": "Cc1cc(C(=O)N2CCC(c3ccccc3)CC2)c2ccc(Cl)cc2n1", "score": -0.3769338130950928, "best_so_far": 0.09763296693563461}
+{"call": 39006, "smiles": "Nc1ccc(NC(=O)NCCn2cncn2)cc1", "score": -1.6258313655853271, "best_so_far": 0.09763296693563461}
+{"call": 39007, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5329245328903198, "best_so_far": 0.09763296693563461}
+{"call": 39008, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Br)cc1F", "score": -0.9851077795028687, "best_so_far": 0.09763296693563461}
+{"call": 39009, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCNC3=O)cc2)nc1", "score": -1.2085872888565063, "best_so_far": 0.09763296693563461}
+{"call": 39010, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.618227243423462, "best_so_far": 0.09763296693563461}
+{"call": 39011, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382945775985718, "best_so_far": 0.09763296693563461}
+{"call": 39012, "smiles": "O=C(NCC1CC2(CCOCC2)CO1)c1cccc(Br)c1", "score": -1.4751862287521362, "best_so_far": 0.09763296693563461}
+{"call": 39013, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7610066533088684, "best_so_far": 0.09763296693563461}
+{"call": 39014, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(F)cc1F", "score": -0.8590686917304993, "best_so_far": 0.09763296693563461}
+{"call": 39015, "smiles": "O=C(CCc1ccccc1)Oc1ccc(-c2ccccc2)cc1", "score": -1.5362873077392578, "best_so_far": 0.09763296693563461}
+{"call": 39016, "smiles": "O=C(Cc1ccccc1Br)N[C@H]1CCOC[C@H]1c1ccccc1", "score": -1.2417728900909424, "best_so_far": 0.09763296693563461}
+{"call": 39017, "smiles": "O=C(NCCCc1ccccc1)c1csc(Br)c1", "score": -1.563391923904419, "best_so_far": 0.09763296693563461}
+{"call": 39018, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ncccc1F", "score": -0.7786425352096558, "best_so_far": 0.09763296693563461}
+{"call": 39019, "smiles": "Fc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1648423671722412, "best_so_far": 0.09763296693563461}
+{"call": 39020, "smiles": "CCNC(=O)c1ccc(C(=O)N2CCOCC2)cc1", "score": -1.5823111534118652, "best_so_far": 0.09763296693563461}
+{"call": 39021, "smiles": "Cc1ccc(C(=O)Nc2cccc(-c3ccccc3)c2)c(O)c1", "score": -1.3211750984191895, "best_so_far": 0.09763296693563461}
+{"call": 39022, "smiles": "O=C([C@H]1CC12CCOCC2)N1CCC[C@H](Cc2ccccc2)C1", "score": -1.4606480598449707, "best_so_far": 0.09763296693563461}
+{"call": 39023, "smiles": "C[C@@H]1CCC[C@H](C(=O)N2CCC[C@@H](NC(=O)CCCF)C2)C1", "score": -1.1381157636642456, "best_so_far": 0.09763296693563461}
+{"call": 39024, "smiles": "O=C1Cc2cc(C(=O)NCc3cccnc3)ccc2N1", "score": -1.3537038564682007, "best_so_far": 0.09763296693563461}
+{"call": 39025, "smiles": "Nc1ccc(-c2ccc(CNc3ccc(Cl)cc3)cc2)cc1", "score": -1.183613896369934, "best_so_far": 0.09763296693563461}
+{"call": 39026, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599928259849548, "best_so_far": 0.09763296693563461}
+{"call": 39027, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1059759855270386, "best_so_far": 0.09763296693563461}
+{"call": 39028, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0950648784637451, "best_so_far": 0.09763296693563461}
+{"call": 39029, "smiles": "C#Cc1ccc(NC(=O)COc2ccc(Br)cc2)cc1", "score": -1.489639401435852, "best_so_far": 0.09763296693563461}
+{"call": 39030, "smiles": "CCOc1ccc(CN2CCN(C(C)C)CC2)cc1", "score": -1.5789813995361328, "best_so_far": 0.09763296693563461}
+{"call": 39031, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(S)cc1F", "score": -0.9799886345863342, "best_so_far": 0.09763296693563461}
+{"call": 39032, "smiles": "CC(C)CCC(=O)Nc1ccc(C[NH+]2CC[C@@H](C)C2)cc1", "score": -1.5304771661758423, "best_so_far": 0.09763296693563461}
+{"call": 39033, "smiles": "Cc1ccc(NC2CCN(C(=O)Cc3ccccc3)CC2)nc1", "score": -1.3072704076766968, "best_so_far": 0.09763296693563461}
+{"call": 39034, "smiles": "Nc1ccc(C(=O)N2CCC(CCc3ccccc3)CC2)cc1", "score": -1.3232733011245728, "best_so_far": 0.09763296693563461}
+{"call": 39035, "smiles": "O=C(c1ccc(F)cc1)N1CCC([C@@H](O)c2ccccc2)CC1", "score": -1.251064419746399, "best_so_far": 0.09763296693563461}
+{"call": 39036, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2cccnc2N)CC1", "score": -0.9031950235366821, "best_so_far": 0.09763296693563461}
+{"call": 39037, "smiles": "O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccccc1Br", "score": -1.0418574810028076, "best_so_far": 0.09763296693563461}
+{"call": 39038, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.0384306907653809, "best_so_far": 0.09763296693563461}
+{"call": 39039, "smiles": "O=C(NCCCCC(=O)N1CCCCC1)c1ccc(F)cc1", "score": -1.4992321729660034, "best_so_far": 0.09763296693563461}
+{"call": 39040, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.9943121671676636, "best_so_far": 0.09763296693563461}
+{"call": 39041, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4n3)CC2)cc1", "score": -0.6008138060569763, "best_so_far": 0.09763296693563461}
+{"call": 39042, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940664827823639, "best_so_far": 0.09763296693563461}
+{"call": 39043, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611074388027191, "best_so_far": 0.09763296693563461}
+{"call": 39044, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39139866828918457, "best_so_far": 0.09763296693563461}
+{"call": 39045, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Br", "score": -0.9905602931976318, "best_so_far": 0.09763296693563461}
+{"call": 39046, "smiles": "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1ccc(F)cc1", "score": -1.0322723388671875, "best_so_far": 0.09763296693563461}
+{"call": 39047, "smiles": "O=C(N[C@H]1CCO[C@@H](c2cccc(F)c2)C1)c1ccccc1F", "score": -1.0262264013290405, "best_so_far": 0.09763296693563461}
+{"call": 39048, "smiles": "Cc1c(F)cccc1C(=O)Nc1ccc(-c2ccccc2)nc1", "score": -0.9432213306427002, "best_so_far": 0.09763296693563461}
+{"call": 39049, "smiles": "O=C(N[C@@H]1CCC(F)(F)C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9286292195320129, "best_so_far": 0.09763296693563461}
+{"call": 39050, "smiles": "C[NH+]1CCCC[C@H](C(=O)N[C@@H]2CCCN(c3ccccc3)C2)C1", "score": -1.4654197692871094, "best_so_far": 0.09763296693563461}
+{"call": 39051, "smiles": "CCC[C@@H](O)C(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.5339596271514893, "best_so_far": 0.09763296693563461}
+{"call": 39052, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(F)c2)[nH]1", "score": -1.205736517906189, "best_so_far": 0.09763296693563461}
+{"call": 39053, "smiles": "CC(C)(C)c1cc(C(=O)Nc2nc3ccccc3o2)no1", "score": -1.1365456581115723, "best_so_far": 0.09763296693563461}
+{"call": 39054, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0416282415390015, "best_so_far": 0.09763296693563461}
+{"call": 39055, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9994006752967834, "best_so_far": 0.09763296693563461}
+{"call": 39056, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.2374176979064941, "best_so_far": 0.09763296693563461}
+{"call": 39057, "smiles": "Cc1ccc(NCc2ccccc2N2CC[NH+](C)CC2)cc1", "score": -1.2598093748092651, "best_so_far": 0.09763296693563461}
+{"call": 39058, "smiles": "Oc1ccc(CNc2ccc(-c3ccc(O)cc3)cc2)cc1", "score": -1.4524717330932617, "best_so_far": 0.09763296693563461}
+{"call": 39059, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.896131694316864, "best_so_far": 0.09763296693563461}
+{"call": 39060, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "score": -1.0648738145828247, "best_so_far": 0.09763296693563461}
+{"call": 39061, "smiles": "O=C(NCc1ccccc1)N1CC[C@@H](O)C2(CCCC2)C1", "score": -1.5511101484298706, "best_so_far": 0.09763296693563461}
+{"call": 39062, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.113797664642334, "best_so_far": 0.09763296693563461}
+{"call": 39063, "smiles": "Cc1nnc(NC(=O)NCCc2ccccc2)s1", "score": -1.537438988685608, "best_so_far": 0.09763296693563461}
+{"call": 39064, "smiles": "O=C(NCc1ccccc1)Nc1ccc(Cl)cc1", "score": -1.6241881847381592, "best_so_far": 0.09763296693563461}
+{"call": 39065, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46133193373680115, "best_so_far": 0.09763296693563461}
+{"call": 39066, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5639119148254395, "best_so_far": 0.09763296693563461}
+{"call": 39067, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3455183207988739, "best_so_far": 0.09763296693563461}
+{"call": 39068, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5572828054428101, "best_so_far": 0.09763296693563461}
+{"call": 39069, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4311351180076599, "best_so_far": 0.09763296693563461}
+{"call": 39070, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4734860360622406, "best_so_far": 0.09763296693563461}
+{"call": 39071, "smiles": "O=C(c1cc(Cl)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28857362270355225, "best_so_far": 0.09763296693563461}
+{"call": 39072, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.3379298150539398, "best_so_far": 0.09763296693563461}
+{"call": 39073, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.398260235786438, "best_so_far": 0.09763296693563461}
+{"call": 39074, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4n3)CC2)cc1", "score": -0.5727731585502625, "best_so_far": 0.09763296693563461}
+{"call": 39075, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7639338970184326, "best_so_far": 0.09763296693563461}
+{"call": 39076, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45452773571014404, "best_so_far": 0.09763296693563461}
+{"call": 39077, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.3202883005142212, "best_so_far": 0.09763296693563461}
+{"call": 39078, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.185398817062378, "best_so_far": 0.09763296693563461}
+{"call": 39079, "smiles": "Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c(Cl)cccc12", "score": -0.26104649901390076, "best_so_far": 0.09763296693563461}
+{"call": 39080, "smiles": "CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1935296058654785, "best_so_far": 0.09763296693563461}
+{"call": 39081, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9327889680862427, "best_so_far": 0.09763296693563461}
+{"call": 39082, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -0.9756256937980652, "best_so_far": 0.09763296693563461}
+{"call": 39083, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9458808302879333, "best_so_far": 0.09763296693563461}
+{"call": 39084, "smiles": "O=C(Nc1ccc(Cl)nc1)C1(c2ccc(Br)cc2)CCC1", "score": -0.9202662110328674, "best_so_far": 0.09763296693563461}
+{"call": 39085, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9332276582717896, "best_so_far": 0.09763296693563461}
+{"call": 39086, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.039941430091858, "best_so_far": 0.09763296693563461}
+{"call": 39087, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9442518353462219, "best_so_far": 0.09763296693563461}
+{"call": 39088, "smiles": "CC1CC(NC(=O)N2CCC(c3ccc(F)cc3)CC2)C1", "score": -1.093932867050171, "best_so_far": 0.09763296693563461}
+{"call": 39089, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)nc1", "score": -1.000100016593933, "best_so_far": 0.09763296693563461}
+{"call": 39090, "smiles": "C[NH+]1CCC[C@@H](NC(=O)c2ccc(-c3ccc(O)cc3)cc2)C1", "score": -1.191135287284851, "best_so_far": 0.09763296693563461}
+{"call": 39091, "smiles": "CC1=CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.4681613445281982, "best_so_far": 0.09763296693563461}
+{"call": 39092, "smiles": "Cc1nc2n(n1)CN(C(=O)NCc1ccc(Br)cc1)CC2", "score": -0.7942080497741699, "best_so_far": 0.09763296693563461}
+{"call": 39093, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@@H]2CCCN(c3ccccc3)C2)CC1", "score": -1.3042612075805664, "best_so_far": 0.09763296693563461}
+{"call": 39094, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.9855623841285706, "best_so_far": 0.09763296693563461}
+{"call": 39095, "smiles": "Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1", "score": -1.0934584140777588, "best_so_far": 0.09763296693563461}
+{"call": 39096, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)nc1", "score": -0.9254424571990967, "best_so_far": 0.09763296693563461}
+{"call": 39097, "smiles": "Cc1oc2c(C)cccc2c1C(=O)N1CCN(c2ccccc2F)CC1", "score": -0.439599871635437, "best_so_far": 0.09763296693563461}
+{"call": 39098, "smiles": "Cc1oc2c(C)cccc2c1C(=O)N1CCN(c2ccccc2F)CC1", "score": -0.4338914752006531, "best_so_far": 0.09763296693563461}
+{"call": 39099, "smiles": "Cc1ccccc1N1CCN(C(=O)c2oc3c(C)cccc3c2C)CC1", "score": -0.46266838908195496, "best_so_far": 0.09763296693563461}
+{"call": 39100, "smiles": "Cc1ccccc1N1CCN(C(=O)c2c(C)oc3cccc(C)c23)CC1", "score": -0.505011260509491, "best_so_far": 0.09763296693563461}
+{"call": 39101, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.25281840562820435, "best_so_far": 0.09763296693563461}
+{"call": 39102, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c4cccnc34)CC2)cc1", "score": -0.5340864062309265, "best_so_far": 0.09763296693563461}
+{"call": 39103, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.393484503030777, "best_so_far": 0.09763296693563461}
+{"call": 39104, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46134132146835327, "best_so_far": 0.09763296693563461}
+{"call": 39105, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8783902525901794, "best_so_far": 0.09763296693563461}
+{"call": 39106, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9569044709205627, "best_so_far": 0.09763296693563461}
+{"call": 39107, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5806120038032532, "best_so_far": 0.09763296693563461}
+{"call": 39108, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2821138799190521, "best_so_far": 0.09763296693563461}
+{"call": 39109, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.47855469584465027, "best_so_far": 0.09763296693563461}
+{"call": 39110, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.2731744050979614, "best_so_far": 0.09763296693563461}
+{"call": 39111, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36714857816696167, "best_so_far": 0.09763296693563461}
+{"call": 39112, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3428964912891388, "best_so_far": 0.09763296693563461}
+{"call": 39113, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.584234893321991, "best_so_far": 0.09763296693563461}
+{"call": 39114, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5306362509727478, "best_so_far": 0.09763296693563461}
+{"call": 39115, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5333195328712463, "best_so_far": 0.09763296693563461}
+{"call": 39116, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.418516606092453, "best_so_far": 0.09763296693563461}
+{"call": 39117, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.576895534992218, "best_so_far": 0.09763296693563461}
+{"call": 39118, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.6541911959648132, "best_so_far": 0.09763296693563461}
+{"call": 39119, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5339454412460327, "best_so_far": 0.09763296693563461}
+{"call": 39120, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5549286007881165, "best_so_far": 0.09763296693563461}
+{"call": 39121, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569751024246216, "best_so_far": 0.09763296693563461}
+{"call": 39122, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940759599208832, "best_so_far": 0.09763296693563461}
+{"call": 39123, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6530606150627136, "best_so_far": 0.09763296693563461}
+{"call": 39124, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.829229474067688, "best_so_far": 0.09763296693563461}
+{"call": 39125, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46301180124282837, "best_so_far": 0.09763296693563461}
+{"call": 39126, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5232675671577454, "best_so_far": 0.09763296693563461}
+{"call": 39127, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.554084062576294, "best_so_far": 0.09763296693563461}
+{"call": 39128, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3789319097995758, "best_so_far": 0.09763296693563461}
+{"call": 39129, "smiles": "Nc1ccccc1-c1ccc(C(=O)N[C@H]2CCC[C@H]([NH3+])C2)cc1", "score": -1.0305818319320679, "best_so_far": 0.09763296693563461}
+{"call": 39130, "smiles": "O=C([C@H]1CCOc2ccccc2O1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8758993148803711, "best_so_far": 0.09763296693563461}
+{"call": 39131, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1378263235092163, "best_so_far": 0.09763296693563461}
+{"call": 39132, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -1.1391903162002563, "best_so_far": 0.09763296693563461}
+{"call": 39133, "smiles": "O=C(Cc1ccccc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.3415451049804688, "best_so_far": 0.09763296693563461}
+{"call": 39134, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.275193214416504, "best_so_far": 0.09763296693563461}
+{"call": 39135, "smiles": "O=C([O-])Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1", "score": -1.393552541732788, "best_so_far": 0.09763296693563461}
+{"call": 39136, "smiles": "Cc1ccc(C(=O)NC2CCN(CC(=O)O)CC2)cc1", "score": -1.5454541444778442, "best_so_far": 0.09763296693563461}
+{"call": 39137, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@H](O)Cc1ccccc1", "score": -1.537961483001709, "best_so_far": 0.09763296693563461}
+{"call": 39138, "smiles": "O=C(NCC1CCCCC1)Nc1ccc([O-])nc1", "score": -1.6053249835968018, "best_so_far": 0.09763296693563461}
+{"call": 39139, "smiles": "Cc1ccc(COC2CCN(c3ccc(Br)cn3)CC2)cc1", "score": -1.1419895887374878, "best_so_far": 0.09763296693563461}
+{"call": 39140, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8418917655944824, "best_so_far": 0.09763296693563461}
+{"call": 39141, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0650771856307983, "best_so_far": 0.09763296693563461}
+{"call": 39142, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.690451979637146, "best_so_far": 0.09763296693563461}
+{"call": 39143, "smiles": "Cc1cnc(NCc2ccc(Br)cc2)c(-c2ccccc2)n1", "score": -0.888366162776947, "best_so_far": 0.09763296693563461}
+{"call": 39144, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.0084680318832397, "best_so_far": 0.09763296693563461}
+{"call": 39145, "smiles": "O=C(Cc1ccccc1)NCC1CCC2(CC1)OCCO2", "score": -1.639649510383606, "best_so_far": 0.09763296693563461}
+{"call": 39146, "smiles": "Cc1ccc(N2CCC(NC(=O)N3CCOCC3)CC2)c(C)c1", "score": -1.1105751991271973, "best_so_far": 0.09763296693563461}
+{"call": 39147, "smiles": "CC1(Cc2ccccc2)CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.4395151138305664, "best_so_far": 0.09763296693563461}
+{"call": 39148, "smiles": "Cc1ccc(C(=O)NCC2CC3(CCOCC3)C2)c(F)c1", "score": -1.3636689186096191, "best_so_far": 0.09763296693563461}
+{"call": 39149, "smiles": "CC(C)(C)C(=O)NCC1CCN(c2ccccc2Br)CC1", "score": -1.0212397575378418, "best_so_far": 0.09763296693563461}
+{"call": 39150, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@@H]2CCOC2)CC1", "score": -1.0739226341247559, "best_so_far": 0.09763296693563461}
+{"call": 39151, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(C(=O)[O-])cc2)C[C@@H](C)O1", "score": -1.4549405574798584, "best_so_far": 0.09763296693563461}
+{"call": 39152, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.1451023817062378, "best_so_far": 0.09763296693563461}
+{"call": 39153, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1O", "score": -1.1714539527893066, "best_so_far": 0.09763296693563461}
+{"call": 39154, "smiles": "Cc1nc2ccc(C(=O)NCC3CC[NH+](C)CC3)cc2[nH]1", "score": -0.9555103778839111, "best_so_far": 0.09763296693563461}
+{"call": 39155, "smiles": "CN1CCN(c2ccc(C(=O)NC(C)(C)C)cc2)C1=O", "score": -1.1047230958938599, "best_so_far": 0.09763296693563461}
+{"call": 39156, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3009510040283203, "best_so_far": 0.09763296693563461}
+{"call": 39157, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8592211008071899, "best_so_far": 0.09763296693563461}
+{"call": 39158, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2F)C1)c1ccccc1", "score": -0.8606893420219421, "best_so_far": 0.09763296693563461}
+{"call": 39159, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccc(N)cc2)cc1", "score": -1.1036933660507202, "best_so_far": 0.09763296693563461}
+{"call": 39160, "smiles": "Cc1ccc(OCC(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.3562983274459839, "best_so_far": 0.09763296693563461}
+{"call": 39161, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccn1", "score": -0.8727752566337585, "best_so_far": 0.09763296693563461}
+{"call": 39162, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cccc2ccsc12", "score": -0.8125195503234863, "best_so_far": 0.09763296693563461}
+{"call": 39163, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.9412599802017212, "best_so_far": 0.09763296693563461}
+{"call": 39164, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n1", "score": -1.0156210660934448, "best_so_far": 0.09763296693563461}
+{"call": 39165, "smiles": "C[C@@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0921038389205933, "best_so_far": 0.09763296693563461}
+{"call": 39166, "smiles": "Cc1nnc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)s1", "score": -0.7902584075927734, "best_so_far": 0.09763296693563461}
+{"call": 39167, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9110786318778992, "best_so_far": 0.09763296693563461}
+{"call": 39168, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9628603458404541, "best_so_far": 0.09763296693563461}
+{"call": 39169, "smiles": "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)cn1", "score": -0.959709882736206, "best_so_far": 0.09763296693563461}
+{"call": 39170, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.1197876930236816, "best_so_far": 0.09763296693563461}
+{"call": 39171, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.0384471416473389, "best_so_far": 0.09763296693563461}
+{"call": 39172, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0919345617294312, "best_so_far": 0.09763296693563461}
+{"call": 39173, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1133348941802979, "best_so_far": 0.09763296693563461}
+{"call": 39174, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccccc1F)c1ccc(Cl)cc1", "score": -0.9459661245346069, "best_so_far": 0.09763296693563461}
+{"call": 39175, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5335631966590881, "best_so_far": 0.09763296693563461}
+{"call": 39176, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0182077884674072, "best_so_far": 0.09763296693563461}
+{"call": 39177, "smiles": "Cc1nc2n(n1)CCN(C(=O)NCc1ccc(F)cc1)C2", "score": -0.8002301454544067, "best_so_far": 0.09763296693563461}
+{"call": 39178, "smiles": "O=C(NCCCc1ccc(Br)cc1)c1ccc(Cl)cc1O", "score": -1.1930729150772095, "best_so_far": 0.09763296693563461}
+{"call": 39179, "smiles": "O=C(CN1CCOC1=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.5219653844833374, "best_so_far": 0.09763296693563461}
+{"call": 39180, "smiles": "C[C@H]1CC(=O)N(c2ccc(NC(=O)c3ccccc3)cc2)C1", "score": -1.3061656951904297, "best_so_far": 0.09763296693563461}
+{"call": 39181, "smiles": "O=C1Cc2cc(C(=O)NCC3CCCCC3)ccc2N1", "score": -1.3408267498016357, "best_so_far": 0.09763296693563461}
+{"call": 39182, "smiles": "CC[C@H]1CCCCN1C(=O)N[C@@H]1C(=O)NCC12CCOCC2", "score": -1.2685251235961914, "best_so_far": 0.09763296693563461}
+{"call": 39183, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](C(=O)[O-])C2)cc1Br", "score": -0.9736428260803223, "best_so_far": 0.09763296693563461}
+{"call": 39184, "smiles": "CC(C)C(=O)N1CCC[C@@H](C(=O)N[C@H]2CC[C@H](C)C2)C1", "score": -1.0902762413024902, "best_so_far": 0.09763296693563461}
+{"call": 39185, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.052045226097107, "best_so_far": 0.09763296693563461}
+{"call": 39186, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0230783224105835, "best_so_far": 0.09763296693563461}
+{"call": 39187, "smiles": "Fc1ccc(C[NH+]2CCC(Oc3ccc(F)cc3)CC2)cc1", "score": -1.3598506450653076, "best_so_far": 0.09763296693563461}
+{"call": 39188, "smiles": "c1ccc(Oc2ccc(-c3n[nH]c(-c4ccccc4)n3)cc2)cc1", "score": -1.1514232158660889, "best_so_far": 0.09763296693563461}
+{"call": 39189, "smiles": "NC(=O)CCCC(=O)Nc1ccc(OC2CCCCC2)cc1", "score": -1.553109884262085, "best_so_far": 0.09763296693563461}
+{"call": 39190, "smiles": "Cc1ccc(C(=O)NCc2cc3ccccc3s2)cc1N", "score": -0.975185751914978, "best_so_far": 0.09763296693563461}
+{"call": 39191, "smiles": "O=C(CCc1ccc(F)cc1)NCc1ccc(O)cc1F", "score": -1.2577944993972778, "best_so_far": 0.09763296693563461}
+{"call": 39192, "smiles": "O=C(CC[NH+]1CCCCCCC1)NC[C@@H]1C[C@H]1C1CCOCC1", "score": -1.5098861455917358, "best_so_far": 0.09763296693563461}
+{"call": 39193, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.7289976477622986, "best_so_far": 0.09763296693563461}
+{"call": 39194, "smiles": "Cc1cc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.4388715624809265, "best_so_far": 0.09763296693563461}
+{"call": 39195, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.34514403343200684, "best_so_far": 0.09763296693563461}
+{"call": 39196, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40785354375839233, "best_so_far": 0.09763296693563461}
+{"call": 39197, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9114640951156616, "best_so_far": 0.09763296693563461}
+{"call": 39198, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0353959798812866, "best_so_far": 0.09763296693563461}
+{"call": 39199, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.946454644203186, "best_so_far": 0.09763296693563461}
+{"call": 39200, "smiles": "O=C(NCC(O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2994451522827148, "best_so_far": 0.09763296693563461}
+{"call": 39201, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(F)c1", "score": -1.1024682521820068, "best_so_far": 0.09763296693563461}
+{"call": 39202, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0714112520217896, "best_so_far": 0.09763296693563461}
+{"call": 39203, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3Br)CC2)cc1", "score": -1.0337841510772705, "best_so_far": 0.09763296693563461}
+{"call": 39204, "smiles": "Nc1ccc(NC(=O)[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -0.9620822668075562, "best_so_far": 0.09763296693563461}
+{"call": 39205, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1", "score": -0.9795088171958923, "best_so_far": 0.09763296693563461}
+{"call": 39206, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.037847638130188, "best_so_far": 0.09763296693563461}
+{"call": 39207, "smiles": "Cc1ccc(N)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1202014684677124, "best_so_far": 0.09763296693563461}
+{"call": 39208, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1621122360229492, "best_so_far": 0.09763296693563461}
+{"call": 39209, "smiles": "CC(C)[C@H](NC(=O)c1cccnn1)c1ccc(F)cc1F", "score": -0.8871749639511108, "best_so_far": 0.09763296693563461}
+{"call": 39210, "smiles": "O=C(N[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1", "score": -0.66316157579422, "best_so_far": 0.09763296693563461}
+{"call": 39211, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.8085142374038696, "best_so_far": 0.09763296693563461}
+{"call": 39212, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9780834317207336, "best_so_far": 0.09763296693563461}
+{"call": 39213, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Br)cc2)n[nH]1", "score": -0.8931945562362671, "best_so_far": 0.09763296693563461}
+{"call": 39214, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.1714764833450317, "best_so_far": 0.09763296693563461}
+{"call": 39215, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9207826852798462, "best_so_far": 0.09763296693563461}
+{"call": 39216, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.47283136844635, "best_so_far": 0.09763296693563461}
+{"call": 39217, "smiles": "Nc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cn1", "score": -1.0286535024642944, "best_so_far": 0.09763296693563461}
+{"call": 39218, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.8360240459442139, "best_so_far": 0.09763296693563461}
+{"call": 39219, "smiles": "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(F)cc1", "score": -1.5546520948410034, "best_so_far": 0.09763296693563461}
+{"call": 39220, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.300304651260376, "best_so_far": 0.09763296693563461}
+{"call": 39221, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccccc1Cl)c1ccc(O)cc1", "score": -1.0711331367492676, "best_so_far": 0.09763296693563461}
+{"call": 39222, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023197174072266, "best_so_far": 0.09763296693563461}
+{"call": 39223, "smiles": "O=C(Nc1cc(-c2ccccc2)ccc1F)c1ccc(F)cc1", "score": -1.034828782081604, "best_so_far": 0.09763296693563461}
+{"call": 39224, "smiles": "Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)C(C)C)cc2)cc1", "score": -1.401846170425415, "best_so_far": 0.09763296693563461}
+{"call": 39225, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.43668705224990845, "best_so_far": 0.09763296693563461}
+{"call": 39226, "smiles": "Nc1ccc2cccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)c2n1", "score": -0.44341185688972473, "best_so_far": 0.09763296693563461}
+{"call": 39227, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc4ccccc4c(O)n3)CC2)cc1", "score": -0.5946294069290161, "best_so_far": 0.09763296693563461}
+{"call": 39228, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(N)cc3)CC2)c2ccccc2n1", "score": -0.45023244619369507, "best_so_far": 0.09763296693563461}
+{"call": 39229, "smiles": "Nc1ccc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cccc2n1", "score": -0.5014960169792175, "best_so_far": 0.09763296693563461}
+{"call": 39230, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44413238763809204, "best_so_far": 0.09763296693563461}
+{"call": 39231, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7857948541641235, "best_so_far": 0.09763296693563461}
+{"call": 39232, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.44456058740615845, "best_so_far": 0.09763296693563461}
+{"call": 39233, "smiles": "Cc1cc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.43984466791152954, "best_so_far": 0.09763296693563461}
+{"call": 39234, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.6314001679420471, "best_so_far": 0.09763296693563461}
+{"call": 39235, "smiles": "Cc1cc(C(=O)N2CCCC(c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.5268468856811523, "best_so_far": 0.09763296693563461}
+{"call": 39236, "smiles": "Cc1cc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.44244566559791565, "best_so_far": 0.09763296693563461}
+{"call": 39237, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@@H]2c2ccc(Cl)cc2Cl)cn1", "score": -0.726494312286377, "best_so_far": 0.09763296693563461}
+{"call": 39238, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H]2c2ccc(F)cc2Cl)cn1", "score": -0.699629008769989, "best_so_far": 0.09763296693563461}
+{"call": 39239, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@@H]2c2ccc(Cl)cc2Cl)cn1", "score": -0.5971843004226685, "best_so_far": 0.09763296693563461}
+{"call": 39240, "smiles": "C[C@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(Cl)cc1", "score": -0.89307701587677, "best_so_far": 0.09763296693563461}
+{"call": 39241, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4485233426094055, "best_so_far": 0.09763296693563461}
+{"call": 39242, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.512172520160675, "best_so_far": 0.09763296693563461}
+{"call": 39243, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.3491973876953125, "best_so_far": 0.09763296693563461}
+{"call": 39244, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.34514665603637695, "best_so_far": 0.09763296693563461}
+{"call": 39245, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -1.2928067445755005, "best_so_far": 0.09763296693563461}
+{"call": 39246, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.8322833776473999, "best_so_far": 0.09763296693563461}
+{"call": 39247, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.8436583876609802, "best_so_far": 0.09763296693563461}
+{"call": 39248, "smiles": "O=C(NC1CCN(c2ccc(F)cc2Cl)CC1)c1ccccn1", "score": -0.7834639549255371, "best_so_far": 0.09763296693563461}
+{"call": 39249, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.0001637935638428, "best_so_far": 0.09763296693563461}
+{"call": 39250, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.3039950132369995, "best_so_far": 0.09763296693563461}
+{"call": 39251, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.1077442169189453, "best_so_far": 0.09763296693563461}
+{"call": 39252, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.035184621810913, "best_so_far": 0.09763296693563461}
+{"call": 39253, "smiles": "O=C(NCc1ccc(F)cc1[O-])c1ccc2c(c1)OCO2", "score": -1.1034607887268066, "best_so_far": 0.09763296693563461}
+{"call": 39254, "smiles": "Nc1cc(F)ccc1CNC(=O)c1ccc2c(c1)OCO2", "score": -1.0526645183563232, "best_so_far": 0.09763296693563461}
+{"call": 39255, "smiles": "O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)CCC2", "score": -0.8801112771034241, "best_so_far": 0.09763296693563461}
+{"call": 39256, "smiles": "CC(C)[C@H](NC(=O)c1cccnc1)c1ccc(F)cc1F", "score": -1.0107383728027344, "best_so_far": 0.09763296693563461}
+{"call": 39257, "smiles": "CC(c1ccc(F)cc1)N1CCN(C(=O)c2ccccn2)CC1", "score": -0.935648500919342, "best_so_far": 0.09763296693563461}
+{"call": 39258, "smiles": "C[C@H]1CN(Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2858916521072388, "best_so_far": 0.09763296693563461}
+{"call": 39259, "smiles": "Cc1cccc(N2CCN(C(=O)NC3CC[NH+](C)CC3)CC2)c1", "score": -1.242962121963501, "best_so_far": 0.09763296693563461}
+{"call": 39260, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(Cl)c1", "score": -1.0088022947311401, "best_so_far": 0.09763296693563461}
+{"call": 39261, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2871453762054443, "best_so_far": 0.09763296693563461}
+{"call": 39262, "smiles": "O=C(NC[C@@H]1CCCC[C@@H]1C1CCOCC1)c1ccc(F)cn1", "score": -1.051059603691101, "best_so_far": 0.09763296693563461}
+{"call": 39263, "smiles": "O=C(CNC(=O)c1ccc(S)cc1)c1ccc(Cl)cc1", "score": -1.3863266706466675, "best_so_far": 0.09763296693563461}
+{"call": 39264, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1", "score": -0.9912737607955933, "best_so_far": 0.09763296693563461}
+{"call": 39265, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -0.9840710163116455, "best_so_far": 0.09763296693563461}
+{"call": 39266, "smiles": "Cc1cc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)ccc1O", "score": -0.8761072158813477, "best_so_far": 0.09763296693563461}
+{"call": 39267, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(O)cc2)no1", "score": -1.2155312299728394, "best_so_far": 0.09763296693563461}
+{"call": 39268, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(F)cc1", "score": -1.0897562503814697, "best_so_far": 0.09763296693563461}
+{"call": 39269, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3F)CC2)cc1", "score": -1.033984661102295, "best_so_far": 0.09763296693563461}
+{"call": 39270, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2106183767318726, "best_so_far": 0.09763296693563461}
+{"call": 39271, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(I)cc1", "score": -1.3957934379577637, "best_so_far": 0.09763296693563461}
+{"call": 39272, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -0.8528904318809509, "best_so_far": 0.09763296693563461}
+{"call": 39273, "smiles": "CCOc1ccc(NC(=O)c2cnn(C)c2)cc1", "score": -1.6195107698440552, "best_so_far": 0.09763296693563461}
+{"call": 39274, "smiles": "CS(=O)(=O)c1ccc(Cc2nc(-c3ccc(F)cc3)no2)cc1", "score": -1.064981460571289, "best_so_far": 0.09763296693563461}
+{"call": 39275, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(O)cc1", "score": -1.53621244430542, "best_so_far": 0.09763296693563461}
+{"call": 39276, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1", "score": -1.093523621559143, "best_so_far": 0.09763296693563461}
+{"call": 39277, "smiles": "[NH3+]c1ccccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9820520281791687, "best_so_far": 0.09763296693563461}
+{"call": 39278, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccccc1-c1ccc(F)cc1", "score": -0.9527975916862488, "best_so_far": 0.09763296693563461}
+{"call": 39279, "smiles": "O=C(Nc1ccc(O)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -1.0437281131744385, "best_so_far": 0.09763296693563461}
+{"call": 39280, "smiles": "O=C(C[NH+]1CCCCCC1)N[C@@H]1CCCN(c2ccccc2)C1", "score": -1.4991964101791382, "best_so_far": 0.09763296693563461}
+{"call": 39281, "smiles": "CCOc1ccc(NC(=O)[C@H]2CCO[C@@H]2C)cc1", "score": -1.6423429250717163, "best_so_far": 0.09763296693563461}
+{"call": 39282, "smiles": "Cc1ccc(CNC(=O)Cc2nc3ccccc3[nH]2)cc1", "score": -1.4075223207473755, "best_so_far": 0.09763296693563461}
+{"call": 39283, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccccc3)CC2)c1", "score": -1.1114581823349, "best_so_far": 0.09763296693563461}
+{"call": 39284, "smiles": "O=C(Nc1cccc(Br)c1)c1ccc(N2CCNC2=O)cc1", "score": -1.0396207571029663, "best_so_far": 0.09763296693563461}
+{"call": 39285, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cn1", "score": -0.9339408874511719, "best_so_far": 0.09763296693563461}
+{"call": 39286, "smiles": "C[C@](O)(CC(=O)NCc1ccc(I)cc1)c1ccccc1", "score": -1.4430423974990845, "best_so_far": 0.09763296693563461}
+{"call": 39287, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(F)c1", "score": -1.0534029006958008, "best_so_far": 0.09763296693563461}
+{"call": 39288, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1", "score": -1.4309614896774292, "best_so_far": 0.09763296693563461}
+{"call": 39289, "smiles": "C[C@@]1([NH+]2CCCC2)CCN(C(=O)Nc2ccc(Cl)cc2)C1", "score": -1.242651104927063, "best_so_far": 0.09763296693563461}
+{"call": 39290, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC(C2CCOCC2)CC1", "score": -0.7228777408599854, "best_so_far": 0.09763296693563461}
+{"call": 39291, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -0.9869071245193481, "best_so_far": 0.09763296693563461}
+{"call": 39292, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -0.9886358380317688, "best_so_far": 0.09763296693563461}
+{"call": 39293, "smiles": "Cc1cc(C(=O)Nc2ccc3c(c2)CC(C)(C)O3)ccc1Br", "score": -0.8974073529243469, "best_so_far": 0.09763296693563461}
+{"call": 39294, "smiles": "O=C(Nc1ccc(F)c(F)c1)C(=O)N1CCc2ccc(F)cc21", "score": -0.5785208344459534, "best_so_far": 0.09763296693563461}
+{"call": 39295, "smiles": "CC1CCCCCC1N=C(O)CNC(=O)c1ccc(F)c(Cl)c1", "score": -0.7223235964775085, "best_so_far": 0.09763296693563461}
+{"call": 39296, "smiles": "Cc1cc(C(=O)NC[C@@H](O)C[NH+]2CCCCC2)ccc1Cl", "score": -1.2753753662109375, "best_so_far": 0.09763296693563461}
+{"call": 39297, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(O)cc2)CC1", "score": -1.5527783632278442, "best_so_far": 0.09763296693563461}
+{"call": 39298, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.3597005605697632, "best_so_far": 0.09763296693563461}
+{"call": 39299, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1715540885925293, "best_so_far": 0.09763296693563461}
+{"call": 39300, "smiles": "C[C@H]1CN(c2ccc(F)cc2)CC[C@H]1NC(=O)c1ccccc1", "score": -1.1494693756103516, "best_so_far": 0.09763296693563461}
+{"call": 39301, "smiles": "C[NH+]1CCC[C@@H](C(=O)NCc2ccc3c(c2)OCCO3)C1", "score": -1.3602709770202637, "best_so_far": 0.09763296693563461}
+{"call": 39302, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2oc(-c3ccccc3)nc2C1", "score": -0.719119131565094, "best_so_far": 0.09763296693563461}
+{"call": 39303, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0925164222717285, "best_so_far": 0.09763296693563461}
+{"call": 39304, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.3315300941467285, "best_so_far": 0.09763296693563461}
+{"call": 39305, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.092536449432373, "best_so_far": 0.09763296693563461}
+{"call": 39306, "smiles": "O=C(NC1CCCCCC1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.2235161066055298, "best_so_far": 0.09763296693563461}
+{"call": 39307, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9594838619232178, "best_so_far": 0.09763296693563461}
+{"call": 39308, "smiles": "O=C(CCc1ccc(F)cc1)NCc1ccc(Br)cc1F", "score": -1.034091830253601, "best_so_far": 0.09763296693563461}
+{"call": 39309, "smiles": "C[NH+]1CC[C@@H](NC(=O)c2cn[nH]c2-c2ccc(F)cc2)C1", "score": -1.0902626514434814, "best_so_far": 0.09763296693563461}
+{"call": 39310, "smiles": "Nc1ccc(CNC(=O)c2cc3ccc(F)cc3s2)cc1", "score": -1.048945426940918, "best_so_far": 0.09763296693563461}
+{"call": 39311, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2[nH]1", "score": -0.9675920605659485, "best_so_far": 0.09763296693563461}
+{"call": 39312, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2o1", "score": -1.0877190828323364, "best_so_far": 0.09763296693563461}
+{"call": 39313, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0061973333358765, "best_so_far": 0.09763296693563461}
+{"call": 39314, "smiles": "O=C(NC1(c2ccc(Br)cc2)CCC1)c1ccc(F)cc1", "score": -1.2539660930633545, "best_so_far": 0.09763296693563461}
+{"call": 39315, "smiles": "CS(=O)(=O)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.1784207820892334, "best_so_far": 0.09763296693563461}
+{"call": 39316, "smiles": "O=C(N[C@@H]1C[C@H]1C1CC[NH2+]C1)c1ccc(-c2ccccc2)cc1", "score": -1.1854257583618164, "best_so_far": 0.09763296693563461}
+{"call": 39317, "smiles": "C[NH+]1CC[C@H](NC(=O)c2ccnn2-c2ccc(Cl)cc2)C1", "score": -1.0080090761184692, "best_so_far": 0.09763296693563461}
+{"call": 39318, "smiles": "O=C(Cc1cc(Cl)ccc1Cl)Nc1ccc(-c2nn[n-]n2)cc1", "score": -0.6689136028289795, "best_so_far": 0.09763296693563461}
+{"call": 39319, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)c1ccccn1", "score": -0.9115505218505859, "best_so_far": 0.09763296693563461}
+{"call": 39320, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)co1", "score": -1.1197104454040527, "best_so_far": 0.09763296693563461}
+{"call": 39321, "smiles": "C[C@H]1CN(C(=O)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21", "score": -0.6516454815864563, "best_so_far": 0.09763296693563461}
+{"call": 39322, "smiles": "C=C(C)CC(=O)Nc1ccc(C)c(C)c1", "score": -1.6377758979797363, "best_so_far": 0.09763296693563461}
+{"call": 39323, "smiles": "Cc1ccc2c(c1)CCN2C(=O)C(=O)Nc1ccc(F)c(Cl)c1", "score": -0.5845362544059753, "best_so_far": 0.09763296693563461}
+{"call": 39324, "smiles": "C[C@@H]1CN(C(=O)C(=O)Nc2ccc(F)c(F)c2)c2ccccc21", "score": -0.6624159216880798, "best_so_far": 0.09763296693563461}
+{"call": 39325, "smiles": "Cc1cc(N)ccc1CC(=O)Nc1ccc(-c2nn[n-]n2)cc1", "score": -0.9595872163772583, "best_so_far": 0.09763296693563461}
+{"call": 39326, "smiles": "O=C(Cc1ccc(F)cc1O)Nc1ccc(-c2nn[n-]n2)cc1", "score": -1.015467643737793, "best_so_far": 0.09763296693563461}
+{"call": 39327, "smiles": "CN1CC[NH+](CC(=O)Nc2ccc(N3CCOCC3)cc2)CC1", "score": -1.5293372869491577, "best_so_far": 0.09763296693563461}
+{"call": 39328, "smiles": "O=C1CC[NH+](CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -1.2024542093276978, "best_so_far": 0.09763296693563461}
+{"call": 39329, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5049483180046082, "best_so_far": 0.09763296693563461}
+{"call": 39330, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nn(-c3ccccc3)cc2C1", "score": -0.6712462902069092, "best_so_far": 0.09763296693563461}
+{"call": 39331, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.504943311214447, "best_so_far": 0.09763296693563461}
+{"call": 39332, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5052579641342163, "best_so_far": 0.09763296693563461}
+{"call": 39333, "smiles": "Cc1c(NC(=O)c2ccc(F)c(O)c2)cccc1S(N)(=O)=O", "score": -0.8612028360366821, "best_so_far": 0.09763296693563461}
+{"call": 39334, "smiles": "Cc1ccc(C(=O)Nc2cccc(S(C)(=O)=O)c2C)cc1Cl", "score": -0.7870885133743286, "best_so_far": 0.09763296693563461}
+{"call": 39335, "smiles": "Cc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2C)cc1C", "score": -0.868794858455658, "best_so_far": 0.09763296693563461}
+{"call": 39336, "smiles": "O=C(NC[C@H](O)Cc1ccccc1)c1ccc(F)c(F)c1", "score": -1.3455114364624023, "best_so_far": 0.09763296693563461}
+{"call": 39337, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CCC([NH+]2CCOCC2)CC1", "score": -0.8862698674201965, "best_so_far": 0.09763296693563461}
+{"call": 39338, "smiles": "Nc1ccc(NC(=O)N2CC[NH+](C3CCOCC3)CC2)c(F)c1", "score": -1.0093563795089722, "best_so_far": 0.09763296693563461}
+{"call": 39339, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)C1CCOCC1", "score": -0.9479013681411743, "best_so_far": 0.09763296693563461}
+{"call": 39340, "smiles": "O=C(NC1CCOCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.9511101841926575, "best_so_far": 0.09763296693563461}
+{"call": 39341, "smiles": "O=C(N[C@@H]1CCO[C@@H]1c1cccs1)c1ccc(F)c(F)c1", "score": -0.9935752749443054, "best_so_far": 0.09763296693563461}
+{"call": 39342, "smiles": "Cc1ccc(S(C)(=O)=O)c(NC(=O)c2ccc(C)c(Cl)c2)c1", "score": -0.8583613634109497, "best_so_far": 0.09763296693563461}
+{"call": 39343, "smiles": "O=C(NCc1nc2ccccc2o1)c1ccc(F)c(Br)c1", "score": -0.9758002758026123, "best_so_far": 0.09763296693563461}
+{"call": 39344, "smiles": "Cc1cc(C(=O)Nc2ccc3c(c2)CC(C)(C)O3)ccc1F", "score": -0.9887445569038391, "best_so_far": 0.09763296693563461}
+{"call": 39345, "smiles": "CN1CC[C@H](NC(=O)c2ccc(-c3ccccn3)cc2)C1=O", "score": -1.0914915800094604, "best_so_far": 0.09763296693563461}
+{"call": 39346, "smiles": "O=C(Nc1ccc(F)cc1Br)c1ccc(-c2ccccc2)cc1", "score": -1.0404672622680664, "best_so_far": 0.09763296693563461}
+{"call": 39347, "smiles": "O=C(Nc1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1O", "score": -1.0403519868850708, "best_so_far": 0.09763296693563461}
+{"call": 39348, "smiles": "COC(=O)c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.6140265464782715, "best_so_far": 0.09763296693563461}
+{"call": 39349, "smiles": "Cc1[nH]ccc1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.0002477169036865, "best_so_far": 0.09763296693563461}
+{"call": 39350, "smiles": "Cc1nnc(NC(=O)[C@H]2CC[C@H](c3ccc(F)cc3)C2)s1", "score": -0.7679824233055115, "best_so_far": 0.09763296693563461}
+{"call": 39351, "smiles": "Cc1[nH+]cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)s1", "score": -1.0264379978179932, "best_so_far": 0.09763296693563461}
+{"call": 39352, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)[nH]1", "score": -1.2515027523040771, "best_so_far": 0.09763296693563461}
+{"call": 39353, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2cc(-c3ccccc3)nn2C1", "score": -0.6782994866371155, "best_so_far": 0.09763296693563461}
+{"call": 39354, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.510182797908783, "best_so_far": 0.09763296693563461}
+{"call": 39355, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)nn2C1", "score": -0.5782570838928223, "best_so_far": 0.09763296693563461}
+{"call": 39356, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5120441317558289, "best_so_far": 0.09763296693563461}
+{"call": 39357, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5120570659637451, "best_so_far": 0.09763296693563461}
+{"call": 39358, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.60268634557724, "best_so_far": 0.09763296693563461}
+{"call": 39359, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5120522975921631, "best_so_far": 0.09763296693563461}
+{"call": 39360, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)[nH]c2C1", "score": -0.6763448715209961, "best_so_far": 0.09763296693563461}
+{"call": 39361, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5038967132568359, "best_so_far": 0.09763296693563461}
+{"call": 39362, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5039309859275818, "best_so_far": 0.09763296693563461}
+{"call": 39363, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5039283633232117, "best_so_far": 0.09763296693563461}
+{"call": 39364, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5054412484169006, "best_so_far": 0.09763296693563461}
+{"call": 39365, "smiles": "Cc1ccc(NC(=O)C(=O)N2CCc3ccc(Br)cc32)cc1C", "score": -0.6187036633491516, "best_so_far": 0.09763296693563461}
+{"call": 39366, "smiles": "Cc1ccc(NC(=O)C(=O)N2CCc3cc(F)ccc32)cc1F", "score": -0.6177977323532104, "best_so_far": 0.09763296693563461}
+{"call": 39367, "smiles": "Cc1cc(NC(=O)C(=O)N2CCc3cc(Cl)ccc32)ccc1Cl", "score": -0.5092892050743103, "best_so_far": 0.09763296693563461}
+{"call": 39368, "smiles": "Cc1ccc(NC(=O)C(=O)N2CCc3ccc(F)cc32)cc1F", "score": -0.736345648765564, "best_so_far": 0.09763296693563461}
+{"call": 39369, "smiles": "Cc1cc(NC(=O)C(=O)N2C[C@H](C)c3ccccc32)ccc1O", "score": -0.8261556029319763, "best_so_far": 0.09763296693563461}
+{"call": 39370, "smiles": "Cc1cc(NC(=O)C(=O)N2C[C@@H](C)c3ccccc32)ccc1F", "score": -0.7130114436149597, "best_so_far": 0.09763296693563461}
+{"call": 39371, "smiles": "Cc1cc(NC(=O)C(=O)N2C[C@H](C)c3ccccc32)ccc1Cl", "score": -0.653576135635376, "best_so_far": 0.09763296693563461}
+{"call": 39372, "smiles": "C[C@H]1CN(C(=O)C(=O)Nc2ccc(F)c(F)c2)c2ccccc21", "score": -0.6624206304550171, "best_so_far": 0.09763296693563461}
+{"call": 39373, "smiles": "Cc1ccc(NC(=O)C(=O)N2C[C@H](C)c3ccccc32)cc1F", "score": -0.6912586092948914, "best_so_far": 0.09763296693563461}
+{"call": 39374, "smiles": "Cc1cc(NC(=O)C(=O)N2C[C@H](C)c3ccccc32)ccc1Br", "score": -0.627278745174408, "best_so_far": 0.09763296693563461}
+{"call": 39375, "smiles": "C[C@H]1CN(C(=O)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21", "score": -0.5903559923171997, "best_so_far": 0.09763296693563461}
+{"call": 39376, "smiles": "C[C@@H]1CN(C(=O)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21", "score": -0.5823070406913757, "best_so_far": 0.09763296693563461}
+{"call": 39377, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5100294351577759, "best_so_far": 0.09763296693563461}
+{"call": 39378, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5039024949073792, "best_so_far": 0.09763296693563461}
+{"call": 39379, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2sc(-c3ccccc3)nc2C1", "score": -0.5085492730140686, "best_so_far": 0.09763296693563461}
+{"call": 39380, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCc2nc(-c3ccccc3)sc2C1", "score": -0.5039365291595459, "best_so_far": 0.09763296693563461}
+{"call": 39381, "smiles": "Cc1nnc(NC(=O)[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)s1", "score": -0.7779643535614014, "best_so_far": 0.09763296693563461}
+{"call": 39382, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.790498673915863, "best_so_far": 0.09763296693563461}
+{"call": 39383, "smiles": "Cc1cc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -1.044114589691162, "best_so_far": 0.09763296693563461}
+{"call": 39384, "smiles": "Cc1nnc(NC(=O)[C@@H]2CC[C@H](c3ccc(F)cc3)C2)s1", "score": -0.7643358111381531, "best_so_far": 0.09763296693563461}
+{"call": 39385, "smiles": "Cc1ccccc1-n1cc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c2ccccc21", "score": -0.6173276305198669, "best_so_far": 0.09763296693563461}
+{"call": 39386, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.45058056712150574, "best_so_far": 0.09763296693563461}
+{"call": 39387, "smiles": "COc1ccc(N2CC[NH+](Cc3ccc(C)s3)CC2)c(Cl)c1", "score": -0.9239851236343384, "best_so_far": 0.09763296693563461}
+{"call": 39388, "smiles": "Cc1ccc(C[NH+]2CCC(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.431248664855957, "best_so_far": 0.09763296693563461}
+{"call": 39389, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2408249378204346, "best_so_far": 0.09763296693563461}
+{"call": 39390, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Br)cc3)nn2)cc1", "score": -0.8857991695404053, "best_so_far": 0.09763296693563461}
+{"call": 39391, "smiles": "C[C@H]1CN(C(=O)Nc2cccc(F)c2)CCN1c1ccccc1", "score": -1.0755434036254883, "best_so_far": 0.09763296693563461}
+{"call": 39392, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)OCCO2", "score": -1.3567535877227783, "best_so_far": 0.09763296693563461}
+{"call": 39393, "smiles": "Oc1ccc(CNc2ccccc2-c2ccc(F)cc2)cc1", "score": -1.2612040042877197, "best_so_far": 0.09763296693563461}
+{"call": 39394, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1080896854400635, "best_so_far": 0.09763296693563461}
+{"call": 39395, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "score": -0.9610958695411682, "best_so_far": 0.09763296693563461}
+{"call": 39396, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ncc(Br)cn3)CC2)cc1", "score": -0.9119654297828674, "best_so_far": 0.09763296693563461}
+{"call": 39397, "smiles": "Cc1ccc(O)c(NC(=O)c2ccc(N3CCOCC3)cc2)c1", "score": -1.2075837850570679, "best_so_far": 0.09763296693563461}
+{"call": 39398, "smiles": "CC[C@H]1CCN(C(=O)NCc2ccc(Br)cc2)C1", "score": -1.473758339881897, "best_so_far": 0.09763296693563461}
+{"call": 39399, "smiles": "O=C1Cc2cc(C(=O)NCC3CCCCC3)ccc2N1", "score": -1.3314131498336792, "best_so_far": 0.09763296693563461}
+{"call": 39400, "smiles": "CC(C)(C(=O)NCCc1ccccc1)c1ccc(Br)cc1", "score": -1.4732941389083862, "best_so_far": 0.09763296693563461}
+{"call": 39401, "smiles": "Cc1nc(C2CCN(C(=O)COC3CCCC3)CC2)n[nH]1", "score": -1.0740439891815186, "best_so_far": 0.09763296693563461}
+{"call": 39402, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.923123300075531, "best_so_far": 0.09763296693563461}
+{"call": 39403, "smiles": "c1cc(-c2nn[n-]n2)ccc1CNc1ccc2c(c1)CCO2", "score": -1.0769891738891602, "best_so_far": 0.09763296693563461}
+{"call": 39404, "smiles": "Nc1ccc(NC(=O)C2CCN(CC(F)(F)F)CC2)cc1", "score": -1.029473066329956, "best_so_far": 0.09763296693563461}
+{"call": 39405, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(F)ccc1F", "score": -1.0397708415985107, "best_so_far": 0.09763296693563461}
+{"call": 39406, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.129991054534912, "best_so_far": 0.09763296693563461}
+{"call": 39407, "smiles": "O=C(c1ccc(O)cc1)N1CCC(Oc2ccccc2F)CC1", "score": -1.1818698644638062, "best_so_far": 0.09763296693563461}
+{"call": 39408, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9847299456596375, "best_so_far": 0.09763296693563461}
+{"call": 39409, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.9832467436790466, "best_so_far": 0.09763296693563461}
+{"call": 39410, "smiles": "Cc1ccc(Nc2ccccc2)cc1C", "score": -1.7238408327102661, "best_so_far": 0.09763296693563461}
+{"call": 39411, "smiles": "CC(C)(CNC(=O)c1cnccc1F)c1ccc(Br)cc1", "score": -0.9635239243507385, "best_so_far": 0.09763296693563461}
+{"call": 39412, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1074153184890747, "best_so_far": 0.09763296693563461}
+{"call": 39413, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(Br)cc3)cc2)CC1", "score": -1.2967889308929443, "best_so_far": 0.09763296693563461}
+{"call": 39414, "smiles": "CC(C)[C@@H](O)C(=O)N[C@H]1CCC[NH+](Cc2ccccc2)C1", "score": -1.5177531242370605, "best_so_far": 0.09763296693563461}
+{"call": 39415, "smiles": "O=C(c1ccc(-c2nc3ccccc3s2)cc1)N1CCS(=O)(=O)C1", "score": -0.8453181982040405, "best_so_far": 0.09763296693563461}
+{"call": 39416, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1068272590637207, "best_so_far": 0.09763296693563461}
+{"call": 39417, "smiles": "CC(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(F)c2)C1", "score": -0.9970566630363464, "best_so_far": 0.09763296693563461}
+{"call": 39418, "smiles": "O=[N+]([O-])c1cccc(N2CCN(Cc3ccc(F)c(Cl)c3)CC2)c1", "score": -0.7616451978683472, "best_so_far": 0.09763296693563461}
+{"call": 39419, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8107590675354004, "best_so_far": 0.09763296693563461}
+{"call": 39420, "smiles": "Cc1ccc(C(=O)NCc2ccc3[nH]ccc3c2)cc1Br", "score": -0.9480799436569214, "best_so_far": 0.09763296693563461}
+{"call": 39421, "smiles": "Cc1ccccc1-n1nc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21", "score": -0.5780743360519409, "best_so_far": 0.09763296693563461}
+{"call": 39422, "smiles": "C[C@@H]1CN(C(=O)c2[nH]c3ccccc3c2-c2ccc(F)cc2)C[C@@H](C)O1", "score": -0.6623480916023254, "best_so_far": 0.09763296693563461}
+{"call": 39423, "smiles": "C[C@@H]1CN(C(=O)c2cn(C)c3ccccc23)CCN1CC(F)(F)F", "score": -0.4216499924659729, "best_so_far": 0.09763296693563461}
+{"call": 39424, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@@H](C)O1", "score": -0.5156204104423523, "best_so_far": 0.09763296693563461}
+{"call": 39425, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1508455276489258, "best_so_far": 0.09763296693563461}
+{"call": 39426, "smiles": "Cc1cccnc1NC(=O)N1CCC(c2ccc(O)cc2)CC1", "score": -1.0129905939102173, "best_so_far": 0.09763296693563461}
+{"call": 39427, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn1", "score": -0.9699065089225769, "best_so_far": 0.09763296693563461}
+{"call": 39428, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "score": -1.2013287544250488, "best_so_far": 0.09763296693563461}
+{"call": 39429, "smiles": "C[NH+]1CCN(Cc2ccc(Oc3ccc(F)cc3)cc2)CC1", "score": -1.3406542539596558, "best_so_far": 0.09763296693563461}
+{"call": 39430, "smiles": "CC1CCC(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)CC1", "score": -1.2795181274414062, "best_so_far": 0.09763296693563461}
+{"call": 39431, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3262377977371216, "best_so_far": 0.09763296693563461}
+{"call": 39432, "smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CCN1C", "score": -1.3804192543029785, "best_so_far": 0.09763296693563461}
+{"call": 39433, "smiles": "c1csc(N2CC[NH+](Cc3ccc(N4CCOCC4)cc3)CC2)n1", "score": -1.2143412828445435, "best_so_far": 0.09763296693563461}
+{"call": 39434, "smiles": "Fc1cc(Cl)ccc1CSc1ncc(-c2ccc(Cl)cc2)o1", "score": -0.7297447919845581, "best_so_far": 0.09763296693563461}
+{"call": 39435, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ncc(F)cn3)CC2)cc1", "score": -1.1226575374603271, "best_so_far": 0.09763296693563461}
+{"call": 39436, "smiles": "C[NH+]1CCN(Cc2ccc(F)cc2)CC1", "score": -1.7346490621566772, "best_so_far": 0.09763296693563461}
+{"call": 39437, "smiles": "Cc1cccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.2045819759368896, "best_so_far": 0.09763296693563461}
+{"call": 39438, "smiles": "Cc1ccc([C@H]2CCCC[C@H]2NC(=O)[C@@H]2CCCC[NH+]2C)cc1", "score": -1.004341959953308, "best_so_far": 0.09763296693563461}
+{"call": 39439, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Br)CC1", "score": -0.9354247450828552, "best_so_far": 0.09763296693563461}
+{"call": 39440, "smiles": "O=C(Nc1ccccc1F)N1CCO[C@@H](c2cccc(Br)c2)C1", "score": -1.0045369863510132, "best_so_far": 0.09763296693563461}
+{"call": 39441, "smiles": "COc1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1F", "score": -0.8812580704689026, "best_so_far": 0.09763296693563461}
+{"call": 39442, "smiles": "COc1cc(CN2CCCCC2)ccc1-c1nc2ccccc2s1", "score": -0.8450137376785278, "best_so_far": 0.09763296693563461}
+{"call": 39443, "smiles": "COc1ccc(Cc2nc(-c3ccc(Cl)c(F)c3)no2)cc1", "score": -0.882087767124176, "best_so_far": 0.09763296693563461}
+{"call": 39444, "smiles": "COc1ccc(NC(=O)CCc2ccc(Br)cc2)c(C)c1", "score": -1.2590042352676392, "best_so_far": 0.09763296693563461}
+{"call": 39445, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.1902645826339722, "best_so_far": 0.09763296693563461}
+{"call": 39446, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(F)c(C)c2)CC1", "score": -1.1655136346817017, "best_so_far": 0.09763296693563461}
+{"call": 39447, "smiles": "O=C(Nc1ccnn1-c1ccc(Cl)cc1)[C@@H]1CC[C@@H](F)C1", "score": -1.0208483934402466, "best_so_far": 0.09763296693563461}
+{"call": 39448, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.5019047260284424, "best_so_far": 0.09763296693563461}
+{"call": 39449, "smiles": "C[C@@H]1CN(C(=O)c2cn(C)c3ccccc23)CCN1c1ccccc1F", "score": -0.3968111276626587, "best_so_far": 0.09763296693563461}
+{"call": 39450, "smiles": "Cc1ccccc1N1CCN(C(=O)c2cn(C)c3ccccc23)C[C@H]1C", "score": -0.460929811000824, "best_so_far": 0.09763296693563461}
+{"call": 39451, "smiles": "Cc1ccccc1N1CCN(C(=O)c2cn(C)c3ccccc23)C[C@H]1C", "score": -0.5578623414039612, "best_so_far": 0.09763296693563461}
+{"call": 39452, "smiles": "C[C@@H]1CN(C(=O)c2cn(C)c3ccccc23)CCN1CC(F)(F)F", "score": -0.4290844798088074, "best_so_far": 0.09763296693563461}
+{"call": 39453, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@H](C)O1", "score": -0.6105208992958069, "best_so_far": 0.09763296693563461}
+{"call": 39454, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@@H](C)O1", "score": -0.5159083604812622, "best_so_far": 0.09763296693563461}
+{"call": 39455, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@H](C)O1", "score": -0.6128196716308594, "best_so_far": 0.09763296693563461}
+{"call": 39456, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@H](C)O1", "score": -0.4876015782356262, "best_so_far": 0.09763296693563461}
+{"call": 39457, "smiles": "Cc1ccccc1-n1nc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21", "score": -0.5800996422767639, "best_so_far": 0.09763296693563461}
+{"call": 39458, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@@H](C)O1", "score": -0.5134319067001343, "best_so_far": 0.09763296693563461}
+{"call": 39459, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@@H](C)O1", "score": -0.5165988206863403, "best_so_far": 0.09763296693563461}
+{"call": 39460, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@@H](C)O1", "score": -0.5196226835250854, "best_so_far": 0.09763296693563461}
+{"call": 39461, "smiles": "C[C@@H]1CN(C(=O)c2oc3ccccc3c2-c2ccccc2F)C[C@H](C)O1", "score": -0.7266865968704224, "best_so_far": 0.09763296693563461}
+{"call": 39462, "smiles": "Cc1ccccc1-n1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21", "score": -0.6201185584068298, "best_so_far": 0.09763296693563461}
+{"call": 39463, "smiles": "C[C@@H]1CN(C(=O)c2cn(-c3ccccc3F)c3ccccc23)C[C@@H](C)O1", "score": -0.562550961971283, "best_so_far": 0.09763296693563461}
+{"call": 39464, "smiles": "C[C@@H]1CN(C(=O)c2oc3ccccc3c2CC(=O)[O-])C[C@H](C)O1", "score": -0.9535181522369385, "best_so_far": 0.09763296693563461}
+{"call": 39465, "smiles": "Fc1ccc(CSc2ncc(-c3ccc(F)cc3F)o2)cc1", "score": -0.858584463596344, "best_so_far": 0.09763296693563461}
+{"call": 39466, "smiles": "Cc1ccc(-c2cnc(SCc3ccc(Cl)cc3)o2)c(Cl)c1", "score": -0.7974618673324585, "best_so_far": 0.09763296693563461}
+{"call": 39467, "smiles": "Cc1cc(CSc2ncc(-c3ccccc3C)o2)ccc1Cl", "score": -0.8959211111068726, "best_so_far": 0.09763296693563461}
+{"call": 39468, "smiles": "Fc1ccc(-c2cnc(SCc3ccc(Cl)cc3)o2)c(F)c1", "score": -0.8145521283149719, "best_so_far": 0.09763296693563461}
+{"call": 39469, "smiles": "O=C([C@H]1CCc2ccccc21)N1CC[NH+](Cc2ccc(F)c(F)c2)CC1", "score": -0.6416628956794739, "best_so_far": 0.09763296693563461}
+{"call": 39470, "smiles": "Cc1ccc2nc(N3CC[NH+](Cc4ccc(C)c(F)c4)CC3)[nH]c2c1", "score": -0.533950686454773, "best_so_far": 0.09763296693563461}
+{"call": 39471, "smiles": "O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(F)c(Cl)c3)CC2)cc1", "score": -0.7962357997894287, "best_so_far": 0.09763296693563461}
+{"call": 39472, "smiles": "O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(F)c(Cl)c3)CC2)nc1", "score": -0.7972164154052734, "best_so_far": 0.09763296693563461}
+{"call": 39473, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCC2)C1)c1ccc(F)c(F)c1", "score": -0.9060113430023193, "best_so_far": 0.09763296693563461}
+{"call": 39474, "smiles": "O=C(NCc1ccc(Br)c(F)c1)[C@@H]1CC[C@@H]2CCC[NH+]2C1", "score": -0.7684691548347473, "best_so_far": 0.09763296693563461}
+{"call": 39475, "smiles": "Cc1ccc(NC(=O)N[C@@H]2CC[NH+]3CCC[C@@H]3C2)cc1F", "score": -1.0232114791870117, "best_so_far": 0.09763296693563461}
+{"call": 39476, "smiles": "O=C(NCc1ccc(F)c(Br)c1)[C@@H]1CC[NH+]2CCC[C@H]2C1", "score": -0.753783106803894, "best_so_far": 0.09763296693563461}
+{"call": 39477, "smiles": "COc1cc(CN2CCCCC2)ccc1-c1nc2ccccc2s1", "score": -0.8551220297813416, "best_so_far": 0.09763296693563461}
+{"call": 39478, "smiles": "COc1cc(CN2CCSCC2)ccc1-c1ccc(C#N)cc1", "score": -1.2280316352844238, "best_so_far": 0.09763296693563461}
+{"call": 39479, "smiles": "COc1ccc(-c2noc(C)n2)cc1CN1CCN(C)CC1", "score": -1.1482704877853394, "best_so_far": 0.09763296693563461}
+{"call": 39480, "smiles": "COc1cc(CN2CCOCC2)ccc1-c1nc2ccccc2[nH]1", "score": -0.9758484959602356, "best_so_far": 0.09763296693563461}
+{"call": 39481, "smiles": "C[C@H]1CN(C(=O)c2cn(C)c3ccccc23)CCN1c1ccccc1F", "score": -0.39089635014533997, "best_so_far": 0.09763296693563461}
+{"call": 39482, "smiles": "CC1CN(C(=O)c2cn(C)c3ccccc23)CCN1c1ccccc1F", "score": -0.39643386006355286, "best_so_far": 0.09763296693563461}
+{"call": 39483, "smiles": "C[C@@H]1CN(C(=O)c2cn(C)c3ccccc23)CCN1c1ccccc1Cl", "score": -0.32110750675201416, "best_so_far": 0.09763296693563461}
+{"call": 39484, "smiles": "C[C@H]1CN(C(=O)c2cn(C)c3ccccc23)CCN1c1ccccc1Cl", "score": -0.3194049000740051, "best_so_far": 0.09763296693563461}
+{"call": 39485, "smiles": "CCCCC(=O)N1CCN(C(=O)c2cn(C)c3ccccc23)C[C@H]1C", "score": -0.6485666632652283, "best_so_far": 0.09763296693563461}
+{"call": 39486, "smiles": "CC1CN(C(=O)c2cn(C)c3ccccc23)CCN1CC(F)(F)F", "score": -0.4274349808692932, "best_so_far": 0.09763296693563461}
+{"call": 39487, "smiles": "C[C@H]1CN(C(=O)c2cn(C)c3ccccc23)CCN1CC(F)(F)F", "score": -0.3961092233657837, "best_so_far": 0.09763296693563461}
+{"call": 39488, "smiles": "CCCCC(=O)N1CCN(C(=O)c2cn(C)c3ccccc23)C[C@@H]1C", "score": -0.7356693744659424, "best_so_far": 0.09763296693563461}
+{"call": 39489, "smiles": "C[C@@H]1CN(C(=O)c2cn(C)c3ccccc23)CC[C@H]1c1ccccc1F", "score": -0.3577536344528198, "best_so_far": 0.09763296693563461}
+{"call": 39490, "smiles": "C[C@@H]1CN(C(=O)c2cn(C)c3ccccc23)CCN1c1ccccc1Cl", "score": -0.30024954676628113, "best_so_far": 0.09763296693563461}
+{"call": 39491, "smiles": "Cc1ccccc1N1CCN(C(=O)c2cn(C)c3ccccc23)C[C@H]1C", "score": -0.47478213906288147, "best_so_far": 0.09763296693563461}
+{"call": 39492, "smiles": "C[C@@H]1CN(C(=O)c2cn(C)c3ccccc23)CCN1c1ccccc1Cl", "score": -0.3188064992427826, "best_so_far": 0.09763296693563461}
+{"call": 39493, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@@H](C)O1", "score": -0.517075777053833, "best_so_far": 0.09763296693563461}
+{"call": 39494, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@H](C)O1", "score": -0.5180761218070984, "best_so_far": 0.09763296693563461}
+{"call": 39495, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3Cl)c3ccccc23)C[C@@H](C)O1", "score": -0.44678977131843567, "best_so_far": 0.09763296693563461}
+{"call": 39496, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@@H](C)O1", "score": -0.6126352548599243, "best_so_far": 0.09763296693563461}
+{"call": 39497, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@@H](C)O1", "score": -0.518557071685791, "best_so_far": 0.09763296693563461}
+{"call": 39498, "smiles": "Cc1ccccc1-n1nc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21", "score": -0.5834079384803772, "best_so_far": 0.09763296693563461}
+{"call": 39499, "smiles": "Cc1ccccc1-n1nc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21", "score": -0.5778273940086365, "best_so_far": 0.09763296693563461}
+{"call": 39500, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@@H](C)O1", "score": -0.5198742747306824, "best_so_far": 0.09763296693563461}
+{"call": 39501, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3Cl)c3ccccc23)C[C@@H](C)O1", "score": -0.44349679350852966, "best_so_far": 0.09763296693563461}
+{"call": 39502, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@@H](C)O1", "score": -0.5189951658248901, "best_so_far": 0.09763296693563461}
+{"call": 39503, "smiles": "Cc1ccccc1-n1nc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21", "score": -0.5771714448928833, "best_so_far": 0.09763296693563461}
+{"call": 39504, "smiles": "Cc1ccccc1-n1nc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21", "score": -0.5838407874107361, "best_so_far": 0.09763296693563461}
+{"call": 39505, "smiles": "Cc1ccccc1-n1nc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21", "score": -0.5827710628509521, "best_so_far": 0.09763296693563461}
+{"call": 39506, "smiles": "Cc1ccccc1-n1nc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21", "score": -0.5831301212310791, "best_so_far": 0.09763296693563461}
+{"call": 39507, "smiles": "Cc1ccccc1-n1nc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21", "score": -0.548842191696167, "best_so_far": 0.09763296693563461}
+{"call": 39508, "smiles": "Cc1ccccc1-n1nc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21", "score": -0.5801868438720703, "best_so_far": 0.09763296693563461}
+{"call": 39509, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@@H](C)O1", "score": -0.6112327575683594, "best_so_far": 0.09763296693563461}
+{"call": 39510, "smiles": "Cc1ccccc1-n1nc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21", "score": -0.5546227097511292, "best_so_far": 0.09763296693563461}
+{"call": 39511, "smiles": "C[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c3ccccc23)C[C@@H](C)O1", "score": -0.5184097290039062, "best_so_far": 0.09763296693563461}
+{"call": 39512, "smiles": "Cc1ccccc1-n1nc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21", "score": -0.5810454487800598, "best_so_far": 0.09763296693563461}
+{"call": 39513, "smiles": "C[C@@H]1CCCN(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)C1", "score": -1.2881163358688354, "best_so_far": 0.09763296693563461}
+{"call": 39514, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)[nH]2)cc1", "score": -1.562308430671692, "best_so_far": 0.09763296693563461}
+{"call": 39515, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -1.0396811962127686, "best_so_far": 0.09763296693563461}
+{"call": 39516, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9290654063224792, "best_so_far": 0.09763296693563461}
+{"call": 39517, "smiles": "Cn1cc(C(=O)N2CCC3(CCCC3)C2)c(-c2ccc(F)cc2)n1", "score": -0.7760921120643616, "best_so_far": 0.09763296693563461}
+{"call": 39518, "smiles": "Cc1ccc(CNC2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.3061678409576416, "best_so_far": 0.09763296693563461}
+{"call": 39519, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)co3)n2)cc1", "score": -1.2653934955596924, "best_so_far": 0.09763296693563461}
+{"call": 39520, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -0.9978297352790833, "best_so_far": 0.09763296693563461}
+{"call": 39521, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.092868447303772, "best_so_far": 0.09763296693563461}
+{"call": 39522, "smiles": "CC1(CO)CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.3238645792007446, "best_so_far": 0.09763296693563461}
+{"call": 39523, "smiles": "O=CN1CCCC[C@H]1c1ccccc1", "score": -1.788093090057373, "best_so_far": 0.09763296693563461}
+{"call": 39524, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1)c1ccoc1", "score": -0.9179587960243225, "best_so_far": 0.09763296693563461}
+{"call": 39525, "smiles": "CS(=O)(=O)c1ccc(NC(=O)CCc2ccc(N)cc2)cc1", "score": -1.482909917831421, "best_so_far": 0.09763296693563461}
+{"call": 39526, "smiles": "C[NH+]1CCC[C@H](CNC(=O)CCc2ccc(F)cc2Br)C1", "score": -1.036444902420044, "best_so_far": 0.09763296693563461}
+{"call": 39527, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0613770484924316, "best_so_far": 0.09763296693563461}
+{"call": 39528, "smiles": "O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9655441641807556, "best_so_far": 0.09763296693563461}
+{"call": 39529, "smiles": "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.2199764251708984, "best_so_far": 0.09763296693563461}
+{"call": 39530, "smiles": "Cc1cccc(O)c1C(=O)NCc1ccc2c(c1)OCO2", "score": -1.1684086322784424, "best_so_far": 0.09763296693563461}
+{"call": 39531, "smiles": "Cc1ccccc1N1CCC[C@@H](NC(=O)[C@H]2CCC[NH+](C)C2)C1", "score": -1.1681557893753052, "best_so_far": 0.09763296693563461}
+{"call": 39532, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1cccc(F)c1", "score": -1.3094552755355835, "best_so_far": 0.09763296693563461}
+{"call": 39533, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.571950078010559, "best_so_far": 0.09763296693563461}
+{"call": 39534, "smiles": "O=C1Cc2cc(C(=O)NCC3CCCCC3)ccc2N1", "score": -1.3413629531860352, "best_so_far": 0.09763296693563461}
+{"call": 39535, "smiles": "Cc1ccc(CNC(=O)c2cc3cccc(C)c3[nH]2)cc1", "score": -1.119978427886963, "best_so_far": 0.09763296693563461}
+{"call": 39536, "smiles": "CC(C)c1ccc(C(=O)N2CCN(C3CC[NH2+]CC3)CC2)cc1", "score": -1.012658953666687, "best_so_far": 0.09763296693563461}
+{"call": 39537, "smiles": "CC1CCN(c2ccc(COc3ccc(O)cc3)cc2)CC1", "score": -1.5081582069396973, "best_so_far": 0.09763296693563461}
+{"call": 39538, "smiles": "Cc1cc(C(=O)N[C@H](C)c2ccc(F)cc2Cl)ccc1F", "score": -0.634137749671936, "best_so_far": 0.09763296693563461}
+{"call": 39539, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)o1", "score": -1.4355593919754028, "best_so_far": 0.09763296693563461}
+{"call": 39540, "smiles": "N#Cc1ccc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1", "score": -1.0436036586761475, "best_so_far": 0.09763296693563461}
+{"call": 39541, "smiles": "Cc1cccc(NC(=O)N2CCC(c3ccccc3)CC2)c1Cl", "score": -0.9261387586593628, "best_so_far": 0.09763296693563461}
+{"call": 39542, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0783920288085938, "best_so_far": 0.09763296693563461}
+{"call": 39543, "smiles": "O=C(NCc1ccc(F)cc1)N1CCC2(CC1)OCCO2", "score": -1.5546529293060303, "best_so_far": 0.09763296693563461}
+{"call": 39544, "smiles": "Cc1noc([C@H]2CCC[C@H]2NC(=O)c2ccc(F)cc2)n1", "score": -1.080754280090332, "best_so_far": 0.09763296693563461}
+{"call": 39545, "smiles": "O=C(N[C@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1)[C@H]1CCSC1", "score": -0.6475751399993896, "best_so_far": 0.09763296693563461}
+{"call": 39546, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1c[nH+]c2ccccn12", "score": -1.0289225578308105, "best_so_far": 0.09763296693563461}
+{"call": 39547, "smiles": "O=C(N[C@H]1CCO[C@H]1c1ccc(F)c(F)c1)c1ccns1", "score": -1.0274556875228882, "best_so_far": 0.09763296693563461}
+{"call": 39548, "smiles": "Cc1ccc(C(=O)NCc2cn3ccccc3[nH+]2)cc1Cl", "score": -1.0451164245605469, "best_so_far": 0.09763296693563461}
+{"call": 39549, "smiles": "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "score": -1.548506736755371, "best_so_far": 0.09763296693563461}
+{"call": 39550, "smiles": "O=C(C1CCN(c2ccc(Cl)cc2Cl)CC1)N1CCCC2(CCCC2)C1", "score": -0.510968804359436, "best_so_far": 0.09763296693563461}
+{"call": 39551, "smiles": "O=C(NCc1ccc(Br)cn1)N1CCOC2(CCCC2)C1", "score": -1.404455304145813, "best_so_far": 0.09763296693563461}
+{"call": 39552, "smiles": "Cc1cc(C(=O)N2CCC3(CCCC3)C2)nn1-c1cccc(F)c1", "score": -0.8000074028968811, "best_so_far": 0.09763296693563461}
+{"call": 39553, "smiles": "O=C(Nc1ccc(F)c(F)c1)c1cc(-c2ccco2)on1", "score": -1.2297474145889282, "best_so_far": 0.09763296693563461}
+{"call": 39554, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5439034104347229, "best_so_far": 0.09763296693563461}
+{"call": 39555, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42105522751808167, "best_so_far": 0.09763296693563461}
+{"call": 39556, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1)c1ccsc1", "score": -0.9122137427330017, "best_so_far": 0.09763296693563461}
+{"call": 39557, "smiles": "CC1CCN(C(=O)CNC(=O)[C@H]2CCC[C@@H](C)C2)CC1", "score": -1.2703019380569458, "best_so_far": 0.09763296693563461}
+{"call": 39558, "smiles": "CC[C@H](C)C(=O)C1CCN(C(=O)Nc2cccc(F)c2)CC1", "score": -1.0480047464370728, "best_so_far": 0.09763296693563461}
+{"call": 39559, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3F)C2)cn1", "score": -0.9220253825187683, "best_so_far": 0.09763296693563461}
+{"call": 39560, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccncc1F", "score": -0.8835657835006714, "best_so_far": 0.09763296693563461}
+{"call": 39561, "smiles": "O=C(c1ccc(F)cc1)N1CCCC(C(O)=NCC2CCCOC2)C1", "score": -1.0485402345657349, "best_so_far": 0.09763296693563461}
+{"call": 39562, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28869765996932983, "best_so_far": 0.09763296693563461}
+{"call": 39563, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8268369436264038, "best_so_far": 0.09763296693563461}
+{"call": 39564, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Br)cc2)no1", "score": -0.99983811378479, "best_so_far": 0.09763296693563461}
+{"call": 39565, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.1953798532485962, "best_so_far": 0.09763296693563461}
+{"call": 39566, "smiles": "Cc1ccc(N2CCN(C(=O)NC3CC[NH+](C)CC3)CC2)cc1", "score": -1.1100661754608154, "best_so_far": 0.09763296693563461}
+{"call": 39567, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0731201171875, "best_so_far": 0.09763296693563461}
+{"call": 39568, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9260447025299072, "best_so_far": 0.09763296693563461}
+{"call": 39569, "smiles": "CC(C)(C)CC(=O)N1CCN(c2ccc(N3CCCC3=O)cc2)CC1", "score": -0.8853435516357422, "best_so_far": 0.09763296693563461}
+{"call": 39570, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.1065598726272583, "best_so_far": 0.09763296693563461}
+{"call": 39571, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.15800142288208, "best_so_far": 0.09763296693563461}
+{"call": 39572, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(F)cc1", "score": -1.2505441904067993, "best_so_far": 0.09763296693563461}
+{"call": 39573, "smiles": "Cc1nscc1C(=O)N1CCN(c2ccc(C(C)C)cc2)CC1", "score": -0.7481954097747803, "best_so_far": 0.09763296693563461}
+{"call": 39574, "smiles": "Cc1ncoc1C(=O)N1CC[NH+](CCc2ccc(F)cc2)CC1", "score": -1.0494475364685059, "best_so_far": 0.09763296693563461}
+{"call": 39575, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1110327243804932, "best_so_far": 0.09763296693563461}
+{"call": 39576, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cn1", "score": -1.004416584968567, "best_so_far": 0.09763296693563461}
+{"call": 39577, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45263922214508057, "best_so_far": 0.09763296693563461}
+{"call": 39578, "smiles": "CS(=O)(=O)c1cscc1N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8733408451080322, "best_so_far": 0.09763296693563461}
+{"call": 39579, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(CC(F)(F)F)CC1", "score": -1.186453938484192, "best_so_far": 0.09763296693563461}
+{"call": 39580, "smiles": "Cc1cc(F)c(F)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.42207303643226624, "best_so_far": 0.09763296693563461}
+{"call": 39581, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5410544872283936, "best_so_far": 0.09763296693563461}
+{"call": 39582, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.27374565601348877, "best_so_far": 0.09763296693563461}
+{"call": 39583, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.409587562084198, "best_so_far": 0.09763296693563461}
+{"call": 39584, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.3962661623954773, "best_so_far": 0.09763296693563461}
+{"call": 39585, "smiles": "O=C(C1CCN(c2ccc(Cl)cc2F)CC1)N1CCCC2(CCCC2)C1", "score": -0.5896316766738892, "best_so_far": 0.09763296693563461}
+{"call": 39586, "smiles": "O=C(C1CCN(c2ccc(F)cc2F)CC1)N1CCCC2(CCCC2)C1", "score": -0.6418219208717346, "best_so_far": 0.09763296693563461}
+{"call": 39587, "smiles": "C[C@H]1CCC(=O)N1c1ccc(C(=O)N2CCCC3(CCCC3)C2)cc1", "score": -0.9279619455337524, "best_so_far": 0.09763296693563461}
+{"call": 39588, "smiles": "CC1CCN(c2ccc(C(=O)N3CCCC4(CCCC4)C3)cc2)C1=O", "score": -0.8962606191635132, "best_so_far": 0.09763296693563461}
+{"call": 39589, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5749788284301758, "best_so_far": 0.09763296693563461}
+{"call": 39590, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.607812762260437, "best_so_far": 0.09763296693563461}
+{"call": 39591, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1Cl", "score": -0.400808185338974, "best_so_far": 0.09763296693563461}
+{"call": 39592, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5734211206436157, "best_so_far": 0.09763296693563461}
+{"call": 39593, "smiles": "O=C(NC1CCCC1)[C@@H]1CCCN1c1ccc(F)c(F)c1", "score": -0.9114987850189209, "best_so_far": 0.09763296693563461}
+{"call": 39594, "smiles": "C[NH+]1CCC[C@@H](C(=O)NCCCc2ccc(Br)c(F)c2)C1", "score": -1.0167537927627563, "best_so_far": 0.09763296693563461}
+{"call": 39595, "smiles": "Cc1ccc(C(=O)NC[C@@H]2CC3(CCC3)O2)cc1O", "score": -1.5795402526855469, "best_so_far": 0.09763296693563461}
+{"call": 39596, "smiles": "C[C@@H](O)CNC(=O)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -1.0199322700500488, "best_so_far": 0.09763296693563461}
+{"call": 39597, "smiles": "CC(C)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.112667441368103, "best_so_far": 0.09763296693563461}
+{"call": 39598, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1", "score": -0.9141238331794739, "best_so_far": 0.09763296693563461}
+{"call": 39599, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.0766146183013916, "best_so_far": 0.09763296693563461}
+{"call": 39600, "smiles": "Cc1nocc1C(=O)N1CCN(c2ccc(C(C)C)cc2)CC1", "score": -0.9197348356246948, "best_so_far": 0.09763296693563461}
+{"call": 39601, "smiles": "Cn1cc(C(=O)N2CCC3(CCCC3)C2)c(-c2ccc(Cl)cc2)n1", "score": -0.7146182060241699, "best_so_far": 0.09763296693563461}
+{"call": 39602, "smiles": "Cc1cc(C(=O)N2CCC3(CCCC3)C2)n(-c2cccc(F)c2)n1", "score": -0.7637495994567871, "best_so_far": 0.09763296693563461}
+{"call": 39603, "smiles": "O=C(c1ccc2oc(-c3ccccc3)nc2c1)N1CCC2(CCCC2)C1", "score": -0.9094936847686768, "best_so_far": 0.09763296693563461}
+{"call": 39604, "smiles": "Cc1cc(C(=O)N2CCC3(CCCC3)C2)n(-c2ccc(F)cc2)n1", "score": -0.8714117407798767, "best_so_far": 0.09763296693563461}
+{"call": 39605, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.8723182678222656, "best_so_far": 0.09763296693563461}
+{"call": 39606, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.9728294610977173, "best_so_far": 0.09763296693563461}
+{"call": 39607, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.1948966979980469, "best_so_far": 0.09763296693563461}
+{"call": 39608, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2791763544082642, "best_so_far": 0.09763296693563461}
+{"call": 39609, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3544778525829315, "best_so_far": 0.09763296693563461}
+{"call": 39610, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1N", "score": -0.4983794093132019, "best_so_far": 0.09763296693563461}
+{"call": 39611, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5764023661613464, "best_so_far": 0.09763296693563461}
+{"call": 39612, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc(O)c(O)c3)CC2)cc1Cl", "score": -0.6151648759841919, "best_so_far": 0.09763296693563461}
+{"call": 39613, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41829073429107666, "best_so_far": 0.09763296693563461}
+{"call": 39614, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5696614384651184, "best_so_far": 0.09763296693563461}
+{"call": 39615, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5370065569877625, "best_so_far": 0.09763296693563461}
+{"call": 39616, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.46280637383461, "best_so_far": 0.09763296693563461}
+{"call": 39617, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210403859615326, "best_so_far": 0.09763296693563461}
+{"call": 39618, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41315314173698425, "best_so_far": 0.09763296693563461}
+{"call": 39619, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4186611473560333, "best_so_far": 0.09763296693563461}
+{"call": 39620, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.3768617808818817, "best_so_far": 0.09763296693563461}
+{"call": 39621, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5136224031448364, "best_so_far": 0.09763296693563461}
+{"call": 39622, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.34745171666145325, "best_so_far": 0.09763296693563461}
+{"call": 39623, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1F", "score": -0.4319188594818115, "best_so_far": 0.09763296693563461}
+{"call": 39624, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5458626747131348, "best_so_far": 0.09763296693563461}
+{"call": 39625, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.42635107040405273, "best_so_far": 0.09763296693563461}
+{"call": 39626, "smiles": "Cc1cc(Cl)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1O", "score": -0.506682276725769, "best_so_far": 0.09763296693563461}
+{"call": 39627, "smiles": "Cc1cc(O)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.64314866065979, "best_so_far": 0.09763296693563461}
+{"call": 39628, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)cc1F", "score": -0.42925000190734863, "best_so_far": 0.09763296693563461}
+{"call": 39629, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5540958642959595, "best_so_far": 0.09763296693563461}
+{"call": 39630, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.28427061438560486, "best_so_far": 0.09763296693563461}
+{"call": 39631, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608403146266937, "best_so_far": 0.09763296693563461}
+{"call": 39632, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4591805040836334, "best_so_far": 0.09763296693563461}
+{"call": 39633, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42105138301849365, "best_so_far": 0.09763296693563461}
+{"call": 39634, "smiles": "O=C(c1ccc(F)c(Br)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3303661644458771, "best_so_far": 0.09763296693563461}
+{"call": 39635, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.4974369406700134, "best_so_far": 0.09763296693563461}
+{"call": 39636, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3467901051044464, "best_so_far": 0.09763296693563461}
+{"call": 39637, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.450729101896286, "best_so_far": 0.09763296693563461}
+{"call": 39638, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5462501645088196, "best_so_far": 0.09763296693563461}
+{"call": 39639, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5391812324523926, "best_so_far": 0.09763296693563461}
+{"call": 39640, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(C)c(F)c3)CC2)ccc1F", "score": -0.5335856080055237, "best_so_far": 0.09763296693563461}
+{"call": 39641, "smiles": "CC(C)C(=O)N1CCC[C@H](NC(=O)c2ccc(F)cc2O)C1", "score": -0.8758206963539124, "best_so_far": 0.09763296693563461}
+{"call": 39642, "smiles": "Cc1ccc(NC(=O)N2CCCN(c3ccccc3)CC2)cc1", "score": -1.4070582389831543, "best_so_far": 0.09763296693563461}
+{"call": 39643, "smiles": "Cc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.1480658054351807, "best_so_far": 0.09763296693563461}
+{"call": 39644, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9715865254402161, "best_so_far": 0.09763296693563461}
+{"call": 39645, "smiles": "C[NH+]1CCC(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)CC1", "score": -1.4228579998016357, "best_so_far": 0.09763296693563461}
+{"call": 39646, "smiles": "O=C(c1ccc(Cl)c2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4864383637905121, "best_so_far": 0.09763296693563461}
+{"call": 39647, "smiles": "CC(C)(C)c1nc(CN2CCN(c3ccccc3)CC2)no1", "score": -1.1635940074920654, "best_so_far": 0.09763296693563461}
+{"call": 39648, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.3446285724639893, "best_so_far": 0.09763296693563461}
+{"call": 39649, "smiles": "Cc1cc(CC(=O)N[C@@H]2CCC[C@@H]2c2ccccc2)no1", "score": -1.435470461845398, "best_so_far": 0.09763296693563461}
+{"call": 39650, "smiles": "Cc1ccc(-c2ccccc2)c(NCc2ccc(F)cc2)c1", "score": -1.2383118867874146, "best_so_far": 0.09763296693563461}
+{"call": 39651, "smiles": "O=C(Cc1ccc2ccc(Br)cc2c1)N1CCN(c2ccccc2)CC1", "score": -0.8568382263183594, "best_so_far": 0.09763296693563461}
+{"call": 39652, "smiles": "CC(C)CC(=O)N1CCC(C(=O)NC2CC[NH+](C)CC2)CC1", "score": -1.117266297340393, "best_so_far": 0.09763296693563461}
+{"call": 39653, "smiles": "O=C(N[C@H]1CC12CCCC2)c1nc[nH]c1-c1ccccc1", "score": -1.4274989366531372, "best_so_far": 0.09763296693563461}
+{"call": 39654, "smiles": "O=C([O-])[C@H](C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1", "score": -0.8964646458625793, "best_so_far": 0.09763296693563461}
+{"call": 39655, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.8766673803329468, "best_so_far": 0.09763296693563461}
+{"call": 39656, "smiles": "Fc1ccc(CNC2CCN(C3CCCCC3)CC2)cc1F", "score": -0.9149439930915833, "best_so_far": 0.09763296693563461}
+{"call": 39657, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Cl)cn2)CC1", "score": -0.8338954448699951, "best_so_far": 0.09763296693563461}
+{"call": 39658, "smiles": "Cc1nc(CNC(=O)N2CCCC3(CCOCC3)C2)cs1", "score": -1.3594753742218018, "best_so_far": 0.09763296693563461}
+{"call": 39659, "smiles": "O=C(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1F", "score": -0.9079965949058533, "best_so_far": 0.09763296693563461}
+{"call": 39660, "smiles": "O=C(Nc1ccc2occc2c1)c1ccn(-c2ccccc2)n1", "score": -1.1634564399719238, "best_so_far": 0.09763296693563461}
+{"call": 39661, "smiles": "Cc1ccc(NC(=O)N2CCC(N3CCCC3=O)CC2)cc1", "score": -1.15623140335083, "best_so_far": 0.09763296693563461}
+{"call": 39662, "smiles": "CCOc1cccc(C(=O)N[C@@H]2CC[C@H]([NH3+])C2)c1", "score": -1.6138277053833008, "best_so_far": 0.09763296693563461}
+{"call": 39663, "smiles": "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2)C1", "score": -1.2210958003997803, "best_so_far": 0.09763296693563461}
+{"call": 39664, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0147656202316284, "best_so_far": 0.09763296693563461}
+{"call": 39665, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1", "score": -1.391197681427002, "best_so_far": 0.09763296693563461}
+{"call": 39666, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCO[C@@H](c2ccccc2)C1", "score": -1.113448143005371, "best_so_far": 0.09763296693563461}
+{"call": 39667, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0038467645645142, "best_so_far": 0.09763296693563461}
+{"call": 39668, "smiles": "Nc1ccc(NC(=O)N2CC[NH+](C3CCCCCC3)CC2)cn1", "score": -1.1637561321258545, "best_so_far": 0.09763296693563461}
+{"call": 39669, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)n1", "score": -1.2239816188812256, "best_so_far": 0.09763296693563461}
+{"call": 39670, "smiles": "O=C(O)Cc1ccc(NC(=O)c2ccc(I)cc2)cc1", "score": -1.3841831684112549, "best_so_far": 0.09763296693563461}
+{"call": 39671, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.1577588319778442, "best_so_far": 0.09763296693563461}
+{"call": 39672, "smiles": "NC(=O)N1CCC[C@@H](NC(=O)Cc2ccc(Cl)cc2)C1", "score": -1.3461836576461792, "best_so_far": 0.09763296693563461}
+{"call": 39673, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.9195050001144409, "best_so_far": 0.09763296693563461}
+{"call": 39674, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn1", "score": -0.9698932766914368, "best_so_far": 0.09763296693563461}
+{"call": 39675, "smiles": "Cc1ccccc1[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1", "score": -1.0463201999664307, "best_so_far": 0.09763296693563461}
+{"call": 39676, "smiles": "O=C(c1ccccc1O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.173110008239746, "best_so_far": 0.09763296693563461}
+{"call": 39677, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)C1", "score": -1.0067284107208252, "best_so_far": 0.09763296693563461}
+{"call": 39678, "smiles": "CN1CC[C@H](NC(=O)c2cccc(C3CCCCC3)c2)C1=O", "score": -1.095327615737915, "best_so_far": 0.09763296693563461}
+{"call": 39679, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)C1", "score": -1.0636897087097168, "best_so_far": 0.09763296693563461}
+{"call": 39680, "smiles": "Nc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1", "score": -1.131296157836914, "best_so_far": 0.09763296693563461}
+{"call": 39681, "smiles": "O=C([O-])[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -0.9543968439102173, "best_so_far": 0.09763296693563461}
+{"call": 39682, "smiles": "c1ccc(-c2nnc(CN3CCC(c4ccccc4)CC3)o2)cc1", "score": -1.2355581521987915, "best_so_far": 0.09763296693563461}
+{"call": 39683, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.786564826965332, "best_so_far": 0.09763296693563461}
+{"call": 39684, "smiles": "CCC1CCN(C(=O)C[NH+]2CCC(c3ccccc3)CC2)CC1", "score": -1.31986665725708, "best_so_far": 0.09763296693563461}
+{"call": 39685, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2cccnc2Cl)CC1", "score": -0.7993542551994324, "best_so_far": 0.09763296693563461}
+{"call": 39686, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3N)CC2)nc1", "score": -0.9555434584617615, "best_so_far": 0.09763296693563461}
+{"call": 39687, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8931727409362793, "best_so_far": 0.09763296693563461}
+{"call": 39688, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC(N2CCCC2=O)CC1", "score": -0.9850289821624756, "best_so_far": 0.09763296693563461}
+{"call": 39689, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)C1", "score": -0.9967843890190125, "best_so_far": 0.09763296693563461}
+{"call": 39690, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.3109683990478516, "best_so_far": 0.09763296693563461}
+{"call": 39691, "smiles": "O=C(N[C@H]1CCCN(c2cccc(Br)c2)C1)c1ccncc1F", "score": -0.782904863357544, "best_so_far": 0.09763296693563461}
+{"call": 39692, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.247956395149231, "best_so_far": 0.09763296693563461}
+{"call": 39693, "smiles": "Cc1cc(CC(=O)N2CCC(c3ccc(Cl)cc3)CC2)ccc1F", "score": -0.7048317193984985, "best_so_far": 0.09763296693563461}
+{"call": 39694, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc1", "score": -0.9795237183570862, "best_so_far": 0.09763296693563461}
+{"call": 39695, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.858694314956665, "best_so_far": 0.09763296693563461}
+{"call": 39696, "smiles": "CC1CN(C(=O)CN2CCN(c3ccc(F)cc3)CC2)CC(C)O1", "score": -1.0956848859786987, "best_so_far": 0.09763296693563461}
+{"call": 39697, "smiles": "Cc1cccc(CNc2ccccc2N2CC[NH+](C)CC2)c1", "score": -1.4297322034835815, "best_so_far": 0.09763296693563461}
+{"call": 39698, "smiles": "Cc1ccc(-c2ccccc2COc2ccc(F)cc2)cc1", "score": -1.297227382659912, "best_so_far": 0.09763296693563461}
+{"call": 39699, "smiles": "O=C(Nc1ccccc1-c1nn[n-]n1)C(=O)c1ccccc1", "score": -1.2596485614776611, "best_so_far": 0.09763296693563461}
+{"call": 39700, "smiles": "O=C(CC1CCCCC1)Nc1ccccc1N1CCCC1=O", "score": -1.3536109924316406, "best_so_far": 0.09763296693563461}
+{"call": 39701, "smiles": "Clc1ncc(NCc2ccc(Br)cc2)c(C2CCCCC2)n1", "score": -0.6438276171684265, "best_so_far": 0.09763296693563461}
+{"call": 39702, "smiles": "Fc1ccc(OCC2CCC(c3ccc(Br)cc3)CC2)cc1", "score": -1.1412185430526733, "best_so_far": 0.09763296693563461}
+{"call": 39703, "smiles": "C[C@@H](O)CC(=O)N1CCC(OCc2cccc(Br)c2)CC1", "score": -1.4276491403579712, "best_so_far": 0.09763296693563461}
+{"call": 39704, "smiles": "Cc1ccc(CNc2ccc(N3CCOCC3)nc2)cc1F", "score": -1.1565039157867432, "best_so_far": 0.09763296693563461}
+{"call": 39705, "smiles": "Cc1nc(NCc2cccc(Br)c2)cc(C2CCCCC2)n1", "score": -0.7847853899002075, "best_so_far": 0.09763296693563461}
+{"call": 39706, "smiles": "Clc1ccc(CNc2ccc(Cl)cc2C2CCCCC2)cc1", "score": -0.914787769317627, "best_so_far": 0.09763296693563461}
+{"call": 39707, "smiles": "Cc1ccc(NCC2CCCCC2)c(-c2ccc(O)cc2)c1", "score": -1.3934433460235596, "best_so_far": 0.09763296693563461}
+{"call": 39708, "smiles": "Cc1cc(CNc2ccccc2C2CCCCC2)ccc1Br", "score": -1.0096803903579712, "best_so_far": 0.09763296693563461}
+{"call": 39709, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7178225517272949, "best_so_far": 0.09763296693563461}
+{"call": 39710, "smiles": "O=C(Cc1ccc2ccccc2n1)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.6368204355239868, "best_so_far": 0.09763296693563461}
+{"call": 39711, "smiles": "Nc1ccc(CC(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.83906090259552, "best_so_far": 0.09763296693563461}
+{"call": 39712, "smiles": "C[C@H](C(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccc(F)cc1", "score": -0.7238925695419312, "best_so_far": 0.09763296693563461}
+{"call": 39713, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccc(F)cn1", "score": -1.097939372062683, "best_so_far": 0.09763296693563461}
+{"call": 39714, "smiles": "O=C(N[C@H]1CCCN(c2cccc(F)c2)C1)c1ccccc1F", "score": -0.9575843811035156, "best_so_far": 0.09763296693563461}
+{"call": 39715, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1ccc(Cl)cc1", "score": -0.9702816009521484, "best_so_far": 0.09763296693563461}
+{"call": 39716, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)no1", "score": -1.0638556480407715, "best_so_far": 0.09763296693563461}
+{"call": 39717, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(N)cc2)CC1", "score": -1.4388096332550049, "best_so_far": 0.09763296693563461}
+{"call": 39718, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2ccccc2I)CC1", "score": -0.8524643778800964, "best_so_far": 0.09763296693563461}
+{"call": 39719, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(C)cc2)CC1", "score": -1.3488588333129883, "best_so_far": 0.09763296693563461}
+{"call": 39720, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -1.1767663955688477, "best_so_far": 0.09763296693563461}
+{"call": 39721, "smiles": "O=C(CCCCc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8410103917121887, "best_so_far": 0.09763296693563461}
+{"call": 39722, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8588466644287109, "best_so_far": 0.09763296693563461}
+{"call": 39723, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8206992745399475, "best_so_far": 0.09763296693563461}
+{"call": 39724, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8535192608833313, "best_so_far": 0.09763296693563461}
+{"call": 39725, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.2535836696624756, "best_so_far": 0.09763296693563461}
+{"call": 39726, "smiles": "NC(=O)CN1CCC(NC(=O)c2ccc(O)cc2)CC1", "score": -1.579506754875183, "best_so_far": 0.09763296693563461}
+{"call": 39727, "smiles": "O=C(O)CN1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.4759405851364136, "best_so_far": 0.09763296693563461}
+{"call": 39728, "smiles": "Cc1ccc(C(=O)NC2CCN(CC(=O)O)CC2)cc1", "score": -1.5457381010055542, "best_so_far": 0.09763296693563461}
+{"call": 39729, "smiles": "Cc1cc(F)cnc1C(=O)N[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9289371371269226, "best_so_far": 0.09763296693563461}
+{"call": 39730, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ncccc1O", "score": -1.0726346969604492, "best_so_far": 0.09763296693563461}
+{"call": 39731, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1ccc(F)cc1", "score": -0.953543484210968, "best_so_far": 0.09763296693563461}
+{"call": 39732, "smiles": "CC(C)(C)C(=O)N1CCC[C@H](NC(=O)c2ccccc2Cl)C1", "score": -0.8994747996330261, "best_so_far": 0.09763296693563461}
+{"call": 39733, "smiles": "CC(C)C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -0.8699097633361816, "best_so_far": 0.09763296693563461}
+{"call": 39734, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1", "score": -1.1932945251464844, "best_so_far": 0.09763296693563461}
+{"call": 39735, "smiles": "O=C(O)C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -0.9908120632171631, "best_so_far": 0.09763296693563461}
+{"call": 39736, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1", "score": -1.0811747312545776, "best_so_far": 0.09763296693563461}
+{"call": 39737, "smiles": "O=C(C[NH+]1CCc2ccccc2C1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8148354291915894, "best_so_far": 0.09763296693563461}
+{"call": 39738, "smiles": "O=C(C[NH+]1CCc2ccccc2C1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.8985844850540161, "best_so_far": 0.09763296693563461}
+{"call": 39739, "smiles": "O=C(CN1CCc2ccccc2C1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.7266305088996887, "best_so_far": 0.09763296693563461}
+{"call": 39740, "smiles": "Cc1ccc(C2CCN(C(=O)C[NH+]3CCc4ccccc4C3)CC2)cc1", "score": -0.8662149906158447, "best_so_far": 0.09763296693563461}
+{"call": 39741, "smiles": "Cc1ccc(CC(=O)N2CCC(c3ccc(O)cc3)CC2)cc1C", "score": -0.9427367448806763, "best_so_far": 0.09763296693563461}
+{"call": 39742, "smiles": "Cc1ccc(CC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1C", "score": -0.8338811993598938, "best_so_far": 0.09763296693563461}
+{"call": 39743, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.700162410736084, "best_so_far": 0.09763296693563461}
+{"call": 39744, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8109389543533325, "best_so_far": 0.09763296693563461}
+{"call": 39745, "smiles": "C[C@H](C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1)c1ccc(F)cc1", "score": -0.6100153923034668, "best_so_far": 0.09763296693563461}
+{"call": 39746, "smiles": "C[C@@H](C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1)c1ccc(F)cc1", "score": -0.5401855111122131, "best_so_far": 0.09763296693563461}
+{"call": 39747, "smiles": "C[C@H](C(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccc(Cl)cc1", "score": -0.5924956202507019, "best_so_far": 0.09763296693563461}
+{"call": 39748, "smiles": "C[C@H](C(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccc(F)cc1", "score": -0.7188147306442261, "best_so_far": 0.09763296693563461}
+{"call": 39749, "smiles": "Nc1ccc(C2CCCCC2)cc1NCc1cccc(Cl)c1", "score": -1.0941009521484375, "best_so_far": 0.09763296693563461}
+{"call": 39750, "smiles": "Cc1cccc(CNc2ccc(C3CCCCC3)cc2C)c1", "score": -1.2362223863601685, "best_so_far": 0.09763296693563461}
+{"call": 39751, "smiles": "Cc1ccc(C2CCCCC2)cc1NCc1cccc(N)c1", "score": -1.13979971408844, "best_so_far": 0.09763296693563461}
+{"call": 39752, "smiles": "Oc1cccc(CNc2ccc(C3CCCCC3)c(O)c2)c1", "score": -1.332492709159851, "best_so_far": 0.09763296693563461}
+{"call": 39753, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)ccc1O", "score": -0.8413358330726624, "best_so_far": 0.09763296693563461}
+{"call": 39754, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(C)c3)CC2)cc1", "score": -0.887566089630127, "best_so_far": 0.09763296693563461}
+{"call": 39755, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289026379585266, "best_so_far": 0.09763296693563461}
+{"call": 39756, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1", "score": -0.7269815802574158, "best_so_far": 0.09763296693563461}
+{"call": 39757, "smiles": "O=C(Cc1ccc(O)cc1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.8358243107795715, "best_so_far": 0.09763296693563461}
+{"call": 39758, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.6659517288208008, "best_so_far": 0.09763296693563461}
+{"call": 39759, "smiles": "Cc1ccc(CC(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8000637888908386, "best_so_far": 0.09763296693563461}
+{"call": 39760, "smiles": "O=C(Cc1ccc(F)cc1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.7028740644454956, "best_so_far": 0.09763296693563461}
+{"call": 39761, "smiles": "CCC[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1", "score": -0.6884671449661255, "best_so_far": 0.09763296693563461}
+{"call": 39762, "smiles": "[NH3+][C@@H](CCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.7448372840881348, "best_so_far": 0.09763296693563461}
+{"call": 39763, "smiles": "CCC[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1", "score": -0.6738944053649902, "best_so_far": 0.09763296693563461}
+{"call": 39764, "smiles": "CCC[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.7425116300582886, "best_so_far": 0.09763296693563461}
+{"call": 39765, "smiles": "Cc1ccccc1C(=O)NC1CCN(C(=O)C(C)(C)C)CC1", "score": -1.060667872428894, "best_so_far": 0.09763296693563461}
+{"call": 39766, "smiles": "Cc1ncccc1C(=O)NC1CCN(C(=O)C(C)(C)C)CC1", "score": -0.8891676664352417, "best_so_far": 0.09763296693563461}
+{"call": 39767, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2cccnc2Cl)CC1", "score": -0.7938361167907715, "best_so_far": 0.09763296693563461}
+{"call": 39768, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2ccncc2F)CC1", "score": -0.87892746925354, "best_so_far": 0.09763296693563461}
+{"call": 39769, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.1103096008300781, "best_so_far": 0.09763296693563461}
+{"call": 39770, "smiles": "CC(C)[C@@H]1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1", "score": -1.0965001583099365, "best_so_far": 0.09763296693563461}
+{"call": 39771, "smiles": "CCN1CCN(C(=O)N2CCN(c3cccc(Br)c3)CC2)CC1", "score": -0.987140417098999, "best_so_far": 0.09763296693563461}
+{"call": 39772, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(Cl)nc1", "score": -0.9486642479896545, "best_so_far": 0.09763296693563461}
+{"call": 39773, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7603079080581665, "best_so_far": 0.09763296693563461}
+{"call": 39774, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.825628936290741, "best_so_far": 0.09763296693563461}
+{"call": 39775, "smiles": "CC(=O)N[C@@H]1CCc2cn(Cc3ccc(F)cc3)nc2C1", "score": -1.02942955493927, "best_so_far": 0.09763296693563461}
+{"call": 39776, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)cc1", "score": -0.9770848751068115, "best_so_far": 0.09763296693563461}
+{"call": 39777, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0550434589385986, "best_so_far": 0.09763296693563461}
+{"call": 39778, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1583836078643799, "best_so_far": 0.09763296693563461}
+{"call": 39779, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1216421127319336, "best_so_far": 0.09763296693563461}
+{"call": 39780, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "score": -0.9734850525856018, "best_so_far": 0.09763296693563461}
+{"call": 39781, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1", "score": -1.0845035314559937, "best_so_far": 0.09763296693563461}
+{"call": 39782, "smiles": "CC(C)NC(=O)c1ccc(N2CC(=O)OC2=O)cc1", "score": -1.3151295185089111, "best_so_far": 0.09763296693563461}
+{"call": 39783, "smiles": "COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)C3)cc1", "score": -1.2105355262756348, "best_so_far": 0.09763296693563461}
+{"call": 39784, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.2007479667663574, "best_so_far": 0.09763296693563461}
+{"call": 39785, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.3435795307159424, "best_so_far": 0.09763296693563461}
+{"call": 39786, "smiles": "Fc1ccc(C[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1", "score": -1.1740142107009888, "best_so_far": 0.09763296693563461}
+{"call": 39787, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.162588119506836, "best_so_far": 0.09763296693563461}
+{"call": 39788, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382920742034912, "best_so_far": 0.09763296693563461}
+{"call": 39789, "smiles": "CCOc1ccc([C@@H]2CCC[C@H]2NC(C)=O)cc1", "score": -1.6018537282943726, "best_so_far": 0.09763296693563461}
+{"call": 39790, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c1", "score": -0.8088377118110657, "best_so_far": 0.09763296693563461}
+{"call": 39791, "smiles": "O=C(Nc1ccccc1Cl)N1CCOC[C@@H]1c1ccc(Cl)cc1", "score": -0.932370662689209, "best_so_far": 0.09763296693563461}
+{"call": 39792, "smiles": "O=C(Nc1ccc(F)cc1)N1CCCN(c2ccccc2)CC1", "score": -1.2942451238632202, "best_so_far": 0.09763296693563461}
+{"call": 39793, "smiles": "Cc1ccc(NC(=O)C(C)Oc2ccc(Cl)cc2)c(F)c1", "score": -1.0720977783203125, "best_so_far": 0.09763296693563461}
+{"call": 39794, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC(CC(F)(F)F)CC1", "score": -0.959547758102417, "best_so_far": 0.09763296693563461}
+{"call": 39795, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.8947957158088684, "best_so_far": 0.09763296693563461}
+{"call": 39796, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cn1", "score": -1.5144858360290527, "best_so_far": 0.09763296693563461}
+{"call": 39797, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2c(c1)OCCO2", "score": -1.3837472200393677, "best_so_far": 0.09763296693563461}
+{"call": 39798, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1CC1CCOCC1", "score": -1.2457373142242432, "best_so_far": 0.09763296693563461}
+{"call": 39799, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(N)c1", "score": -1.0868029594421387, "best_so_far": 0.09763296693563461}
+{"call": 39800, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9663769006729126, "best_so_far": 0.09763296693563461}
+{"call": 39801, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1", "score": -0.9618903994560242, "best_so_far": 0.09763296693563461}
+{"call": 39802, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.899389922618866, "best_so_far": 0.09763296693563461}
+{"call": 39803, "smiles": "O=C(c1ccc(C2CC2)cc1)N1CCN(c2ccccc2)CC1", "score": -1.1277750730514526, "best_so_far": 0.09763296693563461}
+{"call": 39804, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.875251829624176, "best_so_far": 0.09763296693563461}
+{"call": 39805, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4734969735145569, "best_so_far": 0.09763296693563461}
+{"call": 39806, "smiles": "O=C(NC1CCN(c2cccc(I)c2)CC1)c1ccccc1Cl", "score": -0.7691166400909424, "best_so_far": 0.09763296693563461}
+{"call": 39807, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1cccc(Cl)c1", "score": -1.1846215724945068, "best_so_far": 0.09763296693563461}
+{"call": 39808, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)nc3)CC2)cc1", "score": -1.0984019041061401, "best_so_far": 0.09763296693563461}
+{"call": 39809, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0113379955291748, "best_so_far": 0.09763296693563461}
+{"call": 39810, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.0373531579971313, "best_so_far": 0.09763296693563461}
+{"call": 39811, "smiles": "O=C(c1ccc(Br)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.8701577186584473, "best_so_far": 0.09763296693563461}
+{"call": 39812, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.9885339736938477, "best_so_far": 0.09763296693563461}
+{"call": 39813, "smiles": "CC1CCC(N2CCN(C(=O)C(=O)N3CC(C)CCC3C)CC2)CC1", "score": -0.7044859528541565, "best_so_far": 0.09763296693563461}
+{"call": 39814, "smiles": "Cc1nn(C)c(C)c1CC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43673139810562134, "best_so_far": 0.09763296693563461}
+{"call": 39815, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6711337566375732, "best_so_far": 0.09763296693563461}
+{"call": 39816, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352322936058044, "best_so_far": 0.09763296693563461}
+{"call": 39817, "smiles": "Cc1cccnc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1", "score": -0.8878695368766785, "best_so_far": 0.09763296693563461}
+{"call": 39818, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9289584755897522, "best_so_far": 0.09763296693563461}
+{"call": 39819, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.8838074803352356, "best_so_far": 0.09763296693563461}
+{"call": 39820, "smiles": "NC(=O)c1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)cc1", "score": -0.8926846385002136, "best_so_far": 0.09763296693563461}
+{"call": 39821, "smiles": "C[NH+]1CCC(CNC(=O)c2cc3ccc(Cl)cc3s2)CC1", "score": -0.7960079908370972, "best_so_far": 0.09763296693563461}
+{"call": 39822, "smiles": "C[NH+]1CCC(NC(=O)N2CCC(c3ccc(F)cc3)CC2)CC1", "score": -1.0956979990005493, "best_so_far": 0.09763296693563461}
+{"call": 39823, "smiles": "O=C(NCc1ccc(Br)cc1F)N1CCC2(CCCC2)C1", "score": -1.040910005569458, "best_so_far": 0.09763296693563461}
+{"call": 39824, "smiles": "O=C(NC[C@@H](O)Cc1cccc(Cl)c1)c1ccc(F)cc1", "score": -1.4446204900741577, "best_so_far": 0.09763296693563461}
+{"call": 39825, "smiles": "NC(=O)CCC[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.4679795503616333, "best_so_far": 0.09763296693563461}
+{"call": 39826, "smiles": "CC(C)C[NH+]1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1", "score": -0.8505411148071289, "best_so_far": 0.09763296693563461}
+{"call": 39827, "smiles": "CCCC[NH2+][C@@H]1CCCN(C(=O)NC2CCOCC2)C1", "score": -1.6012662649154663, "best_so_far": 0.09763296693563461}
+{"call": 39828, "smiles": "CC(C)(O)C[NH+]1CCN(C(=O)Nc2ccc(Cl)nc2)CC1", "score": -1.2804714441299438, "best_so_far": 0.09763296693563461}
+{"call": 39829, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)N1CCCCCC1", "score": -1.2922531366348267, "best_so_far": 0.09763296693563461}
+{"call": 39830, "smiles": "Nc1cccnc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8696199059486389, "best_so_far": 0.09763296693563461}
+{"call": 39831, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.302333950996399, "best_so_far": 0.09763296693563461}
+{"call": 39832, "smiles": "Cc1ccc(CCNC(=O)Cc2ccc(Br)cc2Cl)cc1", "score": -1.0456805229187012, "best_so_far": 0.09763296693563461}
+{"call": 39833, "smiles": "NCc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1", "score": -1.3357360363006592, "best_so_far": 0.09763296693563461}
+{"call": 39834, "smiles": "O=C(Cc1ccccc1)N1CCN(S(=O)(=O)C2CCCCC2)CC1", "score": -1.402951955795288, "best_so_far": 0.09763296693563461}
+{"call": 39835, "smiles": "CC1(C)CC[NH+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0239664316177368, "best_so_far": 0.09763296693563461}
+{"call": 39836, "smiles": "CCc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1", "score": -1.3621318340301514, "best_so_far": 0.09763296693563461}
+{"call": 39837, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.1544663906097412, "best_so_far": 0.09763296693563461}
+{"call": 39838, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9430797696113586, "best_so_far": 0.09763296693563461}
+{"call": 39839, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.9613286852836609, "best_so_far": 0.09763296693563461}
+{"call": 39840, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.5194723010063171, "best_so_far": 0.09763296693563461}
+{"call": 39841, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.8455760478973389, "best_so_far": 0.09763296693563461}
+{"call": 39842, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8473331928253174, "best_so_far": 0.09763296693563461}
+{"call": 39843, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.7887057662010193, "best_so_far": 0.09763296693563461}
+{"call": 39844, "smiles": "O=C(Cc1ccccc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.4595094919204712, "best_so_far": 0.09763296693563461}
+{"call": 39845, "smiles": "CN1CCN(C(=O)C(=O)N2CCC(C3CCCCC3)CC2)CC1=O", "score": -0.8064582347869873, "best_so_far": 0.09763296693563461}
+{"call": 39846, "smiles": "O=C(C(=O)N1CCC2(CCCC2)C1)N1CC[NH+](C2CCCCC2)CC1", "score": -1.0796198844909668, "best_so_far": 0.09763296693563461}
+{"call": 39847, "smiles": "Cc1noc2c1CN(C(=O)C(=O)N1CC[NH+](C3CCCC3)CC1)CC2", "score": -0.5848866105079651, "best_so_far": 0.09763296693563461}
+{"call": 39848, "smiles": "CC1CCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3F)CC2)CC1", "score": -0.6290606260299683, "best_so_far": 0.09763296693563461}
+{"call": 39849, "smiles": "O=C(Cc1ccc2cc(F)ccc2c1)N1CCN(c2ccccc2)CC1", "score": -0.8551727533340454, "best_so_far": 0.09763296693563461}
+{"call": 39850, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.7875398993492126, "best_so_far": 0.09763296693563461}
+{"call": 39851, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289109826087952, "best_so_far": 0.09763296693563461}
+{"call": 39852, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.844635546207428, "best_so_far": 0.09763296693563461}
+{"call": 39853, "smiles": "C[NH+]1CCC[C@@H](NC(=O)[C@H]2CCCN(c3cccc(Cl)c3)C2)C1", "score": -1.0054705142974854, "best_so_far": 0.09763296693563461}
+{"call": 39854, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1cccc(O)c1)c1ccccc1F", "score": -1.1351593732833862, "best_so_far": 0.09763296693563461}
+{"call": 39855, "smiles": "Cc1cccc([C@@H]2OCC[C@@H]2NC(=O)c2cc(C)on2)c1", "score": -1.2952057123184204, "best_so_far": 0.09763296693563461}
+{"call": 39856, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.0271036624908447, "best_so_far": 0.09763296693563461}
+{"call": 39857, "smiles": "Cc1cncc(CNC(=O)N2CCOC3(CCCC3)C2)c1", "score": -1.5505231618881226, "best_so_far": 0.09763296693563461}
+{"call": 39858, "smiles": "C[C@H]1CCC[C@H](C(=O)NCc2ccc3c(c2)OCCO3)C1", "score": -1.3132973909378052, "best_so_far": 0.09763296693563461}
+{"call": 39859, "smiles": "Cc1ccc(C(=O)NC[C@@H]2CC3(CCOCC3)O2)c(F)c1", "score": -1.502747893333435, "best_so_far": 0.09763296693563461}
+{"call": 39860, "smiles": "Cc1oc(C(=O)NC[C@@H]2CCCC2(C)C)c2ccccc12", "score": -1.0668984651565552, "best_so_far": 0.09763296693563461}
+{"call": 39861, "smiles": "Cc1nnc(NC(=O)C2CC[NH+](CCC(C)(C)C)CC2)s1", "score": -0.8690544962882996, "best_so_far": 0.09763296693563461}
+{"call": 39862, "smiles": "NC(=O)CC[NH+]1CCN(C(=O)Nc2cc(Cl)ccc2F)CC1", "score": -0.9126354455947876, "best_so_far": 0.09763296693563461}
+{"call": 39863, "smiles": "O=C(Nc1ccc(F)cc1)N1CC[NH+](CC(F)(F)F)CC1", "score": -1.0957787036895752, "best_so_far": 0.09763296693563461}
+{"call": 39864, "smiles": "CC(C)CC[NH+]1CCN(C(=O)Nc2ccc3nc[nH]c3c2)CC1", "score": -0.9867818355560303, "best_so_far": 0.09763296693563461}
+{"call": 39865, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.7760180830955505, "best_so_far": 0.09763296693563461}
+{"call": 39866, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -1.0683225393295288, "best_so_far": 0.09763296693563461}
+{"call": 39867, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.6530641317367554, "best_so_far": 0.09763296693563461}
+{"call": 39868, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5788127779960632, "best_so_far": 0.09763296693563461}
+{"call": 39869, "smiles": "Cc1n[nH]c2c1CN(C(=O)C(=O)N1CC[NH+](C3CCCC3)CC1)CC2", "score": -0.5171594619750977, "best_so_far": 0.09763296693563461}
+{"call": 39870, "smiles": "Cc1n[nH]c2c1CN(C(=O)C(=O)N1CC[NH+](C3CCCC3)CC1)CC2", "score": -0.49382323026657104, "best_so_far": 0.09763296693563461}
+{"call": 39871, "smiles": "Cc1occ2c1CN(C(=O)C(=O)N1CC[NH+](C3CCCC3)CC1)CC2", "score": -0.6778544187545776, "best_so_far": 0.09763296693563461}
+{"call": 39872, "smiles": "Cn1ncc2c1CCN(C(=O)C(=O)N1CC[NH+](C3CCCC3)CC1)C2", "score": -0.5363170504570007, "best_so_far": 0.09763296693563461}
+{"call": 39873, "smiles": "Cc1ccc(F)c(C2CCN(C(=O)C(=O)N3CCC(C)CC3)CC2)c1", "score": -0.6045247316360474, "best_so_far": 0.09763296693563461}
+{"call": 39874, "smiles": "CC1CCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3F)CC2)CC1", "score": -0.5985184907913208, "best_so_far": 0.09763296693563461}
+{"call": 39875, "smiles": "CC1CCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3F)CC2)CC1", "score": -0.5903654098510742, "best_so_far": 0.09763296693563461}
+{"call": 39876, "smiles": "CC1CCN(C(=O)C(=O)N2CCC(c3ccc(F)cc3F)CC2)CC1", "score": -0.5232129693031311, "best_so_far": 0.09763296693563461}
+{"call": 39877, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.8446263074874878, "best_so_far": 0.09763296693563461}
+{"call": 39878, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1", "score": -0.6610429286956787, "best_so_far": 0.09763296693563461}
+{"call": 39879, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339467406272888, "best_so_far": 0.09763296693563461}
+{"call": 39880, "smiles": "O=C(Cc1ccc(O)c(O)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9504473805427551, "best_so_far": 0.09763296693563461}
+{"call": 39881, "smiles": "Nc1ccc(N2CCN(C(=O)Cc3ccc(F)c(Cl)c3)CC2)cc1", "score": -0.6813037991523743, "best_so_far": 0.09763296693563461}
+{"call": 39882, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N", "score": -0.9038070440292358, "best_so_far": 0.09763296693563461}
+{"call": 39883, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274253964424133, "best_so_far": 0.09763296693563461}
+{"call": 39884, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.7875442504882812, "best_so_far": 0.09763296693563461}
+{"call": 39885, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6519466638565063, "best_so_far": 0.09763296693563461}
+{"call": 39886, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(F)c3)CC2)cc1", "score": -0.8655425906181335, "best_so_far": 0.09763296693563461}
+{"call": 39887, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(O)c(C)c3)CC2)cc1", "score": -0.9716306328773499, "best_so_far": 0.09763296693563461}
+{"call": 39888, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(C)c3)CC2)cc1", "score": -0.9239460229873657, "best_so_far": 0.09763296693563461}
+{"call": 39889, "smiles": "O=C(C(=O)N1CCS(=O)(=O)C1)N1CCC(C2CCCCC2)CC1", "score": -1.1648974418640137, "best_so_far": 0.09763296693563461}
+{"call": 39890, "smiles": "CN1CCN(C(=O)C(=O)N2CCC(C3CCCCC3)CC2)CC1=O", "score": -0.8197826147079468, "best_so_far": 0.09763296693563461}
+{"call": 39891, "smiles": "CN1CCN(C(=O)C(=O)N2CCC(C3CCCCC3)CC2)CC1=O", "score": -0.9360263347625732, "best_so_far": 0.09763296693563461}
+{"call": 39892, "smiles": "CN1CCN(C(=O)C(=O)N2CCC(C3CCCCC3)CC2)CC1=O", "score": -0.8215738534927368, "best_so_far": 0.09763296693563461}
+{"call": 39893, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6570912599563599, "best_so_far": 0.09763296693563461}
+{"call": 39894, "smiles": "O=C(Cc1cc(F)cc(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6292036175727844, "best_so_far": 0.09763296693563461}
+{"call": 39895, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7288926839828491, "best_so_far": 0.09763296693563461}
+{"call": 39896, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(C)c3)CC2)cc1", "score": -0.8620898127555847, "best_so_far": 0.09763296693563461}
+{"call": 39897, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.430015206336975, "best_so_far": 0.09763296693563461}
+{"call": 39898, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cs1", "score": -1.0034557580947876, "best_so_far": 0.09763296693563461}
+{"call": 39899, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(N)cc2)cc1", "score": -1.5312747955322266, "best_so_far": 0.09763296693563461}
+{"call": 39900, "smiles": "CC(NC(=O)c1ccc(N2CCOCC2)cc1)C(F)(F)F", "score": -1.1286661624908447, "best_so_far": 0.09763296693563461}
+{"call": 39901, "smiles": "C[C@H](NC(=O)CCc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.0963172912597656, "best_so_far": 0.09763296693563461}
+{"call": 39902, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3nnc(C)s3)C2)s1", "score": -0.715794026851654, "best_so_far": 0.09763296693563461}
+{"call": 39903, "smiles": "Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1", "score": -1.0960497856140137, "best_so_far": 0.09763296693563461}
+{"call": 39904, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOC3=O)cc2)cc1", "score": -1.3268561363220215, "best_so_far": 0.09763296693563461}
+{"call": 39905, "smiles": "O=C(Cc1ccccn1)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.3827757835388184, "best_so_far": 0.09763296693563461}
+{"call": 39906, "smiles": "Oc1ccc(C[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "score": -1.3665540218353271, "best_so_far": 0.09763296693563461}
+{"call": 39907, "smiles": "C[C@H]1C[NH+](C2CCCCC2)CC[C@H]1NC(=O)c1ccc(N)cc1", "score": -0.9963880777359009, "best_so_far": 0.09763296693563461}
+{"call": 39908, "smiles": "Oc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.4868696928024292, "best_so_far": 0.09763296693563461}
+{"call": 39909, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.6734764575958252, "best_so_far": 0.09763296693563461}
+{"call": 39910, "smiles": "O=C(c1ccccc1Cl)N1CCC[C@@H](Cc2ccc(Cl)cc2)C1", "score": -0.8594889044761658, "best_so_far": 0.09763296693563461}
+{"call": 39911, "smiles": "O=C(Nc1ccccc1N1CCCC1=O)c1ccc(Cl)nc1", "score": -0.9042325019836426, "best_so_far": 0.09763296693563461}
+{"call": 39912, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCC[C@H]3O)CC2)cc1", "score": -1.1373754739761353, "best_so_far": 0.09763296693563461}
+{"call": 39913, "smiles": "COc1ccc(CNC(=O)[C@@H]2CCC[NH+]2C)cc1", "score": -1.5965003967285156, "best_so_far": 0.09763296693563461}
+{"call": 39914, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.375605583190918, "best_so_far": 0.09763296693563461}
+{"call": 39915, "smiles": "O=C(Cn1cnc2ccccc21)NCc1ccc(F)cc1", "score": -1.2480592727661133, "best_so_far": 0.09763296693563461}
+{"call": 39916, "smiles": "C[C@@H](CCN1CC[NH+](C)CC1)NC(=O)c1ccc(F)cc1", "score": -1.3121337890625, "best_so_far": 0.09763296693563461}
+{"call": 39917, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.1468067169189453, "best_so_far": 0.09763296693563461}
+{"call": 39918, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.8823707699775696, "best_so_far": 0.09763296693563461}
+{"call": 39919, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0016107559204102, "best_so_far": 0.09763296693563461}
+{"call": 39920, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)[C@@H]1CC12CCCCC2", "score": -1.3179621696472168, "best_so_far": 0.09763296693563461}
+{"call": 39921, "smiles": "Nc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9867655634880066, "best_so_far": 0.09763296693563461}
+{"call": 39922, "smiles": "O=C(c1ccc(O)cc1)N1CCCC[C@H]1Cc1ccccc1F", "score": -1.1684906482696533, "best_so_far": 0.09763296693563461}
+{"call": 39923, "smiles": "CO[C@@H]1CCN(C(=O)C2CCN(c3ccc(F)cc3Cl)CC2)C1", "score": -0.7288427352905273, "best_so_far": 0.09763296693563461}
+{"call": 39924, "smiles": "Cc1cccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)c1", "score": -0.9937941431999207, "best_so_far": 0.09763296693563461}
+{"call": 39925, "smiles": "O=C(O)CNC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.3643747568130493, "best_so_far": 0.09763296693563461}
+{"call": 39926, "smiles": "Nc1cccc(C[NH2+][C@@H]2CCCC[C@@H]2c2ccc(Br)cc2)c1", "score": -1.0287528038024902, "best_so_far": 0.09763296693563461}
+{"call": 39927, "smiles": "O=C(NCc1ccccc1)Nc1ccc(Cl)cc1", "score": -1.6241891384124756, "best_so_far": 0.09763296693563461}
+{"call": 39928, "smiles": "O=C(Nc1cccc(N2CCCCC2)c1)c1ccc(F)cc1Cl", "score": -0.9555919766426086, "best_so_far": 0.09763296693563461}
+{"call": 39929, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9933401942253113, "best_so_far": 0.09763296693563461}
+{"call": 39930, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.1427298784255981, "best_so_far": 0.09763296693563461}
+{"call": 39931, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(C)s2)cn1", "score": -1.0731958150863647, "best_so_far": 0.09763296693563461}
+{"call": 39932, "smiles": "O=C(NC[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(Cl)c(Cl)c1", "score": -0.6890653371810913, "best_so_far": 0.09763296693563461}
+{"call": 39933, "smiles": "O=C([O-])C1CCN(C(=O)[C@@H]2CCN(c3ccccc3)C2)CC1", "score": -1.1824089288711548, "best_so_far": 0.09763296693563461}
+{"call": 39934, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1C(=O)c1ccc(Br)cn1", "score": -0.9166081547737122, "best_so_far": 0.09763296693563461}
+{"call": 39935, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CCC[C@H]1C[NH+]1CCCCC1", "score": -1.0993496179580688, "best_so_far": 0.09763296693563461}
+{"call": 39936, "smiles": "CC(=O)N1CCN(C(=O)[C@@H]2CC[C@@H](c3ccccc3)C2)CC1", "score": -1.1649998426437378, "best_so_far": 0.09763296693563461}
+{"call": 39937, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ncccc1O", "score": -0.9646247625350952, "best_so_far": 0.09763296693563461}
+{"call": 39938, "smiles": "O=C(c1ccc(Br)cc1O)N1CCC[C@H](Cc2ccccc2)C1", "score": -1.0235975980758667, "best_so_far": 0.09763296693563461}
+{"call": 39939, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H](c2ccccc2)C1", "score": -0.9789867997169495, "best_so_far": 0.09763296693563461}
+{"call": 39940, "smiles": "O=C([O-])[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "score": -0.9051934480667114, "best_so_far": 0.09763296693563461}
+{"call": 39941, "smiles": "CCCCC(=O)NC1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -1.1696890592575073, "best_so_far": 0.09763296693563461}
+{"call": 39942, "smiles": "O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.8902332186698914, "best_so_far": 0.09763296693563461}
+{"call": 39943, "smiles": "O=C(Nc1ccc(Cl)cc1O)N1CCN(c2ccccc2)CC1", "score": -1.0291509628295898, "best_so_far": 0.09763296693563461}
+{"call": 39944, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(F)c(C)c2)CC1", "score": -1.060089349746704, "best_so_far": 0.09763296693563461}
+{"call": 39945, "smiles": "C[C@@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0896272659301758, "best_so_far": 0.09763296693563461}
+{"call": 39946, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9040361046791077, "best_so_far": 0.09763296693563461}
+{"call": 39947, "smiles": "O=C(Nc1ccc([O-])cc1Cl)N1CCC(c2ccccc2)CC1", "score": -0.9663888812065125, "best_so_far": 0.09763296693563461}
+{"call": 39948, "smiles": "[NH3+][C@H]1CCC[C@@H](NC(=O)c2ccc(CC(F)(F)F)cc2)C1", "score": -1.032138466835022, "best_so_far": 0.09763296693563461}
+{"call": 39949, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@H]([NH+]2CCOCC2)C1", "score": -0.9046352505683899, "best_so_far": 0.09763296693563461}
+{"call": 39950, "smiles": "Cc1ccc(CNC(=O)[C@H]2CC3(CCCCC3)CO2)cn1", "score": -1.5414355993270874, "best_so_far": 0.09763296693563461}
+{"call": 39951, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1340359449386597, "best_so_far": 0.09763296693563461}
+{"call": 39952, "smiles": "Cc1cccnc1NC(=O)N1CCC([NH+]2CCC[C@H](C)C2)CC1", "score": -0.944973886013031, "best_so_far": 0.09763296693563461}
+{"call": 39953, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.473626732826233, "best_so_far": 0.09763296693563461}
+{"call": 39954, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)on1", "score": -1.114784836769104, "best_so_far": 0.09763296693563461}
+{"call": 39955, "smiles": "NC(=O)c1ccc(C(=O)Nc2ccc(Cl)c(F)c2)cn1", "score": -0.8871408104896545, "best_so_far": 0.09763296693563461}
+{"call": 39956, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)on1", "score": -1.15035080909729, "best_so_far": 0.09763296693563461}
+{"call": 39957, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2cccc(Cl)c2)cn1", "score": -1.007420301437378, "best_so_far": 0.09763296693563461}
+{"call": 39958, "smiles": "CC(C)(O)CNC(=O)[C@@H]1CCCN(c2cccc(Cl)c2)C1", "score": -1.2644453048706055, "best_so_far": 0.09763296693563461}
+{"call": 39959, "smiles": "Oc1ccc(CN2CC[NH+](Cc3cccc(Br)c3)CC2)cc1", "score": -1.4506895542144775, "best_so_far": 0.09763296693563461}
+{"call": 39960, "smiles": "O=C(N[C@@H]1CCN(c2cccc(F)c2)C1=O)c1ccccc1", "score": -1.139907717704773, "best_so_far": 0.09763296693563461}
+{"call": 39961, "smiles": "O=C(Nc1c[nH]nc1-c1ccccc1)[C@@H]1CC[NH+]2CCC[C@H]2C1", "score": -0.9850048422813416, "best_so_far": 0.09763296693563461}
+{"call": 39962, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1cn[nH]c1-c1ccccc1", "score": -1.0881577730178833, "best_so_far": 0.09763296693563461}
+{"call": 39963, "smiles": "O=C(NCCCc1ccc(Cl)cc1Cl)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.7049560546875, "best_so_far": 0.09763296693563461}
+{"call": 39964, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8371984958648682, "best_so_far": 0.09763296693563461}
+{"call": 39965, "smiles": "C[NH+]1CCC[C@@H](C(=O)NCC(C)(C)c2ccc(Br)cc2)C1", "score": -1.091342568397522, "best_so_far": 0.09763296693563461}
+{"call": 39966, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.9252275228500366, "best_so_far": 0.09763296693563461}
+{"call": 39967, "smiles": "O=C(NC1CC(F)(F)C1)c1ccc(C(F)(F)F)cc1", "score": -1.1431697607040405, "best_so_far": 0.09763296693563461}
+{"call": 39968, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(Br)cc1)CC2", "score": -0.6250929832458496, "best_so_far": 0.09763296693563461}
+{"call": 39969, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cc1", "score": -1.149038553237915, "best_so_far": 0.09763296693563461}
+{"call": 39970, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1543784141540527, "best_so_far": 0.09763296693563461}
+{"call": 39971, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9476045370101929, "best_so_far": 0.09763296693563461}
+{"call": 39972, "smiles": "Nc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cc1", "score": -1.0828133821487427, "best_so_far": 0.09763296693563461}
+{"call": 39973, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)no1", "score": -0.9832759499549866, "best_so_far": 0.09763296693563461}
+{"call": 39974, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9643427133560181, "best_so_far": 0.09763296693563461}
+{"call": 39975, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.1232532262802124, "best_so_far": 0.09763296693563461}
+{"call": 39976, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8271090984344482, "best_so_far": 0.09763296693563461}
+{"call": 39977, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.9533083438873291, "best_so_far": 0.09763296693563461}
+{"call": 39978, "smiles": "CC(C)[C@H](C)C(=O)N1CCC[C@H](NC(=O)C2CCCCC2)C1", "score": -1.0225589275360107, "best_so_far": 0.09763296693563461}
+{"call": 39979, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CCC[C@H]([NH+]2CCOCC2)C1", "score": -0.9031801223754883, "best_so_far": 0.09763296693563461}
+{"call": 39980, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCOCC3)C2)c(C)c1", "score": -1.1453993320465088, "best_so_far": 0.09763296693563461}
+{"call": 39981, "smiles": "NC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "score": -0.8521916270256042, "best_so_far": 0.09763296693563461}
+{"call": 39982, "smiles": "CC(C)[C@H]1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1", "score": -1.2139294147491455, "best_so_far": 0.09763296693563461}
+{"call": 39983, "smiles": "O=C([O-])[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1", "score": -1.3429358005523682, "best_so_far": 0.09763296693563461}
+{"call": 39984, "smiles": "O=C([O-])[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "score": -0.9161779880523682, "best_so_far": 0.09763296693563461}
+{"call": 39985, "smiles": "Cc1nocc1C(=O)N1CC[NH+](Cc2ccc(O)cc2)C[C@H]1C", "score": -0.9578900337219238, "best_so_far": 0.09763296693563461}
+{"call": 39986, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)C[C@H]2C)nn1", "score": -1.0783652067184448, "best_so_far": 0.09763296693563461}
+{"call": 39987, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1C(=O)c1ccc(N)nc1", "score": -1.0591002702713013, "best_so_far": 0.09763296693563461}
+{"call": 39988, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)C[C@H]2C)cn1", "score": -1.098583459854126, "best_so_far": 0.09763296693563461}
+{"call": 39989, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9281070232391357, "best_so_far": 0.09763296693563461}
+{"call": 39990, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.1031960248947144, "best_so_far": 0.09763296693563461}
+{"call": 39991, "smiles": "[NH3+][C@@H]1CCCCC[C@H]1C(=O)N[C@H]1CCO[C@H]1c1ccc(F)cc1", "score": -1.058280348777771, "best_so_far": 0.09763296693563461}
+{"call": 39992, "smiles": "C[C@H]1CCCCCN1C(=O)N[C@@H]1CCC[C@H]1c1ccc(Cl)cc1", "score": -0.8880555033683777, "best_so_far": 0.09763296693563461}
+{"call": 39993, "smiles": "O=C(NCc1ccc(I)cc1)N1CCOC2(CCCC2)C1", "score": -1.4276713132858276, "best_so_far": 0.09763296693563461}
+{"call": 39994, "smiles": "Cc1ccc(CNC(=O)N2CCc3nn(C)cc3C2)cc1", "score": -1.0266897678375244, "best_so_far": 0.09763296693563461}
+{"call": 39995, "smiles": "Cc1nc2c([nH]1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -0.8968955874443054, "best_so_far": 0.09763296693563461}
+{"call": 39996, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(Br)cc1)CC2", "score": -0.6364524364471436, "best_so_far": 0.09763296693563461}
+{"call": 39997, "smiles": "O=C(NCCCCc1ccc(Br)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -1.1153250932693481, "best_so_far": 0.09763296693563461}
+{"call": 39998, "smiles": "O=C(NCCCc1ccc(F)cc1F)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8647788763046265, "best_so_far": 0.09763296693563461}
+{"call": 39999, "smiles": "Cc1ccc(CCCCNC(=O)N2CC[NH+]3CCC[C@@H]3C2)cc1", "score": -1.3159548044204712, "best_so_far": 0.09763296693563461}
+{"call": 40000, "smiles": "Cc1ccc(CCCCNC(=O)N2CC[NH+]3CCC[C@@H]3C2)cc1", "score": -1.3090299367904663, "best_so_far": 0.09763296693563461}
+{"call": 40001, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0292328596115112, "best_so_far": 0.09763296693563461}
+{"call": 40002, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617099165916443, "best_so_far": 0.09763296693563461}
+{"call": 40003, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.125441551208496, "best_so_far": 0.09763296693563461}
+{"call": 40004, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617012739181519, "best_so_far": 0.09763296693563461}
+{"call": 40005, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8323209285736084, "best_so_far": 0.09763296693563461}
+{"call": 40006, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8369829058647156, "best_so_far": 0.09763296693563461}
+{"call": 40007, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8017757534980774, "best_so_far": 0.09763296693563461}
+{"call": 40008, "smiles": "O=C(NCc1ccc(Br)cc1F)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7813966870307922, "best_so_far": 0.09763296693563461}
+{"call": 40009, "smiles": "CC(C)[C@H]1CCCN(C(=O)c2ccc(-c3ccncc3)cc2)C1", "score": -1.0167044401168823, "best_so_far": 0.09763296693563461}
+{"call": 40010, "smiles": "CC(C)[C@H]1CCCN(C(=O)c2ccc(N3CC[NH2+]CC3)cc2)C1", "score": -1.0038533210754395, "best_so_far": 0.09763296693563461}
+{"call": 40011, "smiles": "CC[C@H]1CCCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)C1", "score": -1.0605852603912354, "best_so_far": 0.09763296693563461}
+{"call": 40012, "smiles": "C[NH+]1CCN(c2ccc(C(=O)N3CCC[C@H](C[NH3+])C3)cc2)CC1", "score": -1.0458866357803345, "best_so_far": 0.09763296693563461}
+{"call": 40013, "smiles": "C[C@@H]1CCCCCN1C(=O)N[C@H]1CCC[C@H]1c1ccc(Br)cc1", "score": -0.8332890868186951, "best_so_far": 0.09763296693563461}
+{"call": 40014, "smiles": "Cc1ccc([C@H]2CCC[C@H]2NC(=O)[C@H]2CCC2(C)C)cc1", "score": -1.088018774986267, "best_so_far": 0.09763296693563461}
+{"call": 40015, "smiles": "C[C@H]1CCCCCN1C(=O)N[C@H]1CCC[C@H]1c1ccc(Br)cc1", "score": -0.8517701625823975, "best_so_far": 0.09763296693563461}
+{"call": 40016, "smiles": "C[C@@H]1CCCCCN1C(=O)N[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1", "score": -0.8717004060745239, "best_so_far": 0.09763296693563461}
+{"call": 40017, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H]([NH+]2CCOCC2)C1", "score": -0.9861165285110474, "best_so_far": 0.09763296693563461}
+{"call": 40018, "smiles": "O=C(Nc1cc(Cl)ccc1O)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -1.043640375137329, "best_so_far": 0.09763296693563461}
+{"call": 40019, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCC[C@H]([NH+]2CCOCC2)C1", "score": -0.8735033273696899, "best_so_far": 0.09763296693563461}
+{"call": 40020, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@H]([NH+]2CCOCC2)C1", "score": -0.9156981706619263, "best_so_far": 0.09763296693563461}
+{"call": 40021, "smiles": "O=C([O-])[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "score": -0.8875803351402283, "best_so_far": 0.09763296693563461}
+{"call": 40022, "smiles": "O=C([O-])[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "score": -0.9045355319976807, "best_so_far": 0.09763296693563461}
+{"call": 40023, "smiles": "O=C([O-])[C@H]1CCCN(C(=O)c2ccc(-c3nc[n-]n3)cc2)C1", "score": -0.9790273904800415, "best_so_far": 0.09763296693563461}
+{"call": 40024, "smiles": "O=C([O-])[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "score": -0.97364741563797, "best_so_far": 0.09763296693563461}
+{"call": 40025, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)C[C@@H]2C)cc1", "score": -1.1457185745239258, "best_so_far": 0.09763296693563461}
+{"call": 40026, "smiles": "CC(C)C(CN1CCOCC1)NC(=O)c1ccc(Br)cc1", "score": -1.25600266456604, "best_so_far": 0.09763296693563461}
+{"call": 40027, "smiles": "O=C(c1ccccc1)N1CCO[C@@]2(CCO[C@H](c3ccc(F)cc3)C2)C1", "score": -1.250563383102417, "best_so_far": 0.09763296693563461}
+{"call": 40028, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2778841257095337, "best_so_far": 0.09763296693563461}
+{"call": 40029, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.5312038660049438, "best_so_far": 0.09763296693563461}
+{"call": 40030, "smiles": "CCCCC(=O)N1CCC[C@@H](C(=O)Nc2ccc(C)cc2)C1", "score": -1.3660012483596802, "best_so_far": 0.09763296693563461}
+{"call": 40031, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3004206418991089, "best_so_far": 0.09763296693563461}
+{"call": 40032, "smiles": "Cc1nonc1-c1ccc(NC(=O)c2ccc(F)cc2F)cc1", "score": -0.719208836555481, "best_so_far": 0.09763296693563461}
+{"call": 40033, "smiles": "O=C(Nc1cccc(N2CCNC2=O)c1)c1ccc(F)cc1", "score": -1.1323812007904053, "best_so_far": 0.09763296693563461}
+{"call": 40034, "smiles": "Cc1ccc(-c2ccc(Cl)cc2)cc1NC(=O)c1ccccc1", "score": -1.0290305614471436, "best_so_far": 0.09763296693563461}
+{"call": 40035, "smiles": "CC(C)(O)C[NH+]1CCC(C)(NC(=O)[C@H]2CCCCO2)CC1", "score": -1.583048939704895, "best_so_far": 0.09763296693563461}
+{"call": 40036, "smiles": "C[C@H]1C[C@H](C)CN(C(=O)C2C[NH+](Cc3ccccc3)C2)C1", "score": -1.3179365396499634, "best_so_far": 0.09763296693563461}
+{"call": 40037, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Br)cc2)no1", "score": -1.2459803819656372, "best_so_far": 0.09763296693563461}
+{"call": 40038, "smiles": "Cc1nnc(N2CC[C@H](NC(=O)Cc3ccccc3)C2)s1", "score": -1.1195911169052124, "best_so_far": 0.09763296693563461}
+{"call": 40039, "smiles": "Oc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "score": -1.3699270486831665, "best_so_far": 0.09763296693563461}
+{"call": 40040, "smiles": "O=C([C@@H]1CCOc2ccccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8145105838775635, "best_so_far": 0.09763296693563461}
+{"call": 40041, "smiles": "Nc1ccc(OC2CC[NH+](Cc3cccc(O)c3)CC2)cc1", "score": -1.4944217205047607, "best_so_far": 0.09763296693563461}
+{"call": 40042, "smiles": "Cc1ccc(N)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1", "score": -1.1094450950622559, "best_so_far": 0.09763296693563461}
+{"call": 40043, "smiles": "CCOc1ccc(NC(=O)c2cc(Br)[nH]n2)cc1", "score": -1.5207690000534058, "best_so_far": 0.09763296693563461}
+{"call": 40044, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.9607160687446594, "best_so_far": 0.09763296693563461}
+{"call": 40045, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.3850460052490234, "best_so_far": 0.09763296693563461}
+{"call": 40046, "smiles": "Clc1nc(Cl)c(Nc2ccc(CN3CCCC3)cc2)nc1Cl", "score": -0.38187849521636963, "best_so_far": 0.09763296693563461}
+{"call": 40047, "smiles": "NCc1ccccc1", "score": -2.069972276687622, "best_so_far": 0.09763296693563461}
+{"call": 40048, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCNCC2)cc1", "score": -1.4973864555358887, "best_so_far": 0.09763296693563461}
+{"call": 40049, "smiles": "Cc1cc(CCC(=O)NCc2ccc(Br)cn2)ccc1Cl", "score": -0.9316487312316895, "best_so_far": 0.09763296693563461}
+{"call": 40050, "smiles": "O=C(CN1CCCC1=O)NC1CCN(c2ccccc2)CC1", "score": -1.4469810724258423, "best_so_far": 0.09763296693563461}
+{"call": 40051, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(F)c1", "score": -1.3787790536880493, "best_so_far": 0.09763296693563461}
+{"call": 40052, "smiles": "COc1cc(Br)ccc1NC(=O)[C@H]1CCS(=O)(=O)C1", "score": -1.3399657011032104, "best_so_far": 0.09763296693563461}
+{"call": 40053, "smiles": "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.545303225517273, "best_so_far": 0.09763296693563461}
+{"call": 40054, "smiles": "Cc1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2C)cc1", "score": -1.152870774269104, "best_so_far": 0.09763296693563461}
+{"call": 40055, "smiles": "c1ccc(-c2noc(C[NH+]3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.4055886268615723, "best_so_far": 0.09763296693563461}
+{"call": 40056, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2cccc(F)c2)n[nH]1", "score": -1.109450340270996, "best_so_far": 0.09763296693563461}
+{"call": 40057, "smiles": "C[C@@H]1C[NH+](C[C@@H]2CCCCO2)CCN1Cc1ccc(Cl)cc1", "score": -1.4144549369812012, "best_so_far": 0.09763296693563461}
+{"call": 40058, "smiles": "Nc1ncccc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.8895692825317383, "best_so_far": 0.09763296693563461}
+{"call": 40059, "smiles": "C[C@@H]1CN(CC2CCCCC2)CC[NH+]1Cc1ccc(Br)cc1", "score": -1.1734060049057007, "best_so_far": 0.09763296693563461}
+{"call": 40060, "smiles": "C[NH+]1CCC[C@@H](C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)C1", "score": -1.238883376121521, "best_so_far": 0.09763296693563461}
+{"call": 40061, "smiles": "Cc1cc(F)c(N)cc1C(=O)NCc1cccc(Br)c1F", "score": -0.4428277313709259, "best_so_far": 0.09763296693563461}
+{"call": 40062, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C)c(I)c1", "score": -0.6474854946136475, "best_so_far": 0.09763296693563461}
+{"call": 40063, "smiles": "Cc1nn(C)cc1C(=O)Nc1ccc(-c2ccccc2)cc1O", "score": -1.0138888359069824, "best_so_far": 0.09763296693563461}
+{"call": 40064, "smiles": "CC1(C)[C@H]([NH3+])C[C@@H]1NC(=O)c1ccc(-n2cccn2)cc1", "score": -1.0871715545654297, "best_so_far": 0.09763296693563461}
+{"call": 40065, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2672512531280518, "best_so_far": 0.09763296693563461}
+{"call": 40066, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5357553958892822, "best_so_far": 0.09763296693563461}
+{"call": 40067, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0716943740844727, "best_so_far": 0.09763296693563461}
+{"call": 40068, "smiles": "O=C(c1ccccn1)N1CCN(CCc2ccc(O)cc2)CC1", "score": -1.3260425329208374, "best_so_far": 0.09763296693563461}
+{"call": 40069, "smiles": "Cc1ccc(OCCCSc2nc3cc(F)ccc3s2)cc1", "score": -0.9772139191627502, "best_so_far": 0.09763296693563461}
+{"call": 40070, "smiles": "CCCOc1ccc(NC(=O)Cc2ccccc2)cc1", "score": -1.6457077264785767, "best_so_far": 0.09763296693563461}
+{"call": 40071, "smiles": "C[C@@H]1CN(C(=O)CCOCc2ccc(Br)cc2)C[C@H](C)O1", "score": -1.4438217878341675, "best_so_far": 0.09763296693563461}
+{"call": 40072, "smiles": "C[NH+]1CCN(CCC(=O)NCc2ccc(Cl)c(Cl)c2)CC1", "score": -1.1004281044006348, "best_so_far": 0.09763296693563461}
+{"call": 40073, "smiles": "O=C(Nc1ccc(Cl)cc1O)C1CCN(c2ccccc2)CC1", "score": -1.1219580173492432, "best_so_far": 0.09763296693563461}
+{"call": 40074, "smiles": "C[NH+]1CCCC[C@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0720081329345703, "best_so_far": 0.09763296693563461}
+{"call": 40075, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.026762843132019, "best_so_far": 0.09763296693563461}
+{"call": 40076, "smiles": "O=C(NCc1ccc(Cl)cn1)N1CCCC2(CCCC2)C1", "score": -1.226548194885254, "best_so_far": 0.09763296693563461}
+{"call": 40077, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@H]1c1ccccc1)c1ccc(F)cc1O", "score": -1.0083669424057007, "best_so_far": 0.09763296693563461}
+{"call": 40078, "smiles": "C[C@H]1CN(C(=O)N[C@H]2CCC[C@@H](c3ccccc3)C2)CCCO1", "score": -1.3968451023101807, "best_so_far": 0.09763296693563461}
+{"call": 40079, "smiles": "CC(C)(C)[C@@H](NC(=O)c1ccc(N)nc1)c1ccccc1", "score": -1.1813138723373413, "best_so_far": 0.09763296693563461}
+{"call": 40080, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1238728761672974, "best_so_far": 0.09763296693563461}
+{"call": 40081, "smiles": "O=C(c1cccc(Cl)c1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.963599443435669, "best_so_far": 0.09763296693563461}
+{"call": 40082, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2386457920074463, "best_so_far": 0.09763296693563461}
+{"call": 40083, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.1413688659667969, "best_so_far": 0.09763296693563461}
+{"call": 40084, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCOC[C@@H]1c1ccccc1", "score": -1.1461479663848877, "best_so_far": 0.09763296693563461}
+{"call": 40085, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)no1", "score": -1.0555319786071777, "best_so_far": 0.09763296693563461}
+{"call": 40086, "smiles": "O=C(Nc1ccc(Br)cc1)C(=O)Nc1cccc(Br)c1", "score": -1.2180769443511963, "best_so_far": 0.09763296693563461}
+{"call": 40087, "smiles": "Oc1cccc(-c2ccc(CNc3ccc(Cl)cc3)cc2)c1", "score": -1.2631268501281738, "best_so_far": 0.09763296693563461}
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+{"call": 40191, "smiles": "CCCOc1ccc(NC(=O)[C@H]2CCCC[NH+]2C)cc1", "score": -1.5594416856765747, "best_so_far": 0.09763296693563461}
+{"call": 40192, "smiles": "Nc1ccccc1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1", "score": -1.1025537252426147, "best_so_far": 0.09763296693563461}
+{"call": 40193, "smiles": "Cc1ncccc1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9927836060523987, "best_so_far": 0.09763296693563461}
+{"call": 40194, "smiles": "CCCCC(=O)N1CC[NH+](C)CC1", "score": -1.811789870262146, "best_so_far": 0.09763296693563461}
+{"call": 40195, "smiles": "Cc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.266121745109558, "best_so_far": 0.09763296693563461}
+{"call": 40196, "smiles": "C[C@H]1CCC[C@H](NC(=O)c2ccc(N3CCCC3=O)cc2)C1", "score": -1.1136952638626099, "best_so_far": 0.09763296693563461}
+{"call": 40197, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCO[C@H]1c1ccc(Cl)cc1", "score": -0.9885664582252502, "best_so_far": 0.09763296693563461}
+{"call": 40198, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975716829299927, "best_so_far": 0.09763296693563461}
+{"call": 40199, "smiles": "N#Cc1ccc(NC(=O)c2ccccc2)cc1", "score": -1.6872478723526, "best_so_far": 0.09763296693563461}
+{"call": 40200, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9948345422744751, "best_so_far": 0.09763296693563461}
+{"call": 40201, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8750430345535278, "best_so_far": 0.09763296693563461}
+{"call": 40202, "smiles": "Cc1nnc(NC(=O)[C@H]2CCN(c3ccc(Br)cc3)C2)s1", "score": -0.7949837446212769, "best_so_far": 0.09763296693563461}
+{"call": 40203, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3F)C2)nc1", "score": -1.0335743427276611, "best_so_far": 0.09763296693563461}
+{"call": 40204, "smiles": "Nc1ccc2sc(C(=O)NCc3ccc(F)cc3)cc2c1", "score": -0.94977205991745, "best_so_far": 0.09763296693563461}
+{"call": 40205, "smiles": "C[NH+]1CCCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1", "score": -1.3364300727844238, "best_so_far": 0.09763296693563461}
+{"call": 40206, "smiles": "O=C(Nc1cc(F)ccc1Cl)c1ccc(-c2ccccc2)cc1", "score": -1.0643160343170166, "best_so_far": 0.09763296693563461}
+{"call": 40207, "smiles": "Cc1ccc(NC(=O)c2ccc(C(=O)O)cc2)cc1C", "score": -1.3693954944610596, "best_so_far": 0.09763296693563461}
+{"call": 40208, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.902854323387146, "best_so_far": 0.09763296693563461}
+{"call": 40209, "smiles": "Cc1ccc(N2CCC(NC(=O)[C@@H]3CCCC[NH+]3C)CC2)cc1", "score": -1.066152572631836, "best_so_far": 0.09763296693563461}
+{"call": 40210, "smiles": "Cc1ccc(N2CCC(C(=O)NC3CCCCC3O)CC2)cc1", "score": -1.2243998050689697, "best_so_far": 0.09763296693563461}
+{"call": 40211, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCC[C@@H](c2ccccc2F)C1", "score": -0.9914277195930481, "best_so_far": 0.09763296693563461}
+{"call": 40212, "smiles": "O=C(N[C@H]1CCCN(C(=O)C2=COCC2)C1)C1CCCC1", "score": -1.4229565858840942, "best_so_far": 0.09763296693563461}
+{"call": 40213, "smiles": "CC(=O)N1CCC(NC(=O)Cc2ccc(F)cc2)CC1", "score": -1.3489359617233276, "best_so_far": 0.09763296693563461}
+{"call": 40214, "smiles": "Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(F)cc2)cc1", "score": -1.535988450050354, "best_so_far": 0.09763296693563461}
+{"call": 40215, "smiles": "O=C(Nc1ncccc1O)c1cccc(-c2ccc(F)cc2)n1", "score": -0.9003638029098511, "best_so_far": 0.09763296693563461}
+{"call": 40216, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2s1", "score": -0.8081424236297607, "best_so_far": 0.09763296693563461}
+{"call": 40217, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(Nc2ccccc2)CC1", "score": -0.9866768717765808, "best_so_far": 0.09763296693563461}
+{"call": 40218, "smiles": "NCC1CCN(C(=O)c2ccc(-c3ccc(F)cc3)nc2)CC1", "score": -0.8820803761482239, "best_so_far": 0.09763296693563461}
+{"call": 40219, "smiles": "O=C(c1ccccc1Cl)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.9257380962371826, "best_so_far": 0.09763296693563461}
+{"call": 40220, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5541399121284485, "best_so_far": 0.09763296693563461}
+{"call": 40221, "smiles": "O=C(NC1CCCCC1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O", "score": -1.0245870351791382, "best_so_far": 0.09763296693563461}
+{"call": 40222, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.1874836683273315, "best_so_far": 0.09763296693563461}
+{"call": 40223, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccc(Br)cc1)c1ccccc1Br", "score": -0.8606849908828735, "best_so_far": 0.09763296693563461}
+{"call": 40224, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.356872320175171, "best_so_far": 0.09763296693563461}
+{"call": 40225, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(F)cc3)[nH]c2c1", "score": -1.1105000972747803, "best_so_far": 0.09763296693563461}
+{"call": 40226, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)cc1", "score": -1.309219479560852, "best_so_far": 0.09763296693563461}
+{"call": 40227, "smiles": "Cc1cc2n(n1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -1.0438251495361328, "best_so_far": 0.09763296693563461}
+{"call": 40228, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9437002539634705, "best_so_far": 0.09763296693563461}
+{"call": 40229, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.5234796404838562, "best_so_far": 0.09763296693563461}
+{"call": 40230, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3ccccc3)C2)cc1", "score": -1.1252110004425049, "best_so_far": 0.09763296693563461}
+{"call": 40231, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8126518130302429, "best_so_far": 0.09763296693563461}
+{"call": 40232, "smiles": "Cc1cc(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.4329071640968323, "best_so_far": 0.09763296693563461}
+{"call": 40233, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(C(=O)C(C)(C)C)CC1", "score": -0.9963852763175964, "best_so_far": 0.09763296693563461}
+{"call": 40234, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7346252202987671, "best_so_far": 0.09763296693563461}
+{"call": 40235, "smiles": "Cc1cc(O)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -1.1052017211914062, "best_so_far": 0.09763296693563461}
+{"call": 40236, "smiles": "CC(C)CC(=O)N1CCC(NC(=O)[C@@H]2CCCC[NH+]2C)CC1", "score": -1.06685471534729, "best_so_far": 0.09763296693563461}
+{"call": 40237, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ccccc2F)CC1", "score": -0.8274646401405334, "best_so_far": 0.09763296693563461}
+{"call": 40238, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -1.0072274208068848, "best_so_far": 0.09763296693563461}
+{"call": 40239, "smiles": "O=C(Nc1ccc(Br)nc1)C1CCN(c2ccccc2Cl)CC1", "score": -0.660192608833313, "best_so_far": 0.09763296693563461}
+{"call": 40240, "smiles": "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ccccc2F)CC1", "score": -0.9100848436355591, "best_so_far": 0.09763296693563461}
+{"call": 40241, "smiles": "O=C1NCCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -0.9583187699317932, "best_so_far": 0.09763296693563461}
+{"call": 40242, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.031434416770935, "best_so_far": 0.09763296693563461}
+{"call": 40243, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9788329601287842, "best_so_far": 0.09763296693563461}
+{"call": 40244, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.112833857536316, "best_so_far": 0.09763296693563461}
+{"call": 40245, "smiles": "Cc1noc(-c2ccc(C(=O)N3CCC(C4CCOCC4)CC3)cc2)n1", "score": -0.8139792680740356, "best_so_far": 0.09763296693563461}
+{"call": 40246, "smiles": "NC(=O)C1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8512561917304993, "best_so_far": 0.09763296693563461}
+{"call": 40247, "smiles": "CC(C)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.1288208961486816, "best_so_far": 0.09763296693563461}
+{"call": 40248, "smiles": "Cc1nc(-c2ccc(C(=O)N3CCC[C@@H](C4CCOCC4)C3)cc2)no1", "score": -0.8304053544998169, "best_so_far": 0.09763296693563461}
+{"call": 40249, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.6892023682594299, "best_so_far": 0.09763296693563461}
+{"call": 40250, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.6248775124549866, "best_so_far": 0.09763296693563461}
+{"call": 40251, "smiles": "Cc1cc(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.43985116481781006, "best_so_far": 0.09763296693563461}
+{"call": 40252, "smiles": "Cc1cc(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.5398632287979126, "best_so_far": 0.09763296693563461}
+{"call": 40253, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.4809432923793793, "best_so_far": 0.09763296693563461}
+{"call": 40254, "smiles": "Cc1cc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)nc2ccccc12", "score": -0.44587478041648865, "best_so_far": 0.09763296693563461}
+{"call": 40255, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.7726774215698242, "best_so_far": 0.09763296693563461}
+{"call": 40256, "smiles": "Cc1ccc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)c2ncccc12", "score": -0.45292943716049194, "best_so_far": 0.09763296693563461}
+{"call": 40257, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.6433509588241577, "best_so_far": 0.09763296693563461}
+{"call": 40258, "smiles": "O=C(c1cccc2ccc(F)cc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5163673162460327, "best_so_far": 0.09763296693563461}
+{"call": 40259, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3772517144680023, "best_so_far": 0.09763296693563461}
+{"call": 40260, "smiles": "Cc1ccc2ccc(C(=O)N3CCC(c4ccc(O)cc4)CC3)cc2c1", "score": -0.7353869676589966, "best_so_far": 0.09763296693563461}
+{"call": 40261, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.02439546585083, "best_so_far": 0.09763296693563461}
+{"call": 40262, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0734176635742188, "best_so_far": 0.09763296693563461}
+{"call": 40263, "smiles": "O=C(Nc1ccccc1O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0037014484405518, "best_so_far": 0.09763296693563461}
+{"call": 40264, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617170095443726, "best_so_far": 0.09763296693563461}
+{"call": 40265, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8828041553497314, "best_so_far": 0.09763296693563461}
+{"call": 40266, "smiles": "Cc1ccc(C)c(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "score": -1.160641074180603, "best_so_far": 0.09763296693563461}
+{"call": 40267, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8348919749259949, "best_so_far": 0.09763296693563461}
+{"call": 40268, "smiles": "Cc1ccc(C)c(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "score": -1.0386755466461182, "best_so_far": 0.09763296693563461}
+{"call": 40269, "smiles": "Cc1ccc2nc(C(=O)N3CCC[C@H](c4ccc(F)cc4)C3)ccc2c1", "score": -0.6139601469039917, "best_so_far": 0.09763296693563461}
+{"call": 40270, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.4413241446018219, "best_so_far": 0.09763296693563461}
+{"call": 40271, "smiles": "Cc1cc(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)nc2ccccc12", "score": -0.4446101486682892, "best_so_far": 0.09763296693563461}
+{"call": 40272, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.44492703676223755, "best_so_far": 0.09763296693563461}
+{"call": 40273, "smiles": "Cc1noc(-c2ccc(C(=O)N3CCC(c4ccccn4)CC3)cc2)n1", "score": -0.727686882019043, "best_so_far": 0.09763296693563461}
+{"call": 40274, "smiles": "Cc1noc(-c2ccc(C(=O)N3CCC[C@@H](C4CCOCC4)C3)cc2)n1", "score": -0.7884759902954102, "best_so_far": 0.09763296693563461}
+{"call": 40275, "smiles": "Cc1noc(-c2ccc(C(=O)N3CCC(c4ccccn4)CC3)cc2)n1", "score": -0.7221288084983826, "best_so_far": 0.09763296693563461}
+{"call": 40276, "smiles": "Cc1noc(-c2ccc(C(=O)N3CCC4(CCC(C)C4)C3)cc2)n1", "score": -0.8930947780609131, "best_so_far": 0.09763296693563461}
+{"call": 40277, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1", "score": -0.9893456697463989, "best_so_far": 0.09763296693563461}
+{"call": 40278, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.996184766292572, "best_so_far": 0.09763296693563461}
+{"call": 40279, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cn1", "score": -0.9870741367340088, "best_so_far": 0.09763296693563461}
+{"call": 40280, "smiles": "Cc1ccc(NC(=O)N2CCO[C@H](c3ccccc3F)C2)cc1", "score": -1.3155626058578491, "best_so_far": 0.09763296693563461}
+{"call": 40281, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8980668187141418, "best_so_far": 0.09763296693563461}
+{"call": 40282, "smiles": "CCn1cc(C(=O)N2CCN(c3cc(F)ccc3F)CC2)cn1", "score": -0.7837449312210083, "best_so_far": 0.09763296693563461}
+{"call": 40283, "smiles": "Cc1ccoc1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1=O", "score": -0.9103399515151978, "best_so_far": 0.09763296693563461}
+{"call": 40284, "smiles": "Cc1ccccc1-c1ccc(C(=O)N[C@H]2CCC[NH+](C)C2)cc1", "score": -1.1189020872116089, "best_so_far": 0.09763296693563461}
+{"call": 40285, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)nn1", "score": -0.8462903499603271, "best_so_far": 0.09763296693563461}
+{"call": 40286, "smiles": "O=C(CCCOc1ccc(F)cc1)Nc1nc2ccccc2s1", "score": -1.1194227933883667, "best_so_far": 0.09763296693563461}
+{"call": 40287, "smiles": "CN(Cc1ccc(C(=O)O)cc1)CC1CCCC1", "score": -1.63974130153656, "best_so_far": 0.09763296693563461}
+{"call": 40288, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1cc(-c2ccccc2)no1", "score": -1.201432228088379, "best_so_far": 0.09763296693563461}
+{"call": 40289, "smiles": "O=C(c1ccc(O)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.211466670036316, "best_so_far": 0.09763296693563461}
+{"call": 40290, "smiles": "Cc1cccc(CNC(=O)N2CCC3(CCOCC3)C2)c1", "score": -1.567261815071106, "best_so_far": 0.09763296693563461}
+{"call": 40291, "smiles": "COc1ccc(C(=O)N2CC[NH+](C3CCOCC3)CC2)cc1F", "score": -1.1790688037872314, "best_so_far": 0.09763296693563461}
+{"call": 40292, "smiles": "O=C(NC1CC(c2cccc(Br)c2)C1)c1cccc(Cl)c1", "score": -1.044977068901062, "best_so_far": 0.09763296693563461}
+{"call": 40293, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9311318397521973, "best_so_far": 0.09763296693563461}
+{"call": 40294, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)CC2C)cc1", "score": -1.4403538703918457, "best_so_far": 0.09763296693563461}
+{"call": 40295, "smiles": "CC(C)(C)c1ccc(C(=O)N2CCC[C@H](S(N)(=O)=O)C2)cc1", "score": -1.1807515621185303, "best_so_far": 0.09763296693563461}
+{"call": 40296, "smiles": "Oc1cccc(CC2(O)CC[NH+](CC3CCOCC3)CC2)c1", "score": -1.564957857131958, "best_so_far": 0.09763296693563461}
+{"call": 40297, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCC2(CCCO2)CC1", "score": -1.460839867591858, "best_so_far": 0.09763296693563461}
+{"call": 40298, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Cl)cc2)CC1", "score": -0.9978817701339722, "best_so_far": 0.09763296693563461}
+{"call": 40299, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2s1", "score": -0.7921186685562134, "best_so_far": 0.09763296693563461}
+{"call": 40300, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1Br", "score": -0.7888704538345337, "best_so_far": 0.09763296693563461}
+{"call": 40301, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.1640478372573853, "best_so_far": 0.09763296693563461}
+{"call": 40302, "smiles": "CC(C)C(=O)N1CCC(NC(=O)c2ccc(Cl)cc2F)CC1", "score": -0.6817845106124878, "best_so_far": 0.09763296693563461}
+{"call": 40303, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.8750122785568237, "best_so_far": 0.09763296693563461}
+{"call": 40304, "smiles": "Fc1ccc(CNc2cc(F)ccc2C2CCCCC2)cc1", "score": -1.05922269821167, "best_so_far": 0.09763296693563461}
+{"call": 40305, "smiles": "Cc1ccc(C[C@H]2C[NH+](Cc3ccc(F)cc3)CCO2)cc1", "score": -1.4568558931350708, "best_so_far": 0.09763296693563461}
+{"call": 40306, "smiles": "Cc1ccc(CC(=O)NCCN2C[C@H](C)CC2=O)cc1", "score": -1.5305944681167603, "best_so_far": 0.09763296693563461}
+{"call": 40307, "smiles": "Cn1nc2ccccc2c1C(=O)NCc1ccc(Cl)cc1", "score": -0.89240562915802, "best_so_far": 0.09763296693563461}
+{"call": 40308, "smiles": "NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1", "score": -1.4264380931854248, "best_so_far": 0.09763296693563461}
+{"call": 40309, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.2072612047195435, "best_so_far": 0.09763296693563461}
+{"call": 40310, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2100577354431152, "best_so_far": 0.09763296693563461}
+{"call": 40311, "smiles": "Cc1ccc(CNC2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.293286681175232, "best_so_far": 0.09763296693563461}
+{"call": 40312, "smiles": "c1ccc(Cc2nc(-c3cccc(N4CCSCC4)c3)no2)cc1", "score": -1.0836975574493408, "best_so_far": 0.09763296693563461}
+{"call": 40313, "smiles": "[NH3+]C1CCC(NC(=O)c2ccccc2N2CCCC2=O)CC1", "score": -1.085219383239746, "best_so_far": 0.09763296693563461}
+{"call": 40314, "smiles": "C[NH+]1CCC[C@@H](NC(=O)N2CCC[C@H](c3ccccc3Cl)C2)C1", "score": -0.8940147161483765, "best_so_far": 0.09763296693563461}
+{"call": 40315, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCO[C@@H]1c1ccc(F)cc1", "score": -1.214539647102356, "best_so_far": 0.09763296693563461}
+{"call": 40316, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC([NH+]2CCCCC2)CC1", "score": -0.6748518347740173, "best_so_far": 0.09763296693563461}
+{"call": 40317, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9234610795974731, "best_so_far": 0.09763296693563461}
+{"call": 40318, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.0930479764938354, "best_so_far": 0.09763296693563461}
+{"call": 40319, "smiles": "O=C(c1cc(F)ccc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.1357316970825195, "best_so_far": 0.09763296693563461}
+{"call": 40320, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846689939498901, "best_so_far": 0.09763296693563461}
+{"call": 40321, "smiles": "O=C(N[C@@H]1CCCC2(CCC2)C1)c1cc(-c2ccccc2)on1", "score": -1.3498557806015015, "best_so_far": 0.09763296693563461}
+{"call": 40322, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.9843536019325256, "best_so_far": 0.09763296693563461}
+{"call": 40323, "smiles": "Cc1noc([C@H]2CCC[C@H](NC(=O)c3ccc(C)s3)C2)n1", "score": -0.9317786693572998, "best_so_far": 0.09763296693563461}
+{"call": 40324, "smiles": "Cc1ccc([C@H]2CCC[C@H](C(=O)Nc3ccn(C)n3)C2)s1", "score": -0.9754025936126709, "best_so_far": 0.09763296693563461}
+{"call": 40325, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -1.025736927986145, "best_so_far": 0.09763296693563461}
+{"call": 40326, "smiles": "C[NH+](C)C1CCN(C(=O)c2cncc(-c3ccccc3)c2)CC1", "score": -1.1138973236083984, "best_so_far": 0.09763296693563461}
+{"call": 40327, "smiles": "C[C@H]1CN(C(=O)c2ccc(-c3ccc(C#N)cc3)cc2)CC[S+]1[O-]", "score": -0.8485561013221741, "best_so_far": 0.09763296693563461}
+{"call": 40328, "smiles": "O=C(Nc1ccc2n[nH]nc2c1)N1CC[C@H](c2ccccc2)C1", "score": -0.9265502691268921, "best_so_far": 0.09763296693563461}
+{"call": 40329, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ccccc2F)CC1", "score": -0.8274663686752319, "best_so_far": 0.09763296693563461}
+{"call": 40330, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.0270822048187256, "best_so_far": 0.09763296693563461}
+{"call": 40331, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)[C@@H]2CC23CCCC3)C1", "score": -1.3625808954238892, "best_so_far": 0.09763296693563461}
+{"call": 40332, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.092752456665039, "best_so_far": 0.09763296693563461}
+{"call": 40333, "smiles": "O=C(c1ccccc1O)N1CCC[C@@H](Oc2ccc(Cl)cc2)C1", "score": -1.2413305044174194, "best_so_far": 0.09763296693563461}
+{"call": 40334, "smiles": "COC1CC[NH+](C2CCN(C(=O)c3ccc(Cl)nc3)CC2)CC1", "score": -0.8888217806816101, "best_so_far": 0.09763296693563461}
+{"call": 40335, "smiles": "O=C(c1cc(F)ccc1F)N1CCC[C@@H](Oc2ccccc2)C1", "score": -1.0889265537261963, "best_so_far": 0.09763296693563461}
+{"call": 40336, "smiles": "[NH3+]c1ccc(C(=O)N2CCC(Cc3ccccc3O)CC2)cc1", "score": -1.3048161268234253, "best_so_far": 0.09763296693563461}
+{"call": 40337, "smiles": "Nc1cccc(CNC(=O)c2cc3ccc(F)cc3s2)c1", "score": -0.9490193128585815, "best_so_far": 0.09763296693563461}
+{"call": 40338, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354573965072632, "best_so_far": 0.09763296693563461}
+{"call": 40339, "smiles": "Cc1ccc(CNC(=O)[C@@H]2CC[C@@]3(CCCOC3)C2)cc1", "score": -1.5572969913482666, "best_so_far": 0.09763296693563461}
+{"call": 40340, "smiles": "CC(C)Cc1ccc(C(=O)N[C@H]2CCC3(CCC3)C2)cc1", "score": -1.4710705280303955, "best_so_far": 0.09763296693563461}
+{"call": 40341, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)cc1O", "score": -1.2191241979599, "best_so_far": 0.09763296693563461}
+{"call": 40342, "smiles": "CC(C)(C)C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.207283854484558, "best_so_far": 0.09763296693563461}
+{"call": 40343, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1", "score": -1.0263001918792725, "best_so_far": 0.09763296693563461}
+{"call": 40344, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@H](c2cccc(F)c2)C1", "score": -1.1357859373092651, "best_so_far": 0.09763296693563461}
+{"call": 40345, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8225268125534058, "best_so_far": 0.09763296693563461}
+{"call": 40346, "smiles": "O=C(Nc1ccc([O-])cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9482291340827942, "best_so_far": 0.09763296693563461}
+{"call": 40347, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9671915173530579, "best_so_far": 0.09763296693563461}
+{"call": 40348, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1cc(F)ccc1F", "score": -0.9638026356697083, "best_so_far": 0.09763296693563461}
+{"call": 40349, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2O)CC1", "score": -1.0170265436172485, "best_so_far": 0.09763296693563461}
+{"call": 40350, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCO[C@H](c2ccccc2F)C1", "score": -1.0253316164016724, "best_so_far": 0.09763296693563461}
+{"call": 40351, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3Cl)C2)cn1", "score": -0.9645213484764099, "best_so_far": 0.09763296693563461}
+{"call": 40352, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1cccc(F)c1", "score": -1.0722668170928955, "best_so_far": 0.09763296693563461}
+{"call": 40353, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3CC[C@@H]4CCCC[C@H]43)nc2)CC[S+]1[O-]", "score": -0.46069544553756714, "best_so_far": 0.09763296693563461}
+{"call": 40354, "smiles": "C[C@H]1CN(C(=O)c2ccc(Cl)cc2)CCC1=O", "score": -1.2009884119033813, "best_so_far": 0.09763296693563461}
+{"call": 40355, "smiles": "Cc1ccc(C(=O)N2CCC(=O)[C@@H](C)C2)cc1", "score": -1.5291433334350586, "best_so_far": 0.09763296693563461}
+{"call": 40356, "smiles": "CC1(C)CN(C(=O)c2ccc(N3CCCCC3=O)c(F)c2)CCCO1", "score": -0.8864611387252808, "best_so_far": 0.09763296693563461}
+{"call": 40357, "smiles": "O=C(c1ccc(Cl)cc1O)N1CCC(OC2CCCCC2)CC1", "score": -1.133026123046875, "best_so_far": 0.09763296693563461}
+{"call": 40358, "smiles": "O=C(c1cn[nH]c1-c1cccs1)N1CCC([NH+]2CCCC2)CC1", "score": -0.9355000257492065, "best_so_far": 0.09763296693563461}
+{"call": 40359, "smiles": "CN(C)c1ccc(C(=O)N2CCC([NH+]3CCCCC3)CC2)cc1", "score": -1.0413578748703003, "best_so_far": 0.09763296693563461}
+{"call": 40360, "smiles": "CC(C)c1ccccc1C(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -1.0767912864685059, "best_so_far": 0.09763296693563461}
+{"call": 40361, "smiles": "Cc1ccccc1N1CCC(NC(=O)[C@H]2CCC[NH+](C)C2)CC1", "score": -1.1719470024108887, "best_so_far": 0.09763296693563461}
+{"call": 40362, "smiles": "C[NH+]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "score": -0.9191407561302185, "best_so_far": 0.09763296693563461}
+{"call": 40363, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCC(c3ccccc3F)CC2)C1", "score": -0.9796500205993652, "best_so_far": 0.09763296693563461}
+{"call": 40364, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)C1", "score": -0.9827601909637451, "best_so_far": 0.09763296693563461}
+{"call": 40365, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6126995086669922, "best_so_far": 0.09763296693563461}
+{"call": 40366, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(C)cc4c3)CC2)cc1", "score": -0.6243186593055725, "best_so_far": 0.09763296693563461}
+{"call": 40367, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0948281288146973, "best_so_far": 0.09763296693563461}
+{"call": 40368, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.011071801185608, "best_so_far": 0.09763296693563461}
+{"call": 40369, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)C1CCN(c2ccccc2)C1", "score": -1.1101653575897217, "best_so_far": 0.09763296693563461}
+{"call": 40370, "smiles": "O=C(Nc1ccc2occc2c1)N1CCC[C@H](n2cccn2)C1", "score": -1.1191651821136475, "best_so_far": 0.09763296693563461}
+{"call": 40371, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2cc[nH]c2c1", "score": -1.1472567319869995, "best_so_far": 0.09763296693563461}
+{"call": 40372, "smiles": "O=C(Nc1ccc2occc2c1)N1CCC[C@H](n2cccn2)C1", "score": -1.1210739612579346, "best_so_far": 0.09763296693563461}
+{"call": 40373, "smiles": "Cc1nc([C@@H]2CCC[C@H](NC(=O)c3ccc(C)s3)C2)no1", "score": -1.0372750759124756, "best_so_far": 0.09763296693563461}
+{"call": 40374, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H](c3csc(C)n3)C2)no1", "score": -0.9073253870010376, "best_so_far": 0.09763296693563461}
+{"call": 40375, "smiles": "Cc1nc(C(=O)N[C@@H]2CCCN(c3cnn(C)c3)C2)cs1", "score": -0.8447322249412537, "best_so_far": 0.09763296693563461}
+{"call": 40376, "smiles": "Cc1ccc([C@H]2CCCN2C(=O)Nc2cnn(C)c2)cc1", "score": -1.162056565284729, "best_so_far": 0.09763296693563461}
+{"call": 40377, "smiles": "C[C@H]1CN(C(=O)c2ccc(N3CC[C@H]4CCCC[C@@H]43)cc2)CC[S+]1[O-]", "score": -0.5669191479682922, "best_so_far": 0.09763296693563461}
+{"call": 40378, "smiles": "C[C@H]1CN(C(=O)c2ccc(N3CC[C@H]4CCCC[C@@H]43)cc2)CC[S+]1[O-]", "score": -0.5843020081520081, "best_so_far": 0.09763296693563461}
+{"call": 40379, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3CC[NH+]4CCC[C@@H]4C3)cc2)CC[S+]1[O-]", "score": -0.6354040503501892, "best_so_far": 0.09763296693563461}
+{"call": 40380, "smiles": "CC1CN(C(=O)c2ccc(N3CCC4CCCCC43)nc2)CC[S+]1[O-]", "score": -0.4784850776195526, "best_so_far": 0.09763296693563461}
+{"call": 40381, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5304555892944336, "best_so_far": 0.09763296693563461}
+{"call": 40382, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5925204157829285, "best_so_far": 0.09763296693563461}
+{"call": 40383, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8919340968132019, "best_so_far": 0.09763296693563461}
+{"call": 40384, "smiles": "O=C(c1ccc2ncc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4852793216705322, "best_so_far": 0.09763296693563461}
+{"call": 40385, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4086066782474518, "best_so_far": 0.09763296693563461}
+{"call": 40386, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.611122727394104, "best_so_far": 0.09763296693563461}
+{"call": 40387, "smiles": "O=C(c1ccc(F)c2ncccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3952893912792206, "best_so_far": 0.09763296693563461}
+{"call": 40388, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4c3)CC2)cc1", "score": -0.645963728427887, "best_so_far": 0.09763296693563461}
+{"call": 40389, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.879855751991272, "best_so_far": 0.09763296693563461}
+{"call": 40390, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9705564975738525, "best_so_far": 0.09763296693563461}
+{"call": 40391, "smiles": "O=C(Nc1cc(F)ccc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8134263157844543, "best_so_far": 0.09763296693563461}
+{"call": 40392, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.8954198956489563, "best_so_far": 0.09763296693563461}
+{"call": 40393, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3cnn(C)c3)C2)s1", "score": -1.0854772329330444, "best_so_far": 0.09763296693563461}
+{"call": 40394, "smiles": "Cc1ccc(C(=O)NC2CCCN(c3cnn(C)c3)C2)o1", "score": -1.1922459602355957, "best_so_far": 0.09763296693563461}
+{"call": 40395, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3cnn(C)c3)C2)o1", "score": -1.1891287565231323, "best_so_far": 0.09763296693563461}
+{"call": 40396, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3cnn(C)c3)C2)s1", "score": -0.9913215637207031, "best_so_far": 0.09763296693563461}
+{"call": 40397, "smiles": "CC1(C)CN(C(=O)c2ccc(N3CCCCC3=O)c(Cl)c2)CCCO1", "score": -0.7802951335906982, "best_so_far": 0.09763296693563461}
+{"call": 40398, "smiles": "Cc1cc(C(=O)N2CCCOC(C)(C)C2)ccc1N1CCCCC1=O", "score": -0.950064480304718, "best_so_far": 0.09763296693563461}
+{"call": 40399, "smiles": "CC1(C)CN(C(=O)c2ccc(N3CCCCC3=O)c(Cl)c2)CCCO1", "score": -0.7971490621566772, "best_so_far": 0.09763296693563461}
+{"call": 40400, "smiles": "Cc1cc(C(=O)N2CCCOC(C)(C)C2)ccc1N1CCCCC1=O", "score": -0.9489059448242188, "best_so_far": 0.09763296693563461}
+{"call": 40401, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H](c3csc(C)n3)C2)no1", "score": -0.9153648614883423, "best_so_far": 0.09763296693563461}
+{"call": 40402, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H](c3ccc(C)s3)C2)n[nH]1", "score": -0.9275938868522644, "best_so_far": 0.09763296693563461}
+{"call": 40403, "smiles": "Cc1cc([C@H]2CCC[C@H](NC(=O)c3ccc(C)s3)C2)no1", "score": -1.0421576499938965, "best_so_far": 0.09763296693563461}
+{"call": 40404, "smiles": "Cc1cc(NC(=O)N2CCC[C@@H](c3csc(C)n3)C2)no1", "score": -0.9346992373466492, "best_so_far": 0.09763296693563461}
+{"call": 40405, "smiles": "O=C(N[C@H]1CCC[C@@H](O)C1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9836232662200928, "best_so_far": 0.09763296693563461}
+{"call": 40406, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3F)CC2)C1", "score": -0.9370343685150146, "best_so_far": 0.09763296693563461}
+{"call": 40407, "smiles": "C[NH+]1CCC[C@@H](NC(=O)N2CCC(c3ccccc3Br)CC2)C1", "score": -0.8861690759658813, "best_so_far": 0.09763296693563461}
+{"call": 40408, "smiles": "Cc1ccccc1N1CCN(C(=O)N[C@H]2CCC[C@H](C)C2)CC1", "score": -1.0248137712478638, "best_so_far": 0.09763296693563461}
+{"call": 40409, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2s1", "score": -1.1122349500656128, "best_so_far": 0.09763296693563461}
+{"call": 40410, "smiles": "c1ccc(-c2nc(CNCC3CCOC3)cs2)cc1", "score": -1.6013972759246826, "best_so_far": 0.09763296693563461}
+{"call": 40411, "smiles": "Cc1ccccc1C(=O)N1CCC(C[NH+]2CCC(C)CC2)CC1", "score": -1.2021236419677734, "best_so_far": 0.09763296693563461}
+{"call": 40412, "smiles": "c1ccc(-c2nnc(C[NH+]3CCN(c4ccccc4)CC3)o2)cc1", "score": -1.2779871225357056, "best_so_far": 0.09763296693563461}
+{"call": 40413, "smiles": "CC(C)(CNC(=O)c1ccc2ccccc2n1)c1ccccc1", "score": -1.0755563974380493, "best_so_far": 0.09763296693563461}
+{"call": 40414, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3I)cc2)CC1", "score": -0.9598484039306641, "best_so_far": 0.09763296693563461}
+{"call": 40415, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.3039358854293823, "best_so_far": 0.09763296693563461}
+{"call": 40416, "smiles": "O=CN[C@@H]1CC[NH+](C2CCOCC2)C1", "score": -1.8495551347732544, "best_so_far": 0.09763296693563461}
+{"call": 40417, "smiles": "C[C@H](CC(=O)NCc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.2000973224639893, "best_so_far": 0.09763296693563461}
+{"call": 40418, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CCc3ccccc3)CC2)cc1", "score": -1.4401711225509644, "best_so_far": 0.09763296693563461}
+{"call": 40419, "smiles": "Cc1cc2ccccc2nc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4731477200984955, "best_so_far": 0.09763296693563461}
+{"call": 40420, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(O)cc3)CC2)CC1", "score": -1.1413477659225464, "best_so_far": 0.09763296693563461}
+{"call": 40421, "smiles": "CC(C)(O)CC(=O)Nc1ccc(Cc2ccccc2)cc1", "score": -1.6003563404083252, "best_so_far": 0.09763296693563461}
+{"call": 40422, "smiles": "Cc1c(F)cccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0344655513763428, "best_so_far": 0.09763296693563461}
+{"call": 40423, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8951118588447571, "best_so_far": 0.09763296693563461}
+{"call": 40424, "smiles": "Cc1cccc(C(=O)NCc2ccc3c(c2)OCCO3)n1", "score": -1.2442010641098022, "best_so_far": 0.09763296693563461}
+{"call": 40425, "smiles": "Oc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1O", "score": -1.3984791040420532, "best_so_far": 0.09763296693563461}
+{"call": 40426, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(C2CCCCC2)cc1", "score": -0.7314504981040955, "best_so_far": 0.09763296693563461}
+{"call": 40427, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.031362533569336, "best_so_far": 0.09763296693563461}
+{"call": 40428, "smiles": "CCC1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.157143473625183, "best_so_far": 0.09763296693563461}
+{"call": 40429, "smiles": "CC1CC(C)CN(C(=O)Nc2cccc(C(=O)O)c2)C1", "score": -1.291250467300415, "best_so_far": 0.09763296693563461}
+{"call": 40430, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0478498935699463, "best_so_far": 0.09763296693563461}
+{"call": 40431, "smiles": "CC(=O)N1CCC[C@@H](NC(=O)c2ccc(F)c(F)c2)C1", "score": -0.9839397668838501, "best_so_far": 0.09763296693563461}
+{"call": 40432, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3084089756011963, "best_so_far": 0.09763296693563461}
+{"call": 40433, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -0.965695321559906, "best_so_far": 0.09763296693563461}
+{"call": 40434, "smiles": "C[C@@H](C(=O)N[C@@H]1CCCN(c2ccccc2)C1)[NH+]1CCCCC1", "score": -1.4767707586288452, "best_so_far": 0.09763296693563461}
+{"call": 40435, "smiles": "C[NH+]1CCC(NC(=O)c2ccc(-c3cccc(F)c3)cc2)CC1", "score": -1.0160804986953735, "best_so_far": 0.09763296693563461}
+{"call": 40436, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.1897809505462646, "best_so_far": 0.09763296693563461}
+{"call": 40437, "smiles": "C[C@H](c1ccccc1)[C@@H]1CCCCN1C(=O)c1ccc(O)cc1", "score": -1.119173288345337, "best_so_far": 0.09763296693563461}
+{"call": 40438, "smiles": "CN(Cc1ccc(O)cc1)C(=O)c1ccc2c(c1)OCO2", "score": -1.313004732131958, "best_so_far": 0.09763296693563461}
+{"call": 40439, "smiles": "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -1.0573019981384277, "best_so_far": 0.09763296693563461}
+{"call": 40440, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9643319249153137, "best_so_far": 0.09763296693563461}
+{"call": 40441, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.7183001041412354, "best_so_far": 0.09763296693563461}
+{"call": 40442, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.177786111831665, "best_so_far": 0.09763296693563461}
+{"call": 40443, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1019731760025024, "best_so_far": 0.09763296693563461}
+{"call": 40444, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc1", "score": -1.0030865669250488, "best_so_far": 0.09763296693563461}
+{"call": 40445, "smiles": "Cn1nc(-c2ccccc2Cl)cc1NC(=O)c1ccc(Cl)nc1", "score": -0.498748779296875, "best_so_far": 0.09763296693563461}
+{"call": 40446, "smiles": "O=C(NC1CCCCCC1)C1CCN(c2ccc(F)cc2)CC1", "score": -1.1687458753585815, "best_so_far": 0.09763296693563461}
+{"call": 40447, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.4913527965545654, "best_so_far": 0.09763296693563461}
+{"call": 40448, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.1865861415863037, "best_so_far": 0.09763296693563461}
+{"call": 40449, "smiles": "CC(C)(O)CNC(=O)N1CCC[C@H](c2ccc(Br)cc2)C1", "score": -1.2593179941177368, "best_so_far": 0.09763296693563461}
+{"call": 40450, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccncc3F)cc2)CC1", "score": -1.0808372497558594, "best_so_far": 0.09763296693563461}
+{"call": 40451, "smiles": "N#Cc1ccc(NC(=O)COc2ccc(Br)cc2)cc1", "score": -1.4824602603912354, "best_so_far": 0.09763296693563461}
+{"call": 40452, "smiles": "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2206265926361084, "best_so_far": 0.09763296693563461}
+{"call": 40453, "smiles": "CN1CCN(c2cccc(NC(=O)c3ccccc3)c2)C1=O", "score": -1.2431644201278687, "best_so_far": 0.09763296693563461}
+{"call": 40454, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.997123122215271, "best_so_far": 0.09763296693563461}
+{"call": 40455, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0307914018630981, "best_so_far": 0.09763296693563461}
+{"call": 40456, "smiles": "Cc1cnccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.073340892791748, "best_so_far": 0.09763296693563461}
+{"call": 40457, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3412367105484009, "best_so_far": 0.09763296693563461}
+{"call": 40458, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1)[C@H]1CC[C@@H](F)C1", "score": -0.9452429413795471, "best_so_far": 0.09763296693563461}
+{"call": 40459, "smiles": "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2[nH]1", "score": -1.0824023485183716, "best_so_far": 0.09763296693563461}
+{"call": 40460, "smiles": "Clc1ccc(CC2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1058710813522339, "best_so_far": 0.09763296693563461}
+{"call": 40461, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874310493469238, "best_so_far": 0.09763296693563461}
+{"call": 40462, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9666427373886108, "best_so_far": 0.09763296693563461}
+{"call": 40463, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Br)c1", "score": -1.0060596466064453, "best_so_far": 0.09763296693563461}
+{"call": 40464, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975638151168823, "best_so_far": 0.09763296693563461}
+{"call": 40465, "smiles": "Cc1ccc(-c2[nH]ncc2C(=O)Nc2cnn(C)c2)cc1", "score": -1.0689643621444702, "best_so_far": 0.09763296693563461}
+{"call": 40466, "smiles": "O=C(Nc1ccc(Cl)cc1Br)N1CCN(c2ccccc2)CC1", "score": -0.8118218183517456, "best_so_far": 0.09763296693563461}
+{"call": 40467, "smiles": "O=C(Nc1cccc(Cl)c1F)c1cccc(N2CCOCC2)c1", "score": -0.9350772500038147, "best_so_far": 0.09763296693563461}
+{"call": 40468, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)n1", "score": -1.026092290878296, "best_so_far": 0.09763296693563461}
+{"call": 40469, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1102981567382812, "best_so_far": 0.09763296693563461}
+{"call": 40470, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(F)c1", "score": -1.1054714918136597, "best_so_far": 0.09763296693563461}
+{"call": 40471, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.46140235662460327, "best_so_far": 0.09763296693563461}
+{"call": 40472, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2)c(C)c1", "score": -1.2049287557601929, "best_so_far": 0.09763296693563461}
+{"call": 40473, "smiles": "Cc1cc(C)c(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.5651746392250061, "best_so_far": 0.09763296693563461}
+{"call": 40474, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2041553258895874, "best_so_far": 0.09763296693563461}
+{"call": 40475, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.46308618783950806, "best_so_far": 0.09763296693563461}
+{"call": 40476, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569748640060425, "best_so_far": 0.09763296693563461}
+{"call": 40477, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -0.9836481809616089, "best_so_far": 0.09763296693563461}
+{"call": 40478, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1", "score": -1.249576210975647, "best_so_far": 0.09763296693563461}
+{"call": 40479, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.105970025062561, "best_so_far": 0.09763296693563461}
+{"call": 40480, "smiles": "Cc1cccnc1NC(=O)c1ccc(N2CCC(O)CC2)cc1", "score": -1.0519722700119019, "best_so_far": 0.09763296693563461}
+{"call": 40481, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4642627537250519, "best_so_far": 0.09763296693563461}
+{"call": 40482, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39406701922416687, "best_so_far": 0.09763296693563461}
+{"call": 40483, "smiles": "Nc1ccc(C2CCN(C(=O)c3cc(F)c(F)cc3F)CC2)cc1", "score": -0.35303017497062683, "best_so_far": 0.09763296693563461}
+{"call": 40484, "smiles": "C[C@@H]1CN(C(=O)c2cc(Cl)ccc2F)CCN1c1ccc(F)cc1", "score": -0.43272078037261963, "best_so_far": 0.09763296693563461}
+{"call": 40485, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCCN(c3ccccc3)C2)cc1", "score": -1.3515064716339111, "best_so_far": 0.09763296693563461}
+{"call": 40486, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)n1", "score": -1.0035511255264282, "best_so_far": 0.09763296693563461}
+{"call": 40487, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Br)cc1F", "score": -0.8690842986106873, "best_so_far": 0.09763296693563461}
+{"call": 40488, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(-c2ccccc2)cc1", "score": -1.0722821950912476, "best_so_far": 0.09763296693563461}
+{"call": 40489, "smiles": "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1ccccc1Cl", "score": -0.7362074851989746, "best_so_far": 0.09763296693563461}
+{"call": 40490, "smiles": "O=C(Nc1ccc(O)cc1O)N1CCN(c2ccccc2)CC1", "score": -1.2031075954437256, "best_so_far": 0.09763296693563461}
+{"call": 40491, "smiles": "O=C(Nc1ccc(I)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.8708401322364807, "best_so_far": 0.09763296693563461}
+{"call": 40492, "smiles": "O=C(Nc1ccc(O)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -1.1302826404571533, "best_so_far": 0.09763296693563461}
+{"call": 40493, "smiles": "Nc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)c(F)c1", "score": -1.0249769687652588, "best_so_far": 0.09763296693563461}
+{"call": 40494, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1cccc(N2CCOCC2)c1", "score": -1.0399655103683472, "best_so_far": 0.09763296693563461}
+{"call": 40495, "smiles": "Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)c(F)c1", "score": -1.1038846969604492, "best_so_far": 0.09763296693563461}
+{"call": 40496, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2CCOCC2)c1", "score": -0.90193772315979, "best_so_far": 0.09763296693563461}
+{"call": 40497, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)[nH]n3)n2)cc1", "score": -1.0823575258255005, "best_so_far": 0.09763296693563461}
+{"call": 40498, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.1533714532852173, "best_so_far": 0.09763296693563461}
+{"call": 40499, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -1.0000710487365723, "best_so_far": 0.09763296693563461}
+{"call": 40500, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.2247314453125, "best_so_far": 0.09763296693563461}
+{"call": 40501, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H](c2ccccc2)C1", "score": -1.0428268909454346, "best_so_far": 0.09763296693563461}
+{"call": 40502, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3Cl)C2)cc1", "score": -0.9690569639205933, "best_so_far": 0.09763296693563461}
+{"call": 40503, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.0491338968276978, "best_so_far": 0.09763296693563461}
+{"call": 40504, "smiles": "Cc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1266186237335205, "best_so_far": 0.09763296693563461}
+{"call": 40505, "smiles": "O=C(c1cc2ccccc2nc1O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5205996036529541, "best_so_far": 0.09763296693563461}
+{"call": 40506, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(F)c(Cl)cc3F)CC2)cc1", "score": -0.40555670857429504, "best_so_far": 0.09763296693563461}
+{"call": 40507, "smiles": "Cc1cc(F)c(F)cc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4058942198753357, "best_so_far": 0.09763296693563461}
+{"call": 40508, "smiles": "Cc1nc(C)c(C(=O)N2CCC(c3ccc(N)cc3)CC2)c(C)n1", "score": -0.26357802748680115, "best_so_far": 0.09763296693563461}
+{"call": 40509, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39406618475914, "best_so_far": 0.09763296693563461}
+{"call": 40510, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.43417561054229736, "best_so_far": 0.09763296693563461}
+{"call": 40511, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5326583981513977, "best_so_far": 0.09763296693563461}
+{"call": 40512, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.620995044708252, "best_so_far": 0.09763296693563461}
+{"call": 40513, "smiles": "C[C@@H]1CN(C(=O)c2c(F)cccc2F)CC[C@@H]1c1ccc(F)cc1", "score": -0.4529266357421875, "best_so_far": 0.09763296693563461}
+{"call": 40514, "smiles": "C[C@@H]1CN(C(=O)c2c(F)cccc2F)CC[C@H]1c1ccc(F)cc1", "score": -0.45224711298942566, "best_so_far": 0.09763296693563461}
+{"call": 40515, "smiles": "C[C@H]1CN(C(=O)c2c(O)cccc2Cl)CC[C@H]1c1ccc(F)cc1", "score": -0.4966575503349304, "best_so_far": 0.09763296693563461}
+{"call": 40516, "smiles": "Cc1cccc(F)c1C(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](C)C1", "score": -0.5157175660133362, "best_so_far": 0.09763296693563461}
+{"call": 40517, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5422431826591492, "best_so_far": 0.09763296693563461}
+{"call": 40518, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6491139531135559, "best_so_far": 0.09763296693563461}
+{"call": 40519, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3681764602661133, "best_so_far": 0.09763296693563461}
+{"call": 40520, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2688177525997162, "best_so_far": 0.09763296693563461}
+{"call": 40521, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.46140727400779724, "best_so_far": 0.09763296693563461}
+{"call": 40522, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.32510024309158325, "best_so_far": 0.09763296693563461}
+{"call": 40523, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8348240256309509, "best_so_far": 0.09763296693563461}
+{"call": 40524, "smiles": "O=C(c1cc(F)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4124473035335541, "best_so_far": 0.09763296693563461}
+{"call": 40525, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.42919906973838806, "best_so_far": 0.09763296693563461}
+{"call": 40526, "smiles": "O=C(c1cc(F)c(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2837682068347931, "best_so_far": 0.09763296693563461}
+{"call": 40527, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547400116920471, "best_so_far": 0.09763296693563461}
+{"call": 40528, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611185550689697, "best_so_far": 0.09763296693563461}
+{"call": 40529, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.4614039361476898, "best_so_far": 0.09763296693563461}
+{"call": 40530, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34603849053382874, "best_so_far": 0.09763296693563461}
+{"call": 40531, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5271320343017578, "best_so_far": 0.09763296693563461}
+{"call": 40532, "smiles": "Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.4946582019329071, "best_so_far": 0.09763296693563461}
+{"call": 40533, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0855318307876587, "best_so_far": 0.09763296693563461}
+{"call": 40534, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)nc1", "score": -0.9382308721542358, "best_so_far": 0.09763296693563461}
+{"call": 40535, "smiles": "O=C(NC1CCN(c2ccc(F)cn2)CC1)c1ccccc1F", "score": -0.8756266832351685, "best_so_far": 0.09763296693563461}
+{"call": 40536, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2F)CC1", "score": -0.9523845314979553, "best_so_far": 0.09763296693563461}
+{"call": 40537, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1F", "score": -1.340941071510315, "best_so_far": 0.09763296693563461}
+{"call": 40538, "smiles": "c1ccc(CN2CCN(c3nnc(-c4ccccc4)o3)CC2)cc1", "score": -1.2480833530426025, "best_so_far": 0.09763296693563461}
+{"call": 40539, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9726184010505676, "best_so_far": 0.09763296693563461}
+{"call": 40540, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1376184225082397, "best_so_far": 0.09763296693563461}
+{"call": 40541, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(O)cc1", "score": -1.4298063516616821, "best_so_far": 0.09763296693563461}
+{"call": 40542, "smiles": "O=C(N[C@H]1CC12CCOCC2)[C@H]1CCCN(c2ccccc2)C1", "score": -1.4099189043045044, "best_so_far": 0.09763296693563461}
+{"call": 40543, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1CC12CCC2", "score": -1.4850804805755615, "best_so_far": 0.09763296693563461}
+{"call": 40544, "smiles": "Fc1cccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)c1", "score": -1.1633501052856445, "best_so_far": 0.09763296693563461}
+{"call": 40545, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.1526843309402466, "best_so_far": 0.09763296693563461}
+{"call": 40546, "smiles": "Clc1ccc(C[NH+]2CCC(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1016418933868408, "best_so_far": 0.09763296693563461}
+{"call": 40547, "smiles": "CC1(C)CC(C(=O)N[C@H]2CCOC[C@H]2c2ccccc2)C1", "score": -1.4782061576843262, "best_so_far": 0.09763296693563461}
+{"call": 40548, "smiles": "Cc1cnc(NCc2ccc(Cl)cc2)c(-c2ccccc2)n1", "score": -0.8866246938705444, "best_so_far": 0.09763296693563461}
+{"call": 40549, "smiles": "Cc1ccc(C(=O)N2CCC([C@H](C)[NH+]3CCOCC3)CC2)cc1", "score": -1.1382036209106445, "best_so_far": 0.09763296693563461}
+{"call": 40550, "smiles": "Cc1ccc(CSc2nnc(O)n2-c2ccccc2F)cc1", "score": -0.8625080585479736, "best_so_far": 0.09763296693563461}
+{"call": 40551, "smiles": "O=C(CCCn1cccn1)N[C@H]1CCCN(c2ccccc2)C1", "score": -1.4970539808273315, "best_so_far": 0.09763296693563461}
+{"call": 40552, "smiles": "Fc1ccc(CN2CC[NH+](C[C@H]3CCCCO3)CC2)cc1F", "score": -1.2308158874511719, "best_so_far": 0.09763296693563461}
+{"call": 40553, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8289542198181152, "best_so_far": 0.09763296693563461}
+{"call": 40554, "smiles": "Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1S", "score": -1.3151851892471313, "best_so_far": 0.09763296693563461}
+{"call": 40555, "smiles": "CS(=O)(=O)[C@H]1CCCN(C(=O)COc2cccc(F)c2)CC1", "score": -1.4523130655288696, "best_so_far": 0.09763296693563461}
+{"call": 40556, "smiles": "Cc1ccc2c(c1)CCN(C(=O)NC[C@H]1CCC[NH+]1C)C2", "score": -1.0296441316604614, "best_so_far": 0.09763296693563461}
+{"call": 40557, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2o1", "score": -1.017304539680481, "best_so_far": 0.09763296693563461}
+{"call": 40558, "smiles": "Cc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.104633092880249, "best_so_far": 0.09763296693563461}
+{"call": 40559, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@H]1C", "score": -0.5146493911743164, "best_so_far": 0.09763296693563461}
+{"call": 40560, "smiles": "COc1ccc(CNC(=O)[C@H]2CC23CCC3)cc1", "score": -1.622937798500061, "best_so_far": 0.09763296693563461}
+{"call": 40561, "smiles": "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(O)nc1", "score": -1.3359417915344238, "best_so_far": 0.09763296693563461}
+{"call": 40562, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3Br)no2)cc1", "score": -0.8784977793693542, "best_so_far": 0.09763296693563461}
+{"call": 40563, "smiles": "CC(C)[NH+]1CC[C@@H](NC(=O)CCc2ccccc2)[C@@H](C)C1", "score": -1.3641067743301392, "best_so_far": 0.09763296693563461}
+{"call": 40564, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)o1", "score": -1.267636775970459, "best_so_far": 0.09763296693563461}
+{"call": 40565, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(O)cc2)CC1", "score": -1.0683412551879883, "best_so_far": 0.09763296693563461}
+{"call": 40566, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CC[NH+](C2CCCCC2)[C@@H](C)C1", "score": -0.9145300388336182, "best_so_far": 0.09763296693563461}
+{"call": 40567, "smiles": "CC(C)[C@H](C(=O)Nc1nc2ccc(Cl)cc2s1)c1ccc(F)cc1", "score": -0.3360929787158966, "best_so_far": 0.09763296693563461}
+{"call": 40568, "smiles": "O=C(NC[C@@H](O)Cc1cccc(F)c1)c1ccc(Br)cc1", "score": -1.2753187417984009, "best_so_far": 0.09763296693563461}
+{"call": 40569, "smiles": "CC(C)[C@@H](C(=O)NCC1CC[NH+](C)CC1)c1ccccc1", "score": -1.3809218406677246, "best_so_far": 0.09763296693563461}
+{"call": 40570, "smiles": "CC(C)[C@@H](C(=O)NCc1ccc([NH3+])cc1)[NH+]1CCOCC1", "score": -1.471124291419983, "best_so_far": 0.09763296693563461}
+{"call": 40571, "smiles": "CC(C)[C@@H](C(=O)NCc1ccc(Br)nc1)[NH+]1CCOCC1", "score": -1.0990869998931885, "best_so_far": 0.09763296693563461}
+{"call": 40572, "smiles": "CC(C)[C@H](C(=O)NCc1ccccc1)N1CC[NH+](C)CC1", "score": -1.3674330711364746, "best_so_far": 0.09763296693563461}
+{"call": 40573, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1C", "score": -0.7727612853050232, "best_so_far": 0.09763296693563461}
+{"call": 40574, "smiles": "CCN1CCN(C(=O)C(=O)Nc2ccc3[nH]ccc3c2)CC1", "score": -1.1625522375106812, "best_so_far": 0.09763296693563461}
+{"call": 40575, "smiles": "O=C(c1ncccc1Br)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.7441816329956055, "best_so_far": 0.09763296693563461}
+{"call": 40576, "smiles": "O=C(C(=O)N1CCN(c2ccc(F)cc2Cl)CC1)c1ccc(F)cc1", "score": -0.49221181869506836, "best_so_far": 0.09763296693563461}
+{"call": 40577, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)nc3)cc2s1", "score": -0.8624897599220276, "best_so_far": 0.09763296693563461}
+{"call": 40578, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0501714944839478, "best_so_far": 0.09763296693563461}
+{"call": 40579, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.9780074954032898, "best_so_far": 0.09763296693563461}
+{"call": 40580, "smiles": "Nc1ccc(C(=O)Nc2ccccc2-c2ccccc2)c(Cl)c1", "score": -0.9483594298362732, "best_so_far": 0.09763296693563461}
+{"call": 40581, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0559122562408447, "best_so_far": 0.09763296693563461}
+{"call": 40582, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccccc1F", "score": -1.212449073791504, "best_so_far": 0.09763296693563461}
+{"call": 40583, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0136959552764893, "best_so_far": 0.09763296693563461}
+{"call": 40584, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1409605741500854, "best_so_far": 0.09763296693563461}
+{"call": 40585, "smiles": "Cc1cc(Cl)ccc1OCc1nc(-c2cccc(N)c2)no1", "score": -0.9331991076469421, "best_so_far": 0.09763296693563461}
+{"call": 40586, "smiles": "c1ccc(Cc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1", "score": -1.2512847185134888, "best_so_far": 0.09763296693563461}
+{"call": 40587, "smiles": "c1ccc(Cc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1", "score": -1.2512763738632202, "best_so_far": 0.09763296693563461}
+{"call": 40588, "smiles": "Fc1ccc(-c2noc(COc3ccc(Br)cc3)n2)c(F)c1", "score": -0.8156871199607849, "best_so_far": 0.09763296693563461}
+{"call": 40589, "smiles": "C[C@H]1CN(Cc2ccc(Br)cc2)CC[NH+]1Cc1ccccc1", "score": -1.2603129148483276, "best_so_far": 0.09763296693563461}
+{"call": 40590, "smiles": "Cc1cc(N)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1333935260772705, "best_so_far": 0.09763296693563461}
+{"call": 40591, "smiles": "Nc1cc(-c2ccc(Cl)cc2)nc(SCc2ccccc2)n1", "score": -0.8066698312759399, "best_so_far": 0.09763296693563461}
+{"call": 40592, "smiles": "Fc1ccc(Cc2noc([C@H]3C[C@H]3c3ccccc3)n2)cc1", "score": -1.0644201040267944, "best_so_far": 0.09763296693563461}
+{"call": 40593, "smiles": "C[C@H]1CN(C(=O)C2CCCCC2)CC[NH+]1Cc1ccccc1Br", "score": -0.8667693138122559, "best_so_far": 0.09763296693563461}
+{"call": 40594, "smiles": "O=C(COc1ccc(F)cc1)N1CC[NH+](C2CCCCC2)CC1", "score": -1.1958168745040894, "best_so_far": 0.09763296693563461}
+{"call": 40595, "smiles": "O=C(COc1ccc([O-])cc1)N1CCN(C2CCCCC2)CC1", "score": -1.3727632761001587, "best_so_far": 0.09763296693563461}
+{"call": 40596, "smiles": "O=C(Cc1ccc(F)cc1)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.299180269241333, "best_so_far": 0.09763296693563461}
+{"call": 40597, "smiles": "O=C(Nc1ccc(O)cc1Cl)C1CCC(c2ccccc2)CC1", "score": -1.0857150554656982, "best_so_far": 0.09763296693563461}
+{"call": 40598, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)N1CCC[C@H](c2cccc(F)c2)C1", "score": -0.9680943489074707, "best_so_far": 0.09763296693563461}
+{"call": 40599, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1", "score": -1.0086045265197754, "best_so_far": 0.09763296693563461}
+{"call": 40600, "smiles": "Cc1ccc(C2CCN(C(=O)N[C@H]3CCCC[C@@H]3O)CC2)cc1", "score": -1.109373688697815, "best_so_far": 0.09763296693563461}
+{"call": 40601, "smiles": "Cc1ccc(C(=O)C(=O)N2CCN(c3ccc(Br)cc3F)CC2)cc1", "score": -0.645751953125, "best_so_far": 0.09763296693563461}
+{"call": 40602, "smiles": "CC1CCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3Cl)CC2)CC1", "score": -0.5542765855789185, "best_so_far": 0.09763296693563461}
+{"call": 40603, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3F)CC2)C1", "score": -0.6073278784751892, "best_so_far": 0.09763296693563461}
+{"call": 40604, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H]1C", "score": -0.5937003493309021, "best_so_far": 0.09763296693563461}
+{"call": 40605, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1160695552825928, "best_so_far": 0.09763296693563461}
+{"call": 40606, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.230333924293518, "best_so_far": 0.09763296693563461}
+{"call": 40607, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0092542171478271, "best_so_far": 0.09763296693563461}
+{"call": 40608, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.8869464993476868, "best_so_far": 0.09763296693563461}
+{"call": 40609, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8062558770179749, "best_so_far": 0.09763296693563461}
+{"call": 40610, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6651953458786011, "best_so_far": 0.09763296693563461}
+{"call": 40611, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.5331480503082275, "best_so_far": 0.09763296693563461}
+{"call": 40612, "smiles": "CC(O)=Nc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1", "score": -1.1913368701934814, "best_so_far": 0.09763296693563461}
+{"call": 40613, "smiles": "C[C@H]1CC(=O)N(c2ccccc2)C1", "score": -1.7940640449523926, "best_so_far": 0.09763296693563461}
+{"call": 40614, "smiles": "Clc1ccc(CNc2cc(Cl)ccc2-c2ccccc2)cc1", "score": -1.0324441194534302, "best_so_far": 0.09763296693563461}
+{"call": 40615, "smiles": "Cc1cc(NCc2ccc(F)cc2)nc(-c2ccccc2)n1", "score": -1.0062220096588135, "best_so_far": 0.09763296693563461}
+{"call": 40616, "smiles": "N[C@@H](CCc1ccc(F)cc1)C(=O)NCc1ccccc1", "score": -1.5218802690505981, "best_so_far": 0.09763296693563461}
+{"call": 40617, "smiles": "Cc1ccc(OCc2noc(-c3ccc(F)cc3Br)n2)cc1", "score": -0.8635170459747314, "best_so_far": 0.09763296693563461}
+{"call": 40618, "smiles": "Fc1ccc(-c2nc(COc3ccc(F)cc3Cl)no2)cc1", "score": -0.8328179717063904, "best_so_far": 0.09763296693563461}
+{"call": 40619, "smiles": "Cc1ccc(-c2nc(COc3ccc(F)cc3)no2)c(F)c1", "score": -0.92519611120224, "best_so_far": 0.09763296693563461}
+{"call": 40620, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Br)cc3Cl)no2)cc1", "score": -0.7882119417190552, "best_so_far": 0.09763296693563461}
+{"call": 40621, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(Br)c3)cc2[nH]1", "score": -0.8525035381317139, "best_so_far": 0.09763296693563461}
+{"call": 40622, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2[nH]1", "score": -0.8119518160820007, "best_so_far": 0.09763296693563461}
+{"call": 40623, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "score": -0.8608570098876953, "best_so_far": 0.09763296693563461}
+{"call": 40624, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2[nH]1", "score": -0.949515700340271, "best_so_far": 0.09763296693563461}
+{"call": 40625, "smiles": "Cc1ccncc1C(=O)N1CC[NH+](CC2CCCCC2)[C@@H](C)C1", "score": -0.9581744074821472, "best_so_far": 0.09763296693563461}
+{"call": 40626, "smiles": "C[C@H]1CN(C(=O)c2ccccc2O)CC[NH+]1CC1CCCCC1", "score": -1.0947920083999634, "best_so_far": 0.09763296693563461}
+{"call": 40627, "smiles": "C[C@H]1CN(C(=O)C2CCCCC2)CC[NH+]1Cc1ccccc1F", "score": -0.9577562212944031, "best_so_far": 0.09763296693563461}
+{"call": 40628, "smiles": "C[C@@H]1CN(C(=O)C2CCCCC2)CC[NH+]1Cc1ccccc1O", "score": -1.0869871377944946, "best_so_far": 0.09763296693563461}
+{"call": 40629, "smiles": "c1ccc(-c2noc(-c3ccc(CC4CCOCC4)cc3)n2)cc1", "score": -1.2107149362564087, "best_so_far": 0.09763296693563461}
+{"call": 40630, "smiles": "Fc1cccc(-c2nc(COc3ccc(Cl)cc3)no2)c1F", "score": -0.8014861345291138, "best_so_far": 0.09763296693563461}
+{"call": 40631, "smiles": "Cc1ccc(Cc2nc(C3CC3c3ccccc3)no2)cc1", "score": -1.1228325366973877, "best_so_far": 0.09763296693563461}
+{"call": 40632, "smiles": "c1ccc(Cc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1", "score": -1.2515971660614014, "best_so_far": 0.09763296693563461}
+{"call": 40633, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8606986999511719, "best_so_far": 0.09763296693563461}
+{"call": 40634, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.6006630659103394, "best_so_far": 0.09763296693563461}
+{"call": 40635, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8993868827819824, "best_so_far": 0.09763296693563461}
+{"call": 40636, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352311015129089, "best_so_far": 0.09763296693563461}
+{"call": 40637, "smiles": "Cc1ccc(N2CCN(C(=O)C(=O)N3CCC(C)CC3)CC2)c(C)c1", "score": -0.6765517592430115, "best_so_far": 0.09763296693563461}
+{"call": 40638, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3O)CC2)C1", "score": -0.6823096871376038, "best_so_far": 0.09763296693563461}
+{"call": 40639, "smiles": "CC1CCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3F)CC2)CC1", "score": -0.5457519292831421, "best_so_far": 0.09763296693563461}
+{"call": 40640, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)C(=O)N2CCC(C)CC2)CC1", "score": -0.6140525341033936, "best_so_far": 0.09763296693563461}
+{"call": 40641, "smiles": "C[C@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@H]1C", "score": -0.504823625087738, "best_so_far": 0.09763296693563461}
+{"call": 40642, "smiles": "Cc1ccc(N2CCN(C(=O)C(=O)N3CCC[C@@H](C)[C@@H]3C)CC2)cc1", "score": -0.6549140214920044, "best_so_far": 0.09763296693563461}
+{"call": 40643, "smiles": "C[C@@H]1C[NH+](C)CCN1C(=O)C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6485230922698975, "best_so_far": 0.09763296693563461}
+{"call": 40644, "smiles": "C[C@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H]1C", "score": -0.586225152015686, "best_so_far": 0.09763296693563461}
+{"call": 40645, "smiles": "CC1CCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3Br)CC2)CC1", "score": -0.4471890926361084, "best_so_far": 0.09763296693563461}
+{"call": 40646, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3F)CC2)C1", "score": -0.535188615322113, "best_so_far": 0.09763296693563461}
+{"call": 40647, "smiles": "CC1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3F)CC2)C1", "score": -0.5382285714149475, "best_so_far": 0.09763296693563461}
+{"call": 40648, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3F)CC2)C1", "score": -0.5118480920791626, "best_so_far": 0.09763296693563461}
+{"call": 40649, "smiles": "O=C(C(=O)N1CCN(c2cc(F)ccc2F)CC1)c1ccc(Cl)cc1", "score": -0.49217620491981506, "best_so_far": 0.09763296693563461}
+{"call": 40650, "smiles": "Cc1ccc(C(=O)C(=O)N2CCN(c3ccc(F)cc3C)CC2)cc1", "score": -0.7031353116035461, "best_so_far": 0.09763296693563461}
+{"call": 40651, "smiles": "Cc1ccc(C(=O)C(=O)N2CCN(c3ccc(F)cc3F)CC2)cc1", "score": -0.6102849245071411, "best_so_far": 0.09763296693563461}
+{"call": 40652, "smiles": "Cc1ccc(N2CCN(C(=O)C(=O)c3ccc(F)cc3)CC2)c(C)c1", "score": -0.6838743686676025, "best_so_far": 0.09763296693563461}
+{"call": 40653, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.7122860550880432, "best_so_far": 0.09763296693563461}
+{"call": 40654, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.9029080271720886, "best_so_far": 0.09763296693563461}
+{"call": 40655, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.7907111048698425, "best_so_far": 0.09763296693563461}
+{"call": 40656, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.7584990859031677, "best_so_far": 0.09763296693563461}
+{"call": 40657, "smiles": "Cc1cc(Br)ccc1OCc1nc(-c2ccc(F)cc2)no1", "score": -0.8837158679962158, "best_so_far": 0.09763296693563461}
+{"call": 40658, "smiles": "Cc1ccc(OCc2noc(-c3ccc(F)cc3F)n2)cc1", "score": -0.9576759338378906, "best_so_far": 0.09763296693563461}
+{"call": 40659, "smiles": "Fc1ccc(OCc2nc(-c3ccc(I)cc3F)no2)cc1", "score": -0.7832686901092529, "best_so_far": 0.09763296693563461}
+{"call": 40660, "smiles": "Fc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "score": -0.7770177721977234, "best_so_far": 0.09763296693563461}
+{"call": 40661, "smiles": "Cc1ccc(-c2noc(COc3cccc(Cl)c3Cl)n2)cc1", "score": -0.9029833674430847, "best_so_far": 0.09763296693563461}
+{"call": 40662, "smiles": "Fc1ccc(OCc2noc(-c3cccc(Cl)c3F)n2)cc1", "score": -0.7948933243751526, "best_so_far": 0.09763296693563461}
+{"call": 40663, "smiles": "Cc1ccc(OCc2nc(-c3cccc(Cl)c3F)no2)cc1", "score": -0.8685793876647949, "best_so_far": 0.09763296693563461}
+{"call": 40664, "smiles": "Cc1c(F)cccc1-c1nc(COc2ccc(Cl)cc2)no1", "score": -0.8357214331626892, "best_so_far": 0.09763296693563461}
+{"call": 40665, "smiles": "CN1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "score": -1.271156907081604, "best_so_far": 0.09763296693563461}
+{"call": 40666, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(N)cc2O)cc1", "score": -1.1151583194732666, "best_so_far": 0.09763296693563461}
+{"call": 40667, "smiles": "Cc1cccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)c1", "score": -1.3041436672210693, "best_so_far": 0.09763296693563461}
+{"call": 40668, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(C)n1", "score": -1.0480542182922363, "best_so_far": 0.09763296693563461}
+{"call": 40669, "smiles": "O=C(C[NH+]1CCN(c2ccccc2Br)CC1)Nc1ccccc1", "score": -1.2538931369781494, "best_so_far": 0.09763296693563461}
+{"call": 40670, "smiles": "CC[C@@H]1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CCO1", "score": -1.0192893743515015, "best_so_far": 0.09763296693563461}
+{"call": 40671, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.0686250925064087, "best_so_far": 0.09763296693563461}
+{"call": 40672, "smiles": "c1ccc([C@@H]2CCC[NH+]2Cc2ccc(N3CCCCC3)cc2)cc1", "score": -1.4574437141418457, "best_so_far": 0.09763296693563461}
+{"call": 40673, "smiles": "C[NH+]1CCC(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.3304669857025146, "best_so_far": 0.09763296693563461}
+{"call": 40674, "smiles": "Fc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1F", "score": -1.2424452304840088, "best_so_far": 0.09763296693563461}
+{"call": 40675, "smiles": "Nc1ccc(C(=O)N2CCC(Cc3ccccc3F)CC2)cc1", "score": -1.0072057247161865, "best_so_far": 0.09763296693563461}
+{"call": 40676, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.2643545866012573, "best_so_far": 0.09763296693563461}
+{"call": 40677, "smiles": "Cc1cc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)cn1", "score": -0.9816365838050842, "best_so_far": 0.09763296693563461}
+{"call": 40678, "smiles": "O=C(NC1C[NH+](C[C@@H]2COc3ccccc32)C1)C1CCCCC1", "score": -1.2556828260421753, "best_so_far": 0.09763296693563461}
+{"call": 40679, "smiles": "O=C(NC1CC(O)C1)C1CCC(c2ccc(Cl)cc2)CC1", "score": -1.2186601161956787, "best_so_far": 0.09763296693563461}
+{"call": 40680, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1820640563964844, "best_so_far": 0.09763296693563461}
+{"call": 40681, "smiles": "Cc1ccc(C(=O)Nc2ccnn2-c2ccc(Br)cc2)s1", "score": -1.0079264640808105, "best_so_far": 0.09763296693563461}
+{"call": 40682, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.9879216551780701, "best_so_far": 0.09763296693563461}
+{"call": 40683, "smiles": "Cc1cnc(C[C@@H]2CCCCN2C(=O)Cc2ccco2)s1", "score": -1.1918402910232544, "best_so_far": 0.09763296693563461}
+{"call": 40684, "smiles": "Fc1ccc(-c2ccc(OCc3cccc(Cl)c3)cc2)cc1", "score": -1.2140529155731201, "best_so_far": 0.09763296693563461}
+{"call": 40685, "smiles": "C[NH+]1CC[C@]2(CCCN(C(=O)NC[C@@H]3CCCCO3)C2)C1", "score": -1.5509178638458252, "best_so_far": 0.09763296693563461}
+{"call": 40686, "smiles": "Cc1[nH+]cc(N=C(O)CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "score": -0.796728253364563, "best_so_far": 0.09763296693563461}
+{"call": 40687, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC([NH+]2CCOCC2)CC1", "score": -0.8440931439399719, "best_so_far": 0.09763296693563461}
+{"call": 40688, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.345421552658081, "best_so_far": 0.09763296693563461}
+{"call": 40689, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1O", "score": -1.1715798377990723, "best_so_far": 0.09763296693563461}
+{"call": 40690, "smiles": "Cc1ccc(CNC(=O)CCCc2ccc(Br)cc2)cc1", "score": -1.4557311534881592, "best_so_far": 0.09763296693563461}
+{"call": 40691, "smiles": "CCC(CC)C(=O)N1CCC[C@@H](NC(=O)CC2CC2)C1", "score": -1.3585429191589355, "best_so_far": 0.09763296693563461}
+{"call": 40692, "smiles": "[NH3+]c1ccc(NCc2ccccc2)c(-c2ccc(Cl)cc2)c1", "score": -1.301833152770996, "best_so_far": 0.09763296693563461}
+{"call": 40693, "smiles": "O=C(c1ccc2c(c1)CCCC2)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.41048869490623474, "best_so_far": 0.09763296693563461}
+{"call": 40694, "smiles": "CC1CC[NH+](CC(=O)NC[C@@H](O)c2ccc(F)cc2)CC1", "score": -1.4170528650283813, "best_so_far": 0.09763296693563461}
+{"call": 40695, "smiles": "O=C(c1ccc(Cc2ccc(F)cc2F)cc1)N1CCOCC1", "score": -1.0530714988708496, "best_so_far": 0.09763296693563461}
+{"call": 40696, "smiles": "Cc1cc(NC(=O)c2cnc(-c3ccc(Br)cc3)s2)no1", "score": -0.9669737219810486, "best_so_far": 0.09763296693563461}
+{"call": 40697, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45848003029823303, "best_so_far": 0.09763296693563461}
+{"call": 40698, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)n1", "score": -0.9513792395591736, "best_so_far": 0.09763296693563461}
+{"call": 40699, "smiles": "Cc1nc([C@@H]2CCC[C@H]2NC(=O)c2ccc(Cl)cc2)n[nH]1", "score": -0.7481457591056824, "best_so_far": 0.09763296693563461}
+{"call": 40700, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -1.0404101610183716, "best_so_far": 0.09763296693563461}
+{"call": 40701, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1437474489212036, "best_so_far": 0.09763296693563461}
+{"call": 40702, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5872913599014282, "best_so_far": 0.09763296693563461}
+{"call": 40703, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45797407627105713, "best_so_far": 0.09763296693563461}
+{"call": 40704, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2017762660980225, "best_so_far": 0.09763296693563461}
+{"call": 40705, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)o1", "score": -0.9260040521621704, "best_so_far": 0.09763296693563461}
+{"call": 40706, "smiles": "C[C@@H]1CC[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "score": -0.6640911102294922, "best_so_far": 0.09763296693563461}
+{"call": 40707, "smiles": "CS(=O)(=O)CCNC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.579236388206482, "best_so_far": 0.09763296693563461}
+{"call": 40708, "smiles": "Cc1cc(Cl)ccc1N1CCN(C(=O)NC2CCCCC2)CC1", "score": -0.9402048587799072, "best_so_far": 0.09763296693563461}
+{"call": 40709, "smiles": "CC(C)(O)[C@H]1CCCN(C(=O)Nc2cccc(F)c2Br)C1", "score": -0.9071029424667358, "best_so_far": 0.09763296693563461}
+{"call": 40710, "smiles": "O=C(Nc1cc(Cl)ccc1O)N1CCC[C@@H](c2ccccc2)C1", "score": -1.023268699645996, "best_so_far": 0.09763296693563461}
+{"call": 40711, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.0803698301315308, "best_so_far": 0.09763296693563461}
+{"call": 40712, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)on1", "score": -1.059574842453003, "best_so_far": 0.09763296693563461}
+{"call": 40713, "smiles": "Cc1cc(I)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -0.9818195700645447, "best_so_far": 0.09763296693563461}
+{"call": 40714, "smiles": "CC1(C)CC[C@H](C(=O)Nc2ccnn2C2CCCCC2)C1", "score": -1.3499975204467773, "best_so_far": 0.09763296693563461}
+{"call": 40715, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.0444374084472656, "best_so_far": 0.09763296693563461}
+{"call": 40716, "smiles": "Cc1ccc(C(=O)N2CCN(CC3CCCCO3)CC2)c(C)c1", "score": -1.1556848287582397, "best_so_far": 0.09763296693563461}
+{"call": 40717, "smiles": "Cc1ccc(NCc2ccccc2)nc1-c1ccc(Br)cc1", "score": -1.1306239366531372, "best_so_far": 0.09763296693563461}
+{"call": 40718, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCN(c2ccccc2)C1", "score": -1.0142908096313477, "best_so_far": 0.09763296693563461}
+{"call": 40719, "smiles": "Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2C)c(F)c1", "score": -0.7905711531639099, "best_so_far": 0.09763296693563461}
+{"call": 40720, "smiles": "O=C(NCCCO)c1ccc(Cc2ccccc2)cc1", "score": -1.6236127614974976, "best_so_far": 0.09763296693563461}
+{"call": 40721, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3Br)CC2)cn1", "score": -0.8566576242446899, "best_so_far": 0.09763296693563461}
+{"call": 40722, "smiles": "Cc1cc(NCc2ccc(N3CCCCC3)cc2)ccc1Br", "score": -1.2260292768478394, "best_so_far": 0.09763296693563461}
+{"call": 40723, "smiles": "c1nc2ccc(C[NH+]3CCC(CC[NH+]4CCCCC4)CC3)cc2s1", "score": -1.0382583141326904, "best_so_far": 0.09763296693563461}
+{"call": 40724, "smiles": "CC(C)C1CC[NH+](Cc2nc(-c3ccc(Br)cc3)no2)CC1", "score": -0.7829683423042297, "best_so_far": 0.09763296693563461}
+{"call": 40725, "smiles": "Cc1ccc(NC(=O)C2(c3ccc(Cl)cc3)COC2)cc1", "score": -1.3681442737579346, "best_so_far": 0.09763296693563461}
+{"call": 40726, "smiles": "CN1CC[C@@H](C(=O)Nc2ccccc2-c2ccccc2)C1=O", "score": -1.1619511842727661, "best_so_far": 0.09763296693563461}
+{"call": 40727, "smiles": "O=C(NC[C@H](O)Cc1cccc(F)c1)c1ccc(Br)cc1", "score": -1.2761410474777222, "best_so_far": 0.09763296693563461}
+{"call": 40728, "smiles": "O=C(NC1CCCCCC1)N1CCC(O)(c2ccccc2)CC1", "score": -1.5128332376480103, "best_so_far": 0.09763296693563461}
+{"call": 40729, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Br)c1", "score": -1.018497109413147, "best_so_far": 0.09763296693563461}
+{"call": 40730, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.083619236946106, "best_so_far": 0.09763296693563461}
+{"call": 40731, "smiles": "Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1", "score": -1.2082706689834595, "best_so_far": 0.09763296693563461}
+{"call": 40732, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842366814613342, "best_so_far": 0.09763296693563461}
+{"call": 40733, "smiles": "Cc1ccc(C(O)C2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.197330355644226, "best_so_far": 0.09763296693563461}
+{"call": 40734, "smiles": "Nc1ccc(N2CCN(C(=O)C3CCC(C4CCCCC4)C3)CC2)cc1", "score": -0.764582097530365, "best_so_far": 0.09763296693563461}
+{"call": 40735, "smiles": "O=C(c1ccc2cc(Br)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.43594345450401306, "best_so_far": 0.09763296693563461}
+{"call": 40736, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4n3)CC2)cc1", "score": -0.5258743166923523, "best_so_far": 0.09763296693563461}
+{"call": 40737, "smiles": "O=C([C@@H]1CC[NH+](C2CCCCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7787710428237915, "best_so_far": 0.09763296693563461}
+{"call": 40738, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5261145234107971, "best_so_far": 0.09763296693563461}
+{"call": 40739, "smiles": "Nc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.3557073175907135, "best_so_far": 0.09763296693563461}
+{"call": 40740, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.2738794982433319, "best_so_far": 0.09763296693563461}
+{"call": 40741, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CC[C@@H](C2CCCC2)C1", "score": -1.3111764192581177, "best_so_far": 0.09763296693563461}
+{"call": 40742, "smiles": "Cc1ccc([C@@H]2C[C@@H]2NC(=O)[C@H]2CC23CCOCC3)cc1", "score": -1.3084012269973755, "best_so_far": 0.09763296693563461}
+{"call": 40743, "smiles": "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -1.1053036451339722, "best_so_far": 0.09763296693563461}
+{"call": 40744, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)o1", "score": -0.8582177758216858, "best_so_far": 0.09763296693563461}
+{"call": 40745, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3F)C2)cc1", "score": -1.1536288261413574, "best_so_far": 0.09763296693563461}
+{"call": 40746, "smiles": "Cc1csc(N2CC[C@H](NC(=O)c3cccc(N)c3)C2)n1", "score": -0.972878634929657, "best_so_far": 0.09763296693563461}
+{"call": 40747, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2Cl)C1)c1cccc(F)c1", "score": -1.0051013231277466, "best_so_far": 0.09763296693563461}
+{"call": 40748, "smiles": "Cn1cc(N2CC[C@H](NC(=O)c3ccc(N)cc3)C2)cn1", "score": -1.1058584451675415, "best_so_far": 0.09763296693563461}
+{"call": 40749, "smiles": "CC(O)C1CC[NH+](Cc2ccc(-c3nn[n-]n3)cc2F)CC1", "score": -0.7671245336532593, "best_so_far": 0.09763296693563461}
+{"call": 40750, "smiles": "Cc1cc(NC[NH+]2CCC(C(C)(C)O)CC2)ccc1Br", "score": -1.3196767568588257, "best_so_far": 0.09763296693563461}
+{"call": 40751, "smiles": "FC(F)(F)C1CC[NH+](Cc2ccc(-c3nn[n-]n3)nc2)CC1", "score": -0.7157172560691833, "best_so_far": 0.09763296693563461}
+{"call": 40752, "smiles": "FC(F)(F)C1CC[NH+](Cc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9257393479347229, "best_so_far": 0.09763296693563461}
+{"call": 40753, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(Cl)c1", "score": -0.9333412051200867, "best_so_far": 0.09763296693563461}
+{"call": 40754, "smiles": "Nc1cccc(NC(=O)[C@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.1772428750991821, "best_so_far": 0.09763296693563461}
+{"call": 40755, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C[C@H]1O)c1ccc(F)cc1", "score": -1.1393777132034302, "best_so_far": 0.09763296693563461}
+{"call": 40756, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.1437495946884155, "best_so_far": 0.09763296693563461}
+{"call": 40757, "smiles": "O=C(c1ccccc1)N1CCC(Cc2ccc(F)cc2F)CC1", "score": -0.9697673916816711, "best_so_far": 0.09763296693563461}
+{"call": 40758, "smiles": "O=C(c1ccc(O)cc1)N1CCC(Cc2ccccc2Cl)CC1", "score": -1.023165225982666, "best_so_far": 0.09763296693563461}
+{"call": 40759, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3Cl)CC2)cn1", "score": -0.87751704454422, "best_so_far": 0.09763296693563461}
+{"call": 40760, "smiles": "O=C(c1ccccc1)N1CCC(Cc2ccc(Cl)cc2Cl)CC1", "score": -0.8593584895133972, "best_so_far": 0.09763296693563461}
+{"call": 40761, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.27970799803733826, "best_so_far": 0.09763296693563461}
+{"call": 40762, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.2757393419742584, "best_so_far": 0.09763296693563461}
+{"call": 40763, "smiles": "O=C(c1cc(F)ccc1F)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3762890696525574, "best_so_far": 0.09763296693563461}
+{"call": 40764, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c(F)c1", "score": -0.5531904697418213, "best_so_far": 0.09763296693563461}
+{"call": 40765, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5197734236717224, "best_so_far": 0.09763296693563461}
+{"call": 40766, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8237797021865845, "best_so_far": 0.09763296693563461}
+{"call": 40767, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5331085324287415, "best_so_far": 0.09763296693563461}
+{"call": 40768, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5521465539932251, "best_so_far": 0.09763296693563461}
+{"call": 40769, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5925314426422119, "best_so_far": 0.09763296693563461}
+{"call": 40770, "smiles": "O=C(c1ccccc1[SH](=O)=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8623856902122498, "best_so_far": 0.09763296693563461}
+{"call": 40771, "smiles": "Cc1cc(C)c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(C)c1", "score": -0.5401027202606201, "best_so_far": 0.09763296693563461}
+{"call": 40772, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4507579803466797, "best_so_far": 0.09763296693563461}
+{"call": 40773, "smiles": "Nc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.49496570229530334, "best_so_far": 0.09763296693563461}
+{"call": 40774, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6883063912391663, "best_so_far": 0.09763296693563461}
+{"call": 40775, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273628830909729, "best_so_far": 0.09763296693563461}
+{"call": 40776, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.398223340511322, "best_so_far": 0.09763296693563461}
+{"call": 40777, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.6480162739753723, "best_so_far": 0.09763296693563461}
+{"call": 40778, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.44604218006134033, "best_so_far": 0.09763296693563461}
+{"call": 40779, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3944513499736786, "best_so_far": 0.09763296693563461}
+{"call": 40780, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5193823575973511, "best_so_far": 0.09763296693563461}
+{"call": 40781, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6847155690193176, "best_so_far": 0.09763296693563461}
+{"call": 40782, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3790234327316284, "best_so_far": 0.09763296693563461}
+{"call": 40783, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.31277090311050415, "best_so_far": 0.09763296693563461}
+{"call": 40784, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.5864043831825256, "best_so_far": 0.09763296693563461}
+{"call": 40785, "smiles": "FC(F)(F)C1CC[NH+](Cc2ccc(-c3nn[n-]n3)nc2)CC1", "score": -0.707157552242279, "best_so_far": 0.09763296693563461}
+{"call": 40786, "smiles": "FC(F)(F)C1CC[NH+](Cc2ccc(-c3nn[n-]n3)nc2)CC1", "score": -0.7278941869735718, "best_so_far": 0.09763296693563461}
+{"call": 40787, "smiles": "FC(F)(F)C1CC[NH+](Cc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8328555226325989, "best_so_far": 0.09763296693563461}
+{"call": 40788, "smiles": "FC(F)(F)C1CC[NH+](Cc2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8298619389533997, "best_so_far": 0.09763296693563461}
+{"call": 40789, "smiles": "O=C(C1CCC(N2CCOCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9314226508140564, "best_so_far": 0.09763296693563461}
+{"call": 40790, "smiles": "O=C([C@@H]1CCCC2(CCCCC2)C1)N1CCN(c2ccc(O)cc2)CC1", "score": -1.0317909717559814, "best_so_far": 0.09763296693563461}
+{"call": 40791, "smiles": "O=C(C1CCC(C2CCCCC2)C1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6711586713790894, "best_so_far": 0.09763296693563461}
+{"call": 40792, "smiles": "O=C(C1CCC(C2CCCCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7596337199211121, "best_so_far": 0.09763296693563461}
+{"call": 40793, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.43127334117889404, "best_so_far": 0.09763296693563461}
+{"call": 40794, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.033495306968689, "best_so_far": 0.09763296693563461}
+{"call": 40795, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2915277481079102, "best_so_far": 0.09763296693563461}
+{"call": 40796, "smiles": "Cc1ccc(-c2ccc(NC(=O)c3cnccc3C)cc2)cc1", "score": -1.2066556215286255, "best_so_far": 0.09763296693563461}
+{"call": 40797, "smiles": "Cc1ccc(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)cc1", "score": -1.5046625137329102, "best_so_far": 0.09763296693563461}
+{"call": 40798, "smiles": "[NH3+]c1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0452611446380615, "best_so_far": 0.09763296693563461}
+{"call": 40799, "smiles": "CCC(=O)N1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1", "score": -1.396804690361023, "best_so_far": 0.09763296693563461}
+{"call": 40800, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9487427473068237, "best_so_far": 0.09763296693563461}
+{"call": 40801, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885496258735657, "best_so_far": 0.09763296693563461}
+{"call": 40802, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)c(Br)c1", "score": -0.9559674263000488, "best_so_far": 0.09763296693563461}
+{"call": 40803, "smiles": "Cc1cc(N)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0507732629776, "best_so_far": 0.09763296693563461}
+{"call": 40804, "smiles": "O=C(Nc1ccc(F)cc1F)[C@H]1CCC[NH+](C2CCOCC2)C1", "score": -0.9848718643188477, "best_so_far": 0.09763296693563461}
+{"call": 40805, "smiles": "C[NH+]1CCCC[C@@H]1CC(=O)NC1CCN(c2ccccc2)CC1", "score": -1.306673288345337, "best_so_far": 0.09763296693563461}
+{"call": 40806, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.0520325899124146, "best_so_far": 0.09763296693563461}
+{"call": 40807, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0242524147033691, "best_so_far": 0.09763296693563461}
+{"call": 40808, "smiles": "Cn1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)cn1", "score": -1.104750633239746, "best_so_far": 0.09763296693563461}
+{"call": 40809, "smiles": "CC(C)c1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1", "score": -1.0980491638183594, "best_so_far": 0.09763296693563461}
+{"call": 40810, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(O)cc1", "score": -1.428447961807251, "best_so_far": 0.09763296693563461}
+{"call": 40811, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.253173828125, "best_so_far": 0.09763296693563461}
+{"call": 40812, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.531482219696045, "best_so_far": 0.09763296693563461}
+{"call": 40813, "smiles": "O=C(CCc1ccccn1)N1CCN(Cc2ccccc2)CC1", "score": -1.4939055442810059, "best_so_far": 0.09763296693563461}
+{"call": 40814, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.2096750736236572, "best_so_far": 0.09763296693563461}
+{"call": 40815, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1354609727859497, "best_so_far": 0.09763296693563461}
+{"call": 40816, "smiles": "Cc1ccc(C(=O)N2CCOC3(CCN(c4ccccc4)CC3)C2)cc1", "score": -1.2194843292236328, "best_so_far": 0.09763296693563461}
+{"call": 40817, "smiles": "Cc1csc(N2CCN(C(=O)c3ccc4c(c3)C[C@@H](C)O4)CC2)n1", "score": -0.7286298871040344, "best_so_far": 0.09763296693563461}
+{"call": 40818, "smiles": "Cc1ccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)o1", "score": -1.2004005908966064, "best_so_far": 0.09763296693563461}
+{"call": 40819, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.1759774684906006, "best_so_far": 0.09763296693563461}
+{"call": 40820, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2s1", "score": -0.7901525497436523, "best_so_far": 0.09763296693563461}
+{"call": 40821, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0203875303268433, "best_so_far": 0.09763296693563461}
+{"call": 40822, "smiles": "Cc1ccc(-c2nnc(COc3ccc(Br)cc3)n2C)cc1", "score": -0.8206537365913391, "best_so_far": 0.09763296693563461}
+{"call": 40823, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CCCC[C@@H]3F)cc2)cc1", "score": -1.0333846807479858, "best_so_far": 0.09763296693563461}
+{"call": 40824, "smiles": "CC(=O)Nc1ccc(C(=O)N2CCOC(C)(C)C2)cc1", "score": -1.561655044555664, "best_so_far": 0.09763296693563461}
+{"call": 40825, "smiles": "CC(C)(O)C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc([O-])cc1", "score": -1.5236564874649048, "best_so_far": 0.09763296693563461}
+{"call": 40826, "smiles": "Cc1nc[nH]c1C(=O)N1CCCC[C@H]1Cc1ccc(F)cc1F", "score": -0.5827189683914185, "best_so_far": 0.09763296693563461}
+{"call": 40827, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCC[C@H]1c1cccc(F)c1", "score": -0.6571623086929321, "best_so_far": 0.09763296693563461}
+{"call": 40828, "smiles": "O=C(c1cccc2cc(Cl)cnc12)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.42682573199272156, "best_so_far": 0.09763296693563461}
+{"call": 40829, "smiles": "CC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1", "score": -1.2032500505447388, "best_so_far": 0.09763296693563461}
+{"call": 40830, "smiles": "CCCc1noc(C2CCN(C(=O)c3ccc(C)nc3)CC2)n1", "score": -0.8550875782966614, "best_so_far": 0.09763296693563461}
+{"call": 40831, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(C)s3)CC2)[nH]1", "score": -1.1300194263458252, "best_so_far": 0.09763296693563461}
+{"call": 40832, "smiles": "CC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1", "score": -1.1689516305923462, "best_so_far": 0.09763296693563461}
+{"call": 40833, "smiles": "CC[C@H](C)C(=O)N[C@H]1CCC[NH+](Cc2ccc(Br)cc2)C1", "score": -1.1523127555847168, "best_so_far": 0.09763296693563461}
+{"call": 40834, "smiles": "N#Cc1ccccc1CN1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.1078566312789917, "best_so_far": 0.09763296693563461}
+{"call": 40835, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.435600996017456, "best_so_far": 0.09763296693563461}
+{"call": 40836, "smiles": "CC(C)(O)CC(=O)N[C@@H]1CCC[NH+](Cc2ccccc2)C1", "score": -1.5942671298980713, "best_so_far": 0.09763296693563461}
+{"call": 40837, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.9045271277427673, "best_so_far": 0.09763296693563461}
+{"call": 40838, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)c1cc2ccccc2o1", "score": -1.012066125869751, "best_so_far": 0.09763296693563461}
+{"call": 40839, "smiles": "Cc1ccc(OCC(=O)N2CCC(C3CCOCC3)CC2)cc1F", "score": -1.063431739807129, "best_so_far": 0.09763296693563461}
+{"call": 40840, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.9054735898971558, "best_so_far": 0.09763296693563461}
+{"call": 40841, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0367262363433838, "best_so_far": 0.09763296693563461}
+{"call": 40842, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8971118927001953, "best_so_far": 0.09763296693563461}
+{"call": 40843, "smiles": "Cc1cc(C(=O)NCc2ccc(F)c(I)c2)nn1C", "score": -0.8111137747764587, "best_so_far": 0.09763296693563461}
+{"call": 40844, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.0258537530899048, "best_so_far": 0.09763296693563461}
+{"call": 40845, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.080608606338501, "best_so_far": 0.09763296693563461}
+{"call": 40846, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.145841121673584, "best_so_far": 0.09763296693563461}
+{"call": 40847, "smiles": "CC[C@H](C)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.3436273336410522, "best_so_far": 0.09763296693563461}
+{"call": 40848, "smiles": "Cc1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.9287288188934326, "best_so_far": 0.09763296693563461}
+{"call": 40849, "smiles": "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.4556496143341064, "best_so_far": 0.09763296693563461}
+{"call": 40850, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2187949419021606, "best_so_far": 0.09763296693563461}
+{"call": 40851, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.969413697719574, "best_so_far": 0.09763296693563461}
+{"call": 40852, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.6182258129119873, "best_so_far": 0.09763296693563461}
+{"call": 40853, "smiles": "O=C(Nc1ccc(Cl)nc1)c1ccc(N2CCCC2=O)cc1", "score": -0.9794209599494934, "best_so_far": 0.09763296693563461}
+{"call": 40854, "smiles": "Cc1ccc(F)c(NC(=O)N2CCC[C@@H]([NH+]3CCOCC3)C2)c1", "score": -1.0249484777450562, "best_so_far": 0.09763296693563461}
+{"call": 40855, "smiles": "Cc1ccc(F)cc1NC(=O)C1CC[NH+](C2CCOCC2)CC1", "score": -1.0147982835769653, "best_so_far": 0.09763296693563461}
+{"call": 40856, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.9047119617462158, "best_so_far": 0.09763296693563461}
+{"call": 40857, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCCC[C@@H]2c2ccccc2)cc1", "score": -1.0677372217178345, "best_so_far": 0.09763296693563461}
+{"call": 40858, "smiles": "COc1ccc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cc1", "score": -1.0204893350601196, "best_so_far": 0.09763296693563461}
+{"call": 40859, "smiles": "Cc1cc(F)c(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cc1F", "score": -0.39592236280441284, "best_so_far": 0.09763296693563461}
+{"call": 40860, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.4302668869495392, "best_so_far": 0.09763296693563461}
+{"call": 40861, "smiles": "Cc1nc(C)c(C(=O)N2CCCC[C@H]2Cc2ccccc2F)s1", "score": -0.633381724357605, "best_so_far": 0.09763296693563461}
+{"call": 40862, "smiles": "Cc1nccnc1C(=O)N1CCCC[C@H]1Cc1ccc(Br)cc1", "score": -0.7247139811515808, "best_so_far": 0.09763296693563461}
+{"call": 40863, "smiles": "Cc1cccnc1C(=O)N1CCCC[C@H]1Cc1ccc(F)cc1", "score": -1.029868483543396, "best_so_far": 0.09763296693563461}
+{"call": 40864, "smiles": "COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)cc1", "score": -1.1551073789596558, "best_so_far": 0.09763296693563461}
+{"call": 40865, "smiles": "[NH3+]C[C@@H]1CCCCN1C(=O)C1CCN(c2cccc(Cl)c2)CC1", "score": -0.8517376780509949, "best_so_far": 0.09763296693563461}
+{"call": 40866, "smiles": "COc1ccc(C(=O)N2CCCC[C@H]2c2cccc(C)c2)cn1", "score": -1.0321168899536133, "best_so_far": 0.09763296693563461}
+{"call": 40867, "smiles": "Cc1cccc([C@H]2CCCCN2C(=O)c2cc(F)c(F)c(F)c2)c1", "score": -0.3999330699443817, "best_so_far": 0.09763296693563461}
+{"call": 40868, "smiles": "Cc1cccc([C@H]2CCCCN2C(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1", "score": -0.7128465175628662, "best_so_far": 0.09763296693563461}
+{"call": 40869, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2[nH]1", "score": -1.0697003602981567, "best_so_far": 0.09763296693563461}
+{"call": 40870, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2o1", "score": -1.0135952234268188, "best_so_far": 0.09763296693563461}
+{"call": 40871, "smiles": "O=C(NCc1cccc(F)c1)c1cc2ccc(F)cc2[nH]1", "score": -1.0355721712112427, "best_so_far": 0.09763296693563461}
+{"call": 40872, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cn3)cc2[nH]1", "score": -0.7561798095703125, "best_so_far": 0.09763296693563461}
+{"call": 40873, "smiles": "O=C(O)c1csc(N2CCN(C(=O)c3ccccc3)CC2)n1", "score": -1.0694023370742798, "best_so_far": 0.09763296693563461}
+{"call": 40874, "smiles": "CC1(C(=O)N2CCC(c3noc(-c4cccnc4)n3)CC2)CC1", "score": -0.8989449739456177, "best_so_far": 0.09763296693563461}
+{"call": 40875, "smiles": "C[C@@H]1C[C@H]1C(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1", "score": -0.9006609320640564, "best_so_far": 0.09763296693563461}
+{"call": 40876, "smiles": "Cc1csc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n1", "score": -1.0245482921600342, "best_so_far": 0.09763296693563461}
+{"call": 40877, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.0537786483764648, "best_so_far": 0.09763296693563461}
+{"call": 40878, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)ns1", "score": -0.9236778020858765, "best_so_far": 0.09763296693563461}
+{"call": 40879, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.3131086826324463, "best_so_far": 0.09763296693563461}
+{"call": 40880, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1849738359451294, "best_so_far": 0.09763296693563461}
+{"call": 40881, "smiles": "Cc1ccccc1[C@H]1C[C@@H](NC(=O)c2ccc(F)cc2)CCO1", "score": -1.1314759254455566, "best_so_far": 0.09763296693563461}
+{"call": 40882, "smiles": "Cc1ccccc1[C@H]1C[C@H](NC(=O)c2ccc(F)cc2)CCO1", "score": -1.1344655752182007, "best_so_far": 0.09763296693563461}
+{"call": 40883, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(F)ccc1Cl", "score": -1.0766534805297852, "best_so_far": 0.09763296693563461}
+{"call": 40884, "smiles": "O=C1CCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1", "score": -1.5245975255966187, "best_so_far": 0.09763296693563461}
+{"call": 40885, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCCC2)C1)c1ccc2cn[nH]c2c1", "score": -0.9532091021537781, "best_so_far": 0.09763296693563461}
+{"call": 40886, "smiles": "O=C(Nc1cc(O)ccc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -1.1003785133361816, "best_so_far": 0.09763296693563461}
+{"call": 40887, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCCC2)C1)c1ccc2nc[nH]c2c1", "score": -1.000180721282959, "best_so_far": 0.09763296693563461}
+{"call": 40888, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c(C)c1", "score": -1.1649458408355713, "best_so_far": 0.09763296693563461}
+{"call": 40889, "smiles": "Nc1nc2ccccc2nc1C(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.2648615837097168, "best_so_far": 0.09763296693563461}
+{"call": 40890, "smiles": "Cc1cc(Cl)c(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cc1C", "score": -0.48807817697525024, "best_so_far": 0.09763296693563461}
+{"call": 40891, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.4137057065963745, "best_so_far": 0.09763296693563461}
+{"call": 40892, "smiles": "O=C(c1c(F)cc(Cl)cc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.24069957435131073, "best_so_far": 0.09763296693563461}
+{"call": 40893, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2c2cccc(F)c2)nc2ccccc12", "score": -0.5079640746116638, "best_so_far": 0.09763296693563461}
+{"call": 40894, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCCC[C@@H]1c1cccc(F)c1", "score": -0.7109209299087524, "best_so_far": 0.09763296693563461}
+{"call": 40895, "smiles": "Cc1cccc([C@H]2CCCCN2C(=O)c2ccc3ccc(F)cc3n2)c1", "score": -0.4785798192024231, "best_so_far": 0.09763296693563461}
+{"call": 40896, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2cccc(F)c2)c2ccccc2n1", "score": -0.41523507237434387, "best_so_far": 0.09763296693563461}
+{"call": 40897, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)nc2ccccc12", "score": -0.43127551674842834, "best_so_far": 0.09763296693563461}
+{"call": 40898, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2c2ccc(O)cc2)c2ccccc2n1", "score": -0.6458685994148254, "best_so_far": 0.09763296693563461}
+{"call": 40899, "smiles": "Cc1ccc([C@H]2CCCCN2C(=O)c2cc(C)nc3ccccc23)cc1", "score": -0.49924254417419434, "best_so_far": 0.09763296693563461}
+{"call": 40900, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.5006080865859985, "best_so_far": 0.09763296693563461}
+{"call": 40901, "smiles": "O=C(c1ccc(Cl)cn1)N1CCCC[C@H]1Cc1ccccc1F", "score": -0.8788790702819824, "best_so_far": 0.09763296693563461}
+{"call": 40902, "smiles": "O=C(c1ccc(O)nc1)N1CCCC[C@H]1Cc1ccccc1Cl", "score": -0.9156414270401001, "best_so_far": 0.09763296693563461}
+{"call": 40903, "smiles": "Cc1noc(C)c1C(=O)N1CCCC[C@H]1Cc1ccccc1Cl", "score": -0.6745656728744507, "best_so_far": 0.09763296693563461}
+{"call": 40904, "smiles": "Cc1ccccc1C[C@@H]1CCCCN1C(=O)c1ccc(O)cc1", "score": -1.124319076538086, "best_so_far": 0.09763296693563461}
+{"call": 40905, "smiles": "COc1ccc(C(=O)N2CCCC[C@@H]2c2cccc(F)c2)cc1", "score": -1.0495649576187134, "best_so_far": 0.09763296693563461}
+{"call": 40906, "smiles": "Cc1ccc2nc(C(=O)N3CCCC[C@@H]3c3cccc(F)c3)ccc2c1", "score": -0.4954003095626831, "best_so_far": 0.09763296693563461}
+{"call": 40907, "smiles": "COc1ccc(C(=O)N2CCCC[C@@H]2c2cccc(F)c2)cc1", "score": -1.1618913412094116, "best_so_far": 0.09763296693563461}
+{"call": 40908, "smiles": "COc1ccc(C(=O)N2CCCC[C@@H]2c2cccc(C)c2)cc1", "score": -1.1170423030853271, "best_so_far": 0.09763296693563461}
+{"call": 40909, "smiles": "Cc1cccnc1C(=O)N1CCCC[C@H]1Cc1ccc(Br)cc1", "score": -0.8388487100601196, "best_so_far": 0.09763296693563461}
+{"call": 40910, "smiles": "O=C(c1ccccc1F)N1CCCC[C@H]1Cc1ccc(F)cc1", "score": -0.9620190262794495, "best_so_far": 0.09763296693563461}
+{"call": 40911, "smiles": "Cc1ccc(C[C@@H]2CCCCN2C(=O)c2ncccc2O)cc1", "score": -1.1554847955703735, "best_so_far": 0.09763296693563461}
+{"call": 40912, "smiles": "Cc1ncncc1C(=O)N1CCCC[C@H]1Cc1ccc(Br)cc1", "score": -0.7394505739212036, "best_so_far": 0.09763296693563461}
+{"call": 40913, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2o1", "score": -1.0199779272079468, "best_so_far": 0.09763296693563461}
+{"call": 40914, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Br)cn3)ccc2o1", "score": -0.8694462180137634, "best_so_far": 0.09763296693563461}
+{"call": 40915, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cn3)cc2s1", "score": -0.6778736114501953, "best_so_far": 0.09763296693563461}
+{"call": 40916, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2sc(O)nc2c1", "score": -1.1928688287734985, "best_so_far": 0.09763296693563461}
+{"call": 40917, "smiles": "CC[C@@H]1CCCCN1C(=O)c1cnn(-c2cccc(C)c2)c1C", "score": -0.6957787871360779, "best_so_far": 0.09763296693563461}
+{"call": 40918, "smiles": "Cc1cccc(-n2nnc(C(=O)N3CCCC[C@H]3C[NH3+])c2C)c1", "score": -0.6609262228012085, "best_so_far": 0.09763296693563461}
+{"call": 40919, "smiles": "[NH3+]C[C@@H]1CCCCN1C(=O)C1CCN(c2cccc(Cl)c2)CC1", "score": -0.8253908157348633, "best_so_far": 0.09763296693563461}
+{"call": 40920, "smiles": "[NH3+]C[C@@H]1CCCCN1C(=O)c1ccc(-c2cccc(O)c2)cc1", "score": -1.0617531538009644, "best_so_far": 0.09763296693563461}
+{"call": 40921, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2778334617614746, "best_so_far": 0.09763296693563461}
+{"call": 40922, "smiles": "CCOc1ccccc1NC(=O)N1CC[C@H]([NH3+])C1", "score": -1.608565330505371, "best_so_far": 0.09763296693563461}
+{"call": 40923, "smiles": "CN1CCN([S+]([O-])c2ccccc2C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.8860098719596863, "best_so_far": 0.09763296693563461}
+{"call": 40924, "smiles": "C[C@@H]1CN(C(=O)Nc2ncccc2F)CC[C@@H]1c1ccccc1", "score": -0.9014017581939697, "best_so_far": 0.09763296693563461}
+{"call": 40925, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1022971868515015, "best_so_far": 0.09763296693563461}
+{"call": 40926, "smiles": "Cc1cccnc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9151948690414429, "best_so_far": 0.09763296693563461}
+{"call": 40927, "smiles": "Nc1ccc(-c2ccc(NCc3ccc(F)cc3)cc2)cc1", "score": -1.2532354593276978, "best_so_far": 0.09763296693563461}
+{"call": 40928, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCCC2)C1)C1CC2(CCC2)C1", "score": -1.4181926250457764, "best_so_far": 0.09763296693563461}
+{"call": 40929, "smiles": "Fc1ccc(NCc2ccc(N3CCCCC3)cc2)cc1F", "score": -1.2083494663238525, "best_so_far": 0.09763296693563461}
+{"call": 40930, "smiles": "O=CN1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.6468876600265503, "best_so_far": 0.09763296693563461}
+{"call": 40931, "smiles": "O=C(NC1CCN(c2cc(Cl)ccc2F)CC1)c1ccncc1", "score": -0.8274669647216797, "best_so_far": 0.09763296693563461}
+{"call": 40932, "smiles": "O=C(Nc1ccc2c[nH]nc2c1)c1cc(-c2ccccc2)on1", "score": -1.1928573846817017, "best_so_far": 0.09763296693563461}
+{"call": 40933, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9679199457168579, "best_so_far": 0.09763296693563461}
+{"call": 40934, "smiles": "O=C(C1CCCCCC1)N1CCN(Cc2cccc(O)c2)CC1", "score": -1.5021597146987915, "best_so_far": 0.09763296693563461}
+{"call": 40935, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0122175216674805, "best_so_far": 0.09763296693563461}
+{"call": 40936, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.3413197994232178, "best_so_far": 0.09763296693563461}
+{"call": 40937, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1031023263931274, "best_so_far": 0.09763296693563461}
+{"call": 40938, "smiles": "C[C@@H]1CCC[C@H](CNC(=O)N2CCC3(CCOCC3)C2)C1", "score": -1.542632818222046, "best_so_far": 0.09763296693563461}
+{"call": 40939, "smiles": "O=C(Nc1ccc2ncnn2c1)c1ccn(-c2ccccc2)n1", "score": -1.1207542419433594, "best_so_far": 0.09763296693563461}
+{"call": 40940, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2575515508651733, "best_so_far": 0.09763296693563461}
+{"call": 40941, "smiles": "CNCc1ccc(OCCc2ccc(Cl)cc2)cc1", "score": -1.5770461559295654, "best_so_far": 0.09763296693563461}
+{"call": 40942, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9502912163734436, "best_so_far": 0.09763296693563461}
+{"call": 40943, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1", "score": -0.7303252220153809, "best_so_far": 0.09763296693563461}
+{"call": 40944, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898303747177124, "best_so_far": 0.09763296693563461}
+{"call": 40945, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.162124752998352, "best_so_far": 0.09763296693563461}
+{"call": 40946, "smiles": "O=C(Nc1ccccc1Br)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8780568242073059, "best_so_far": 0.09763296693563461}
+{"call": 40947, "smiles": "C[C@@H]1CN(c2ccc(SCc3ccccc3)cc2)C[C@H](C)O1", "score": -1.426262378692627, "best_so_far": 0.09763296693563461}
+{"call": 40948, "smiles": "C[C@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.2642707824707031, "best_so_far": 0.09763296693563461}
+{"call": 40949, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2089489698410034, "best_so_far": 0.09763296693563461}
+{"call": 40950, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CC[NH+](Cc2ccco2)CC1", "score": -1.222785472869873, "best_so_far": 0.09763296693563461}
+{"call": 40951, "smiles": "Cc1ccc(NC(=O)CCCOc2ccc(C)cc2)cc1", "score": -1.579383134841919, "best_so_far": 0.09763296693563461}
+{"call": 40952, "smiles": "Cc1conc1C(=O)Nc1ccc(F)cc1N1CCCC1=O", "score": -0.8681746125221252, "best_so_far": 0.09763296693563461}
+{"call": 40953, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2566566467285156, "best_so_far": 0.09763296693563461}
+{"call": 40954, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cn1", "score": -1.0360146760940552, "best_so_far": 0.09763296693563461}
+{"call": 40955, "smiles": "COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1F", "score": -1.0499790906906128, "best_so_far": 0.09763296693563461}
+{"call": 40956, "smiles": "O=C([C@@H]1CC2(CCCC2)CCO1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.763611912727356, "best_so_far": 0.09763296693563461}
+{"call": 40957, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@H]2c2cc(Cl)ccc2Cl)cn1", "score": -0.6285169124603271, "best_so_far": 0.09763296693563461}
+{"call": 40958, "smiles": "Cc1ccc(C)c(-c2ccc(C(=O)Nc3ccccc3)cc2)c1", "score": -1.1594821214675903, "best_so_far": 0.09763296693563461}
+{"call": 40959, "smiles": "Cc1ccc(Br)cc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0469567775726318, "best_so_far": 0.09763296693563461}
+{"call": 40960, "smiles": "Fc1ccc(-c2nc(CNc3cc(Cl)ccc3Cl)no2)cc1", "score": -0.6263458728790283, "best_so_far": 0.09763296693563461}
+{"call": 40961, "smiles": "Cc1ccc(O)c(NC(=O)c2ccc(N3CCOCC3)cc2)c1", "score": -1.2082469463348389, "best_so_far": 0.09763296693563461}
+{"call": 40962, "smiles": "N#Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1", "score": -1.1257330179214478, "best_so_far": 0.09763296693563461}
+{"call": 40963, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.1781151294708252, "best_so_far": 0.09763296693563461}
+{"call": 40964, "smiles": "O=C(NCc1cccc(Br)c1)N1CCC2(CCOCC2)C1", "score": -1.4630802869796753, "best_so_far": 0.09763296693563461}
+{"call": 40965, "smiles": "Cc1ccc(C(=O)NC2(c3cccc(Br)c3)COC2)cc1", "score": -1.3161882162094116, "best_so_far": 0.09763296693563461}
+{"call": 40966, "smiles": "O=C(Nc1cccc(O)c1)[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "score": -1.155867338180542, "best_so_far": 0.09763296693563461}
+{"call": 40967, "smiles": "O=C1CCC[C@@H](C(=O)N[C@@H]2CCC[C@@H](c3ccccc3)C2)C1", "score": -1.3189197778701782, "best_so_far": 0.09763296693563461}
+{"call": 40968, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(I)c1", "score": -1.390028476715088, "best_so_far": 0.09763296693563461}
+{"call": 40969, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.294606328010559, "best_so_far": 0.09763296693563461}
+{"call": 40970, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0136268138885498, "best_so_far": 0.09763296693563461}
+{"call": 40971, "smiles": "Cc1ccc(NC(=O)c2cn(C)nc2-c2ccco2)cc1", "score": -1.3067396879196167, "best_so_far": 0.09763296693563461}
+{"call": 40972, "smiles": "O=C(C[NH+]1CCN(C(O)=NC2CC2)CC1)Nc1ccc(Cl)cc1", "score": -1.1800557374954224, "best_so_far": 0.09763296693563461}
+{"call": 40973, "smiles": "C[C@H]1CN(C(=O)N[C@@H]2CCCC[C@@H]2O)CC[C@H]1c1ccccc1", "score": -1.0853420495986938, "best_so_far": 0.09763296693563461}
+{"call": 40974, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.05198335647583, "best_so_far": 0.09763296693563461}
+{"call": 40975, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.9905790090560913, "best_so_far": 0.09763296693563461}
+{"call": 40976, "smiles": "Cc1cnccc1NC(=O)N1CCN(c2ccccc2)[C@H](C)C1", "score": -1.128142237663269, "best_so_far": 0.09763296693563461}
+{"call": 40977, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.2452653646469116, "best_so_far": 0.09763296693563461}
+{"call": 40978, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1058253049850464, "best_so_far": 0.09763296693563461}
+{"call": 40979, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.1420233249664307, "best_so_far": 0.09763296693563461}
+{"call": 40980, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NCC(C)(C)O)cc2)CC1", "score": -1.4735102653503418, "best_so_far": 0.09763296693563461}
+{"call": 40981, "smiles": "O=C(NCC(F)(F)F)N1CCCC(c2ccc(F)cc2)C1", "score": -0.9311255812644958, "best_so_far": 0.09763296693563461}
+{"call": 40982, "smiles": "Cc1cccnc1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9745675921440125, "best_so_far": 0.09763296693563461}
+{"call": 40983, "smiles": "O=C(Nc1cccc(F)c1)N1CCCC[C@H]([NH+]2CCCCC2)C1", "score": -1.2083795070648193, "best_so_far": 0.09763296693563461}
+{"call": 40984, "smiles": "Nc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8500344753265381, "best_so_far": 0.09763296693563461}
+{"call": 40985, "smiles": "C[C@H](C(=O)NCc1cc(Cl)ccc1Cl)c1ccc(F)cc1", "score": -0.8574032187461853, "best_so_far": 0.09763296693563461}
+{"call": 40986, "smiles": "Cc1ccc(Cl)cc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.137779712677002, "best_so_far": 0.09763296693563461}
+{"call": 40987, "smiles": "C[C@H](C(=O)NCc1cc(Cl)ccc1F)c1ccc(F)cc1", "score": -0.8495000600814819, "best_so_far": 0.09763296693563461}
+{"call": 40988, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1O", "score": -1.0848987102508545, "best_so_far": 0.09763296693563461}
+{"call": 40989, "smiles": "CC(C)[C@H](NC(=O)c1cccn1C)c1cc(Cl)ccc1F", "score": -0.8492103219032288, "best_so_far": 0.09763296693563461}
+{"call": 40990, "smiles": "Cc1ccc(C)c(-n2nccc2C(=O)N[C@@H]2CCCC[C@@H]2O)c1", "score": -0.8853780627250671, "best_so_far": 0.09763296693563461}
+{"call": 40991, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccccn1", "score": -0.9536570906639099, "best_so_far": 0.09763296693563461}
+{"call": 40992, "smiles": "Cc1ccc(Br)cc1C[C@H](C)NC(=O)C1CC[NH+](C)CC1", "score": -1.0040299892425537, "best_so_far": 0.09763296693563461}
+{"call": 40993, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cn1", "score": -1.2986316680908203, "best_so_far": 0.09763296693563461}
+{"call": 40994, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(c2ccc3c(c2)CCCC3)CC1", "score": -0.4250553250312805, "best_so_far": 0.09763296693563461}
+{"call": 40995, "smiles": "O=C(C1CC1C(O)=NC1CCCC1)N1CCN(c2ccccc2)CC1", "score": -0.9702078700065613, "best_so_far": 0.09763296693563461}
+{"call": 40996, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1", "score": -0.6682229042053223, "best_so_far": 0.09763296693563461}
+{"call": 40997, "smiles": "O=C(N[C@@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(F)cc1O", "score": -0.9360494613647461, "best_so_far": 0.09763296693563461}
+{"call": 40998, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Br)cc1O", "score": -0.8563016057014465, "best_so_far": 0.09763296693563461}
+{"call": 40999, "smiles": "O=C(N[C@H]1CCN(C2CCCCC2)C1=O)c1ccc(Br)nc1", "score": -0.7740666270256042, "best_so_far": 0.09763296693563461}
+{"call": 41000, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)[C@@H]1CC[NH+](C2CCCCC2)C1", "score": -1.0418264865875244, "best_so_far": 0.09763296693563461}
+{"call": 41001, "smiles": "Cc1ccccc1NC(=O)N1CCCC(c2ccc(F)cc2)C1", "score": -1.1386563777923584, "best_so_far": 0.09763296693563461}
+{"call": 41002, "smiles": "Cc1ccccc1NC(=O)N1CCCC(c2ccc(O)cc2)C1", "score": -1.107790231704712, "best_so_far": 0.09763296693563461}
+{"call": 41003, "smiles": "O=C(Nc1ncccc1I)N1CCCC(c2ccc(F)cc2)C1", "score": -0.6950985193252563, "best_so_far": 0.09763296693563461}
+{"call": 41004, "smiles": "Cc1ccc(NC(=O)N2CCCC(c3ccccc3)C2)c(F)c1", "score": -1.0438810586929321, "best_so_far": 0.09763296693563461}
+{"call": 41005, "smiles": "Cc1ccc(N)cc1NC(=O)N1CCCC[C@@H]1c1ccccc1", "score": -1.0335264205932617, "best_so_far": 0.09763296693563461}
+{"call": 41006, "smiles": "CC(C)(O)CNC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.4697613716125488, "best_so_far": 0.09763296693563461}
+{"call": 41007, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@H]1c1ccc(Br)cc1", "score": -1.0329574346542358, "best_so_far": 0.09763296693563461}
+{"call": 41008, "smiles": "O=C(Nc1ccc(F)cc1)N1CCCC[C@H]1c1ccccc1Cl", "score": -0.8786473870277405, "best_so_far": 0.09763296693563461}
+{"call": 41009, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.0990511178970337, "best_so_far": 0.09763296693563461}
+{"call": 41010, "smiles": "C[C@@H]1C[C@@H](NC(=O)c2ccccc2Cl)CCN1c1ccccc1", "score": -0.9106932878494263, "best_so_far": 0.09763296693563461}
+{"call": 41011, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2ccccc2)o1", "score": -1.124356985092163, "best_so_far": 0.09763296693563461}
+{"call": 41012, "smiles": "C[C@@H]1CN(C(=O)Nc2ccccc2O)CC[C@@H]1c1ccccc1", "score": -1.1125305891036987, "best_so_far": 0.09763296693563461}
+{"call": 41013, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.0403602123260498, "best_so_far": 0.09763296693563461}
+{"call": 41014, "smiles": "O=C(Nc1ccc(-c2nccs2)cc1)c1ccc2ncoc2c1", "score": -0.9945515990257263, "best_so_far": 0.09763296693563461}
+{"call": 41015, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1899853944778442, "best_so_far": 0.09763296693563461}
+{"call": 41016, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.1303105354309082, "best_so_far": 0.09763296693563461}
+{"call": 41017, "smiles": "O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccc3c(c2)CCCC3)CC1", "score": -0.2843121290206909, "best_so_far": 0.09763296693563461}
+{"call": 41018, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(c2ccc3c(c2)CCCC3)CC1", "score": -0.4283744692802429, "best_so_far": 0.09763296693563461}
+{"call": 41019, "smiles": "Cc1ccc(F)c(C(=O)N2CCN(c3ccc4c(c3)CCCC4)CC2)c1", "score": -0.5016564130783081, "best_so_far": 0.09763296693563461}
+{"call": 41020, "smiles": "Cc1ccc(O)cc1C(=O)N1CCN(c2ccc3c(c2)CCCC3)CC1", "score": -0.6176360845565796, "best_so_far": 0.09763296693563461}
+{"call": 41021, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)c(O)c1", "score": -0.7587584853172302, "best_so_far": 0.09763296693563461}
+{"call": 41022, "smiles": "O=C(c1cc(F)ccc1Cl)N1CCN(c2ccc3c(c2)OCCO3)CC1", "score": -0.5341867804527283, "best_so_far": 0.09763296693563461}
+{"call": 41023, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(c2ccc3c(c2)OCCO3)CC1", "score": -0.6143374443054199, "best_so_far": 0.09763296693563461}
+{"call": 41024, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(c2ccc3c(c2)OCCO3)CC1", "score": -0.5903790593147278, "best_so_far": 0.09763296693563461}
+{"call": 41025, "smiles": "O=C(Nc1ccccc1Cl)N1CCCC(c2ccc(F)cc2)C1", "score": -0.8977603316307068, "best_so_far": 0.09763296693563461}
+{"call": 41026, "smiles": "O=C(NC1CCCCCC1)N1CCCC(c2ccc(F)cc2)C1", "score": -1.298789620399475, "best_so_far": 0.09763296693563461}
+{"call": 41027, "smiles": "CC(C)(O)CNC(=O)N1CCCC(c2ccc(O)cc2)C1", "score": -1.4987895488739014, "best_so_far": 0.09763296693563461}
+{"call": 41028, "smiles": "O=C(Nc1ccccc1Cl)N1CCCC(c2ccc(F)cc2)C1", "score": -0.9854098558425903, "best_so_far": 0.09763296693563461}
+{"call": 41029, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(C2CCCCC2)cc1", "score": -0.7895528674125671, "best_so_far": 0.09763296693563461}
+{"call": 41030, "smiles": "Cc1ccc(N)cc1NC(=O)c1ccc(C2CCCCC2)cc1", "score": -1.093332290649414, "best_so_far": 0.09763296693563461}
+{"call": 41031, "smiles": "Cc1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)c(N)c1", "score": -1.0332177877426147, "best_so_far": 0.09763296693563461}
+{"call": 41032, "smiles": "Nc1cc(F)ccc1NC(=O)c1ccc(C2CCCCC2)cc1", "score": -0.9587056636810303, "best_so_far": 0.09763296693563461}
+{"call": 41033, "smiles": "CC(C)(C)[C@H](NC(=O)c1cccs1)c1cc(Cl)ccc1Cl", "score": -0.8192371726036072, "best_so_far": 0.09763296693563461}
+{"call": 41034, "smiles": "O=C(NCc1cc(F)ccc1Cl)c1ccc2c(c1)CCN2", "score": -0.8022323846817017, "best_so_far": 0.09763296693563461}
+{"call": 41035, "smiles": "CC(C)[C@@H](NC(=O)c1ccccn1)c1cc(Cl)ccc1F", "score": -0.9301286935806274, "best_so_far": 0.09763296693563461}
+{"call": 41036, "smiles": "O=C(N[C@H](CO)c1cc(Br)ccc1F)c1ccc(F)cc1", "score": -0.8969738483428955, "best_so_far": 0.09763296693563461}
+{"call": 41037, "smiles": "O=C(CCc1ccc(F)cc1)NCc1cc(Cl)ccc1O", "score": -1.1965309381484985, "best_so_far": 0.09763296693563461}
+{"call": 41038, "smiles": "C[C@@H](C(=O)NCc1cc(Cl)ccc1Cl)c1ccc(S)cc1", "score": -0.7809357643127441, "best_so_far": 0.09763296693563461}
+{"call": 41039, "smiles": "C[C@H](C(=O)NCc1cc(Cl)ccc1O)c1ccc(O)cc1", "score": -1.079014778137207, "best_so_far": 0.09763296693563461}
+{"call": 41040, "smiles": "O=C(CCc1ccc(O)cc1)NCc1cc(Cl)ccc1Cl", "score": -1.1038188934326172, "best_so_far": 0.09763296693563461}
+{"call": 41041, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(O)cc1O", "score": -1.108473539352417, "best_so_far": 0.09763296693563461}
+{"call": 41042, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(O)cc1O", "score": -1.0422658920288086, "best_so_far": 0.09763296693563461}
+{"call": 41043, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9581679105758667, "best_so_far": 0.09763296693563461}
+{"call": 41044, "smiles": "O=C(N[C@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(O)cc1O", "score": -1.122817039489746, "best_so_far": 0.09763296693563461}
+{"call": 41045, "smiles": "C[C@@H](C(=O)NCc1cc(Cl)ccc1Cl)c1ccc(F)cc1", "score": -0.8764964938163757, "best_so_far": 0.09763296693563461}
+{"call": 41046, "smiles": "Nc1ccc(Cl)cc1CNC(=O)CCc1ccc(F)cc1", "score": -1.063676357269287, "best_so_far": 0.09763296693563461}
+{"call": 41047, "smiles": "O=C(CCc1ccc(O)cc1)NCc1cc(Cl)ccc1Cl", "score": -1.1231770515441895, "best_so_far": 0.09763296693563461}
+{"call": 41048, "smiles": "Cc1ccc(Cl)cc1CNC(=O)CCc1ccc(F)cc1", "score": -1.1271491050720215, "best_so_far": 0.09763296693563461}
+{"call": 41049, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0441910028457642, "best_so_far": 0.09763296693563461}
+{"call": 41050, "smiles": "O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(F)c2)CC1", "score": -0.7286013960838318, "best_so_far": 0.09763296693563461}
+{"call": 41051, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ncccc3C)CC2)cc1", "score": -1.0635313987731934, "best_so_far": 0.09763296693563461}
+{"call": 41052, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8072728514671326, "best_so_far": 0.09763296693563461}
+{"call": 41053, "smiles": "Clc1ccc(CNc2nc(Cl)ccc2-c2ccccc2)cc1", "score": -0.88053297996521, "best_so_far": 0.09763296693563461}
+{"call": 41054, "smiles": "O=C(CNC(=O)C1CCSCC1)NC1CCCCC1", "score": -1.562629222869873, "best_so_far": 0.09763296693563461}
+{"call": 41055, "smiles": "CC[NH+]1CCN(c2ccc(NC(=O)C(C)(C)O)cc2)CC1", "score": -1.5141398906707764, "best_so_far": 0.09763296693563461}
+{"call": 41056, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.6121191382408142, "best_so_far": 0.09763296693563461}
+{"call": 41057, "smiles": "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Br)cc1", "score": -1.272035837173462, "best_so_far": 0.09763296693563461}
+{"call": 41058, "smiles": "Cc1ccccc1NC(=O)CN1CCN(c2ccccc2)CC1", "score": -1.3995261192321777, "best_so_far": 0.09763296693563461}
+{"call": 41059, "smiles": "Cc1ccc(OCC2CCN(C(=O)C(C)(C)C)CC2)cc1", "score": -1.3947739601135254, "best_so_far": 0.09763296693563461}
+{"call": 41060, "smiles": "O=C(C[NH+]1CCc2ccccc2C1)NC[C@@H](O)c1ccccc1", "score": -1.4290910959243774, "best_so_far": 0.09763296693563461}
+{"call": 41061, "smiles": "O=C(Nc1ccc(F)cc1)c1ccccc1", "score": -1.6999067068099976, "best_so_far": 0.09763296693563461}
+{"call": 41062, "smiles": "Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=N)O)c(F)c1", "score": -1.1789408922195435, "best_so_far": 0.09763296693563461}
+{"call": 41063, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0308518409729004, "best_so_far": 0.09763296693563461}
+{"call": 41064, "smiles": "Cn1nc(-c2ccc(Cl)cc2)cc1NCc1ccc(O)cc1", "score": -0.9410316944122314, "best_so_far": 0.09763296693563461}
+{"call": 41065, "smiles": "O=C(c1ccc(F)cc1)N1CCC(S(=O)(=O)c2ccccc2)CC1", "score": -1.0949445962905884, "best_so_far": 0.09763296693563461}
+{"call": 41066, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.4676967859268188, "best_so_far": 0.09763296693563461}
+{"call": 41067, "smiles": "O=C1C(OCc2ccccc2)C(=O)N1c1ccccc1", "score": -1.5764870643615723, "best_so_far": 0.09763296693563461}
+{"call": 41068, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.4720300436019897, "best_so_far": 0.09763296693563461}
+{"call": 41069, "smiles": "C[NH+]1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.2104809284210205, "best_so_far": 0.09763296693563461}
+{"call": 41070, "smiles": "Nc1ccc(CCC(=O)NCc2ccc(F)cc2F)cc1", "score": -1.1406992673873901, "best_so_far": 0.09763296693563461}
+{"call": 41071, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(Cl)cc1", "score": -0.8643363118171692, "best_so_far": 0.09763296693563461}
+{"call": 41072, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1053433418273926, "best_so_far": 0.09763296693563461}
+{"call": 41073, "smiles": "c1ccc([C@@H]2CCC[NH+](Cc3ccc(-c4nn[n-]n4)nc3)C2)cc1", "score": -0.9629812836647034, "best_so_far": 0.09763296693563461}
+{"call": 41074, "smiles": "O=C(Nc1ccccc1O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.1806658506393433, "best_so_far": 0.09763296693563461}
+{"call": 41075, "smiles": "CN1CC[NH+](Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C1", "score": -1.3742650747299194, "best_so_far": 0.09763296693563461}
+{"call": 41076, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1ccc2[nH]ncc2c1", "score": -0.8066319823265076, "best_so_far": 0.09763296693563461}
+{"call": 41077, "smiles": "C[C@@H]1CCCN(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.1499658823013306, "best_so_far": 0.09763296693563461}
+{"call": 41078, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1O", "score": -1.4829449653625488, "best_so_far": 0.09763296693563461}
+{"call": 41079, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.8973687291145325, "best_so_far": 0.09763296693563461}
+{"call": 41080, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.013408899307251, "best_so_far": 0.09763296693563461}
+{"call": 41081, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9294980764389038, "best_so_far": 0.09763296693563461}
+{"call": 41082, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5212225914001465, "best_so_far": 0.09763296693563461}
+{"call": 41083, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6187959313392639, "best_so_far": 0.09763296693563461}
+{"call": 41084, "smiles": "O=C(c1cccc(O)c1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1346386671066284, "best_so_far": 0.09763296693563461}
+{"call": 41085, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0785937309265137, "best_so_far": 0.09763296693563461}
+{"call": 41086, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2008637189865112, "best_so_far": 0.09763296693563461}
+{"call": 41087, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7639430165290833, "best_so_far": 0.09763296693563461}
+{"call": 41088, "smiles": "Cc1ccccc1N1CCC(C(=O)Nc2ccc(Cl)cn2)CC1", "score": -0.846124529838562, "best_so_far": 0.09763296693563461}
+{"call": 41089, "smiles": "C[C@@H]1C[NH+](CCCNC(=O)c2ccc(N)cc2)C[C@@H](C)O1", "score": -1.5142449140548706, "best_so_far": 0.09763296693563461}
+{"call": 41090, "smiles": "Cc1ccc(CNC(=O)c2cc3ccccc3o2)cc1O", "score": -1.239308476448059, "best_so_far": 0.09763296693563461}
+{"call": 41091, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3F)C2)nc1", "score": -0.9390891790390015, "best_so_far": 0.09763296693563461}
+{"call": 41092, "smiles": "Nc1ccc(CNC(=O)c2cc3ccccc3s2)cc1F", "score": -0.911149263381958, "best_so_far": 0.09763296693563461}
+{"call": 41093, "smiles": "Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)ccc1N", "score": -0.9213087558746338, "best_so_far": 0.09763296693563461}
+{"call": 41094, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(C)c(F)c2)CC1", "score": -1.0342073440551758, "best_so_far": 0.09763296693563461}
+{"call": 41095, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]cnc3c2)cc1Br", "score": -0.9473408460617065, "best_so_far": 0.09763296693563461}
+{"call": 41096, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8943439722061157, "best_so_far": 0.09763296693563461}
+{"call": 41097, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CC[NH+](C2CCOCC2)CC1", "score": -1.0483115911483765, "best_so_far": 0.09763296693563461}
+{"call": 41098, "smiles": "C[C@H]1CN(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)CCCO1", "score": -1.4865003824234009, "best_so_far": 0.09763296693563461}
+{"call": 41099, "smiles": "Cc1ccc(NC(=O)NCC2CCCCC2)cn1", "score": -1.623467206954956, "best_so_far": 0.09763296693563461}
+{"call": 41100, "smiles": "Fc1ccc(CC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.276166558265686, "best_so_far": 0.09763296693563461}
+{"call": 41101, "smiles": "O=C(Cc1ccccc1)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -1.2909640073776245, "best_so_far": 0.09763296693563461}
+{"call": 41102, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3N)CC2)cc1", "score": -1.1044620275497437, "best_so_far": 0.09763296693563461}
+{"call": 41103, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.1412317752838135, "best_so_far": 0.09763296693563461}
+{"call": 41104, "smiles": "c1ccc(-c2nc(C[NH+]3CCC[C@@H](c4ccccc4)C3)cs2)cc1", "score": -1.151587963104248, "best_so_far": 0.09763296693563461}
+{"call": 41105, "smiles": "Nc1ccc(CN2CCCC(Cc3ccccc3)C2)cc1F", "score": -1.239479899406433, "best_so_far": 0.09763296693563461}
+{"call": 41106, "smiles": "O=C(c1ccc(Br)cc1O)N1CCC[C@@H](Cc2ccccc2)C1", "score": -1.0236942768096924, "best_so_far": 0.09763296693563461}
+{"call": 41107, "smiles": "Nc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0589033365249634, "best_so_far": 0.09763296693563461}
+{"call": 41108, "smiles": "Nc1ccc(C(=O)NCC2CCC3(CC2)OCCO3)cc1", "score": -1.5545727014541626, "best_so_far": 0.09763296693563461}
+{"call": 41109, "smiles": "Nc1ccc(NC(=O)NCC2CCOCC2)cc1", "score": -1.659498691558838, "best_so_far": 0.09763296693563461}
+{"call": 41110, "smiles": "O=C(CCc1ccc(Br)cc1)NCc1ccc(O)cc1F", "score": -1.3010737895965576, "best_so_far": 0.09763296693563461}
+{"call": 41111, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Br)cc2)C1", "score": -1.2305372953414917, "best_so_far": 0.09763296693563461}
+{"call": 41112, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.887535572052002, "best_so_far": 0.09763296693563461}
+{"call": 41113, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9346728920936584, "best_so_far": 0.09763296693563461}
+{"call": 41114, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9742748737335205, "best_so_far": 0.09763296693563461}
+{"call": 41115, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4947948455810547, "best_so_far": 0.09763296693563461}
+{"call": 41116, "smiles": "O=C(c1ccc2c(c1)CCCCN2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.648743748664856, "best_so_far": 0.09763296693563461}
+{"call": 41117, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.583061695098877, "best_so_far": 0.09763296693563461}
+{"call": 41118, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0641682147979736, "best_so_far": 0.09763296693563461}
+{"call": 41119, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.658170759677887, "best_so_far": 0.09763296693563461}
+{"call": 41120, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3C)CC2)c1", "score": -1.2830519676208496, "best_so_far": 0.09763296693563461}
+{"call": 41121, "smiles": "NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.1451548337936401, "best_so_far": 0.09763296693563461}
+{"call": 41122, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1", "score": -0.9344764351844788, "best_so_far": 0.09763296693563461}
+{"call": 41123, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7067968845367432, "best_so_far": 0.09763296693563461}
+{"call": 41124, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cn1", "score": -0.9153156280517578, "best_so_far": 0.09763296693563461}
+{"call": 41125, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3C)CC2)cc1", "score": -1.0895062685012817, "best_so_far": 0.09763296693563461}
+{"call": 41126, "smiles": "Cc1ccccc1N1CCC(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.013960599899292, "best_so_far": 0.09763296693563461}
+{"call": 41127, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.177604079246521, "best_so_far": 0.09763296693563461}
+{"call": 41128, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.9951385855674744, "best_so_far": 0.09763296693563461}
+{"call": 41129, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0372332334518433, "best_so_far": 0.09763296693563461}
+{"call": 41130, "smiles": "Cn1cc(NC(=O)[C@H]2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.15704345703125, "best_so_far": 0.09763296693563461}
+{"call": 41131, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.7903338074684143, "best_so_far": 0.09763296693563461}
+{"call": 41132, "smiles": "O=C(NCc1ccc(Br)c(F)c1)c1ccc2[nH]ccc2c1", "score": -0.9775410890579224, "best_so_far": 0.09763296693563461}
+{"call": 41133, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(I)c(F)c2)CC1", "score": -0.9136414527893066, "best_so_far": 0.09763296693563461}
+{"call": 41134, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cc2c(o1)CCCC2", "score": -0.9511399865150452, "best_so_far": 0.09763296693563461}
+{"call": 41135, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1ccc2cn[nH]c2c1", "score": -0.9292754530906677, "best_so_far": 0.09763296693563461}
+{"call": 41136, "smiles": "Cc1ccc(C(=O)NCc2ccc3[nH]ccc3c2)cc1C", "score": -1.1157277822494507, "best_so_far": 0.09763296693563461}
+{"call": 41137, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CCc2[nH]ncc2C1", "score": -0.7157123684883118, "best_so_far": 0.09763296693563461}
+{"call": 41138, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1cc2ccccc2[nH]1", "score": -0.8902601599693298, "best_so_far": 0.09763296693563461}
+{"call": 41139, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8022894263267517, "best_so_far": 0.09763296693563461}
+{"call": 41140, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(C)cc3)CC2)CC1", "score": -1.0507855415344238, "best_so_far": 0.09763296693563461}
+{"call": 41141, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(N)cc4)CC3)ccc21", "score": -0.641786515712738, "best_so_far": 0.09763296693563461}
+{"call": 41142, "smiles": "CCCn1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n1", "score": -0.9612066745758057, "best_so_far": 0.09763296693563461}
+{"call": 41143, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(C)cc3)CC2)CC1", "score": -1.0648378133773804, "best_so_far": 0.09763296693563461}
+{"call": 41144, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3884141445159912, "best_so_far": 0.09763296693563461}
+{"call": 41145, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.45682358741760254, "best_so_far": 0.09763296693563461}
+{"call": 41146, "smiles": "Cc1cnc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2n1", "score": -0.31134483218193054, "best_so_far": 0.09763296693563461}
+{"call": 41147, "smiles": "O=CN1CCN(c2ccc(O)cc2)CC1", "score": -1.7171244621276855, "best_so_far": 0.09763296693563461}
+{"call": 41148, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.7836417555809021, "best_so_far": 0.09763296693563461}
+{"call": 41149, "smiles": "O=C(c1ccc2c(c1)CCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7763395309448242, "best_so_far": 0.09763296693563461}
+{"call": 41150, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5165209770202637, "best_so_far": 0.09763296693563461}
+{"call": 41151, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6930575370788574, "best_so_far": 0.09763296693563461}
+{"call": 41152, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5149953365325928, "best_so_far": 0.09763296693563461}
+{"call": 41153, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.5885434746742249, "best_so_far": 0.09763296693563461}
+{"call": 41154, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6089870929718018, "best_so_far": 0.09763296693563461}
+{"call": 41155, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.512077808380127, "best_so_far": 0.09763296693563461}
+{"call": 41156, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2219953536987305, "best_so_far": 0.09763296693563461}
+{"call": 41157, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.034313440322876, "best_so_far": 0.09763296693563461}
+{"call": 41158, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0797336101531982, "best_so_far": 0.09763296693563461}
+{"call": 41159, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8433927893638611, "best_so_far": 0.09763296693563461}
+{"call": 41160, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8237550258636475, "best_so_far": 0.09763296693563461}
+{"call": 41161, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6530365943908691, "best_so_far": 0.09763296693563461}
+{"call": 41162, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5330572128295898, "best_so_far": 0.09763296693563461}
+{"call": 41163, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3494895398616791, "best_so_far": 0.09763296693563461}
+{"call": 41164, "smiles": "Cc1ccc(CNC(=O)[C@H]2CC[C@@H]3CCC[NH+]3C2)cc1Br", "score": -0.870996356010437, "best_so_far": 0.09763296693563461}
+{"call": 41165, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CCn2ccnc2C1", "score": -0.934210479259491, "best_so_far": 0.09763296693563461}
+{"call": 41166, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8037267327308655, "best_so_far": 0.09763296693563461}
+{"call": 41167, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.8332631587982178, "best_so_far": 0.09763296693563461}
+{"call": 41168, "smiles": "Cn1ccnc1NC(=O)N1CCC[C@H]1c1ccc(F)cc1", "score": -1.018198847770691, "best_so_far": 0.09763296693563461}
+{"call": 41169, "smiles": "Cc1ccc([C@@H]2CCCN2C(=O)Nc2conc2C)cc1", "score": -1.1227763891220093, "best_so_far": 0.09763296693563461}
+{"call": 41170, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.1866436004638672, "best_so_far": 0.09763296693563461}
+{"call": 41171, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.7343201637268066, "best_so_far": 0.09763296693563461}
+{"call": 41172, "smiles": "Cc1ccc(CNC(=O)N2CC[NH+]3CCC[C@@H]3C2)cc1Cl", "score": -0.8759711384773254, "best_so_far": 0.09763296693563461}
+{"call": 41173, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.9144030213356018, "best_so_far": 0.09763296693563461}
+{"call": 41174, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7439475655555725, "best_so_far": 0.09763296693563461}
+{"call": 41175, "smiles": "Cc1ccc(CNC(=O)N2CC[NH+]3CCC[C@@H]3C2)cc1F", "score": -0.9789941906929016, "best_so_far": 0.09763296693563461}
+{"call": 41176, "smiles": "O=C(c1ccncc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9481024742126465, "best_so_far": 0.09763296693563461}
+{"call": 41177, "smiles": "Cc1ccc(CNc2cc(Br)ccc2C2CCCCC2)cc1", "score": -1.0107873678207397, "best_so_far": 0.09763296693563461}
+{"call": 41178, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2ccccc2Br)CC1", "score": -0.9406560063362122, "best_so_far": 0.09763296693563461}
+{"call": 41179, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2895169258117676, "best_so_far": 0.09763296693563461}
+{"call": 41180, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4898790121078491, "best_so_far": 0.09763296693563461}
+{"call": 41181, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1cccc(Br)c1", "score": -1.2285912036895752, "best_so_far": 0.09763296693563461}
+{"call": 41182, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)on1", "score": -1.1828516721725464, "best_so_far": 0.09763296693563461}
+{"call": 41183, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.953342080116272, "best_so_far": 0.09763296693563461}
+{"call": 41184, "smiles": "C[NH+]1CCC(CNC(=O)c2ccc3c(c2)CCCC3)CC1", "score": -1.1785832643508911, "best_so_far": 0.09763296693563461}
+{"call": 41185, "smiles": "O=C(Cc1ccc(F)cc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.415551781654358, "best_so_far": 0.09763296693563461}
+{"call": 41186, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.1142288446426392, "best_so_far": 0.09763296693563461}
+{"call": 41187, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.073418140411377, "best_so_far": 0.09763296693563461}
+{"call": 41188, "smiles": "Cc1cccc(OCC(=O)N[C@@H]2C[C@H]2C2CCOCC2)c1", "score": -1.5331772565841675, "best_so_far": 0.09763296693563461}
+{"call": 41189, "smiles": "O=C(c1ccc(O)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.663999080657959, "best_so_far": 0.09763296693563461}
+{"call": 41190, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9675792455673218, "best_so_far": 0.09763296693563461}
+{"call": 41191, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)no1", "score": -1.1301194429397583, "best_so_far": 0.09763296693563461}
+{"call": 41192, "smiles": "COc1ccc(C(=O)NC2CCC(S(C)(=O)=O)CC2)cc1", "score": -1.455300211906433, "best_so_far": 0.09763296693563461}
+{"call": 41193, "smiles": "C[C@H]1CN(C(=O)N[C@H]2CCCC[C@H]2O)CC[C@@H]1c1ccccc1", "score": -1.095216989517212, "best_so_far": 0.09763296693563461}
+{"call": 41194, "smiles": "Cc1cc(O)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.3441237211227417, "best_so_far": 0.09763296693563461}
+{"call": 41195, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -1.3540277481079102, "best_so_far": 0.09763296693563461}
+{"call": 41196, "smiles": "O=C(Nc1cccc2[nH]ncc12)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8990045785903931, "best_so_far": 0.09763296693563461}
+{"call": 41197, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(O)c4ccccc34)CC2)cc1", "score": -0.7710772752761841, "best_so_far": 0.09763296693563461}
+{"call": 41198, "smiles": "CCc1ccc(C(=O)Nc2ccc3c(c2)CC(C)O3)cc1", "score": -1.2489099502563477, "best_so_far": 0.09763296693563461}
+{"call": 41199, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccccc2)C(=O)C1", "score": -1.4678876399993896, "best_so_far": 0.09763296693563461}
+{"call": 41200, "smiles": "C[NH+]1CCC2(CC[C@H](C[NH+]3CCOC[C@H]3c3cccc(F)c3)C2)CC1", "score": -1.210547924041748, "best_so_far": 0.09763296693563461}
+{"call": 41201, "smiles": "O=C(NCCc1ccccc1)N1CCCO[C@H](C2CCCC2)C1", "score": -1.5171654224395752, "best_so_far": 0.09763296693563461}
+{"call": 41202, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCN(C(=O)C(C)C)C2)ns1", "score": -0.9440943598747253, "best_so_far": 0.09763296693563461}
+{"call": 41203, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9713120460510254, "best_so_far": 0.09763296693563461}
+{"call": 41204, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.6179072856903076, "best_so_far": 0.09763296693563461}
+{"call": 41205, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)[nH]1", "score": -1.3194156885147095, "best_so_far": 0.09763296693563461}
+{"call": 41206, "smiles": "Cc1nnc(NC(=O)Cc2ccc(-c3nn[n-]n3)cc2)s1", "score": -0.820586085319519, "best_so_far": 0.09763296693563461}
+{"call": 41207, "smiles": "O=C(C[C@H]1CCCO1)Nc1nnc(-c2ccc(F)cc2)s1", "score": -1.0682401657104492, "best_so_far": 0.09763296693563461}
+{"call": 41208, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)cc1C", "score": -0.5669496059417725, "best_so_far": 0.09763296693563461}
+{"call": 41209, "smiles": "C[C@@H]1CN(C(=O)c2cc3ccccc3nc2C2CCCCC2)C[C@@H](C)O1", "score": -0.7081034183502197, "best_so_far": 0.09763296693563461}
+{"call": 41210, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5154998898506165, "best_so_far": 0.09763296693563461}
+{"call": 41211, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4147057831287384, "best_so_far": 0.09763296693563461}
+{"call": 41212, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0667154788970947, "best_so_far": 0.09763296693563461}
+{"call": 41213, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0652133226394653, "best_so_far": 0.09763296693563461}
+{"call": 41214, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(N)cc2)CC1", "score": -1.0847972631454468, "best_so_far": 0.09763296693563461}
+{"call": 41215, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.0149106979370117, "best_so_far": 0.09763296693563461}
+{"call": 41216, "smiles": "Cc1ccc([C@H]2CCC[C@H]2NC(=O)c2cc(C)[nH]n2)cc1", "score": -1.0467298030853271, "best_so_far": 0.09763296693563461}
+{"call": 41217, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(O)cc1", "score": -1.5210696458816528, "best_so_far": 0.09763296693563461}
+{"call": 41218, "smiles": "COc1ccc(CNC(=O)c2ccc(Cl)s2)cc1", "score": -1.4482578039169312, "best_so_far": 0.09763296693563461}
+{"call": 41219, "smiles": "CC(C)(O)Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1", "score": -1.4193017482757568, "best_so_far": 0.09763296693563461}
+{"call": 41220, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9561060667037964, "best_so_far": 0.09763296693563461}
+{"call": 41221, "smiles": "O=CNc1ccc(-c2nn[n-]n2)cc1", "score": -1.724147915840149, "best_so_far": 0.09763296693563461}
+{"call": 41222, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9792194962501526, "best_so_far": 0.09763296693563461}
+{"call": 41223, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8877365589141846, "best_so_far": 0.09763296693563461}
+{"call": 41224, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(C)n1", "score": -1.100565791130066, "best_so_far": 0.09763296693563461}
+{"call": 41225, "smiles": "CC1(C)CC(NC(=O)N2CCC([NH+]3CCOCC3)CC2)C1", "score": -1.4394021034240723, "best_so_far": 0.09763296693563461}
+{"call": 41226, "smiles": "[NH3+][C@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.002228856086731, "best_so_far": 0.09763296693563461}
+{"call": 41227, "smiles": "CS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1", "score": -1.1599431037902832, "best_so_far": 0.09763296693563461}
+{"call": 41228, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.27696678042411804, "best_so_far": 0.09763296693563461}
+{"call": 41229, "smiles": "Cc1nn(C)cc1C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.7032354474067688, "best_so_far": 0.09763296693563461}
+{"call": 41230, "smiles": "O=C(Nc1ccccc1Cl)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9977114796638489, "best_so_far": 0.09763296693563461}
+{"call": 41231, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -1.0450167655944824, "best_so_far": 0.09763296693563461}
+{"call": 41232, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3O)CC2)cc1", "score": -1.1881316900253296, "best_so_far": 0.09763296693563461}
+{"call": 41233, "smiles": "Cc1cc(O)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.2111812829971313, "best_so_far": 0.09763296693563461}
+{"call": 41234, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.981085479259491, "best_so_far": 0.09763296693563461}
+{"call": 41235, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.0407370328903198, "best_so_far": 0.09763296693563461}
+{"call": 41236, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1C[C@H](c2ccc(F)cc2)C1", "score": -1.111973762512207, "best_so_far": 0.09763296693563461}
+{"call": 41237, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.1197611093521118, "best_so_far": 0.09763296693563461}
+{"call": 41238, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8103026151657104, "best_so_far": 0.09763296693563461}
+{"call": 41239, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1253191232681274, "best_so_far": 0.09763296693563461}
+{"call": 41240, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.0214362144470215, "best_so_far": 0.09763296693563461}
+{"call": 41241, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0154255628585815, "best_so_far": 0.09763296693563461}
+{"call": 41242, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9390711188316345, "best_so_far": 0.09763296693563461}
+{"call": 41243, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.134674072265625, "best_so_far": 0.09763296693563461}
+{"call": 41244, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1N", "score": -0.5009574294090271, "best_so_far": 0.09763296693563461}
+{"call": 41245, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3799969255924225, "best_so_far": 0.09763296693563461}
+{"call": 41246, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.6894274353981018, "best_so_far": 0.09763296693563461}
+{"call": 41247, "smiles": "Cc1c(C(=O)N2CC(C)OC(C)C2)cnn1-c1ccc(Br)c(Cl)c1", "score": -0.2557078003883362, "best_so_far": 0.09763296693563461}
+{"call": 41248, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.4948836863040924, "best_so_far": 0.09763296693563461}
+{"call": 41249, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)nc(C)n1", "score": -0.3482533395290375, "best_so_far": 0.09763296693563461}
+{"call": 41250, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Br", "score": -0.39416036009788513, "best_so_far": 0.09763296693563461}
+{"call": 41251, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1Cl", "score": -0.33309704065322876, "best_so_far": 0.09763296693563461}
+{"call": 41252, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1", "score": -0.4491545259952545, "best_so_far": 0.09763296693563461}
+{"call": 41253, "smiles": "Cc1cc(F)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.5183557271957397, "best_so_far": 0.09763296693563461}
+{"call": 41254, "smiles": "Cc1cc(C(=O)N2CCN(c3cc(F)cc(F)c3)CC2)ccc1F", "score": -0.505889892578125, "best_so_far": 0.09763296693563461}
+{"call": 41255, "smiles": "O=C(c1cc(F)cc(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4585033357143402, "best_so_far": 0.09763296693563461}
+{"call": 41256, "smiles": "[NH3+]c1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0350528955459595, "best_so_far": 0.09763296693563461}
+{"call": 41257, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0248600244522095, "best_so_far": 0.09763296693563461}
+{"call": 41258, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.973910391330719, "best_so_far": 0.09763296693563461}
+{"call": 41259, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "score": -1.0920881032943726, "best_so_far": 0.09763296693563461}
+{"call": 41260, "smiles": "C[C@@H]1CN(C(=O)c2cccnc2NC2CCC2)C[C@@H](C)O1", "score": -1.1088517904281616, "best_so_far": 0.09763296693563461}
+{"call": 41261, "smiles": "C[C@@H]1CN(C(=O)C[C@H](C)C(=O)NC2CCCCC2)C[C@@H](C)O1", "score": -1.2827394008636475, "best_so_far": 0.09763296693563461}
+{"call": 41262, "smiles": "C[C@@H]1CN(C(=O)[C@H]2CCN(CC3CC3)C2=O)C[C@@H](C)O1", "score": -1.25758957862854, "best_so_far": 0.09763296693563461}
+{"call": 41263, "smiles": "C[C@@H]1CN(C(=O)N2CCC(c3ccc(Cl)cc3F)CC2)C[C@@H](C)O1", "score": -0.5991263389587402, "best_so_far": 0.09763296693563461}
+{"call": 41264, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.4947329759597778, "best_so_far": 0.09763296693563461}
+{"call": 41265, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0695077180862427, "best_so_far": 0.09763296693563461}
+{"call": 41266, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3411188125610352, "best_so_far": 0.09763296693563461}
+{"call": 41267, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)on1", "score": -1.0812127590179443, "best_so_far": 0.09763296693563461}
+{"call": 41268, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7102000117301941, "best_so_far": 0.09763296693563461}
+{"call": 41269, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8914242386817932, "best_so_far": 0.09763296693563461}
+{"call": 41270, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "score": -0.986356258392334, "best_so_far": 0.09763296693563461}
+{"call": 41271, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "score": -1.0761921405792236, "best_so_far": 0.09763296693563461}
+{"call": 41272, "smiles": "Cc1c(C(=O)N2CC(C)OC(C)C2)cnn1-c1ccc(F)c(F)c1", "score": -0.40502700209617615, "best_so_far": 0.09763296693563461}
+{"call": 41273, "smiles": "Cc1nn(-c2ccc(F)c(F)c2)cc1C(=O)N1CC(C)OC(C)C1", "score": -0.4092809557914734, "best_so_far": 0.09763296693563461}
+{"call": 41274, "smiles": "Cc1c(C(=O)N2CC(C)OC(C)C2)cnn1-c1ccc(Cl)c(Cl)c1", "score": -0.27350127696990967, "best_so_far": 0.09763296693563461}
+{"call": 41275, "smiles": "Cc1c(C(=O)N2CC(C)OC(C)C2)cnn1-c1ccc(F)c(F)c1", "score": -0.3774015009403229, "best_so_far": 0.09763296693563461}
+{"call": 41276, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4793437421321869, "best_so_far": 0.09763296693563461}
+{"call": 41277, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4735720753669739, "best_so_far": 0.09763296693563461}
+{"call": 41278, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.43081483244895935, "best_so_far": 0.09763296693563461}
+{"call": 41279, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.43906286358833313, "best_so_far": 0.09763296693563461}
+{"call": 41280, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4100264608860016, "best_so_far": 0.09763296693563461}
+{"call": 41281, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1N", "score": -0.4983140826225281, "best_so_far": 0.09763296693563461}
+{"call": 41282, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.34642961621284485, "best_so_far": 0.09763296693563461}
+{"call": 41283, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1C", "score": -0.46902698278427124, "best_so_far": 0.09763296693563461}
+{"call": 41284, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1Cl", "score": -0.30755916237831116, "best_so_far": 0.09763296693563461}
+{"call": 41285, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1C", "score": -0.3992474675178528, "best_so_far": 0.09763296693563461}
+{"call": 41286, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)ccc1F", "score": -0.4025357663631439, "best_so_far": 0.09763296693563461}
+{"call": 41287, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4131476581096649, "best_so_far": 0.09763296693563461}
+{"call": 41288, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5191730260848999, "best_so_far": 0.09763296693563461}
+{"call": 41289, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1Cl", "score": -0.2957307696342468, "best_so_far": 0.09763296693563461}
+{"call": 41290, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5765608549118042, "best_so_far": 0.09763296693563461}
+{"call": 41291, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.5631097555160522, "best_so_far": 0.09763296693563461}
+{"call": 41292, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3cc(C)nc(C)n3)CC2)c1", "score": -0.47295117378234863, "best_so_far": 0.09763296693563461}
+{"call": 41293, "smiles": "Cc1cc(N2CCN(C(=O)c3cc(N)cc(Cl)c3)CC2)nc(C)n1", "score": -0.25915029644966125, "best_so_far": 0.09763296693563461}
+{"call": 41294, "smiles": "O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.45078349113464355, "best_so_far": 0.09763296693563461}
+{"call": 41295, "smiles": "Cc1cc(Cl)cc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)c1", "score": -0.47753942012786865, "best_so_far": 0.09763296693563461}
+{"call": 41296, "smiles": "Cc1cc(N)cc(C(=O)N2CCN(c3ccc(C)c(F)c3)CC2)c1", "score": -0.6040384769439697, "best_so_far": 0.09763296693563461}
+{"call": 41297, "smiles": "O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4443660378456116, "best_so_far": 0.09763296693563461}
+{"call": 41298, "smiles": "Cc1cc(O)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.7328494787216187, "best_so_far": 0.09763296693563461}
+{"call": 41299, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)c1", "score": -0.5826762914657593, "best_so_far": 0.09763296693563461}
+{"call": 41300, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5920261740684509, "best_so_far": 0.09763296693563461}
+{"call": 41301, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)ccc1Cl", "score": -0.5801637768745422, "best_so_far": 0.09763296693563461}
+{"call": 41302, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.4997643232345581, "best_so_far": 0.09763296693563461}
+{"call": 41303, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)ccc1F", "score": -0.5492996573448181, "best_so_far": 0.09763296693563461}
+{"call": 41304, "smiles": "Fc1ccc(OCCc2nc(-c3ccc(F)cc3)no2)cc1", "score": -1.1898858547210693, "best_so_far": 0.09763296693563461}
+{"call": 41305, "smiles": "O=C(NCc1ccco1)[C@H]1C[C@H]1c1ccccc1", "score": -1.6343995332717896, "best_so_far": 0.09763296693563461}
+{"call": 41306, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.1337884664535522, "best_so_far": 0.09763296693563461}
+{"call": 41307, "smiles": "CC(C)[NH+]1CCC(C)(NC(=O)c2ccc(F)cc2O)CC1", "score": -1.1101570129394531, "best_so_far": 0.09763296693563461}
+{"call": 41308, "smiles": "Cc1cccc(N2CC[C@@H](NC(=O)c3ccc(C)o3)C2)c1", "score": -1.324580430984497, "best_so_far": 0.09763296693563461}
+{"call": 41309, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.5045850276947021, "best_so_far": 0.09763296693563461}
+{"call": 41310, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2523341178894043, "best_so_far": 0.09763296693563461}
+{"call": 41311, "smiles": "C[NH+]1CC[C@]2(CCCN(C(=O)NCc3ccccc3)C2)C1", "score": -1.5586258172988892, "best_so_far": 0.09763296693563461}
+{"call": 41312, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCO[C@@H]2c2ccccc2)c(C)c1", "score": -1.1735014915466309, "best_so_far": 0.09763296693563461}
+{"call": 41313, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)on1", "score": -1.0430192947387695, "best_so_far": 0.09763296693563461}
+{"call": 41314, "smiles": "O=C(Nc1ccc(-c2nn[nH]n2)cc1)C(=O)N1CCCCC1", "score": -1.0753518342971802, "best_so_far": 0.09763296693563461}
+{"call": 41315, "smiles": "Clc1ccc(COc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1499634981155396, "best_so_far": 0.09763296693563461}
+{"call": 41316, "smiles": "Cc1cc(Cl)ccc1NC1CCN(C(=O)c2ccccc2)CC1", "score": -1.0938975811004639, "best_so_far": 0.09763296693563461}
+{"call": 41317, "smiles": "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.112059473991394, "best_so_far": 0.09763296693563461}
+{"call": 41318, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.1337993144989014, "best_so_far": 0.09763296693563461}
+{"call": 41319, "smiles": "O=C(NCCc1ccc(F)c(F)c1)c1cc(Cl)ccc1S", "score": -0.826789140701294, "best_so_far": 0.09763296693563461}
+{"call": 41320, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.1940191984176636, "best_so_far": 0.09763296693563461}
+{"call": 41321, "smiles": "CC[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(OC)cc2)CC1", "score": -1.1500790119171143, "best_so_far": 0.09763296693563461}
+{"call": 41322, "smiles": "c1ccc(CN2CCC(C3=NN=C3c3ccccc3)CC2)cc1", "score": -1.41374933719635, "best_so_far": 0.09763296693563461}
+{"call": 41323, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.298511266708374, "best_so_far": 0.09763296693563461}
+{"call": 41324, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2150174379348755, "best_so_far": 0.09763296693563461}
+{"call": 41325, "smiles": "CC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1", "score": -1.4743047952651978, "best_so_far": 0.09763296693563461}
+{"call": 41326, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.39434918761253357, "best_so_far": 0.09763296693563461}
+{"call": 41327, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCO[C@H]2c2ccc(Br)cc2)C1", "score": -1.1221096515655518, "best_so_far": 0.09763296693563461}
+{"call": 41328, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3637440204620361, "best_so_far": 0.09763296693563461}
+{"call": 41329, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9675838947296143, "best_so_far": 0.09763296693563461}
+{"call": 41330, "smiles": "Cc1cc(NC(=O)[C@H]2CCC[C@@H]2c2ccc(Br)cc2)no1", "score": -1.0395464897155762, "best_so_far": 0.09763296693563461}
+{"call": 41331, "smiles": "Cc1ccc2cc(C(=O)NCc3cccc(Br)c3)[nH]c2c1", "score": -1.0132678747177124, "best_so_far": 0.09763296693563461}
+{"call": 41332, "smiles": "CC(C)c1ccc(C(=O)N[C@@H]2CC(=O)N(C)C2)c(Cl)c1", "score": -0.822197437286377, "best_so_far": 0.09763296693563461}
+{"call": 41333, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9559330940246582, "best_so_far": 0.09763296693563461}
+{"call": 41334, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCOC[C@H]1c1ccccc1", "score": -1.1743850708007812, "best_so_far": 0.09763296693563461}
+{"call": 41335, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9360197186470032, "best_so_far": 0.09763296693563461}
+{"call": 41336, "smiles": "Cc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1", "score": -1.0219849348068237, "best_so_far": 0.09763296693563461}
+{"call": 41337, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Br)c1", "score": -1.0029078722000122, "best_so_far": 0.09763296693563461}
+{"call": 41338, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.461527019739151, "best_so_far": 0.09763296693563461}
+{"call": 41339, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.8254963755607605, "best_so_far": 0.09763296693563461}
+{"call": 41340, "smiles": "CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1", "score": -1.1662472486495972, "best_so_far": 0.09763296693563461}
+{"call": 41341, "smiles": "CC(C)N1CCC(NCc2ccc3c(c2)OCCCO3)CC1", "score": -1.1980141401290894, "best_so_far": 0.09763296693563461}
+{"call": 41342, "smiles": "Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(C)C)c(O)c1", "score": -0.9147167205810547, "best_so_far": 0.09763296693563461}
+{"call": 41343, "smiles": "CC(C)[C@H]1CCCN(C(=O)N[C@H]2CCS(=O)(=O)C2)C1", "score": -1.4290062189102173, "best_so_far": 0.09763296693563461}
+{"call": 41344, "smiles": "Cc1ccc(CCNC(=O)c2ccc(N)cc2F)cc1Br", "score": -0.774470329284668, "best_so_far": 0.09763296693563461}
+{"call": 41345, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)c(Br)c2)c(O)c1", "score": -0.9104410409927368, "best_so_far": 0.09763296693563461}
+{"call": 41346, "smiles": "CC1(C)CC[C@H](C(=O)NCc2ccc(Br)c(O)c2)C1", "score": -1.2037627696990967, "best_so_far": 0.09763296693563461}
+{"call": 41347, "smiles": "C[C@H]1CCCC[C@H]1c1ccccc1", "score": -1.7988064289093018, "best_so_far": 0.09763296693563461}
+{"call": 41348, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCO[C@@H](c2ccc(O)cc2)C1", "score": -1.1994051933288574, "best_so_far": 0.09763296693563461}
+{"call": 41349, "smiles": "COc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.6825190782546997, "best_so_far": 0.09763296693563461}
+{"call": 41350, "smiles": "O=C(c1ccccc1)N1CCC[C@@H](Oc2ccc(F)cc2F)C1", "score": -1.0871400833129883, "best_so_far": 0.09763296693563461}
+{"call": 41351, "smiles": "O=C(Nc1ccc(F)cn1)C1CC(c2ccc(F)cc2)C1", "score": -1.0041189193725586, "best_so_far": 0.09763296693563461}
+{"call": 41352, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)[C@@H]1CC12CCCC2", "score": -1.0745936632156372, "best_so_far": 0.09763296693563461}
+{"call": 41353, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9519747495651245, "best_so_far": 0.09763296693563461}
+{"call": 41354, "smiles": "Cn1cc(C(=O)NCC2CCCCC2)c2cc(F)ccc21", "score": -0.9386230707168579, "best_so_far": 0.09763296693563461}
+{"call": 41355, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9435081481933594, "best_so_far": 0.09763296693563461}
+{"call": 41356, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(I)cc2)CC1", "score": -1.0179702043533325, "best_so_far": 0.09763296693563461}
+{"call": 41357, "smiles": "O=C(NC[C@@H](O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1", "score": -0.9555025100708008, "best_so_far": 0.09763296693563461}
+{"call": 41358, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0345017910003662, "best_so_far": 0.09763296693563461}
+{"call": 41359, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2794981002807617, "best_so_far": 0.09763296693563461}
+{"call": 41360, "smiles": "Cc1ccc(N2CCC(NCc3ccc(F)cc3)CC2)cc1", "score": -1.3524011373519897, "best_so_far": 0.09763296693563461}
+{"call": 41361, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.6733968257904053, "best_so_far": 0.09763296693563461}
+{"call": 41362, "smiles": "C[S+]([O-])CCCC(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.5191608667373657, "best_so_far": 0.09763296693563461}
+{"call": 41363, "smiles": "Nn1nc(-c2ccc(Br)cc2)nc1SCc1ccc(F)cc1", "score": -0.6447493433952332, "best_so_far": 0.09763296693563461}
+{"call": 41364, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9492865204811096, "best_so_far": 0.09763296693563461}
+{"call": 41365, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.1945123672485352, "best_so_far": 0.09763296693563461}
+{"call": 41366, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0147762298583984, "best_so_far": 0.09763296693563461}
+{"call": 41367, "smiles": "Cc1cc(I)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -0.9849269390106201, "best_so_far": 0.09763296693563461}
+{"call": 41368, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4n3)CC2)cc1", "score": -0.5688193440437317, "best_so_far": 0.09763296693563461}
+{"call": 41369, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3455122411251068, "best_so_far": 0.09763296693563461}
+{"call": 41370, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.7308639883995056, "best_so_far": 0.09763296693563461}
+{"call": 41371, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9390597939491272, "best_so_far": 0.09763296693563461}
+{"call": 41372, "smiles": "Nc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.1866769790649414, "best_so_far": 0.09763296693563461}
+{"call": 41373, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(Cl)cc3)nc2)cc1", "score": -1.2371774911880493, "best_so_far": 0.09763296693563461}
+{"call": 41374, "smiles": "Cc1ccc(N2CCC([NH2+]Cc3ccc(F)cc3)CC2)cc1", "score": -1.2573281526565552, "best_so_far": 0.09763296693563461}
+{"call": 41375, "smiles": "Oc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.266963243484497, "best_so_far": 0.09763296693563461}
+{"call": 41376, "smiles": "Cc1ccc(O)cc1C(=O)NCCc1ccc(F)c(F)c1", "score": -0.9941228628158569, "best_so_far": 0.09763296693563461}
+{"call": 41377, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)c(F)c2)c(C)c1", "score": -1.018628716468811, "best_so_far": 0.09763296693563461}
+{"call": 41378, "smiles": "Cc1cc(F)ccc1C(=O)NCCc1ccc(F)c(F)c1", "score": -0.8778660893440247, "best_so_far": 0.09763296693563461}
+{"call": 41379, "smiles": "C[C@@H]1COCCN(C(=O)NCCc2ccc(F)c(Br)c2)C1", "score": -1.1199537515640259, "best_so_far": 0.09763296693563461}
+{"call": 41380, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8669294118881226, "best_so_far": 0.09763296693563461}
+{"call": 41381, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0503119230270386, "best_so_far": 0.09763296693563461}
+{"call": 41382, "smiles": "CS(=O)(=O)c1ccc(N2CC[NH+](Cc3ccc(F)cc3)CC2)o1", "score": -1.2390613555908203, "best_so_far": 0.09763296693563461}
+{"call": 41383, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9538423418998718, "best_so_far": 0.09763296693563461}
+{"call": 41384, "smiles": "O=C(NCCc1ccc(F)c(Br)c1)c1ccc(Cl)cc1Cl", "score": -0.6827507615089417, "best_so_far": 0.09763296693563461}
+{"call": 41385, "smiles": "Cc1cc(C(=O)NCC[NH+]2CCCO[C@H](C)C2)ccc1Br", "score": -1.3653517961502075, "best_so_far": 0.09763296693563461}
+{"call": 41386, "smiles": "O=C(N[C@H]1CCOC1)c1ccn(-c2ccc(Cl)c(Cl)c2)n1", "score": -0.8614510893821716, "best_so_far": 0.09763296693563461}
+{"call": 41387, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)c(F)c2)c(F)c1", "score": -0.886580228805542, "best_so_far": 0.09763296693563461}
+{"call": 41388, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2F)C[C@H]1C", "score": -0.657910168170929, "best_so_far": 0.09763296693563461}
+{"call": 41389, "smiles": "Cc1ccc(-c2nc(C)c(C(=O)NC(C)C)c(O)n2)cc1", "score": -0.7015541195869446, "best_so_far": 0.09763296693563461}
+{"call": 41390, "smiles": "Cc1cc(Br)c(C(C)C)cc1NC(=O)c1ccc(O)cc1", "score": -0.7870625257492065, "best_so_far": 0.09763296693563461}
+{"call": 41391, "smiles": "CC(C)N1CC[C@@H](NC(=O)c2ccc(Cl)c(F)c2)C1=O", "score": -0.6494903564453125, "best_so_far": 0.09763296693563461}
+{"call": 41392, "smiles": "Cc1oc2ccc(Br)cc2c1C(=O)NC[C@H]1CCCCO1", "score": -1.083631157875061, "best_so_far": 0.09763296693563461}
+{"call": 41393, "smiles": "Cn1cc(CNC(=O)[C@H]2CCCCO2)c2cc(Br)ccc21", "score": -0.9421756863594055, "best_so_far": 0.09763296693563461}
+{"call": 41394, "smiles": "Cn1cc(CNC(=O)[C@@H]2CCCCO2)c2cc(Br)ccc21", "score": -1.0346630811691284, "best_so_far": 0.09763296693563461}
+{"call": 41395, "smiles": "Cc1c(CNC(=O)[C@H]2CCCC[NH2+]2)oc2cc(Br)ccc12", "score": -0.9556112289428711, "best_so_far": 0.09763296693563461}
+{"call": 41396, "smiles": "O=C(Nc1ccccc1N1CCC(O)CC1)c1ccccc1Cl", "score": -0.9983120560646057, "best_so_far": 0.09763296693563461}
+{"call": 41397, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.8912885785102844, "best_so_far": 0.09763296693563461}
+{"call": 41398, "smiles": "Cc1ccc(N)c(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c1", "score": -1.047109603881836, "best_so_far": 0.09763296693563461}
+{"call": 41399, "smiles": "CC1CCN(c2ccccc2C(=O)Nc2ncccc2Cl)CC1", "score": -0.7885239720344543, "best_so_far": 0.09763296693563461}
+{"call": 41400, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.8095769286155701, "best_so_far": 0.09763296693563461}
+{"call": 41401, "smiles": "O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.1335964798927307, "best_so_far": 0.09763296693563461}
+{"call": 41402, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6670776009559631, "best_so_far": 0.09763296693563461}
+{"call": 41403, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7085673213005066, "best_so_far": 0.09763296693563461}
+{"call": 41404, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4ccccc34)CC2)cc1", "score": -0.7295686602592468, "best_so_far": 0.09763296693563461}
+{"call": 41405, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5909391045570374, "best_so_far": 0.09763296693563461}
+{"call": 41406, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8284891247749329, "best_so_far": 0.09763296693563461}
+{"call": 41407, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.917045533657074, "best_so_far": 0.09763296693563461}
+{"call": 41408, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(C(C)C)C2=O)cc1F", "score": -0.8499785661697388, "best_so_far": 0.09763296693563461}
+{"call": 41409, "smiles": "Cc1cc(C(=O)Nc2ccc(C(C)C)cc2C)ccc1I", "score": -0.699458658695221, "best_so_far": 0.09763296693563461}
+{"call": 41410, "smiles": "CC(C)c1ccc(Br)c(NC(=O)c2ccc(F)c(F)c2)c1", "score": -0.6110039353370667, "best_so_far": 0.09763296693563461}
+{"call": 41411, "smiles": "CC(C)c1ccc(O)c(NC(=O)c2ccc(F)c(F)c2)c1", "score": -0.7592718601226807, "best_so_far": 0.09763296693563461}
+{"call": 41412, "smiles": "CC(C)[C@@H]1CN(C(=O)Nc2ccc(Br)cc2O)C[C@H](C)O1", "score": -0.949826717376709, "best_so_far": 0.09763296693563461}
+{"call": 41413, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(F)cc2Cl)C[C@@H]1C", "score": -0.6022863388061523, "best_so_far": 0.09763296693563461}
+{"call": 41414, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(F)cc2Cl)C[C@@H]1C", "score": -0.6042829751968384, "best_so_far": 0.09763296693563461}
+{"call": 41415, "smiles": "Cc1ccc(NC(=O)N2CCC(O)(C(C)C)CC2)c(C)c1", "score": -1.1975204944610596, "best_so_far": 0.09763296693563461}
+{"call": 41416, "smiles": "O=C(NCCc1ccc(F)c(F)c1)c1ccc(F)cc1F", "score": -0.8786653876304626, "best_so_far": 0.09763296693563461}
+{"call": 41417, "smiles": "Cc1ccc(C(=O)NCCc2ccc(Cl)c(F)c2)c(Br)c1", "score": -0.8182128071784973, "best_so_far": 0.09763296693563461}
+{"call": 41418, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)c(Br)c2)c(O)c1", "score": -0.9085142016410828, "best_so_far": 0.09763296693563461}
+{"call": 41419, "smiles": "O=C(NCCc1ccc(O)c(F)c1)c1ccc(F)cc1Cl", "score": -0.9568087458610535, "best_so_far": 0.09763296693563461}
+{"call": 41420, "smiles": "CC(C)NC(=O)[C@H]1CCC(=O)N(c2ccc(Br)cc2)C1", "score": -0.9432823061943054, "best_so_far": 0.09763296693563461}
+{"call": 41421, "smiles": "Cc1nnc(-c2ccc(F)cc2)c(C)c1C(=O)NC(C)C", "score": -0.5629574656486511, "best_so_far": 0.09763296693563461}
+{"call": 41422, "smiles": "Cc1ccc(-c2nc(N)c(C(=O)NC(C)C)c(Cl)n2)cc1", "score": -0.4873392879962921, "best_so_far": 0.09763296693563461}
+{"call": 41423, "smiles": "Cc1cc(C(=O)NC(C)C)c(O)nc1-c1ccc(Cl)cc1", "score": -0.637089192867279, "best_so_far": 0.09763296693563461}
+{"call": 41424, "smiles": "O=C(c1ccc2ncc(O)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.594028890132904, "best_so_far": 0.09763296693563461}
+{"call": 41425, "smiles": "O=C(c1cccc2ccc(O)nc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5581415295600891, "best_so_far": 0.09763296693563461}
+{"call": 41426, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5330579876899719, "best_so_far": 0.09763296693563461}
+{"call": 41427, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45907148718833923, "best_so_far": 0.09763296693563461}
+{"call": 41428, "smiles": "CC(C)c1cc(C(=O)Nc2ccc(Cl)cc2)c(F)cc1F", "score": -0.5927766561508179, "best_so_far": 0.09763296693563461}
+{"call": 41429, "smiles": "Cc1ccc(C(=O)Nc2cc(C(C)C)c(F)cc2F)cc1", "score": -0.7543103098869324, "best_so_far": 0.09763296693563461}
+{"call": 41430, "smiles": "CC(C)c1cc(C(=O)Nc2ccc(Br)cc2)c(F)cc1F", "score": -0.5669132471084595, "best_so_far": 0.09763296693563461}
+{"call": 41431, "smiles": "CC(C)c1cc(NC(=O)c2ccc(O)cc2)c(Cl)cc1Cl", "score": -0.6529147028923035, "best_so_far": 0.09763296693563461}
+{"call": 41432, "smiles": "C[C@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0708281993865967, "best_so_far": 0.09763296693563461}
+{"call": 41433, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.003737449645996, "best_so_far": 0.09763296693563461}
+{"call": 41434, "smiles": "Cc1ccccc1COC(=O)CCC(=O)N1CC[NH+](C)CC1", "score": -1.54160475730896, "best_so_far": 0.09763296693563461}
+{"call": 41435, "smiles": "Cc1cccc(C(=O)NC2CCN(c3ccccc3N)CC2)c1", "score": -1.0620495080947876, "best_so_far": 0.09763296693563461}
+{"call": 41436, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.238660216331482, "best_so_far": 0.09763296693563461}
+{"call": 41437, "smiles": "[NH3+]c1ccc(C(=O)NC2CC[NH+](C3CCCCCC3)CC2)cc1", "score": -1.2840616703033447, "best_so_far": 0.09763296693563461}
+{"call": 41438, "smiles": "Cc1cc(N)ccc1C(=O)N1CCCC[C@@H]1Cc1ccccc1", "score": -1.0561604499816895, "best_so_far": 0.09763296693563461}
+{"call": 41439, "smiles": "Cc1nc(I)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -0.7567712068557739, "best_so_far": 0.09763296693563461}
+{"call": 41440, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1", "score": -1.1176759004592896, "best_so_far": 0.09763296693563461}
+{"call": 41441, "smiles": "OC(CSc1nnnn1-c1ccccc1)=NCCc1ccco1", "score": -1.24717116355896, "best_so_far": 0.09763296693563461}
+{"call": 41442, "smiles": "O=C(CC1CCOCC1)NC1CC[NH+](C2CCCCCC2)CC1", "score": -1.4930124282836914, "best_so_far": 0.09763296693563461}
+{"call": 41443, "smiles": "O=C(Cc1ccccc1)NCc1nc2ccc(F)cc2[nH]1", "score": -1.1738842725753784, "best_so_far": 0.09763296693563461}
+{"call": 41444, "smiles": "O=C(Cc1cccc(F)c1)NCc1cc2ccccc2[nH]1", "score": -1.3502358198165894, "best_so_far": 0.09763296693563461}
+{"call": 41445, "smiles": "O=C(Nc1ccc(F)cc1)C(O)=NC1CCN(c2ccccc2)CC1", "score": -1.1910665035247803, "best_so_far": 0.09763296693563461}
+{"call": 41446, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.231549620628357, "best_so_far": 0.09763296693563461}
+{"call": 41447, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(F)c1", "score": -0.9768696427345276, "best_so_far": 0.09763296693563461}
+{"call": 41448, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8068543672561646, "best_so_far": 0.09763296693563461}
+{"call": 41449, "smiles": "Cc1ccc(CNC(=O)[C@H](c2ccccc2)C(C)C)cc1", "score": -1.4248969554901123, "best_so_far": 0.09763296693563461}
+{"call": 41450, "smiles": "O=C(c1ccc(Cl)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -0.8543201684951782, "best_so_far": 0.09763296693563461}
+{"call": 41451, "smiles": "CC(C)(CNC(=O)c1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.091033697128296, "best_so_far": 0.09763296693563461}
+{"call": 41452, "smiles": "CCOc1ccc(C(=O)Nc2nnc(C)s2)cc1", "score": -1.3155978918075562, "best_so_far": 0.09763296693563461}
+{"call": 41453, "smiles": "O=C(Nc1noc2ccccc12)c1cccc(-c2nn[n-]n2)c1", "score": -0.9692416787147522, "best_so_far": 0.09763296693563461}
+{"call": 41454, "smiles": "C[C@@H]1CN(C(=O)C(=O)N2CCN(c3ccccc3F)CC2)C[C@@H](C)O1", "score": -0.7921040058135986, "best_so_far": 0.09763296693563461}
+{"call": 41455, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2386549711227417, "best_so_far": 0.09763296693563461}
+{"call": 41456, "smiles": "O=C(Cc1ccc(Cl)cc1)NCc1nc2ncccn2n1", "score": -0.9441512227058411, "best_so_far": 0.09763296693563461}
+{"call": 41457, "smiles": "Cc1ccc(C)c(CNC(=O)[C@H](C)c2ccc(Br)cc2)c1", "score": -0.9350688457489014, "best_so_far": 0.09763296693563461}
+{"call": 41458, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCOC[C@@H]1c1ccccc1", "score": -0.9684364199638367, "best_so_far": 0.09763296693563461}
+{"call": 41459, "smiles": "O=C(Nc1cncc(Cl)c1)c1ccc(-c2ccccc2F)cc1", "score": -0.9084358215332031, "best_so_far": 0.09763296693563461}
+{"call": 41460, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2c(c1)OCCO2", "score": -1.427955150604248, "best_so_far": 0.09763296693563461}
+{"call": 41461, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.415574312210083, "best_so_far": 0.09763296693563461}
+{"call": 41462, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@H]2c2ccccc2)c(O)c1", "score": -1.250258207321167, "best_so_far": 0.09763296693563461}
+{"call": 41463, "smiles": "O=C(N[C@@H]1CC12CCC2)N1CCC[C@H](c2ccccc2)C1", "score": -1.4103221893310547, "best_so_far": 0.09763296693563461}
+{"call": 41464, "smiles": "CC1(C)CC[C@H](NC(=O)c2ccc(-n3cccn3)cc2)C1", "score": -1.3538081645965576, "best_so_far": 0.09763296693563461}
+{"call": 41465, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccccc1Cl", "score": -1.0231753587722778, "best_so_far": 0.09763296693563461}
+{"call": 41466, "smiles": "Cc1nc(-c2ccc(C[NH+]3CCO[C@]4(CCO[C@@H](C)C4)C3)cc2)no1", "score": -1.2485204935073853, "best_so_far": 0.09763296693563461}
+{"call": 41467, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9758622646331787, "best_so_far": 0.09763296693563461}
+{"call": 41468, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "score": -1.1315604448318481, "best_so_far": 0.09763296693563461}
+{"call": 41469, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.7772197723388672, "best_so_far": 0.09763296693563461}
+{"call": 41470, "smiles": "O=C(Cc1ccccc1)N1CCN(CCc2ccccc2)CC1", "score": -1.5278596878051758, "best_so_far": 0.09763296693563461}
+{"call": 41471, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1", "score": -1.0584518909454346, "best_so_far": 0.09763296693563461}
+{"call": 41472, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cc1", "score": -1.1529637575149536, "best_so_far": 0.09763296693563461}
+{"call": 41473, "smiles": "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "score": -1.006172776222229, "best_so_far": 0.09763296693563461}
+{"call": 41474, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -1.0405181646347046, "best_so_far": 0.09763296693563461}
+{"call": 41475, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.2809724807739258, "best_so_far": 0.09763296693563461}
+{"call": 41476, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.3163554668426514, "best_so_far": 0.09763296693563461}
+{"call": 41477, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9676912426948547, "best_so_far": 0.09763296693563461}
+{"call": 41478, "smiles": "O=C([O-])C1CC[NH+](Cc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.2185074090957642, "best_so_far": 0.09763296693563461}
+{"call": 41479, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.311765432357788, "best_so_far": 0.09763296693563461}
+{"call": 41480, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n[nH]1", "score": -0.8348469138145447, "best_so_far": 0.09763296693563461}
+{"call": 41481, "smiles": "O=C(Nc1ncccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "score": -0.776408314704895, "best_so_far": 0.09763296693563461}
+{"call": 41482, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.0420984029769897, "best_so_far": 0.09763296693563461}
+{"call": 41483, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.096570372581482, "best_so_far": 0.09763296693563461}
+{"call": 41484, "smiles": "C[C@H](Cc1cc(F)ccc1F)NC(=O)c1ccc(F)nc1", "score": -0.8388038873672485, "best_so_far": 0.09763296693563461}
+{"call": 41485, "smiles": "O=C(Nc1cc(Cl)ccc1F)C(=O)N1CCOC2(CCCCCC2)C1", "score": -0.9717861413955688, "best_so_far": 0.09763296693563461}
+{"call": 41486, "smiles": "Cc1ccc(F)cc1NC(=O)N1CCN(c2ccccn2)CC1", "score": -0.9381139874458313, "best_so_far": 0.09763296693563461}
+{"call": 41487, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2cc(Cl)ccc2F)C1)c1ccccc1", "score": -1.0097417831420898, "best_so_far": 0.09763296693563461}
+{"call": 41488, "smiles": "O=C(Cc1ccc(F)cc1)NCc1ccc2nc[nH]c2c1", "score": -1.2398123741149902, "best_so_far": 0.09763296693563461}
+{"call": 41489, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1", "score": -1.4772061109542847, "best_so_far": 0.09763296693563461}
+{"call": 41490, "smiles": "O=C(Cc1ccc(Cl)cn1)NCc1nc2ccccc2s1", "score": -0.886699378490448, "best_so_far": 0.09763296693563461}
+{"call": 41491, "smiles": "O=C(Cc1ccc(O)cc1)NCc1cc2ccccc2o1", "score": -1.5263804197311401, "best_so_far": 0.09763296693563461}
+{"call": 41492, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.065657615661621, "best_so_far": 0.09763296693563461}
+{"call": 41493, "smiles": "C[C@@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.089908480644226, "best_so_far": 0.09763296693563461}
+{"call": 41494, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0078989267349243, "best_so_far": 0.09763296693563461}
+{"call": 41495, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -1.0441341400146484, "best_so_far": 0.09763296693563461}
+{"call": 41496, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "score": -1.094071388244629, "best_so_far": 0.09763296693563461}
+{"call": 41497, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3O)CC2)cc1", "score": -1.17438805103302, "best_so_far": 0.09763296693563461}
+{"call": 41498, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2701621055603027, "best_so_far": 0.09763296693563461}
+{"call": 41499, "smiles": "O=C(Nc1ccccc1O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0760504007339478, "best_so_far": 0.09763296693563461}
+{"call": 41500, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8670718669891357, "best_so_far": 0.09763296693563461}
+{"call": 41501, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.7378321290016174, "best_so_far": 0.09763296693563461}
+{"call": 41502, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)Cc3ccccc3)CC2)c1", "score": -1.1701641082763672, "best_so_far": 0.09763296693563461}
+{"call": 41503, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.8893840909004211, "best_so_far": 0.09763296693563461}
+{"call": 41504, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.879112184047699, "best_so_far": 0.09763296693563461}
+{"call": 41505, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n[nH]1", "score": -0.7430874705314636, "best_so_far": 0.09763296693563461}
+{"call": 41506, "smiles": "Cc1nsc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -0.766065776348114, "best_so_far": 0.09763296693563461}
+{"call": 41507, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.8750772476196289, "best_so_far": 0.09763296693563461}
+{"call": 41508, "smiles": "O=C(NCc1cc(Cl)ccc1Cl)c1ccc2c(c1)CCO2", "score": -0.8311810493469238, "best_so_far": 0.09763296693563461}
+{"call": 41509, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccncn1", "score": -0.7916112542152405, "best_so_far": 0.09763296693563461}
+{"call": 41510, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccccc1", "score": -0.9630390405654907, "best_so_far": 0.09763296693563461}
+{"call": 41511, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccccn1", "score": -0.8679414987564087, "best_so_far": 0.09763296693563461}
+{"call": 41512, "smiles": "O=C(Cc1ccc(Cl)cc1)NCc1cc2ccccc2s1", "score": -1.1502716541290283, "best_so_far": 0.09763296693563461}
+{"call": 41513, "smiles": "Cc1ccc(CC(=O)NCc2cn3ccccc3[nH+]2)cc1", "score": -1.5117385387420654, "best_so_far": 0.09763296693563461}
+{"call": 41514, "smiles": "Cc1ccc2nc(CNC(=O)Cc3ccccc3)[nH]c2c1", "score": -1.2541793584823608, "best_so_far": 0.09763296693563461}
+{"call": 41515, "smiles": "O=C(Cc1nc2ccccc2[nH]1)NCc1ccc(Cl)cn1", "score": -1.001613974571228, "best_so_far": 0.09763296693563461}
+{"call": 41516, "smiles": "O=C(NC1CCCCC1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.8674603700637817, "best_so_far": 0.09763296693563461}
+{"call": 41517, "smiles": "O=C(Nc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.9965305328369141, "best_so_far": 0.09763296693563461}
+{"call": 41518, "smiles": "O=C(N[C@@H]1CCO[C@H](c2cc(F)ccc2F)C1)c1ccccc1", "score": -1.076996922492981, "best_so_far": 0.09763296693563461}
+{"call": 41519, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccccc1", "score": -0.9630324244499207, "best_so_far": 0.09763296693563461}
+{"call": 41520, "smiles": "O=C(c1ccc(Br)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0414538383483887, "best_so_far": 0.09763296693563461}
+{"call": 41521, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.528133511543274, "best_so_far": 0.09763296693563461}
+{"call": 41522, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.5280882120132446, "best_so_far": 0.09763296693563461}
+{"call": 41523, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0442531108856201, "best_so_far": 0.09763296693563461}
+{"call": 41524, "smiles": "Cc1ccc(C)c(NC(=O)C[NH+]2CCC[C@@H](S(C)(=O)=O)C2)c1", "score": -1.2150458097457886, "best_so_far": 0.09763296693563461}
+{"call": 41525, "smiles": "Cc1ccc(F)c(NC(=O)C(=O)N2CCCO[C@H](C3CCCC3)C2)c1", "score": -0.9472431540489197, "best_so_far": 0.09763296693563461}
+{"call": 41526, "smiles": "Cc1ccc(C)c(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)c1", "score": -1.2599618434906006, "best_so_far": 0.09763296693563461}
+{"call": 41527, "smiles": "CC(C)[NH+]1CCN(CC(=O)Nc2cc(Br)ccc2F)CC1", "score": -0.8249331116676331, "best_so_far": 0.09763296693563461}
+{"call": 41528, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6714971661567688, "best_so_far": 0.09763296693563461}
+{"call": 41529, "smiles": "Cc1ccc(CC(=O)N2CCN(c3cc(F)ccc3Cl)CC2)cc1", "score": -0.8157544732093811, "best_so_far": 0.09763296693563461}
+{"call": 41530, "smiles": "Cc1ccc(CC(=O)N2CCN(c3cc(F)ccc3F)CC2)cc1", "score": -0.8032267093658447, "best_so_far": 0.09763296693563461}
+{"call": 41531, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.6470372080802917, "best_so_far": 0.09763296693563461}
+{"call": 41532, "smiles": "Cc1ccc(-c2csc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -0.9528272151947021, "best_so_far": 0.09763296693563461}
+{"call": 41533, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)no1", "score": -0.9446573853492737, "best_so_far": 0.09763296693563461}
+{"call": 41534, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.9753432869911194, "best_so_far": 0.09763296693563461}
+{"call": 41535, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.8769816160202026, "best_so_far": 0.09763296693563461}
+{"call": 41536, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)o1", "score": -1.0600630044937134, "best_so_far": 0.09763296693563461}
+{"call": 41537, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)s1", "score": -0.786865770816803, "best_so_far": 0.09763296693563461}
+{"call": 41538, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.8791185617446899, "best_so_far": 0.09763296693563461}
+{"call": 41539, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)no1", "score": -1.0461995601654053, "best_so_far": 0.09763296693563461}
+{"call": 41540, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccccc1", "score": -0.9769070744514465, "best_so_far": 0.09763296693563461}
+{"call": 41541, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccccc1", "score": -1.0665887594223022, "best_so_far": 0.09763296693563461}
+{"call": 41542, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)c1ccccc1", "score": -0.9636231064796448, "best_so_far": 0.09763296693563461}
+{"call": 41543, "smiles": "Cc1ccc(F)cc1N1CCC(NC(=O)c2ccccn2)CC1", "score": -0.932205319404602, "best_so_far": 0.09763296693563461}
+{"call": 41544, "smiles": "CC(C)[NH+]1CCN(CC(=O)Nc2cc(Br)ccc2F)CC1", "score": -0.9744194149971008, "best_so_far": 0.09763296693563461}
+{"call": 41545, "smiles": "Cc1ccc(F)c(NC(=O)CN2CC[NH+](C(C)C)CC2)c1", "score": -1.072923183441162, "best_so_far": 0.09763296693563461}
+{"call": 41546, "smiles": "CC(C)[NH+]1CCN(CC(=O)Nc2cc(Br)ccc2F)CC1", "score": -0.8169826865196228, "best_so_far": 0.09763296693563461}
+{"call": 41547, "smiles": "Cc1ccc(F)c(NC(=O)CN2CCN(C(C)C)CC2)c1", "score": -1.044195532798767, "best_so_far": 0.09763296693563461}
+{"call": 41548, "smiles": "O=C(NCc1cc(F)ccc1F)c1ccc2c(c1)CCO2", "score": -0.9749431610107422, "best_so_far": 0.09763296693563461}
+{"call": 41549, "smiles": "Nc1ccc(Cl)c(CNC(=O)c2ccc3c(c2)CCO3)c1", "score": -0.9226828217506409, "best_so_far": 0.09763296693563461}
+{"call": 41550, "smiles": "O=C(NCc1cc(Cl)ccc1F)c1ccc2c(c1)OCO2", "score": -0.9542880654335022, "best_so_far": 0.09763296693563461}
+{"call": 41551, "smiles": "Cc1ccc(Cl)cc1CNC(=O)c1ccc2c(c1)CCN2", "score": -0.9582083821296692, "best_so_far": 0.09763296693563461}
+{"call": 41552, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8504382371902466, "best_so_far": 0.09763296693563461}
+{"call": 41553, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6606313586235046, "best_so_far": 0.09763296693563461}
+{"call": 41554, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.727426290512085, "best_so_far": 0.09763296693563461}
+{"call": 41555, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8247318267822266, "best_so_far": 0.09763296693563461}
+{"call": 41556, "smiles": "O=C(Nc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.9947221875190735, "best_so_far": 0.09763296693563461}
+{"call": 41557, "smiles": "O=C(Nc1ccccc1)C1CCN(c2cc(F)ccc2F)CC1", "score": -0.9837062358856201, "best_so_far": 0.09763296693563461}
+{"call": 41558, "smiles": "O=C(Nc1ccccc1)C1CCN(c2cc(F)ccc2F)CC1", "score": -0.9743319153785706, "best_so_far": 0.09763296693563461}
+{"call": 41559, "smiles": "O=C(N[C@H]1CCC[NH2+]C1)C1CCN(c2cc(F)ccc2F)CC1", "score": -0.8282516002655029, "best_so_far": 0.09763296693563461}
+{"call": 41560, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1886295080184937, "best_so_far": 0.09763296693563461}
+{"call": 41561, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0682095289230347, "best_so_far": 0.09763296693563461}
+{"call": 41562, "smiles": "COc1ccc(CNC(=O)c2ccc(I)s2)cc1", "score": -1.4096726179122925, "best_so_far": 0.09763296693563461}
+{"call": 41563, "smiles": "CC(C)N1CCN(C(=O)c2ccc(N3CCOCC3)nc2)CC1", "score": -1.015782356262207, "best_so_far": 0.09763296693563461}
+{"call": 41564, "smiles": "Cc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1Br", "score": -1.1580122709274292, "best_so_far": 0.09763296693563461}
+{"call": 41565, "smiles": "Cc1nc(-c2ccc(Cl)cc2)c(C(=O)N2CCOCC2)c(C)c1O", "score": -0.495008647441864, "best_so_far": 0.09763296693563461}
+{"call": 41566, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCCC[C@H]1c1ccc(Br)cc1", "score": -1.0266817808151245, "best_so_far": 0.09763296693563461}
+{"call": 41567, "smiles": "Cc1nocc1C[NH+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccccc1O", "score": -0.9084317684173584, "best_so_far": 0.09763296693563461}
+{"call": 41568, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(F)cc2o1", "score": -1.109948754310608, "best_so_far": 0.09763296693563461}
+{"call": 41569, "smiles": "CC(C)c1occc1C(=O)N[C@H]1Cc2ccc(Br)cc2C1", "score": -0.8401371240615845, "best_so_far": 0.09763296693563461}
+{"call": 41570, "smiles": "CCOC(=O)C1CCCCN1C(=O)c1ccccc1", "score": -1.5835870504379272, "best_so_far": 0.09763296693563461}
+{"call": 41571, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](N3CCCC3=O)C2)cc1", "score": -1.1629557609558105, "best_so_far": 0.09763296693563461}
+{"call": 41572, "smiles": "CC(C)(C)C(=O)N1CCC([NH2+]Cc2ccc(Br)cc2)CC1", "score": -1.0788908004760742, "best_so_far": 0.09763296693563461}
+{"call": 41573, "smiles": "OC(CNCc1ccc(N2CCOCC2)cc1)=Nc1nccs1", "score": -1.4144363403320312, "best_so_far": 0.09763296693563461}
+{"call": 41574, "smiles": "Cc1ccc(NC(=O)N2CCO[C@H](c3ccccc3)C2)c(O)c1", "score": -1.2897324562072754, "best_so_far": 0.09763296693563461}
+{"call": 41575, "smiles": "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(F)cc3)C2)s1", "score": -0.8032398819923401, "best_so_far": 0.09763296693563461}
+{"call": 41576, "smiles": "COc1ccc(CNC(=O)c2cc(Br)cs2)cc1", "score": -1.469443678855896, "best_so_far": 0.09763296693563461}
+{"call": 41577, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3270618915557861, "best_so_far": 0.09763296693563461}
+{"call": 41578, "smiles": "O=C(c1ccc(Br)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.04435396194458, "best_so_far": 0.09763296693563461}
+{"call": 41579, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8685482144355774, "best_so_far": 0.09763296693563461}
+{"call": 41580, "smiles": "Nc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0271369218826294, "best_so_far": 0.09763296693563461}
+{"call": 41581, "smiles": "CC(C)(C(=O)NCc1ccccc1)[C@@H](O)c1ccccc1", "score": -1.556246042251587, "best_so_far": 0.09763296693563461}
+{"call": 41582, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3I)cc2)CC1", "score": -0.8873156905174255, "best_so_far": 0.09763296693563461}
+{"call": 41583, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2c(c1)OCCO2", "score": -1.427741289138794, "best_so_far": 0.09763296693563461}
+{"call": 41584, "smiles": "Fc1ccc(CNC2CCN(C3CCCCC3)CC2)cc1Cl", "score": -0.8400940895080566, "best_so_far": 0.09763296693563461}
+{"call": 41585, "smiles": "O=C(Nc1ccc(-n2cccn2)cc1)c1ccc2[nH]ncc2c1", "score": -1.054712176322937, "best_so_far": 0.09763296693563461}
+{"call": 41586, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(O)cc1Br", "score": -0.9846603870391846, "best_so_far": 0.09763296693563461}
+{"call": 41587, "smiles": "C[NH+]1CCCC[C@H]1CNC(=O)c1ccc2c(c1)OCCO2", "score": -1.4113332033157349, "best_so_far": 0.09763296693563461}
+{"call": 41588, "smiles": "CN1CCCC[C@@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1", "score": -1.3494678735733032, "best_so_far": 0.09763296693563461}
+{"call": 41589, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCCC[C@H]1C1CCCCC1", "score": -0.7461248636245728, "best_so_far": 0.09763296693563461}
+{"call": 41590, "smiles": "Cc1c(Cl)cccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.892570436000824, "best_so_far": 0.09763296693563461}
+{"call": 41591, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.4991835355758667, "best_so_far": 0.09763296693563461}
+{"call": 41592, "smiles": "Cc1ccc(C(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)cc1", "score": -1.3495893478393555, "best_so_far": 0.09763296693563461}
+{"call": 41593, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)c1", "score": -0.5855114459991455, "best_so_far": 0.09763296693563461}
+{"call": 41594, "smiles": "O=C(C1CCOCC1)N1CCC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.2255276441574097, "best_so_far": 0.09763296693563461}
+{"call": 41595, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6861727833747864, "best_so_far": 0.09763296693563461}
+{"call": 41596, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8544445633888245, "best_so_far": 0.09763296693563461}
+{"call": 41597, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(CC2CCCCC2)CC1", "score": -0.9770135879516602, "best_so_far": 0.09763296693563461}
+{"call": 41598, "smiles": "CS(=O)(=O)C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.1067938804626465, "best_so_far": 0.09763296693563461}
+{"call": 41599, "smiles": "CC(C)N=C(O)C1CCCN(C(=O)c2ccc(N3CCCC3)cc2)C1", "score": -0.9761044979095459, "best_so_far": 0.09763296693563461}
+{"call": 41600, "smiles": "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(C)s3)C2)c(C)[nH]1", "score": -0.6821764707565308, "best_so_far": 0.09763296693563461}
+{"call": 41601, "smiles": "Cn1cc(NC(=O)N2CCCC[C@H]2c2cnn(C)c2)cn1", "score": -1.0469856262207031, "best_so_far": 0.09763296693563461}
+{"call": 41602, "smiles": "Cc1cc(C(=O)N[C@H]2CCCN(c3csc(C)n3)C2)no1", "score": -0.9003854393959045, "best_so_far": 0.09763296693563461}
+{"call": 41603, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3nnc(C)s3)CC2)s1", "score": -0.6905676126480103, "best_so_far": 0.09763296693563461}
+{"call": 41604, "smiles": "Fc1ccc(CN2CC[NH+](CC3CCCCC3)CC2)cc1F", "score": -1.114214301109314, "best_so_far": 0.09763296693563461}
+{"call": 41605, "smiles": "O=C(NCC(=O)N1CCCCC1)c1ccc(F)c(F)c1", "score": -1.0698738098144531, "best_so_far": 0.09763296693563461}
+{"call": 41606, "smiles": "Cc1ccc(C[NH+]2CCN(CC3CCCCC3)CC2)cc1C", "score": -1.3183180093765259, "best_so_far": 0.09763296693563461}
+{"call": 41607, "smiles": "Cc1cc(C(=O)NCC(=O)N2CCCCC2)ccc1Cl", "score": -1.134612798690796, "best_so_far": 0.09763296693563461}
+{"call": 41608, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "score": -1.3769557476043701, "best_so_far": 0.09763296693563461}
+{"call": 41609, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.2070077657699585, "best_so_far": 0.09763296693563461}
+{"call": 41610, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccccc1", "score": -1.083504319190979, "best_so_far": 0.09763296693563461}
+{"call": 41611, "smiles": "Cc1ccn2ncc(C(=O)NCc3ccc(Br)cc3)c2c1", "score": -0.9044020771980286, "best_so_far": 0.09763296693563461}
+{"call": 41612, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.2710069417953491, "best_so_far": 0.09763296693563461}
+{"call": 41613, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1cnn(-c2ccccc2)c1C", "score": -0.7404815554618835, "best_so_far": 0.09763296693563461}
+{"call": 41614, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1053438186645508, "best_so_far": 0.09763296693563461}
+{"call": 41615, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9604650735855103, "best_so_far": 0.09763296693563461}
+{"call": 41616, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-n2cccn2)cc1", "score": -0.9046701192855835, "best_so_far": 0.09763296693563461}
+{"call": 41617, "smiles": "O=C(Nc1cc(Cl)ccc1Cl)c1ccc(N2CCOCC2)cc1", "score": -0.8941100835800171, "best_so_far": 0.09763296693563461}
+{"call": 41618, "smiles": "Clc1ccc([C@@H]2C[C@H]([NH2+]Cc3ccc(Br)cc3)CCO2)cc1", "score": -1.1198334693908691, "best_so_far": 0.09763296693563461}
+{"call": 41619, "smiles": "CCCCc1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1", "score": -1.3223239183425903, "best_so_far": 0.09763296693563461}
+{"call": 41620, "smiles": "O=C(Nc1ccc(Cl)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.9819625616073608, "best_so_far": 0.09763296693563461}
+{"call": 41621, "smiles": "Nc1cc(C(=O)OCc2ccccc2)ccc1[N+](=O)[O-]", "score": -1.5208936929702759, "best_so_far": 0.09763296693563461}
+{"call": 41622, "smiles": "O=C(COc1ccccc1)Nc1ccc2c(c1)CCCC2", "score": -1.533608317375183, "best_so_far": 0.09763296693563461}
+{"call": 41623, "smiles": "Nc1cc(F)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.0980167388916016, "best_so_far": 0.09763296693563461}
+{"call": 41624, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(F)c2)CC1", "score": -0.9223247766494751, "best_so_far": 0.09763296693563461}
+{"call": 41625, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21", "score": -0.5077157020568848, "best_so_far": 0.09763296693563461}
+{"call": 41626, "smiles": "CC(O)=Nc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)nc1", "score": -0.7521098256111145, "best_so_far": 0.09763296693563461}
+{"call": 41627, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.6200670599937439, "best_so_far": 0.09763296693563461}
+{"call": 41628, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3cnn(C)c3)CC2)s1", "score": -1.012233018875122, "best_so_far": 0.09763296693563461}
+{"call": 41629, "smiles": "Cc1ccc([C@@H]2CCN(C(=O)Nc3ccc(F)nc3)C2)o1", "score": -1.2218759059906006, "best_so_far": 0.09763296693563461}
+{"call": 41630, "smiles": "Cc1nc([C@@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)cs1", "score": -0.5759432911872864, "best_so_far": 0.09763296693563461}
+{"call": 41631, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H](c3csc(C)n3)C2)[nH]1", "score": -0.6393399834632874, "best_so_far": 0.09763296693563461}
+{"call": 41632, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8343377113342285, "best_so_far": 0.09763296693563461}
+{"call": 41633, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6807794570922852, "best_so_far": 0.09763296693563461}
+{"call": 41634, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8854569792747498, "best_so_far": 0.09763296693563461}
+{"call": 41635, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.883663535118103, "best_so_far": 0.09763296693563461}
+{"call": 41636, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3nnc(C)s3)C2)o1", "score": -0.8898885250091553, "best_so_far": 0.09763296693563461}
+{"call": 41637, "smiles": "Cc1ccc(NC(=O)N2CC[C@H](c3ccc(C)o3)C2)nc1", "score": -1.2149885892868042, "best_so_far": 0.09763296693563461}
+{"call": 41638, "smiles": "Cn1cc(N2CC[C@H](NC(=O)c3ccc(F)cc3)C2)cn1", "score": -1.0798988342285156, "best_so_far": 0.09763296693563461}
+{"call": 41639, "smiles": "Cc1ccc(C2CCN(C(=O)N[C@H]3CC[NH+](C)C3)CC2)s1", "score": -1.0542973279953003, "best_so_far": 0.09763296693563461}
+{"call": 41640, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3Cl)C2)cn1", "score": -0.9635590314865112, "best_so_far": 0.09763296693563461}
+{"call": 41641, "smiles": "O=C(Nc1ccc(F)cc1)N1CCCN(c2ccccc2)CC1", "score": -1.294250726699829, "best_so_far": 0.09763296693563461}
+{"call": 41642, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCN(c2ccccc2)C1=O", "score": -1.1646687984466553, "best_so_far": 0.09763296693563461}
+{"call": 41643, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1c[nH]c2c1CCC2", "score": -0.9904881119728088, "best_so_far": 0.09763296693563461}
+{"call": 41644, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7470366954803467, "best_so_far": 0.09763296693563461}
+{"call": 41645, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8228493332862854, "best_so_far": 0.09763296693563461}
+{"call": 41646, "smiles": "O=C(N[C@@H]1CC12CCOCC2)N1CCO[C@H](C2CCCCC2)C1", "score": -1.46381676197052, "best_so_far": 0.09763296693563461}
+{"call": 41647, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8348383903503418, "best_so_far": 0.09763296693563461}
+{"call": 41648, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.3054429292678833, "best_so_far": 0.09763296693563461}
+{"call": 41649, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.1034884452819824, "best_so_far": 0.09763296693563461}
+{"call": 41650, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.1337867975234985, "best_so_far": 0.09763296693563461}
+{"call": 41651, "smiles": "CC1CCN(c2ccc(NC(=O)[C@H]3CCCC[C@H]3O)cc2)CC1", "score": -1.2445331811904907, "best_so_far": 0.09763296693563461}
+{"call": 41652, "smiles": "Cn1cc([C@H]2CCCN(C(=O)Nc3ccn(C)n3)C2)cn1", "score": -1.043196678161621, "best_so_far": 0.09763296693563461}
+{"call": 41653, "smiles": "Cc1noc([C@@H]2CCC[C@H](NC(=O)c3ccc(C)s3)C2)n1", "score": -0.9257506132125854, "best_so_far": 0.09763296693563461}
+{"call": 41654, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3csc(C)n3)C2)cc1", "score": -0.9890777468681335, "best_so_far": 0.09763296693563461}
+{"call": 41655, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H](c3cnn(C)c3)C2)s1", "score": -0.7488818168640137, "best_so_far": 0.09763296693563461}
+{"call": 41656, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(F)c2)CC1", "score": -0.8334059119224548, "best_so_far": 0.09763296693563461}
+{"call": 41657, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.6227923631668091, "best_so_far": 0.09763296693563461}
+{"call": 41658, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21", "score": -0.5157828330993652, "best_so_far": 0.09763296693563461}
+{"call": 41659, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.762181282043457, "best_so_far": 0.09763296693563461}
+{"call": 41660, "smiles": "Cc1nc([C@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)cs1", "score": -0.5652617812156677, "best_so_far": 0.09763296693563461}
+{"call": 41661, "smiles": "Cc1cnc(NC(=O)N2CCC[C@H](c3csc(C)n3)C2)s1", "score": -0.7008596062660217, "best_so_far": 0.09763296693563461}
+{"call": 41662, "smiles": "Cc1nc([C@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)cs1", "score": -0.5755294561386108, "best_so_far": 0.09763296693563461}
+{"call": 41663, "smiles": "Cc1nc([C@@H]2CCCN(C(=O)Nc3cnn(C)c3)C2)cs1", "score": -0.8851808905601501, "best_so_far": 0.09763296693563461}
+{"call": 41664, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2cccc(F)c2)CC1", "score": -0.6880795955657959, "best_so_far": 0.09763296693563461}
+{"call": 41665, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2cccc(F)c2)CC1", "score": -0.6863778233528137, "best_so_far": 0.09763296693563461}
+{"call": 41666, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)CCCCC4)CC2)c1", "score": -0.724585771560669, "best_so_far": 0.09763296693563461}
+{"call": 41667, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.6211285591125488, "best_so_far": 0.09763296693563461}
+{"call": 41668, "smiles": "Cc1nc([C@H]2CCCN(C(=O)Nc3cnn(C)c3)C2)cs1", "score": -0.883876383304596, "best_so_far": 0.09763296693563461}
+{"call": 41669, "smiles": "Cc1nc(NC(=O)N2CCC[C@@H](c3csc(C)n3)C2)no1", "score": -0.8105177283287048, "best_so_far": 0.09763296693563461}
+{"call": 41670, "smiles": "Cc1nc([C@@H]2CCCN(C(=O)N[C@@H]3CC[NH+](C)C3)C2)cs1", "score": -0.8836032152175903, "best_so_far": 0.09763296693563461}
+{"call": 41671, "smiles": "Cc1nc([C@@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)cs1", "score": -0.5758633017539978, "best_so_far": 0.09763296693563461}
+{"call": 41672, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6869099736213684, "best_so_far": 0.09763296693563461}
+{"call": 41673, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6622862815856934, "best_so_far": 0.09763296693563461}
+{"call": 41674, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6904863715171814, "best_so_far": 0.09763296693563461}
+{"call": 41675, "smiles": "O=C(c1ccc2c(c1)CCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7753432989120483, "best_so_far": 0.09763296693563461}
+{"call": 41676, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.0568803548812866, "best_so_far": 0.09763296693563461}
+{"call": 41677, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8352378606796265, "best_so_far": 0.09763296693563461}
+{"call": 41678, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.6943333148956299, "best_so_far": 0.09763296693563461}
+{"call": 41679, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9800325632095337, "best_so_far": 0.09763296693563461}
+{"call": 41680, "smiles": "Cn1cc([C@@H]2CCCN(C(=O)Nc3ccn(C)n3)C2)cn1", "score": -1.0341649055480957, "best_so_far": 0.09763296693563461}
+{"call": 41681, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H](c3cnn(C)c3)C2)s1", "score": -0.7621252536773682, "best_so_far": 0.09763296693563461}
+{"call": 41682, "smiles": "Cn1cc([C@H]2CCCN(C(=O)Nc3ccn(C)n3)C2)cn1", "score": -1.0419222116470337, "best_so_far": 0.09763296693563461}
+{"call": 41683, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H](c3cnn(C)c3)C2)s1", "score": -0.8365018963813782, "best_so_far": 0.09763296693563461}
+{"call": 41684, "smiles": "CC(O)=Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)nc1", "score": -0.901501476764679, "best_so_far": 0.09763296693563461}
+{"call": 41685, "smiles": "CCC(O)=Nc1nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cs1", "score": -0.5934746265411377, "best_so_far": 0.09763296693563461}
+{"call": 41686, "smiles": "CCC(O)=Nc1nc(N2CCN(C(=O)c3cccc(F)c3)CC2)cs1", "score": -0.6841737627983093, "best_so_far": 0.09763296693563461}
+{"call": 41687, "smiles": "CC(O)=Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1", "score": -0.8906539082527161, "best_so_far": 0.09763296693563461}
+{"call": 41688, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1cccc(Br)c1", "score": -1.1566898822784424, "best_so_far": 0.09763296693563461}
+{"call": 41689, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "score": -0.9048265218734741, "best_so_far": 0.09763296693563461}
+{"call": 41690, "smiles": "O=C(CCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.531662940979004, "best_so_far": 0.09763296693563461}
+{"call": 41691, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)co2)cc1", "score": -1.3414287567138672, "best_so_far": 0.09763296693563461}
+{"call": 41692, "smiles": "Oc1ccc(CNc2ccccc2N2CCOCC2)cc1F", "score": -1.2534689903259277, "best_so_far": 0.09763296693563461}
+{"call": 41693, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2)CC1", "score": -1.2175151109695435, "best_so_far": 0.09763296693563461}
+{"call": 41694, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCc2sccc2C1", "score": -0.7752730250358582, "best_so_far": 0.09763296693563461}
+{"call": 41695, "smiles": "COc1ccc(C(=O)NCCC[NH+]2CCSCC2)cc1", "score": -1.5679477453231812, "best_so_far": 0.09763296693563461}
+{"call": 41696, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0438151359558105, "best_so_far": 0.09763296693563461}
+{"call": 41697, "smiles": "C[NH+]1CCN(C(=O)c2ccc(OCC(F)(F)F)cc2)CC1", "score": -1.1397970914840698, "best_so_far": 0.09763296693563461}
+{"call": 41698, "smiles": "Fc1ccc(OC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2894357442855835, "best_so_far": 0.09763296693563461}
+{"call": 41699, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Br)cc1", "score": -1.0413448810577393, "best_so_far": 0.09763296693563461}
+{"call": 41700, "smiles": "O=C(c1ccc(Br)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.0557283163070679, "best_so_far": 0.09763296693563461}
+{"call": 41701, "smiles": "Cc1csc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.936440646648407, "best_so_far": 0.09763296693563461}
+{"call": 41702, "smiles": "O=C(CN1CC[NH+](Cc2ccc(O)cc2)CC1)c1ccccc1", "score": -1.4876925945281982, "best_so_far": 0.09763296693563461}
+{"call": 41703, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cc1", "score": -1.5095385313034058, "best_so_far": 0.09763296693563461}
+{"call": 41704, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Br)cc1", "score": -0.8459445238113403, "best_so_far": 0.09763296693563461}
+{"call": 41705, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.3050121068954468, "best_so_far": 0.09763296693563461}
+{"call": 41706, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.328516960144043, "best_so_far": 0.09763296693563461}
+{"call": 41707, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.1665080785751343, "best_so_far": 0.09763296693563461}
+{"call": 41708, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Br)cc2)no1", "score": -1.238919734954834, "best_so_far": 0.09763296693563461}
+{"call": 41709, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0088279247283936, "best_so_far": 0.09763296693563461}
+{"call": 41710, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.0840438604354858, "best_so_far": 0.09763296693563461}
+{"call": 41711, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9460014700889587, "best_so_far": 0.09763296693563461}
+{"call": 41712, "smiles": "Cc1cccc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)c1Cl", "score": -1.06540846824646, "best_so_far": 0.09763296693563461}
+{"call": 41713, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)cc1", "score": -1.3066262006759644, "best_so_far": 0.09763296693563461}
+{"call": 41714, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2862071990966797, "best_so_far": 0.09763296693563461}
+{"call": 41715, "smiles": "O=C(C1CCCCC1)N1CCN(CC(O)c2ccccc2)CC1", "score": -1.5094349384307861, "best_so_far": 0.09763296693563461}
+{"call": 41716, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0761975049972534, "best_so_far": 0.09763296693563461}
+{"call": 41717, "smiles": "O=C(NCCCc1ccc(F)cc1)N1CCc2ccccc2C1", "score": -1.1747275590896606, "best_so_far": 0.09763296693563461}
+{"call": 41718, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.43344375491142273, "best_so_far": 0.09763296693563461}
+{"call": 41719, "smiles": "O=C(CCc1cc[nH]c(=O)c1)NCc1ccc(Cl)cc1", "score": -1.5302835702896118, "best_so_far": 0.09763296693563461}
+{"call": 41720, "smiles": "O=C(NC1C[NH+](C2CCCCC2)C1)c1ccc2cccnc2n1", "score": -0.8967706561088562, "best_so_far": 0.09763296693563461}
+{"call": 41721, "smiles": "O=C(c1ccc(I)cc1O)N1CCC[C@H](Cc2ccccc2)C1", "score": -0.9994978308677673, "best_so_far": 0.09763296693563461}
+{"call": 41722, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1028034687042236, "best_so_far": 0.09763296693563461}
+{"call": 41723, "smiles": "O=C(Nc1nc2ccccc2o1)c1ccc(N2CCCC2)cc1", "score": -1.2235409021377563, "best_so_far": 0.09763296693563461}
+{"call": 41724, "smiles": "C[C@]1(Oc2ccccc2Cl)CCN(C(=O)c2ccccc2Cl)C1", "score": -0.9894899725914001, "best_so_far": 0.09763296693563461}
+{"call": 41725, "smiles": "C[C@@]1(NC(=O)[C@H]2CC[NH2+]C2)CCN(c2ccc(F)cc2)C1", "score": -1.271570086479187, "best_so_far": 0.09763296693563461}
+{"call": 41726, "smiles": "C[C@]1(c2ccc(F)cc2)CCN(C(=O)CCc2ccc(F)cc2)C1", "score": -1.0098379850387573, "best_so_far": 0.09763296693563461}
+{"call": 41727, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8055711984634399, "best_so_far": 0.09763296693563461}
+{"call": 41728, "smiles": "O=C(Nc1ccc(Br)cc1Cl)c1ccc(N2CCCCC2)cc1", "score": -0.7213313579559326, "best_so_far": 0.09763296693563461}
+{"call": 41729, "smiles": "O=C(Nc1ccc(C2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.0311671495437622, "best_so_far": 0.09763296693563461}
+{"call": 41730, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)c(C)cn1", "score": -0.9379855394363403, "best_so_far": 0.09763296693563461}
+{"call": 41731, "smiles": "Cc1ccc2cc(C(=O)N3CCCC[C@H]3c3ccc(F)cc3)ccc2n1", "score": -0.5939854979515076, "best_so_far": 0.09763296693563461}
+{"call": 41732, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.43247652053833, "best_so_far": 0.09763296693563461}
+{"call": 41733, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CC1)N1CCC[C@H]1c1ccc(F)cc1", "score": -0.9226300716400146, "best_so_far": 0.09763296693563461}
+{"call": 41734, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.364722728729248, "best_so_far": 0.09763296693563461}
+{"call": 41735, "smiles": "O=C([C@H]1CC=CCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.335753321647644, "best_so_far": 0.09763296693563461}
+{"call": 41736, "smiles": "C[C@H](C(=O)N[C@H](C)c1ccc(F)cc1)[NH+]1CCN(C)CC1", "score": -1.0721601247787476, "best_so_far": 0.09763296693563461}
+{"call": 41737, "smiles": "CC(C)(O)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1", "score": -1.598214864730835, "best_so_far": 0.09763296693563461}
+{"call": 41738, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9916527271270752, "best_so_far": 0.09763296693563461}
+{"call": 41739, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0559141635894775, "best_so_far": 0.09763296693563461}
+{"call": 41740, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.040440320968628, "best_so_far": 0.09763296693563461}
+{"call": 41741, "smiles": "Nc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9478952288627625, "best_so_far": 0.09763296693563461}
+{"call": 41742, "smiles": "Oc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1F", "score": -1.4078330993652344, "best_so_far": 0.09763296693563461}
+{"call": 41743, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9832055568695068, "best_so_far": 0.09763296693563461}
+{"call": 41744, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2355291843414307, "best_so_far": 0.09763296693563461}
+{"call": 41745, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.1411749124526978, "best_so_far": 0.09763296693563461}
+{"call": 41746, "smiles": "O=C(CCCc1ccc(F)cc1)NCc1ccc(Br)cn1", "score": -1.2209396362304688, "best_so_far": 0.09763296693563461}
+{"call": 41747, "smiles": "O=C(Cc1cc2ccccc2[nH]1)NCc1ccc(Cl)cc1", "score": -1.2863150835037231, "best_so_far": 0.09763296693563461}
+{"call": 41748, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)no1", "score": -1.1082570552825928, "best_so_far": 0.09763296693563461}
+{"call": 41749, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)cn1", "score": -1.0012800693511963, "best_so_far": 0.09763296693563461}
+{"call": 41750, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1O", "score": -1.2738087177276611, "best_so_far": 0.09763296693563461}
+{"call": 41751, "smiles": "Cn1ccc(NC(=O)c2cc(-c3ccc(O)cc3)on2)n1", "score": -1.2217035293579102, "best_so_far": 0.09763296693563461}
+{"call": 41752, "smiles": "CCc1ncccc1C(=O)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.8312549591064453, "best_so_far": 0.09763296693563461}
+{"call": 41753, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.5117653608322144, "best_so_far": 0.09763296693563461}
+{"call": 41754, "smiles": "Cc1ccc([C@@H]2CCCCN2C(=O)c2c(C)cc(C)nc2C)cc1", "score": -0.4679402709007263, "best_so_far": 0.09763296693563461}
+{"call": 41755, "smiles": "Cc1cc(F)ccc1C(=O)N1CCCC[C@H]1Cc1ccccc1", "score": -1.1451722383499146, "best_so_far": 0.09763296693563461}
+{"call": 41756, "smiles": "NS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CCCCC3)cc2)C1", "score": -1.0487703084945679, "best_so_far": 0.09763296693563461}
+{"call": 41757, "smiles": "CC(C)N1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.0404009819030762, "best_so_far": 0.09763296693563461}
+{"call": 41758, "smiles": "CC(C)[C@@H]1C[NH2+]CCN1C(=O)c1ccc(N2CCCCC2)cc1", "score": -0.9858822822570801, "best_so_far": 0.09763296693563461}
+{"call": 41759, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(F)c1", "score": -1.0313771963119507, "best_so_far": 0.09763296693563461}
+{"call": 41760, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.809044361114502, "best_so_far": 0.09763296693563461}
+{"call": 41761, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.81037437915802, "best_so_far": 0.09763296693563461}
+{"call": 41762, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.7985989451408386, "best_so_far": 0.09763296693563461}
+{"call": 41763, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8175873756408691, "best_so_far": 0.09763296693563461}
+{"call": 41764, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.820948600769043, "best_so_far": 0.09763296693563461}
+{"call": 41765, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCCC2)C1)c1ccc2cn[nH]c2c1", "score": -1.0171979665756226, "best_so_far": 0.09763296693563461}
+{"call": 41766, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)[C@H]1CC12CC[NH2+]CC2", "score": -1.2300817966461182, "best_so_far": 0.09763296693563461}
+{"call": 41767, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1O", "score": -0.9328182339668274, "best_so_far": 0.09763296693563461}
+{"call": 41768, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0610225200653076, "best_so_far": 0.09763296693563461}
+{"call": 41769, "smiles": "Cc1cc(NC(=O)[C@@H]2CCCO2)n(-c2ccc(Cl)cc2)n1", "score": -1.03672194480896, "best_so_far": 0.09763296693563461}
+{"call": 41770, "smiles": "C[C@H]1CCC[C@H](NC(=O)N2CCC[C@H](c3ccc(F)cc3)C2)C1", "score": -0.9747850298881531, "best_so_far": 0.09763296693563461}
+{"call": 41771, "smiles": "O=C1NCCC[C@H]1C(=O)N[C@@H]1CCO[C@@H]1c1ccc(F)cc1", "score": -1.0868566036224365, "best_so_far": 0.09763296693563461}
+{"call": 41772, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCCC[C@H]1c1ccccc1", "score": -1.1243189573287964, "best_so_far": 0.09763296693563461}
+{"call": 41773, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(C)nn1", "score": -0.7841961979866028, "best_so_far": 0.09763296693563461}
+{"call": 41774, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCCC2c2ccccc2F)nc1", "score": -0.8985245227813721, "best_so_far": 0.09763296693563461}
+{"call": 41775, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCCC[C@@H]1c1ccccc1F", "score": -0.779977023601532, "best_so_far": 0.09763296693563461}
+{"call": 41776, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.213630199432373, "best_so_far": 0.09763296693563461}
+{"call": 41777, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2cccc(O)c2)CC1", "score": -1.1381217241287231, "best_so_far": 0.09763296693563461}
+{"call": 41778, "smiles": "O=C(C1CCC[NH2+]CC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.1444367170333862, "best_so_far": 0.09763296693563461}
+{"call": 41779, "smiles": "O=C(c1ccccc1S)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.15786874294281, "best_so_far": 0.09763296693563461}
+{"call": 41780, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(O)c1", "score": -1.2249445915222168, "best_so_far": 0.09763296693563461}
+{"call": 41781, "smiles": "O=C(c1ccc(O)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2841237783432007, "best_so_far": 0.09763296693563461}
+{"call": 41782, "smiles": "Nc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8879638910293579, "best_so_far": 0.09763296693563461}
+{"call": 41783, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.153563380241394, "best_so_far": 0.09763296693563461}
+{"call": 41784, "smiles": "Cc1cc(O)c(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c(O)c1", "score": -0.6809507012367249, "best_so_far": 0.09763296693563461}
+{"call": 41785, "smiles": "Cc1cc(F)c(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c(F)c1", "score": -0.5250871777534485, "best_so_far": 0.09763296693563461}
+{"call": 41786, "smiles": "CC(O)=Nc1ccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)cc1", "score": -0.8464295268058777, "best_so_far": 0.09763296693563461}
+{"call": 41787, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.31656742095947266, "best_so_far": 0.09763296693563461}
+{"call": 41788, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCCC[C@H]1c1ccc(O)cc1", "score": -0.5193011164665222, "best_so_far": 0.09763296693563461}
+{"call": 41789, "smiles": "Cc1ccc2cc(C(=O)N3CCCC[C@H]3c3ccc(F)cc3)ccc2n1", "score": -0.5035207271575928, "best_so_far": 0.09763296693563461}
+{"call": 41790, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCCC[C@H]1c1ccc(O)cc1", "score": -0.4287833869457245, "best_so_far": 0.09763296693563461}
+{"call": 41791, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.4126388728618622, "best_so_far": 0.09763296693563461}
+{"call": 41792, "smiles": "Cc1cccc(NC(=O)N2CCCC[C@@H]2c2ccccc2F)c1", "score": -1.0283169746398926, "best_so_far": 0.09763296693563461}
+{"call": 41793, "smiles": "Cc1ccccc1[C@H]1CCCCN1C(=O)Nc1ccc(F)cc1", "score": -1.0169907808303833, "best_so_far": 0.09763296693563461}
+{"call": 41794, "smiles": "O=C(Nc1ccc(F)cc1)N1CCCC[C@@H]1c1ccccc1F", "score": -0.9265268445014954, "best_so_far": 0.09763296693563461}
+{"call": 41795, "smiles": "O=C(Nc1ccc(F)nc1)N1CCCC[C@@H]1c1ccccc1F", "score": -0.8481457829475403, "best_so_far": 0.09763296693563461}
+{"call": 41796, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(O)c1", "score": -1.084310531616211, "best_so_far": 0.09763296693563461}
+{"call": 41797, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(C)n1", "score": -0.8933640122413635, "best_so_far": 0.09763296693563461}
+{"call": 41798, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -0.9822222590446472, "best_so_far": 0.09763296693563461}
+{"call": 41799, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -0.9574949145317078, "best_so_far": 0.09763296693563461}
+{"call": 41800, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.9382757544517517, "best_so_far": 0.09763296693563461}
+{"call": 41801, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8252018094062805, "best_so_far": 0.09763296693563461}
+{"call": 41802, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.7996281981468201, "best_so_far": 0.09763296693563461}
+{"call": 41803, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8645582795143127, "best_so_far": 0.09763296693563461}
+{"call": 41804, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@@H]1CC[NH+]2CCC[C@@H]2C1", "score": -0.7890239953994751, "best_so_far": 0.09763296693563461}
+{"call": 41805, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8616315722465515, "best_so_far": 0.09763296693563461}
+{"call": 41806, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@@H]1CC[NH+]2CCC[C@H]2C1", "score": -0.7873294949531555, "best_so_far": 0.09763296693563461}
+{"call": 41807, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8133937120437622, "best_so_far": 0.09763296693563461}
+{"call": 41808, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7999062538146973, "best_so_far": 0.09763296693563461}
+{"call": 41809, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8038169145584106, "best_so_far": 0.09763296693563461}
+{"call": 41810, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8120702505111694, "best_so_far": 0.09763296693563461}
+{"call": 41811, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8702210187911987, "best_so_far": 0.09763296693563461}
+{"call": 41812, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8038196563720703, "best_so_far": 0.09763296693563461}
+{"call": 41813, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.855940043926239, "best_so_far": 0.09763296693563461}
+{"call": 41814, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8022269010543823, "best_so_far": 0.09763296693563461}
+{"call": 41815, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@H]1CC[NH+]2CCC[C@@H]2C1", "score": -0.8452306985855103, "best_so_far": 0.09763296693563461}
+{"call": 41816, "smiles": "C[C@@H]1CCCC[C@H]1[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -0.9030235409736633, "best_so_far": 0.09763296693563461}
+{"call": 41817, "smiles": "Cc1nc2ccc(C(=O)NC[C@H]3CCC[NH+](C)C3)cc2o1", "score": -1.107861876487732, "best_so_far": 0.09763296693563461}
+{"call": 41818, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3607670068740845, "best_so_far": 0.09763296693563461}
+{"call": 41819, "smiles": "O=C1CCC(Cc2ccc(Cl)cc2)N1Cc1ccccc1", "score": -1.3501232862472534, "best_so_far": 0.09763296693563461}
+{"call": 41820, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.125065803527832, "best_so_far": 0.09763296693563461}
+{"call": 41821, "smiles": "O=C(CCc1ccc(F)cc1)NCc1ccc(Br)cc1F", "score": -1.03514564037323, "best_so_far": 0.09763296693563461}
+{"call": 41822, "smiles": "Cc1ccc(C(=O)NC[C@@H]2CCOC3(CCCC3)C2)cn1", "score": -1.5311667919158936, "best_so_far": 0.09763296693563461}
+{"call": 41823, "smiles": "Cc1ccc(C[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cn1", "score": -1.23940110206604, "best_so_far": 0.09763296693563461}
+{"call": 41824, "smiles": "O=C(Nc1ncccc1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8454479575157166, "best_so_far": 0.09763296693563461}
+{"call": 41825, "smiles": "O=C(NC[C@H]1CC2(CCOCC2)CO1)c1ccc(Cl)cn1", "score": -1.5019176006317139, "best_so_far": 0.09763296693563461}
+{"call": 41826, "smiles": "c1ccc(N2Cc3ccc(NCc4cccs4)cc3C2)cc1", "score": -1.2640795707702637, "best_so_far": 0.09763296693563461}
+{"call": 41827, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCO[C@H]2c2ccccc2C)cc1", "score": -1.165860891342163, "best_so_far": 0.09763296693563461}
+{"call": 41828, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1685675382614136, "best_so_far": 0.09763296693563461}
+{"call": 41829, "smiles": "O=C(NCC1CCNCC1)Nc1ccc(F)cc1", "score": -1.6210105419158936, "best_so_far": 0.09763296693563461}
+{"call": 41830, "smiles": "Cc1cccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)c1", "score": -1.2424508333206177, "best_so_far": 0.09763296693563461}
+{"call": 41831, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.1068332195281982, "best_so_far": 0.09763296693563461}
+{"call": 41832, "smiles": "Clc1ccc(OCc2nc(-c3ccc(I)cc3)no2)c(Cl)c1", "score": -0.6420332789421082, "best_so_far": 0.09763296693563461}
+{"call": 41833, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "score": -1.3116955757141113, "best_so_far": 0.09763296693563461}
+{"call": 41834, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8741191029548645, "best_so_far": 0.09763296693563461}
+{"call": 41835, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9482517838478088, "best_so_far": 0.09763296693563461}
+{"call": 41836, "smiles": "C[C@H]1CN(C(=O)NCc2cc3ccccc3o2)CC[NH+]1C", "score": -1.2028298377990723, "best_so_far": 0.09763296693563461}
+{"call": 41837, "smiles": "Cn1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)n1", "score": -0.8395820260047913, "best_so_far": 0.09763296693563461}
+{"call": 41838, "smiles": "CC(C)(CC(=O)[O-])C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.166284203529358, "best_so_far": 0.09763296693563461}
+{"call": 41839, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.196062445640564, "best_so_far": 0.09763296693563461}
+{"call": 41840, "smiles": "Cc1ccc(C[NH+]2CCC(Nc3cccc(O)c3)CC2)cc1", "score": -1.4751783609390259, "best_so_far": 0.09763296693563461}
+{"call": 41841, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.245272159576416, "best_so_far": 0.09763296693563461}
+{"call": 41842, "smiles": "O=C(CCCCc1ccccc1)OCc1ccccc1", "score": -1.7036385536193848, "best_so_far": 0.09763296693563461}
+{"call": 41843, "smiles": "Cc1ccc(Cc2noc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1", "score": -1.1308950185775757, "best_so_far": 0.09763296693563461}
+{"call": 41844, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0667985677719116, "best_so_far": 0.09763296693563461}
+{"call": 41845, "smiles": "CC1CCCCC1C(O)=Nc1ncc(C(=O)Nc2ccc(F)cc2)s1", "score": -0.6923245787620544, "best_so_far": 0.09763296693563461}
+{"call": 41846, "smiles": "O=C(NCc1cc2cc(Br)ccc2o1)c1ccc(Cl)cc1", "score": -0.9504275918006897, "best_so_far": 0.09763296693563461}
+{"call": 41847, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.194631576538086, "best_so_far": 0.09763296693563461}
+{"call": 41848, "smiles": "CS(=O)(=O)[C@@H]1CCC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)C1", "score": -0.9903035163879395, "best_so_far": 0.09763296693563461}
+{"call": 41849, "smiles": "Fc1ccc(-c2noc(-c3ccc4[nH]nc(-c5ccccc5)c4c3)n2)cc1", "score": -0.47830885648727417, "best_so_far": 0.09763296693563461}
+{"call": 41850, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1-c1nc(-c2ccc(Cl)cc2)no1", "score": -0.36397743225097656, "best_so_far": 0.09763296693563461}
+{"call": 41851, "smiles": "Cc1ccc(-c2nc(NC(=O)c3ccc(C)o3)no2)cc1", "score": -1.2144346237182617, "best_so_far": 0.09763296693563461}
+{"call": 41852, "smiles": "O=C(c1ccc(F)cc1)N1CCC(C(O)=NCc2ccccc2)CC1", "score": -1.080601692199707, "best_so_far": 0.09763296693563461}
+{"call": 41853, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0367306470870972, "best_so_far": 0.09763296693563461}
+{"call": 41854, "smiles": "C[C@@H]1CCCN(C(=O)c2ccc(Oc3ccccc3F)cc2)C1", "score": -1.1144931316375732, "best_so_far": 0.09763296693563461}
+{"call": 41855, "smiles": "Cc1cccc(C(=O)Nc2cccc(N=C(O)c3cccnc3)c2)c1", "score": -1.1158827543258667, "best_so_far": 0.09763296693563461}
+{"call": 41856, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.2382175922393799, "best_so_far": 0.09763296693563461}
+{"call": 41857, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1128535270690918, "best_so_far": 0.09763296693563461}
+{"call": 41858, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0754438638687134, "best_so_far": 0.09763296693563461}
+{"call": 41859, "smiles": "Cc1cc(C(=O)N2CC[NH+](Cc3ccc(C)s3)CC2)no1", "score": -1.1039472818374634, "best_so_far": 0.09763296693563461}
+{"call": 41860, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccccc1)c1ccc(F)cc1Cl", "score": -0.9783117771148682, "best_so_far": 0.09763296693563461}
+{"call": 41861, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Br)cc2)on1", "score": -1.1142785549163818, "best_so_far": 0.09763296693563461}
+{"call": 41862, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2cccc(F)c2)cc1", "score": -1.5496444702148438, "best_so_far": 0.09763296693563461}
+{"call": 41863, "smiles": "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -1.1049139499664307, "best_so_far": 0.09763296693563461}
+{"call": 41864, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(Cl)cc2F)CC1", "score": -0.940740168094635, "best_so_far": 0.09763296693563461}
+{"call": 41865, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccsc3)CC2)cc1", "score": -1.3005238771438599, "best_so_far": 0.09763296693563461}
+{"call": 41866, "smiles": "CCc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0001864433288574, "best_so_far": 0.09763296693563461}
+{"call": 41867, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.973730742931366, "best_so_far": 0.09763296693563461}
+{"call": 41868, "smiles": "N#Cc1ccc(NC(=O)c2ccc(N3CCCC3)nc2)cc1", "score": -1.2251673936843872, "best_so_far": 0.09763296693563461}
+{"call": 41869, "smiles": "C[C@H]1CC(=O)N(c2ccc(NC(=O)c3ccccc3)cc2)C1", "score": -1.3101288080215454, "best_so_far": 0.09763296693563461}
+{"call": 41870, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1053436994552612, "best_so_far": 0.09763296693563461}
+{"call": 41871, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1587603092193604, "best_so_far": 0.09763296693563461}
+{"call": 41872, "smiles": "N#Cc1ccc(N2CCC(NC(=O)N3CCCC3)CC2)cc1", "score": -1.2506003379821777, "best_so_far": 0.09763296693563461}
+{"call": 41873, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1688655614852905, "best_so_far": 0.09763296693563461}
+{"call": 41874, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ncccc3F)C2)cc1", "score": -0.9035376906394958, "best_so_far": 0.09763296693563461}
+{"call": 41875, "smiles": "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "score": -1.5514087677001953, "best_so_far": 0.09763296693563461}
+{"call": 41876, "smiles": "O=CNCC1CCOCC1", "score": -1.9949166774749756, "best_so_far": 0.09763296693563461}
+{"call": 41877, "smiles": "CC[NH+]1CC[C@@H](CNC(=O)c2ccc(Cl)nc2)C1", "score": -1.334911823272705, "best_so_far": 0.09763296693563461}
+{"call": 41878, "smiles": "Cc1ccc(F)c(NC(=O)N2CCC(C(F)(F)F)CC2)c1", "score": -0.7995409369468689, "best_so_far": 0.09763296693563461}
+{"call": 41879, "smiles": "O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1CCCN(C(=O)[O-])C1", "score": -0.9291988015174866, "best_so_far": 0.09763296693563461}
+{"call": 41880, "smiles": "CC(C)(c1nc(-c2ccc(F)cc2)no1)[S+]([O-])Cc1ccccc1", "score": -1.0896230936050415, "best_so_far": 0.09763296693563461}
+{"call": 41881, "smiles": "Cn1cc(-c2nc(-c3ccc(F)cc3)no2)c(-c2ccc(Cl)cc2)n1", "score": -0.39860621094703674, "best_so_far": 0.09763296693563461}
+{"call": 41882, "smiles": "Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)c(-c2ccc(Cl)cc2)n1", "score": -0.31836894154548645, "best_so_far": 0.09763296693563461}
+{"call": 41883, "smiles": "Cc1ccc(-c2noc(-c3ccc(C(=O)N4CCOCC4)cc3)n2)cc1", "score": -0.9056724309921265, "best_so_far": 0.09763296693563461}
+{"call": 41884, "smiles": "Brc1ccc(Cc2nc([C@H]3C[C@H]3c3ccccc3)no2)cc1", "score": -1.089801549911499, "best_so_far": 0.09763296693563461}
+{"call": 41885, "smiles": "N#Cc1ccc(-c2nc(-c3ccc(-c4ccc(F)cc4)cc3)no2)cc1", "score": -0.7423078417778015, "best_so_far": 0.09763296693563461}
+{"call": 41886, "smiles": "Cc1ccc(-c2nn(C)cc2-c2nc(-c3ccc(F)cc3)no2)cc1", "score": -0.534964919090271, "best_so_far": 0.09763296693563461}
+{"call": 41887, "smiles": "C[C@@H](Oc1ccc(Cl)cc1)c1nc(-c2ccc(Br)cc2)no1", "score": -0.87850421667099, "best_so_far": 0.09763296693563461}
+{"call": 41888, "smiles": "O=C([O-])C1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1", "score": -1.0044095516204834, "best_so_far": 0.09763296693563461}
+{"call": 41889, "smiles": "Cc1ccc(NC(=O)N2CCC(C(C)(C)O)CC2)c(F)c1", "score": -1.1179649829864502, "best_so_far": 0.09763296693563461}
+{"call": 41890, "smiles": "CCCCC(=O)NC1CCN(C(=O)c2ccc(Cl)nc2)CC1", "score": -1.0579454898834229, "best_so_far": 0.09763296693563461}
+{"call": 41891, "smiles": "Cc1ccc(O)c(NC(=O)N2CCC(C(F)(F)F)CC2)c1", "score": -1.0203496217727661, "best_so_far": 0.09763296693563461}
+{"call": 41892, "smiles": "C[C@@H]1CCC[C@H](C(=O)NCC(=O)c2ccc(F)cc2)C1", "score": -1.3792774677276611, "best_so_far": 0.09763296693563461}
+{"call": 41893, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9126243591308594, "best_so_far": 0.09763296693563461}
+{"call": 41894, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9307411909103394, "best_so_far": 0.09763296693563461}
+{"call": 41895, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)C1", "score": -1.1510200500488281, "best_so_far": 0.09763296693563461}
+{"call": 41896, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](C(=O)[O-])C2)cc1F", "score": -1.0743776559829712, "best_so_far": 0.09763296693563461}
+{"call": 41897, "smiles": "Cc1cc(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)ccc1I", "score": -0.9363089799880981, "best_so_far": 0.09763296693563461}
+{"call": 41898, "smiles": "Nc1cc(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)ccc1F", "score": -0.9994358420372009, "best_so_far": 0.09763296693563461}
+{"call": 41899, "smiles": "O=C([O-])[C@@H]1CCCN(C(=O)Nc2ccc(F)c(F)c2)C1", "score": -1.0040091276168823, "best_so_far": 0.09763296693563461}
+{"call": 41900, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cs1", "score": -1.1514527797698975, "best_so_far": 0.09763296693563461}
+{"call": 41901, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.111685872077942, "best_so_far": 0.09763296693563461}
+{"call": 41902, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.1140162944793701, "best_so_far": 0.09763296693563461}
+{"call": 41903, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccon3)CC2)cc1", "score": -1.179921269416809, "best_so_far": 0.09763296693563461}
+{"call": 41904, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)nc3)CC2)cc1", "score": -1.0672333240509033, "best_so_far": 0.09763296693563461}
+{"call": 41905, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c1", "score": -1.1177946329116821, "best_so_far": 0.09763296693563461}
+{"call": 41906, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8470654487609863, "best_so_far": 0.09763296693563461}
+{"call": 41907, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0328236818313599, "best_so_far": 0.09763296693563461}
+{"call": 41908, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.150881052017212, "best_so_far": 0.09763296693563461}
+{"call": 41909, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.0572137832641602, "best_so_far": 0.09763296693563461}
+{"call": 41910, "smiles": "Cc1nn(-c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1F", "score": -0.6753504872322083, "best_so_far": 0.09763296693563461}
+{"call": 41911, "smiles": "O=C(Nc1ccc(F)nc1)[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.0267093181610107, "best_so_far": 0.09763296693563461}
+{"call": 41912, "smiles": "Cn1cc(-c2nc(-c3ccc(F)cc3)no2)c(-c2ccc(F)cc2)n1", "score": -0.46515217423439026, "best_so_far": 0.09763296693563461}
+{"call": 41913, "smiles": "Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)c(-c2ccc(F)cc2)n1", "score": -0.40294086933135986, "best_so_far": 0.09763296693563461}
+{"call": 41914, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1-c1nc(-c2ccc(Cl)cc2)no1", "score": -0.45898327231407166, "best_so_far": 0.09763296693563461}
+{"call": 41915, "smiles": "Cc1ccc(-c2nn(C)cc2-c2nc(-c3ccc(F)cc3)no2)cc1", "score": -0.5353355407714844, "best_so_far": 0.09763296693563461}
+{"call": 41916, "smiles": "Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)c(-c2ccc(F)cc2)n1", "score": -0.4974859654903412, "best_so_far": 0.09763296693563461}
+{"call": 41917, "smiles": "Cn1cc(-c2nc(-c3ccc(F)cc3)no2)c(-c2ccc(Cl)cc2)n1", "score": -0.39858266711235046, "best_so_far": 0.09763296693563461}
+{"call": 41918, "smiles": "Cc1noc(-c2ccc(F)cc2)c1-c1nc(-c2ccc(F)cc2)no1", "score": -0.4823087453842163, "best_so_far": 0.09763296693563461}
+{"call": 41919, "smiles": "Cc1ccc(-c2noc(-c3c(C)cnn3-c3ccc(C)cc3)n2)cc1", "score": -0.6088629364967346, "best_so_far": 0.09763296693563461}
+{"call": 41920, "smiles": "Cc1ccc(-c2noc(-c3cn(C)nc3-c3ccc(F)cc3)n2)cc1", "score": -0.5368397831916809, "best_so_far": 0.09763296693563461}
+{"call": 41921, "smiles": "Cc1ccc(-c2noc(-c3cn(C)nc3-c3ccc(F)cc3)n2)cc1", "score": -0.6030722260475159, "best_so_far": 0.09763296693563461}
+{"call": 41922, "smiles": "Cc1ccc(-c2noc(-c3cn(C)nc3-c3ccc(F)cc3)n2)cc1", "score": -0.6299262046813965, "best_so_far": 0.09763296693563461}
+{"call": 41923, "smiles": "Cn1ncc(-c2nc(-c3ccc(F)cc3)no2)c1-c1ccc(F)cc1", "score": -0.41604307293891907, "best_so_far": 0.09763296693563461}
+{"call": 41924, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.1771368980407715, "best_so_far": 0.09763296693563461}
+{"call": 41925, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(O)c1", "score": -1.1395809650421143, "best_so_far": 0.09763296693563461}
+{"call": 41926, "smiles": "O=C(Nc1ccc(-c2ccccc2)nc1)c1ccc(Cl)cc1F", "score": -0.8827291131019592, "best_so_far": 0.09763296693563461}
+{"call": 41927, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0745811462402344, "best_so_far": 0.09763296693563461}
+{"call": 41928, "smiles": "N#Cc1ccc(-c2nc(-c3ccc(-c4ccc(I)cc4)cc3)no2)cc1", "score": -0.6248628497123718, "best_so_far": 0.09763296693563461}
+{"call": 41929, "smiles": "N#Cc1ccc(-c2nc(-c3ccc(-c4ccc(Br)cc4)cc3)no2)cc1", "score": -0.6612358689308167, "best_so_far": 0.09763296693563461}
+{"call": 41930, "smiles": "N#Cc1ccc(-c2nc(-c3ccc(-c4ccc(I)cc4)nc3)no2)cc1", "score": -0.5358830690383911, "best_so_far": 0.09763296693563461}
+{"call": 41931, "smiles": "N#Cc1ccc(-c2nc(-c3ccc(-c4ccc(N)cc4)cc3)no2)cc1", "score": -0.7597686052322388, "best_so_far": 0.09763296693563461}
+{"call": 41932, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0124707221984863, "best_so_far": 0.09763296693563461}
+{"call": 41933, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9675147533416748, "best_so_far": 0.09763296693563461}
+{"call": 41934, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0441958904266357, "best_so_far": 0.09763296693563461}
+{"call": 41935, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9506627321243286, "best_so_far": 0.09763296693563461}
+{"call": 41936, "smiles": "C[C@@H](c1ccc(F)cc1)c1noc(Cc2ccc(Cl)cc2)n1", "score": -0.8856433629989624, "best_so_far": 0.09763296693563461}
+{"call": 41937, "smiles": "C[C@@H](c1ccc(Br)cc1)c1nc(Cc2ccc(F)cc2)no1", "score": -0.8586732745170593, "best_so_far": 0.09763296693563461}
+{"call": 41938, "smiles": "C[C@H](c1ccc(Br)cc1)c1noc(Cc2ccc(F)cc2)n1", "score": -0.860202968120575, "best_so_far": 0.09763296693563461}
+{"call": 41939, "smiles": "CN(Cc1nc(-c2ccc(F)cc2)no1)c1ccc(F)cc1", "score": -0.9634362459182739, "best_so_far": 0.09763296693563461}
+{"call": 41940, "smiles": "O=C(c1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)N1CCOCC1", "score": -0.7941332459449768, "best_so_far": 0.09763296693563461}
+{"call": 41941, "smiles": "N#Cc1ccc(-c2nc(-c3ccc(F)cc3)no2)c(N2CCOCC2)c1", "score": -0.7014678120613098, "best_so_far": 0.09763296693563461}
+{"call": 41942, "smiles": "O=C(c1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)N1CCOCC1", "score": -0.7869865298271179, "best_so_far": 0.09763296693563461}
+{"call": 41943, "smiles": "[O-][S+](c1ccccc1-c1nc(-c2ccc(F)cc2)no1)N1CCOCC1", "score": -0.7801395654678345, "best_so_far": 0.09763296693563461}
+{"call": 41944, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)CC1)c1ccc(F)cc1", "score": -1.2708845138549805, "best_so_far": 0.09763296693563461}
+{"call": 41945, "smiles": "O=C(NCc1ccccc1)c1cc(Cl)c2c(c1)OCCO2", "score": -1.1727068424224854, "best_so_far": 0.09763296693563461}
+{"call": 41946, "smiles": "Cn1cc(NC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)cn1", "score": -0.9282468557357788, "best_so_far": 0.09763296693563461}
+{"call": 41947, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc12", "score": -0.826143741607666, "best_so_far": 0.09763296693563461}
+{"call": 41948, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)C1CCCCC1", "score": -0.8667309284210205, "best_so_far": 0.09763296693563461}
+{"call": 41949, "smiles": "O=C(CCc1ccccc1)Nc1ccnc(-c2ccccc2)c1", "score": -1.4962290525436401, "best_so_far": 0.09763296693563461}
+{"call": 41950, "smiles": "CC[NH+]1CCN(C(=O)c2cn(-c3ccc(Cl)cc3)nc2C)CC1", "score": -0.7188238501548767, "best_so_far": 0.09763296693563461}
+{"call": 41951, "smiles": "Cc1ccc(C)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1", "score": -1.134065866470337, "best_so_far": 0.09763296693563461}
+{"call": 41952, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.5240721702575684, "best_so_far": 0.09763296693563461}
+{"call": 41953, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1cc(F)ccc1F", "score": -0.8852012157440186, "best_so_far": 0.09763296693563461}
+{"call": 41954, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38953232765197754, "best_so_far": 0.09763296693563461}
+{"call": 41955, "smiles": "O=C(COc1ccc(F)cc1)N1CCN(c2ccccc2)CC1", "score": -1.3756093978881836, "best_so_far": 0.09763296693563461}
+{"call": 41956, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.352170705795288, "best_so_far": 0.09763296693563461}
+{"call": 41957, "smiles": "CC1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.222969889640808, "best_so_far": 0.09763296693563461}
+{"call": 41958, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0625571012496948, "best_so_far": 0.09763296693563461}
+{"call": 41959, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9168379902839661, "best_so_far": 0.09763296693563461}
+{"call": 41960, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.3322672843933105, "best_so_far": 0.09763296693563461}
+{"call": 41961, "smiles": "COc1ccc(C(=O)N2CCC([NH+]3CCN(C)CC3)CC2)cc1", "score": -1.1185595989227295, "best_so_far": 0.09763296693563461}
+{"call": 41962, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8265919089317322, "best_so_far": 0.09763296693563461}
+{"call": 41963, "smiles": "O=C(NCc1cccc(F)c1)c1ccc2c(c1)OCCO2", "score": -1.3114795684814453, "best_so_far": 0.09763296693563461}
+{"call": 41964, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1379796266555786, "best_so_far": 0.09763296693563461}
+{"call": 41965, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2102566957473755, "best_so_far": 0.09763296693563461}
+{"call": 41966, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8000085949897766, "best_so_far": 0.09763296693563461}
+{"call": 41967, "smiles": "Oc1ccc(Oc2ccc(Br)cc2CN2CCOCC2)cc1", "score": -1.3181062936782837, "best_so_far": 0.09763296693563461}
+{"call": 41968, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2851247787475586, "best_so_far": 0.09763296693563461}
+{"call": 41969, "smiles": "O=C(c1ccccc1)N1CCCC(C(O)=NCc2ccc(O)cc2)C1", "score": -1.177653193473816, "best_so_far": 0.09763296693563461}
+{"call": 41970, "smiles": "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)n1", "score": -0.701265811920166, "best_so_far": 0.09763296693563461}
+{"call": 41971, "smiles": "Nc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.368316888809204, "best_so_far": 0.09763296693563461}
+{"call": 41972, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.1437218189239502, "best_so_far": 0.09763296693563461}
+{"call": 41973, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.056087613105774, "best_so_far": 0.09763296693563461}
+{"call": 41974, "smiles": "Cc1ccc(C(=O)NCc2cn(C)c3ccccc23)cn1", "score": -1.1451433897018433, "best_so_far": 0.09763296693563461}
+{"call": 41975, "smiles": "O=C1CCC(NC(=O)[C@H]2CCC[NH+](C3CCCCC3)C2)CC1", "score": -1.2626012563705444, "best_so_far": 0.09763296693563461}
+{"call": 41976, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5207509398460388, "best_so_far": 0.09763296693563461}
+{"call": 41977, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.914951503276825, "best_so_far": 0.09763296693563461}
+{"call": 41978, "smiles": "O=C(Cc1ccn[nH]1)Nc1nc(-c2ccc(Cl)cc2)cs1", "score": -1.0105974674224854, "best_so_far": 0.09763296693563461}
+{"call": 41979, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.1902735233306885, "best_so_far": 0.09763296693563461}
+{"call": 41980, "smiles": "O=C1NC[C@@H]2CCCCN12", "score": -1.8565785884857178, "best_so_far": 0.09763296693563461}
+{"call": 41981, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2004177570343018, "best_so_far": 0.09763296693563461}
+{"call": 41982, "smiles": "O=C(NC1CCOC(c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.0163240432739258, "best_so_far": 0.09763296693563461}
+{"call": 41983, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9715983271598816, "best_so_far": 0.09763296693563461}
+{"call": 41984, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -0.9941591024398804, "best_so_far": 0.09763296693563461}
+{"call": 41985, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)nc3)CC2)cc1", "score": -1.0739765167236328, "best_so_far": 0.09763296693563461}
+{"call": 41986, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.060827374458313, "best_so_far": 0.09763296693563461}
+{"call": 41987, "smiles": "O=C(c1ccccc1)N1CCN(CCc2ccc(F)cc2)CC1", "score": -1.3449448347091675, "best_so_far": 0.09763296693563461}
+{"call": 41988, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(F)cc2)C1", "score": -1.3342279195785522, "best_so_far": 0.09763296693563461}
+{"call": 41989, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.1606849431991577, "best_so_far": 0.09763296693563461}
+{"call": 41990, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.328095555305481, "best_so_far": 0.09763296693563461}
+{"call": 41991, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6675806641578674, "best_so_far": 0.09763296693563461}
+{"call": 41992, "smiles": "O=C(CNc1ccccc1Cl)N1CCN(c2ccccc2)CC1", "score": -1.1176685094833374, "best_so_far": 0.09763296693563461}
+{"call": 41993, "smiles": "Cc1ccc(CC(=O)N[C@H]2CCO[C@H]2c2ccccc2)o1", "score": -1.59695303440094, "best_so_far": 0.09763296693563461}
+{"call": 41994, "smiles": "O=C(Cc1ccccc1Cl)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.313542366027832, "best_so_far": 0.09763296693563461}
+{"call": 41995, "smiles": "O=C(Cc1ccccc1Br)N[C@@H]1CC[NH2+]C[C@H]1c1ccccc1", "score": -1.0611323118209839, "best_so_far": 0.09763296693563461}
+{"call": 41996, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2cccc(F)c2)CC1", "score": -1.1048208475112915, "best_so_far": 0.09763296693563461}
+{"call": 41997, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nc1)N1CCOC2(CC[NH2+]CC2)C1", "score": -0.9941677451133728, "best_so_far": 0.09763296693563461}
+{"call": 41998, "smiles": "Cc1ccc(N2CCN(C(=O)C3CC4(CCCCC4)CCO3)CC2)cc1", "score": -1.1176692247390747, "best_so_far": 0.09763296693563461}
+{"call": 41999, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Br)c1", "score": -1.0103379487991333, "best_so_far": 0.09763296693563461}
+{"call": 42000, "smiles": "Cc1cc(CNC(=O)C2CCCCC2)ccc1[N+](=O)[O-]", "score": -1.4764117002487183, "best_so_far": 0.09763296693563461}
+{"call": 42001, "smiles": "Cc1cc(Br)ccc1C(=O)NC1CC[NH+](C2CCOCC2)CC1", "score": -0.9523143768310547, "best_so_far": 0.09763296693563461}
+{"call": 42002, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(C3CCOCC3)C2=O)cc1", "score": -1.2093335390090942, "best_so_far": 0.09763296693563461}
+{"call": 42003, "smiles": "Cc1ccc(C(=O)N2CCC(Nc3ncccc3O)CC2)cc1", "score": -1.025564432144165, "best_so_far": 0.09763296693563461}
+{"call": 42004, "smiles": "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "score": -1.2594146728515625, "best_so_far": 0.09763296693563461}
+{"call": 42005, "smiles": "CCCCc1ccc(C(=O)NCc2ccccc2)cc1", "score": -1.6070376634597778, "best_so_far": 0.09763296693563461}
+{"call": 42006, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2108616828918457, "best_so_far": 0.09763296693563461}
+{"call": 42007, "smiles": "c1ccc(-c2ccc(CN3CCCC3c3ccccc3)cc2)cc1", "score": -1.477798581123352, "best_so_far": 0.09763296693563461}
+{"call": 42008, "smiles": "Nc1ccccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.2167479991912842, "best_so_far": 0.09763296693563461}
+{"call": 42009, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4410862624645233, "best_so_far": 0.09763296693563461}
+{"call": 42010, "smiles": "O=C([C@@H]1CCc2cc(F)ccc2C1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.582058846950531, "best_so_far": 0.09763296693563461}
+{"call": 42011, "smiles": "CN1CCCc2cc(C(=O)N3CCC(c4ccc(O)cc4)CC3)ccc21", "score": -0.6245598196983337, "best_so_far": 0.09763296693563461}
+{"call": 42012, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274303436279297, "best_so_far": 0.09763296693563461}
+{"call": 42013, "smiles": "O=C(Cc1cc(F)cc(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7576538920402527, "best_so_far": 0.09763296693563461}
+{"call": 42014, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8002004623413086, "best_so_far": 0.09763296693563461}
+{"call": 42015, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(N)c3)CC2)cc1", "score": -0.8827056884765625, "best_so_far": 0.09763296693563461}
+{"call": 42016, "smiles": "Cc1ccc(-c2nc(NC(=O)c3cnc(C)s3)cs2)cc1", "score": -0.821138858795166, "best_so_far": 0.09763296693563461}
+{"call": 42017, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9539237022399902, "best_so_far": 0.09763296693563461}
+{"call": 42018, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.105893850326538, "best_so_far": 0.09763296693563461}
+{"call": 42019, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0563898086547852, "best_so_far": 0.09763296693563461}
+{"call": 42020, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(O)cc1Cl", "score": -1.1116920709609985, "best_so_far": 0.09763296693563461}
+{"call": 42021, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.9683359861373901, "best_so_far": 0.09763296693563461}
+{"call": 42022, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1Cl", "score": -0.884087860584259, "best_so_far": 0.09763296693563461}
+{"call": 42023, "smiles": "O=C(Nc1ccc(Br)cc1O)c1ccc(C2CCOCC2)cc1", "score": -1.038502812385559, "best_so_far": 0.09763296693563461}
+{"call": 42024, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.3847559690475464, "best_so_far": 0.09763296693563461}
+{"call": 42025, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.160744071006775, "best_so_far": 0.09763296693563461}
+{"call": 42026, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0830559730529785, "best_so_far": 0.09763296693563461}
+{"call": 42027, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.1387641429901123, "best_so_far": 0.09763296693563461}
+{"call": 42028, "smiles": "CC(C)C(=O)N1CCN(C(=O)c2ccc(C(C)C)cc2)CC1", "score": -0.9071367979049683, "best_so_far": 0.09763296693563461}
+{"call": 42029, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0159646272659302, "best_so_far": 0.09763296693563461}
+{"call": 42030, "smiles": "O=C(c1ccc(CO)cc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0829544067382812, "best_so_far": 0.09763296693563461}
+{"call": 42031, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.9310184121131897, "best_so_far": 0.09763296693563461}
+{"call": 42032, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCOC2(CCCCC2)C1", "score": -1.096192717552185, "best_so_far": 0.09763296693563461}
+{"call": 42033, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6192547678947449, "best_so_far": 0.09763296693563461}
+{"call": 42034, "smiles": "Cc1ccc(C(=O)N2CCO[C@@]3(CCCN(c4ccccc4)C3)C2)cc1", "score": -1.3743749856948853, "best_so_far": 0.09763296693563461}
+{"call": 42035, "smiles": "O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCCC2(CC[NH2+]CC2)C1", "score": -0.9446598291397095, "best_so_far": 0.09763296693563461}
+{"call": 42036, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(O)cc3)C2)n[nH]1", "score": -1.1490671634674072, "best_so_far": 0.09763296693563461}
+{"call": 42037, "smiles": "C[C@@H]1C[C@H](C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)CCO1", "score": -1.1557958126068115, "best_so_far": 0.09763296693563461}
+{"call": 42038, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2403262853622437, "best_so_far": 0.09763296693563461}
+{"call": 42039, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.0972222089767456, "best_so_far": 0.09763296693563461}
+{"call": 42040, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.61454176902771, "best_so_far": 0.09763296693563461}
+{"call": 42041, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5182065963745117, "best_so_far": 0.09763296693563461}
+{"call": 42042, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.44618964195251465, "best_so_far": 0.09763296693563461}
+{"call": 42043, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5198653936386108, "best_so_far": 0.09763296693563461}
+{"call": 42044, "smiles": "O=C([C@H]1CCCS(=O)(=O)CC1)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0363866090774536, "best_so_far": 0.09763296693563461}
+{"call": 42045, "smiles": "O=C([C@H]1CC[NH+](C2CCOCC2)C1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8652011156082153, "best_so_far": 0.09763296693563461}
+{"call": 42046, "smiles": "O=C([C@H]1CC[NH+](C2CCOCC2)C1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.844284176826477, "best_so_far": 0.09763296693563461}
+{"call": 42047, "smiles": "O=C([C@@H]1CCCCC12CCCCC2)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8428553342819214, "best_so_far": 0.09763296693563461}
+{"call": 42048, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842307209968567, "best_so_far": 0.09763296693563461}
+{"call": 42049, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.7357157468795776, "best_so_far": 0.09763296693563461}
+{"call": 42050, "smiles": "Cc1ccc(N2CCN(C(=O)c3cnc4cc(Cl)ccc4c3)CC2)cc1", "score": -0.5417365431785583, "best_so_far": 0.09763296693563461}
+{"call": 42051, "smiles": "O=C(c1cnc2cc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3423556685447693, "best_so_far": 0.09763296693563461}
+{"call": 42052, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.6767604351043701, "best_so_far": 0.09763296693563461}
+{"call": 42053, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.737739086151123, "best_so_far": 0.09763296693563461}
+{"call": 42054, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6491501927375793, "best_so_far": 0.09763296693563461}
+{"call": 42055, "smiles": "Cc1ccc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5156107544898987, "best_so_far": 0.09763296693563461}
+{"call": 42056, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6603973507881165, "best_so_far": 0.09763296693563461}
+{"call": 42057, "smiles": "Nc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.7515576481819153, "best_so_far": 0.09763296693563461}
+{"call": 42058, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1", "score": -0.73698490858078, "best_so_far": 0.09763296693563461}
+{"call": 42059, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(F)c3)CC2)cc1", "score": -0.8655489683151245, "best_so_far": 0.09763296693563461}
+{"call": 42060, "smiles": "Cc1cc(C)cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -1.0004287958145142, "best_so_far": 0.09763296693563461}
+{"call": 42061, "smiles": "Cc1ccc(CC(=O)N2CCN(c3cc(F)cc(F)c3)CC2)cc1", "score": -0.9318860769271851, "best_so_far": 0.09763296693563461}
+{"call": 42062, "smiles": "O=C(Cc1cc(F)cc(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8514909148216248, "best_so_far": 0.09763296693563461}
+{"call": 42063, "smiles": "O=C(Cc1cc(F)cc(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6941762566566467, "best_so_far": 0.09763296693563461}
+{"call": 42064, "smiles": "O=C(Cc1ccc(O)c(O)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9501228332519531, "best_so_far": 0.09763296693563461}
+{"call": 42065, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1O", "score": -0.9043796062469482, "best_so_far": 0.09763296693563461}
+{"call": 42066, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(F)c3)CC2)cc1", "score": -0.9577603340148926, "best_so_far": 0.09763296693563461}
+{"call": 42067, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.663690984249115, "best_so_far": 0.09763296693563461}
+{"call": 42068, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)cs1", "score": -0.9456561207771301, "best_so_far": 0.09763296693563461}
+{"call": 42069, "smiles": "Cc1[nH+]cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0391005277633667, "best_so_far": 0.09763296693563461}
+{"call": 42070, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.3481638431549072, "best_so_far": 0.09763296693563461}
+{"call": 42071, "smiles": "Cc1[nH]c(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)c[nH+]1", "score": -0.8367937803268433, "best_so_far": 0.09763296693563461}
+{"call": 42072, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9842017292976379, "best_so_far": 0.09763296693563461}
+{"call": 42073, "smiles": "Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)c1", "score": -1.1113321781158447, "best_so_far": 0.09763296693563461}
+{"call": 42074, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4449896514415741, "best_so_far": 0.09763296693563461}
+{"call": 42075, "smiles": "C[C@H]1COCCN1c1ccc(NC(=O)c2ccc(Br)cc2)cc1", "score": -1.0779651403427124, "best_so_far": 0.09763296693563461}
+{"call": 42076, "smiles": "Cc1ccc([C@H]2C[C@H](NC(=O)c3ccccc3Cl)CCO2)cc1", "score": -1.1924241781234741, "best_so_far": 0.09763296693563461}
+{"call": 42077, "smiles": "Cc1ncsc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.617251455783844, "best_so_far": 0.09763296693563461}
+{"call": 42078, "smiles": "CO[C@@H]1CCN(C(=O)NCc2ccc(Br)cc2)C1", "score": -1.570414423942566, "best_so_far": 0.09763296693563461}
+{"call": 42079, "smiles": "Cc1nc(-c2ccc(NC(=O)CC3CCCC3)cc2)n[nH]1", "score": -1.1505749225616455, "best_so_far": 0.09763296693563461}
+{"call": 42080, "smiles": "CC(C)CCC(=O)N1CCC[C@@H](NC(=O)C2CCCCC2)C1", "score": -1.2902467250823975, "best_so_far": 0.09763296693563461}
+{"call": 42081, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1884098052978516, "best_so_far": 0.09763296693563461}
+{"call": 42082, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0315288305282593, "best_so_far": 0.09763296693563461}
+{"call": 42083, "smiles": "COc1ccc(CNC(=O)N2CCC(O)C2)cc1", "score": -1.6425518989562988, "best_so_far": 0.09763296693563461}
+{"call": 42084, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.1945126056671143, "best_so_far": 0.09763296693563461}
+{"call": 42085, "smiles": "O=C(N[C@H]1CCCCC[C@@H]1c1ccccc1)c1ccc(Br)cc1", "score": -1.0950520038604736, "best_so_far": 0.09763296693563461}
+{"call": 42086, "smiles": "CC(C)[C@H](C(=O)NCc1ccccc1)c1ccc(Cl)cc1", "score": -1.4022372961044312, "best_so_far": 0.09763296693563461}
+{"call": 42087, "smiles": "Fc1ccc(CNc2ncccc2-c2ccc(Br)cc2)cc1", "score": -0.9452974796295166, "best_so_far": 0.09763296693563461}
+{"call": 42088, "smiles": "Oc1ccc(C[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "score": -1.4170866012573242, "best_so_far": 0.09763296693563461}
+{"call": 42089, "smiles": "O=C(NCCc1ccccc1)c1ccc2c(c1)CCCC2=O", "score": -1.2146995067596436, "best_so_far": 0.09763296693563461}
+{"call": 42090, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)cn1", "score": -1.0840253829956055, "best_so_far": 0.09763296693563461}
+{"call": 42091, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "score": -1.0475682020187378, "best_so_far": 0.09763296693563461}
+{"call": 42092, "smiles": "CN(C[C@@H]1CCCO1)C(=O)Nc1cccc(F)c1", "score": -1.6174471378326416, "best_so_far": 0.09763296693563461}
+{"call": 42093, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(I)cc1", "score": -0.9921185374259949, "best_so_far": 0.09763296693563461}
+{"call": 42094, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.03874933719635, "best_so_far": 0.09763296693563461}
+{"call": 42095, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(Br)cc2)C1", "score": -1.3538860082626343, "best_so_far": 0.09763296693563461}
+{"call": 42096, "smiles": "CC1(C)CCN(c2ccc(NC(=O)[C@H]3CC[NH2+]C3)cc2)C1", "score": -1.3890869617462158, "best_so_far": 0.09763296693563461}
+{"call": 42097, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)C2=O)cc1", "score": -1.5269393920898438, "best_so_far": 0.09763296693563461}
+{"call": 42098, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ncccc3Cl)CC2)cc1", "score": -0.8676010370254517, "best_so_far": 0.09763296693563461}
+{"call": 42099, "smiles": "Cc1ccc(C(=O)N2CCC[C@@]3(CC[NH+](CC(F)(F)F)C3)C2)cn1", "score": -0.8252924084663391, "best_so_far": 0.09763296693563461}
+{"call": 42100, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9632297158241272, "best_so_far": 0.09763296693563461}
+{"call": 42101, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1O", "score": -1.4979175329208374, "best_so_far": 0.09763296693563461}
+{"call": 42102, "smiles": "Cc1cc(NCc2ccc(C3CCCCC3)cc2)ccc1Br", "score": -1.068560242652893, "best_so_far": 0.09763296693563461}
+{"call": 42103, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -1.0088163614273071, "best_so_far": 0.09763296693563461}
+{"call": 42104, "smiles": "N=C(O)C(C(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1", "score": -1.0441844463348389, "best_so_far": 0.09763296693563461}
+{"call": 42105, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5242518186569214, "best_so_far": 0.09763296693563461}
+{"call": 42106, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1", "score": -1.1441843509674072, "best_so_far": 0.09763296693563461}
+{"call": 42107, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1905198097229004, "best_so_far": 0.09763296693563461}
+{"call": 42108, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1305468082427979, "best_so_far": 0.09763296693563461}
+{"call": 42109, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccc(F)cc1", "score": -1.0992215871810913, "best_so_far": 0.09763296693563461}
+{"call": 42110, "smiles": "Cc1cc(O)ccc1C(=O)NC1CCC(c2ccccc2)CC1", "score": -1.225306510925293, "best_so_far": 0.09763296693563461}
+{"call": 42111, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.9653579592704773, "best_so_far": 0.09763296693563461}
+{"call": 42112, "smiles": "O=C(c1cc(-c2ccc(Cl)cc2)[nH]n1)N1CCOCC2(CCCCC2)C1", "score": -0.8956140279769897, "best_so_far": 0.09763296693563461}
+{"call": 42113, "smiles": "O=C(c1ccn(-c2ccc(F)cc2)n1)N1CCC[C@@H](C2CCOCC2)C1", "score": -0.8005521893501282, "best_so_far": 0.09763296693563461}
+{"call": 42114, "smiles": "O=C(c1csc(-c2ccc(F)cc2)n1)N1CCOCC2(CCCCC2)C1", "score": -0.8784105777740479, "best_so_far": 0.09763296693563461}
+{"call": 42115, "smiles": "O=C([C@H]1CCCC[C@@H]1C1CC1)N1CCC(c2ccccc2)CC1", "score": -1.0153570175170898, "best_so_far": 0.09763296693563461}
+{"call": 42116, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(F)nc1", "score": -1.2869409322738647, "best_so_far": 0.09763296693563461}
+{"call": 42117, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.046485185623169, "best_so_far": 0.09763296693563461}
+{"call": 42118, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9846612811088562, "best_so_far": 0.09763296693563461}
+{"call": 42119, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.3001184463500977, "best_so_far": 0.09763296693563461}
+{"call": 42120, "smiles": "O=C(NCc1ccccc1)Nc1ccc(Cl)cc1", "score": -1.6113674640655518, "best_so_far": 0.09763296693563461}
+{"call": 42121, "smiles": "CC(C)CC(=O)N[C@@H]1CCC[NH+](Cc2cccc(Cl)c2)C1", "score": -1.291809320449829, "best_so_far": 0.09763296693563461}
+{"call": 42122, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nc2)cc1", "score": -1.0619804859161377, "best_so_far": 0.09763296693563461}
+{"call": 42123, "smiles": "Cc1oc2ccccc2c1C(=O)NCc1ccc(N)cc1", "score": -1.1418713331222534, "best_so_far": 0.09763296693563461}
+{"call": 42124, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCC[C@@H](c2cccc(Cl)c2)C1", "score": -0.9714481830596924, "best_so_far": 0.09763296693563461}
+{"call": 42125, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.3145794868469238, "best_so_far": 0.09763296693563461}
+{"call": 42126, "smiles": "CCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(C)CCC)cc1", "score": -1.3870185613632202, "best_so_far": 0.09763296693563461}
+{"call": 42127, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "score": -1.0783346891403198, "best_so_far": 0.09763296693563461}
+{"call": 42128, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9991481900215149, "best_so_far": 0.09763296693563461}
+{"call": 42129, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)[nH]1", "score": -1.0938018560409546, "best_so_far": 0.09763296693563461}
+{"call": 42130, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)N1CCCSCC1", "score": -1.0940089225769043, "best_so_far": 0.09763296693563461}
+{"call": 42131, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)cn1", "score": -1.084532618522644, "best_so_far": 0.09763296693563461}
+{"call": 42132, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382968425750732, "best_so_far": 0.09763296693563461}
+{"call": 42133, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0750880241394043, "best_so_far": 0.09763296693563461}
+{"call": 42134, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382912397384644, "best_so_far": 0.09763296693563461}
+{"call": 42135, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125264406204224, "best_so_far": 0.09763296693563461}
+{"call": 42136, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.1544159650802612, "best_so_far": 0.09763296693563461}
+{"call": 42137, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.1956470012664795, "best_so_far": 0.09763296693563461}
+{"call": 42138, "smiles": "O=C(c1ccc2ccc(Cl)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.51734858751297, "best_so_far": 0.09763296693563461}
+{"call": 42139, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.9806002378463745, "best_so_far": 0.09763296693563461}
+{"call": 42140, "smiles": "O=C(c1ccn(-c2ccc(Cl)cc2)n1)N1CCOC2(CCCCCC2)C1", "score": -0.9749605059623718, "best_so_far": 0.09763296693563461}
+{"call": 42141, "smiles": "O=C(c1csc(-c2ccc(O)cc2)n1)N1CCO[C@@H](C2CCCCC2)C1", "score": -0.8916667103767395, "best_so_far": 0.09763296693563461}
+{"call": 42142, "smiles": "Cc1ccc(-c2nc(C(=O)N3CCO[C@@H](C4CCOCC4)C3)cs2)cc1", "score": -0.8391301035881042, "best_so_far": 0.09763296693563461}
+{"call": 42143, "smiles": "O=C(c1cc(-c2ccc(F)cc2)on1)N1CCOCC2(CCCCC2)C1", "score": -1.0740267038345337, "best_so_far": 0.09763296693563461}
+{"call": 42144, "smiles": "O=C(c1ccn(-c2ccc(F)cc2)n1)N1CCO[C@@H](C2CCCCC2)C1", "score": -0.8615192770957947, "best_so_far": 0.09763296693563461}
+{"call": 42145, "smiles": "O=C(c1ccn(-c2ccc(F)cc2)n1)N1CCC[C@@H](C2CCOCC2)C1", "score": -0.8047345280647278, "best_so_far": 0.09763296693563461}
+{"call": 42146, "smiles": "Cc1ccc(-c2cc(C(=O)N3CC[S+]([O-])C(C)(C)C3)no2)cc1", "score": -0.8708151578903198, "best_so_far": 0.09763296693563461}
+{"call": 42147, "smiles": "O=C(c1coc(-c2ccc(Cl)cc2)n1)N1CCOCC2(CCCCC2)C1", "score": -0.9887351393699646, "best_so_far": 0.09763296693563461}
+{"call": 42148, "smiles": "O=C(c1cc(-c2ccc(F)cc2)on1)N1CCOCC2(CCCCC2)C1", "score": -1.0735769271850586, "best_so_far": 0.09763296693563461}
+{"call": 42149, "smiles": "O=C(c1ccnn1-c1ccc(F)cc1)N1CCC[C@@H](C2CCOCC2)C1", "score": -0.8512792587280273, "best_so_far": 0.09763296693563461}
+{"call": 42150, "smiles": "O=C(c1conc1-c1ccc(Cl)cc1)N1CCOCC2(CCCCC2)C1", "score": -0.9553388357162476, "best_so_far": 0.09763296693563461}
+{"call": 42151, "smiles": "Cc1nn(-c2ccccc2)cc1C(=O)N1CCOCC2(CCOCC2)C1", "score": -1.0763928890228271, "best_so_far": 0.09763296693563461}
+{"call": 42152, "smiles": "C[C@H]1CN(C(=O)N[C@H]2C[C@H](c3ccc(O)cc3)C2)CCO1", "score": -1.5326237678527832, "best_so_far": 0.09763296693563461}
+{"call": 42153, "smiles": "Cc1cccc(NC(=O)N2CCN(c3ccc(O)cc3)CC2)c1", "score": -1.2239314317703247, "best_so_far": 0.09763296693563461}
+{"call": 42154, "smiles": "Cc1nnc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)s1", "score": -0.7848095893859863, "best_so_far": 0.09763296693563461}
+{"call": 42155, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.059368371963501, "best_so_far": 0.09763296693563461}
+{"call": 42156, "smiles": "Nc1cnccc1C(=O)N[C@H]1CCCN(c2cccc(F)c2)C1", "score": -0.9996463656425476, "best_so_far": 0.09763296693563461}
+{"call": 42157, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)no1", "score": -1.229162335395813, "best_so_far": 0.09763296693563461}
+{"call": 42158, "smiles": "O=C(N[C@H]1CCN(c2cccc(F)c2)C1)c1cc(Br)c[nH]1", "score": -0.9552097916603088, "best_so_far": 0.09763296693563461}
+{"call": 42159, "smiles": "Nc1ncccc1NC(=O)N1CCC[C@H](c2cccc(F)c2)C1", "score": -0.9760807156562805, "best_so_far": 0.09763296693563461}
+{"call": 42160, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8888241052627563, "best_so_far": 0.09763296693563461}
+{"call": 42161, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210250377655029, "best_so_far": 0.09763296693563461}
+{"call": 42162, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9180625081062317, "best_so_far": 0.09763296693563461}
+{"call": 42163, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(Nc2ncccc2F)CC1", "score": -0.7820373177528381, "best_so_far": 0.09763296693563461}
+{"call": 42164, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.235606074333191, "best_so_far": 0.09763296693563461}
+{"call": 42165, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.8788478970527649, "best_so_far": 0.09763296693563461}
+{"call": 42166, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.0354843139648438, "best_so_far": 0.09763296693563461}
+{"call": 42167, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)C1", "score": -1.0165882110595703, "best_so_far": 0.09763296693563461}
+{"call": 42168, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3881227374076843, "best_so_far": 0.09763296693563461}
+{"call": 42169, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)cc2n1", "score": -0.3231349587440491, "best_so_far": 0.09763296693563461}
+{"call": 42170, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6063045263290405, "best_so_far": 0.09763296693563461}
+{"call": 42171, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5424938797950745, "best_so_far": 0.09763296693563461}
+{"call": 42172, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.0632174015045166, "best_so_far": 0.09763296693563461}
+{"call": 42173, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874350428581238, "best_so_far": 0.09763296693563461}
+{"call": 42174, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.130553960800171, "best_so_far": 0.09763296693563461}
+{"call": 42175, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8571242690086365, "best_so_far": 0.09763296693563461}
+{"call": 42176, "smiles": "C[NH+]1CC[C@H](NC(=O)N2CC[C@H](c3ccc(Br)cc3)C2)C1", "score": -1.028936505317688, "best_so_far": 0.09763296693563461}
+{"call": 42177, "smiles": "Cc1nnc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)s1", "score": -0.7526182532310486, "best_so_far": 0.09763296693563461}
+{"call": 42178, "smiles": "Cn1cc(NC(=O)N2CC[C@H](c3ccc(Br)cc3)C2)cn1", "score": -1.0216395854949951, "best_so_far": 0.09763296693563461}
+{"call": 42179, "smiles": "C[NH+]1CC[C@H](NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)C1", "score": -1.1486668586730957, "best_so_far": 0.09763296693563461}
+{"call": 42180, "smiles": "O=C(c1ccn(-c2ccc(F)cc2)n1)N1CCOC2(CCCCCC2)C1", "score": -1.0445740222930908, "best_so_far": 0.09763296693563461}
+{"call": 42181, "smiles": "Cc1ccc(-n2ccc(C(=O)N3CCOC4(CCCCCC4)C3)n2)cc1", "score": -1.1120147705078125, "best_so_far": 0.09763296693563461}
+{"call": 42182, "smiles": "Cc1ccc(-n2ccc(C(=O)N3CCOCC4(CCCCC4)C3)n2)cc1", "score": -1.0953385829925537, "best_so_far": 0.09763296693563461}
+{"call": 42183, "smiles": "O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCC[C@H](C2CC[NH2+]CC2)C1", "score": -0.5816344022750854, "best_so_far": 0.09763296693563461}
+{"call": 42184, "smiles": "O=C(c1ccn(-c2ccc(Cl)cc2)n1)N1CCOCC2(CCCCC2)C1", "score": -0.9616309404373169, "best_so_far": 0.09763296693563461}
+{"call": 42185, "smiles": "C[NH+]1CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC(C)(C)C1", "score": -0.6157151460647583, "best_so_far": 0.09763296693563461}
+{"call": 42186, "smiles": "O=C(c1ccn(-c2ccc(Cl)cc2)n1)N1CCO[C@H](C2CCCCC2)C1", "score": -0.7992291450500488, "best_so_far": 0.09763296693563461}
+{"call": 42187, "smiles": "O=C(c1coc(-c2ccc(F)cc2)n1)N1CCOCC2(CCCCC2)C1", "score": -1.0231494903564453, "best_so_far": 0.09763296693563461}
+{"call": 42188, "smiles": "O=C(c1conc1-c1ccc(F)cc1)N1CCC[C@@H](C2CCOCC2)C1", "score": -0.8152499794960022, "best_so_far": 0.09763296693563461}
+{"call": 42189, "smiles": "O=C(c1ccnn1-c1ccc(Cl)cc1)N1CCC[C@H](C2CCOCC2)C1", "score": -0.7382451891899109, "best_so_far": 0.09763296693563461}
+{"call": 42190, "smiles": "O=C(c1ccnn1-c1ccc(F)cc1)N1CCC[C@H](C2CCOCC2)C1", "score": -0.7907669544219971, "best_so_far": 0.09763296693563461}
+{"call": 42191, "smiles": "O=C(c1conc1-c1ccc(F)cc1)N1CCC[C@@H](C2CCOCC2)C1", "score": -0.8131091594696045, "best_so_far": 0.09763296693563461}
+{"call": 42192, "smiles": "O=C(c1ccn(-c2ccc(Cl)cc2)n1)N1CCO[C@@H](C2CCCCC2)C1", "score": -0.8070839047431946, "best_so_far": 0.09763296693563461}
+{"call": 42193, "smiles": "O=C(c1ccn(-c2ccc(Br)cc2)n1)N1CCC[C@H](C2CCOCC2)C1", "score": -0.7216511964797974, "best_so_far": 0.09763296693563461}
+{"call": 42194, "smiles": "Cc1ccc(-n2ccc(C(=O)N3CCC[C@@H](C4CCCCC4)C3)n2)cc1", "score": -0.801415741443634, "best_so_far": 0.09763296693563461}
+{"call": 42195, "smiles": "O=C(c1csc(-c2ccc(F)cc2)n1)N1CCOC2(CCCCCC2)C1", "score": -0.9163246154785156, "best_so_far": 0.09763296693563461}
+{"call": 42196, "smiles": "CC1(C)CN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC[S+]1[O-]", "score": -0.8796728849411011, "best_so_far": 0.09763296693563461}
+{"call": 42197, "smiles": "CC1(C)CN(C(=O)c2csc(-c3ccc(Br)cc3)n2)CC[S+]1[O-]", "score": -0.5246104598045349, "best_so_far": 0.09763296693563461}
+{"call": 42198, "smiles": "CC1(C)CN(C(=O)c2csc(-c3ccc(F)cc3)n2)CC[S+]1[O-]", "score": -0.5939798951148987, "best_so_far": 0.09763296693563461}
+{"call": 42199, "smiles": "CC1(C)CN(C(=O)c2csc(-c3ccc(F)cc3)n2)CC[S+]1[O-]", "score": -0.6112132668495178, "best_so_far": 0.09763296693563461}
+{"call": 42200, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.423887848854065, "best_so_far": 0.09763296693563461}
+{"call": 42201, "smiles": "c1cc(-c2nn[n-]n2)ccc1CN1CCN(C2CCOCC2)CC1", "score": -0.9802717566490173, "best_so_far": 0.09763296693563461}
+{"call": 42202, "smiles": "Cc1ccc(-c2ccc(F)cc2)c(NCC2CCCCC2)c1", "score": -1.1407054662704468, "best_so_far": 0.09763296693563461}
+{"call": 42203, "smiles": "O=C(NCc1ccc(Br)cc1)C(=O)N1CCC[C@@H](O)C1", "score": -1.3538488149642944, "best_so_far": 0.09763296693563461}
+{"call": 42204, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.1582937240600586, "best_so_far": 0.09763296693563461}
+{"call": 42205, "smiles": "Clc1ccc(-c2ccc(NCc3cccc(Cl)c3)nn2)cc1", "score": -0.9565143585205078, "best_so_far": 0.09763296693563461}
+{"call": 42206, "smiles": "O=C(Nc1ccc2nonc2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8428065776824951, "best_so_far": 0.09763296693563461}
+{"call": 42207, "smiles": "O=C(NCc1ccc(F)c(F)c1)[C@@H]1CCc2[nH]ncc2C1", "score": -0.7853062748908997, "best_so_far": 0.09763296693563461}
+{"call": 42208, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2[nH]1", "score": -1.1731683015823364, "best_so_far": 0.09763296693563461}
+{"call": 42209, "smiles": "Nc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "score": -0.9152359366416931, "best_so_far": 0.09763296693563461}
+{"call": 42210, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9093238711357117, "best_so_far": 0.09763296693563461}
+{"call": 42211, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "score": -1.2412954568862915, "best_so_far": 0.09763296693563461}
+{"call": 42212, "smiles": "CCOc1ccc(C[NH+]2CCO[C@@]3(CCO[C@@H](C)C3)C2)cc1", "score": -1.5756069421768188, "best_so_far": 0.09763296693563461}
+{"call": 42213, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9971240758895874, "best_so_far": 0.09763296693563461}
+{"call": 42214, "smiles": "CN(C)c1ccc(C(=O)N2CCCC[C@@H]2c2ccccc2)cn1", "score": -1.10188889503479, "best_so_far": 0.09763296693563461}
+{"call": 42215, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0078821182250977, "best_so_far": 0.09763296693563461}
+{"call": 42216, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3O)cc2)CC1", "score": -1.2674695253372192, "best_so_far": 0.09763296693563461}
+{"call": 42217, "smiles": "Cc1cccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c1O", "score": -1.2015095949172974, "best_so_far": 0.09763296693563461}
+{"call": 42218, "smiles": "O=C(Nc1ccc(N2CCN=C2O)cc1)c1ccc(O)cc1", "score": -1.2048431634902954, "best_so_far": 0.09763296693563461}
+{"call": 42219, "smiles": "O=C(CCC(F)(F)F)N[C@@H]1CC[NH+](Cc2ccccc2)C1", "score": -1.5465288162231445, "best_so_far": 0.09763296693563461}
+{"call": 42220, "smiles": "Cc1cccc(C(=O)NC2CCN(c3ccccn3)CC2)c1F", "score": -0.8902828693389893, "best_so_far": 0.09763296693563461}
+{"call": 42221, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1c[nH]c2ccccc12", "score": -1.2048989534378052, "best_so_far": 0.09763296693563461}
+{"call": 42222, "smiles": "O=C(NC1CCCC1)N1CCC(O)(c2ccc(F)cc2)C1", "score": -1.4658414125442505, "best_so_far": 0.09763296693563461}
+{"call": 42223, "smiles": "Oc1c(Br)cc(OCc2ccccc2)cc1-c1ccccc1", "score": -1.1668130159378052, "best_so_far": 0.09763296693563461}
+{"call": 42224, "smiles": "O=C(Nc1ccc2scnc2c1)N1CC[C@H](c2ccccc2)C1", "score": -1.0020872354507446, "best_so_far": 0.09763296693563461}
+{"call": 42225, "smiles": "O=C(C[NH+]1CCC[C@@H]2CCC[C@@H]21)N[C@H](CO)CC1CCCCC1", "score": -1.2993196249008179, "best_so_far": 0.09763296693563461}
+{"call": 42226, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9653370380401611, "best_so_far": 0.09763296693563461}
+{"call": 42227, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0296123027801514, "best_so_far": 0.09763296693563461}
+{"call": 42228, "smiles": "O=C(NCc1cccc(F)c1)N1CCC(C2CCOCC2)CC1", "score": -1.2443574666976929, "best_so_far": 0.09763296693563461}
+{"call": 42229, "smiles": "C[C@@H]1CC([NH2+]Cc2cc(-c3ccccc3Br)no2)C[C@@H](C)O1", "score": -1.072293758392334, "best_so_far": 0.09763296693563461}
+{"call": 42230, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccccc3)C[C@@H]2C)cc1", "score": -1.462093710899353, "best_so_far": 0.09763296693563461}
+{"call": 42231, "smiles": "CC(C)(CO)C(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.553232192993164, "best_so_far": 0.09763296693563461}
+{"call": 42232, "smiles": "Cc1cc(C(=O)NCc2ccc(F)c(Cl)c2)nn1C", "score": -0.8182048797607422, "best_so_far": 0.09763296693563461}
+{"call": 42233, "smiles": "C[C@H]1CN(C(=O)c2ccc(O)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.6343500018119812, "best_so_far": 0.09763296693563461}
+{"call": 42234, "smiles": "Oc1ccc(CN2CCN(CC3CCCCC3)CC2)cc1O", "score": -1.5133297443389893, "best_so_far": 0.09763296693563461}
+{"call": 42235, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42020469903945923, "best_so_far": 0.09763296693563461}
+{"call": 42236, "smiles": "COc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1", "score": -1.539960503578186, "best_so_far": 0.09763296693563461}
+{"call": 42237, "smiles": "C[NH+]1CCN(C(=O)c2ccc(Nc3cccc(N)c3)cc2)CC1", "score": -1.147851586341858, "best_so_far": 0.09763296693563461}
+{"call": 42238, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccc(F)cc3)cc2)CC1", "score": -1.2099121809005737, "best_so_far": 0.09763296693563461}
+{"call": 42239, "smiles": "c1ccc(-c2nc(-c3ccc(C[NH+]4CCCCC4)cc3)no2)cc1", "score": -1.2299855947494507, "best_so_far": 0.09763296693563461}
+{"call": 42240, "smiles": "O=C(N[C@H]1CC[NH2+]C1)c1ccc2nc(-c3ccccc3)sc2c1", "score": -0.9060648679733276, "best_so_far": 0.09763296693563461}
+{"call": 42241, "smiles": "O=C(NCCC(O)=NCc1ccccc1)c1ccc(I)cc1", "score": -1.3934834003448486, "best_so_far": 0.09763296693563461}
+{"call": 42242, "smiles": "O=C(Nc1cccc(N2CCOCC2)c1)c1ccc(O)cc1Cl", "score": -1.0807536840438843, "best_so_far": 0.09763296693563461}
+{"call": 42243, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(N2CCOCC2)cc1", "score": -0.9422336220741272, "best_so_far": 0.09763296693563461}
+{"call": 42244, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.2750943899154663, "best_so_far": 0.09763296693563461}
+{"call": 42245, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1236894130706787, "best_so_far": 0.09763296693563461}
+{"call": 42246, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8900541663169861, "best_so_far": 0.09763296693563461}
+{"call": 42247, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2s1", "score": -0.8860693573951721, "best_so_far": 0.09763296693563461}
+{"call": 42248, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9659964442253113, "best_so_far": 0.09763296693563461}
+{"call": 42249, "smiles": "c1ccc(-c2ccc(N3CC[NH+](Cc4ccc[nH]4)CC3)nn2)cc1", "score": -1.1170103549957275, "best_so_far": 0.09763296693563461}
+{"call": 42250, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2068307399749756, "best_so_far": 0.09763296693563461}
+{"call": 42251, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.300305724143982, "best_so_far": 0.09763296693563461}
+{"call": 42252, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)c2ccc(Cl)cc2)cc1Cl", "score": -0.9469102621078491, "best_so_far": 0.09763296693563461}
+{"call": 42253, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0151240825653076, "best_so_far": 0.09763296693563461}
+{"call": 42254, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0389734506607056, "best_so_far": 0.09763296693563461}
+{"call": 42255, "smiles": "O=C(NCc1ccc(F)cc1)N1CCO[C@]2(CCSC2)C1", "score": -1.5548046827316284, "best_so_far": 0.09763296693563461}
+{"call": 42256, "smiles": "Cc1ccccc1C(=O)N1CCC[C@H](Oc2ccc(F)cc2)C1", "score": -1.1184706687927246, "best_so_far": 0.09763296693563461}
+{"call": 42257, "smiles": "O=C(c1ccccc1F)N1CCC[C@H](Oc2cccc(F)c2)C1", "score": -1.0765964984893799, "best_so_far": 0.09763296693563461}
+{"call": 42258, "smiles": "Cc1ccc(C(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)cc1", "score": -1.1548515558242798, "best_so_far": 0.09763296693563461}
+{"call": 42259, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9586111307144165, "best_so_far": 0.09763296693563461}
+{"call": 42260, "smiles": "O=C(CC1COc2ccccc21)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.0494247674942017, "best_so_far": 0.09763296693563461}
+{"call": 42261, "smiles": "Cc1ccc(CN2CCN(C(=O)CC3CCc4ccccc43)CC2)cc1", "score": -0.9193570613861084, "best_so_far": 0.09763296693563461}
+{"call": 42262, "smiles": "CC(C)CC(=O)NC1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.2909198999404907, "best_so_far": 0.09763296693563461}
+{"call": 42263, "smiles": "O=C(CC1CCc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8656586408615112, "best_so_far": 0.09763296693563461}
+{"call": 42264, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.3507385849952698, "best_so_far": 0.09763296693563461}
+{"call": 42265, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210313856601715, "best_so_far": 0.09763296693563461}
+{"call": 42266, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(F)c3)CC2)ccc1F", "score": -0.5097042322158813, "best_so_far": 0.09763296693563461}
+{"call": 42267, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.44396889209747314, "best_so_far": 0.09763296693563461}
+{"call": 42268, "smiles": "Cc1ccc(F)c(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)c1", "score": -0.5040091276168823, "best_so_far": 0.09763296693563461}
+{"call": 42269, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)[C@H](C)C2)cc1", "score": -0.6585853099822998, "best_so_far": 0.09763296693563461}
+{"call": 42270, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1Cl", "score": -0.4115380644798279, "best_so_far": 0.09763296693563461}
+{"call": 42271, "smiles": "C[C@@H]1CN(C(=O)c2ccc(O)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.6279765963554382, "best_so_far": 0.09763296693563461}
+{"call": 42272, "smiles": "Cc1ccc(C(=O)NCc2cc(C)n(C)n2)cc1Cl", "score": -0.8591467142105103, "best_so_far": 0.09763296693563461}
+{"call": 42273, "smiles": "Cc1cc(N)ccc1C(=O)NCCc1ccc(F)c(F)c1", "score": -0.8993687033653259, "best_so_far": 0.09763296693563461}
+{"call": 42274, "smiles": "O=C(NCCc1ccc(F)c(F)c1)[C@H]1CC12CC[NH2+]CC2", "score": -1.1895525455474854, "best_so_far": 0.09763296693563461}
+{"call": 42275, "smiles": "Cc1cc(C(=O)NCc2ccc(Br)c(O)c2)nn1C", "score": -0.9071566462516785, "best_so_far": 0.09763296693563461}
+{"call": 42276, "smiles": "O=C(CC1CSc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.786814272403717, "best_so_far": 0.09763296693563461}
+{"call": 42277, "smiles": "Nc1ccc(C[NH+]2CCN(C(=O)CCC3CC3)CC2)cc1", "score": -1.420173168182373, "best_so_far": 0.09763296693563461}
+{"call": 42278, "smiles": "Cc1ccc(CN2CCN(C(=O)CC3CCc4ccccc43)CC2)cc1", "score": -1.0171022415161133, "best_so_far": 0.09763296693563461}
+{"call": 42279, "smiles": "O=C(CCc1ccc(O)cc1)N1CC[NH+](CC2CC2)CC1", "score": -1.5254210233688354, "best_so_far": 0.09763296693563461}
+{"call": 42280, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)OCCO2", "score": -1.2146475315093994, "best_so_far": 0.09763296693563461}
+{"call": 42281, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cn3)ccc2s1", "score": -0.6631869077682495, "best_so_far": 0.09763296693563461}
+{"call": 42282, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "score": -0.8480085730552673, "best_so_far": 0.09763296693563461}
+{"call": 42283, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2o1", "score": -1.085585594177246, "best_so_far": 0.09763296693563461}
+{"call": 42284, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)cn1", "score": -0.9627181887626648, "best_so_far": 0.09763296693563461}
+{"call": 42285, "smiles": "O=C(NC[C@H](O)Cc1cccc(Br)c1)c1ccc(F)cc1", "score": -1.2670860290527344, "best_so_far": 0.09763296693563461}
+{"call": 42286, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1Br)c1cccc(O)c1", "score": -0.9265692830085754, "best_so_far": 0.09763296693563461}
+{"call": 42287, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1427457332611084, "best_so_far": 0.09763296693563461}
+{"call": 42288, "smiles": "O=C(NC1(c2ccccc2)CCCC1)c1ccc2[nH]ncc2c1", "score": -1.2351309061050415, "best_so_far": 0.09763296693563461}
+{"call": 42289, "smiles": "C[C@@H]1CCC[C@H](C)N1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.115576148033142, "best_so_far": 0.09763296693563461}
+{"call": 42290, "smiles": "O=C(Nc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1", "score": -1.1322500705718994, "best_so_far": 0.09763296693563461}
+{"call": 42291, "smiles": "C[NH+]1CCC[C@@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1", "score": -1.0059175491333008, "best_so_far": 0.09763296693563461}
+{"call": 42292, "smiles": "O=C(CC1COc2ccccc21)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.8797040581703186, "best_so_far": 0.09763296693563461}
+{"call": 42293, "smiles": "COC(=O)CCC(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.4910086393356323, "best_so_far": 0.09763296693563461}
+{"call": 42294, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)CC3CC[NH2+]CC3)CC2)cc1", "score": -1.3824199438095093, "best_so_far": 0.09763296693563461}
+{"call": 42295, "smiles": "[NH3+]C1(C(=O)N2CCN(Cc3ccc(Br)cc3)CC2)CCC1", "score": -1.1380819082260132, "best_so_far": 0.09763296693563461}
+{"call": 42296, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41829437017440796, "best_so_far": 0.09763296693563461}
+{"call": 42297, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4182960093021393, "best_so_far": 0.09763296693563461}
+{"call": 42298, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.48103854060173035, "best_so_far": 0.09763296693563461}
+{"call": 42299, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41898614168167114, "best_so_far": 0.09763296693563461}
+{"call": 42300, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1Cl", "score": -0.40214595198631287, "best_so_far": 0.09763296693563461}
+{"call": 42301, "smiles": "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.2892126441001892, "best_so_far": 0.09763296693563461}
+{"call": 42302, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.47624582052230835, "best_so_far": 0.09763296693563461}
+{"call": 42303, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4206187129020691, "best_so_far": 0.09763296693563461}
+{"call": 42304, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5750001072883606, "best_so_far": 0.09763296693563461}
+{"call": 42305, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42104238271713257, "best_so_far": 0.09763296693563461}
+{"call": 42306, "smiles": "O=C(c1ccc(Cl)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4716876745223999, "best_so_far": 0.09763296693563461}
+{"call": 42307, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)c1", "score": -0.49117255210876465, "best_so_far": 0.09763296693563461}
+{"call": 42308, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.4632290303707123, "best_so_far": 0.09763296693563461}
+{"call": 42309, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41315749287605286, "best_so_far": 0.09763296693563461}
+{"call": 42310, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.2754470705986023, "best_so_far": 0.09763296693563461}
+{"call": 42311, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.47959771752357483, "best_so_far": 0.09763296693563461}
+{"call": 42312, "smiles": "O=C(c1c(F)cccc1F)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.37587812542915344, "best_so_far": 0.09763296693563461}
+{"call": 42313, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1[O-]", "score": -0.4852159321308136, "best_so_far": 0.09763296693563461}
+{"call": 42314, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)c(F)c1", "score": -0.4175223708152771, "best_so_far": 0.09763296693563461}
+{"call": 42315, "smiles": "Cc1cc(N2CCN(C(=O)c3cc(F)ccc3C)CC2)ccc1F", "score": -0.5450822114944458, "best_so_far": 0.09763296693563461}
+{"call": 42316, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.4951353669166565, "best_so_far": 0.09763296693563461}
+{"call": 42317, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.34220582246780396, "best_so_far": 0.09763296693563461}
+{"call": 42318, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1O", "score": -0.6049836277961731, "best_so_far": 0.09763296693563461}
+{"call": 42319, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4131571054458618, "best_so_far": 0.09763296693563461}
+{"call": 42320, "smiles": "C[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1c1ccc(F)c(F)c1", "score": -0.5095123052597046, "best_so_far": 0.09763296693563461}
+{"call": 42321, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.4872850477695465, "best_so_far": 0.09763296693563461}
+{"call": 42322, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)[C@@H](C)C2)cc1", "score": -0.5788224935531616, "best_so_far": 0.09763296693563461}
+{"call": 42323, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.532052755355835, "best_so_far": 0.09763296693563461}
+{"call": 42324, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.4325387477874756, "best_so_far": 0.09763296693563461}
+{"call": 42325, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.5046595931053162, "best_so_far": 0.09763296693563461}
+{"call": 42326, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)[C@@H](C)C2)cc1", "score": -0.6770510077476501, "best_so_far": 0.09763296693563461}
+{"call": 42327, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)[C@@H](C)C2)cc1", "score": -0.44086816906929016, "best_so_far": 0.09763296693563461}
+{"call": 42328, "smiles": "Cc1ccc(NC(=O)c2cccc(-c3ccccc3)c2)c(C)c1", "score": -1.1555485725402832, "best_so_far": 0.09763296693563461}
+{"call": 42329, "smiles": "C[C@H]1C[NH+](Cc2ccc(O)cc2)CCN1Cc1ccccc1", "score": -1.4870282411575317, "best_so_far": 0.09763296693563461}
+{"call": 42330, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.9318970441818237, "best_so_far": 0.09763296693563461}
+{"call": 42331, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.8107196092605591, "best_so_far": 0.09763296693563461}
+{"call": 42332, "smiles": "O=C(NCc1ccc(Br)cc1)C(=O)c1ccc(Cl)cc1", "score": -1.1524240970611572, "best_so_far": 0.09763296693563461}
+{"call": 42333, "smiles": "Cc1nn(C)cc1CNC(=O)NC1CCCCC1", "score": -1.4307548999786377, "best_so_far": 0.09763296693563461}
+{"call": 42334, "smiles": "O=C(CCc1ccccc1)NC1CC[NH+](C2CCOCC2)CC1", "score": -1.5158125162124634, "best_so_far": 0.09763296693563461}
+{"call": 42335, "smiles": "C[NH+]1CC[C@]2(CCCN(C(=O)NCc3ccccc3)C2)C1", "score": -1.5580966472625732, "best_so_far": 0.09763296693563461}
+{"call": 42336, "smiles": "Cn1nc(CNC(=O)N2CCC[C@H](F)C2)c2ccccc21", "score": -0.8292942047119141, "best_so_far": 0.09763296693563461}
+{"call": 42337, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(C)c1", "score": -1.1081613302230835, "best_so_far": 0.09763296693563461}
+{"call": 42338, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.7120043635368347, "best_so_far": 0.09763296693563461}
+{"call": 42339, "smiles": "O=C(Nc1ccccc1)C(=O)N1CCC[C@H](c2ccc[nH]2)C1", "score": -1.4521729946136475, "best_so_far": 0.09763296693563461}
+{"call": 42340, "smiles": "Cc1cc2cc(C(=O)NCc3ccc(I)cc3)ccc2[nH]1", "score": -0.9761983752250671, "best_so_far": 0.09763296693563461}
+{"call": 42341, "smiles": "Cc1nc(-c2ccc(Br)cc2)no1", "score": -1.6118217706680298, "best_so_far": 0.09763296693563461}
+{"call": 42342, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9854665398597717, "best_so_far": 0.09763296693563461}
+{"call": 42343, "smiles": "CCCCc1ccc(NC(=O)C(=O)N2CCC[C@@H](C)C2)cc1", "score": -1.392745852470398, "best_so_far": 0.09763296693563461}
+{"call": 42344, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2s1", "score": -0.9776304364204407, "best_so_far": 0.09763296693563461}
+{"call": 42345, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0536152124404907, "best_so_far": 0.09763296693563461}
+{"call": 42346, "smiles": "O=C(Nc1ccccc1)c1ccc(N2CC[S+]([O-])CC2)cc1", "score": -1.3813574314117432, "best_so_far": 0.09763296693563461}
+{"call": 42347, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0233051776885986, "best_so_far": 0.09763296693563461}
+{"call": 42348, "smiles": "NS(=O)(=O)c1cccc(NC(=O)CCc2ccc(Cl)cc2)c1", "score": -1.3401716947555542, "best_so_far": 0.09763296693563461}
+{"call": 42349, "smiles": "O=C(CCc1ccc(Br)cc1)NCc1ccc(F)cc1Br", "score": -0.9321488738059998, "best_so_far": 0.09763296693563461}
+{"call": 42350, "smiles": "Cc1ccccc1C(=O)Nc1ccc(Cl)cc1", "score": -1.5263384580612183, "best_so_far": 0.09763296693563461}
+{"call": 42351, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)cc1", "score": -0.855602502822876, "best_so_far": 0.09763296693563461}
+{"call": 42352, "smiles": "Fc1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1Br", "score": -1.2231577634811401, "best_so_far": 0.09763296693563461}
+{"call": 42353, "smiles": "Nc1ccc2sc(C(=O)NCc3ccc(F)cc3)cc2c1", "score": -0.9462150931358337, "best_so_far": 0.09763296693563461}
+{"call": 42354, "smiles": "Clc1ccc(CN2CC[NH+](Cc3cccc(Br)c3)CC2)cc1", "score": -1.2299574613571167, "best_so_far": 0.09763296693563461}
+{"call": 42355, "smiles": "O=C(c1ccc2n[nH]nc2c1)N1CCC[C@@H](OC2CCCC2)C1", "score": -0.955428957939148, "best_so_far": 0.09763296693563461}
+{"call": 42356, "smiles": "C[NH+]1CCN(c2ccc(C(=O)N3CCC(C[NH3+])CC3)cc2)CC1", "score": -1.1572396755218506, "best_so_far": 0.09763296693563461}
+{"call": 42357, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Br)CC1", "score": -0.8941987156867981, "best_so_far": 0.09763296693563461}
+{"call": 42358, "smiles": "CC(C)(C)C(=O)N1CCC(C(=O)N[C@H]2CCOC2)CC1", "score": -1.3534055948257446, "best_so_far": 0.09763296693563461}
+{"call": 42359, "smiles": "CC1(C)CN(C(=O)NCc2cc(F)ccc2Br)CCCO1", "score": -1.1339751482009888, "best_so_far": 0.09763296693563461}
+{"call": 42360, "smiles": "CC1(NC(=O)Cc2ccccc2)CCC(c2ccccc2)CC1", "score": -1.5021109580993652, "best_so_far": 0.09763296693563461}
+{"call": 42361, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.8182765245437622, "best_so_far": 0.09763296693563461}
+{"call": 42362, "smiles": "Cc1ccccc1N1CCC(NC(=O)Cc2ccccc2)CC1", "score": -1.3703877925872803, "best_so_far": 0.09763296693563461}
+{"call": 42363, "smiles": "Cn1cc(NC(=O)Cc2ccccc2)c(C2CCCO2)n1", "score": -1.4559154510498047, "best_so_far": 0.09763296693563461}
+{"call": 42364, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.069478988647461, "best_so_far": 0.09763296693563461}
+{"call": 42365, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.473245620727539, "best_so_far": 0.09763296693563461}
+{"call": 42366, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)nn1", "score": -0.8462941646575928, "best_so_far": 0.09763296693563461}
+{"call": 42367, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2078701257705688, "best_so_far": 0.09763296693563461}
+{"call": 42368, "smiles": "O=C([O-])[C@H]1CCCN(C(=O)Nc2ccc(Cl)c(F)c2)C1", "score": -0.9274742603302002, "best_so_far": 0.09763296693563461}
+{"call": 42369, "smiles": "Cc1ccc(NC(=O)c2cc(C3CCCC3)[nH]n2)cc1F", "score": -1.0568928718566895, "best_so_far": 0.09763296693563461}
+{"call": 42370, "smiles": "CC(=O)Nc1ccc(C)c(C)c1", "score": -1.791573405265808, "best_so_far": 0.09763296693563461}
+{"call": 42371, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCC[C@@H](C(F)(F)F)C1", "score": -0.8662424683570862, "best_so_far": 0.09763296693563461}
+{"call": 42372, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.16636061668396, "best_so_far": 0.09763296693563461}
+{"call": 42373, "smiles": "O=C(CNC(=O)c1ccc(O)cc1)c1cccc(Br)c1", "score": -1.4745205640792847, "best_so_far": 0.09763296693563461}
+{"call": 42374, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1604645252227783, "best_so_far": 0.09763296693563461}
+{"call": 42375, "smiles": "C[C@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0447572469711304, "best_so_far": 0.09763296693563461}
+{"call": 42376, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(O)cc2)CC1", "score": -1.101694107055664, "best_so_far": 0.09763296693563461}
+{"call": 42377, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9833596348762512, "best_so_far": 0.09763296693563461}
+{"call": 42378, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9648598432540894, "best_so_far": 0.09763296693563461}
+{"call": 42379, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0715605020523071, "best_so_far": 0.09763296693563461}
+{"call": 42380, "smiles": "C[C@@H]1CN(c2ccccc2)CC[C@H]1NC(=O)c1cccc(Cl)c1", "score": -0.9674370288848877, "best_so_far": 0.09763296693563461}
+{"call": 42381, "smiles": "Cc1cc(-c2ccccc2)c(Cl)cc1NC(=O)c1ccccc1", "score": -1.0823043584823608, "best_so_far": 0.09763296693563461}
+{"call": 42382, "smiles": "O=C(Nc1ccccc1Cl)N1CCC(c2ccc(O)cc2)CC1", "score": -1.0147167444229126, "best_so_far": 0.09763296693563461}
+{"call": 42383, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "score": -1.1796820163726807, "best_so_far": 0.09763296693563461}
+{"call": 42384, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(Br)cc2)cn1", "score": -1.2625058889389038, "best_so_far": 0.09763296693563461}
+{"call": 42385, "smiles": "CCCCCCCCCC(=O)Nc1ccc(-n2c(C)nc3ccccc32)cc1", "score": -0.9842750430107117, "best_so_far": 0.09763296693563461}
+{"call": 42386, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCCCC2)cc1", "score": -1.5123982429504395, "best_so_far": 0.09763296693563461}
+{"call": 42387, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9721236228942871, "best_so_far": 0.09763296693563461}
+{"call": 42388, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.079084873199463, "best_so_far": 0.09763296693563461}
+{"call": 42389, "smiles": "Clc1cccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)c1", "score": -1.0077571868896484, "best_so_far": 0.09763296693563461}
+{"call": 42390, "smiles": "Cc1ccc(NCc2ccc(Cl)cc2)cc1-c1ccccc1", "score": -1.1847866773605347, "best_so_far": 0.09763296693563461}
+{"call": 42391, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)cn2)cc1", "score": -1.09974205493927, "best_so_far": 0.09763296693563461}
+{"call": 42392, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.8049184679985046, "best_so_far": 0.09763296693563461}
+{"call": 42393, "smiles": "Cc1ccc(CC(=O)N2CCC(C)(C)C[C@H]2c2ccccc2)cc1", "score": -1.124786376953125, "best_so_far": 0.09763296693563461}
+{"call": 42394, "smiles": "C[C@H]1CN(C(=O)Cc2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.8090447783470154, "best_so_far": 0.09763296693563461}
+{"call": 42395, "smiles": "C[C@H]1CN(C(=O)Cc2ccc(F)cc2)CC[C@H]1c1ccc(F)cc1", "score": -0.7848794460296631, "best_so_far": 0.09763296693563461}
+{"call": 42396, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)o1", "score": -0.9260533452033997, "best_so_far": 0.09763296693563461}
+{"call": 42397, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9418394565582275, "best_so_far": 0.09763296693563461}
+{"call": 42398, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.869041919708252, "best_so_far": 0.09763296693563461}
+{"call": 42399, "smiles": "Nc1cnccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9122297167778015, "best_so_far": 0.09763296693563461}
+{"call": 42400, "smiles": "[NH3+]CCCCCCNC(=O)N1CCC[C@H](OC2CC2)C1", "score": -1.6783146858215332, "best_so_far": 0.09763296693563461}
+{"call": 42401, "smiles": "CC(C)(O)C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "score": -0.8880950212478638, "best_so_far": 0.09763296693563461}
+{"call": 42402, "smiles": "CC1(C)C[C@H](NC(=O)N2CCC(C(=O)[O-])CC2)CCO1", "score": -1.5277976989746094, "best_so_far": 0.09763296693563461}
+{"call": 42403, "smiles": "O=C([O-])C1CCN(C(=O)N[C@H]2CCC3(CCC3)C2)CC1", "score": -1.3937649726867676, "best_so_far": 0.09763296693563461}
+{"call": 42404, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC[C@@H](C(F)(F)F)C1", "score": -0.7046108245849609, "best_so_far": 0.09763296693563461}
+{"call": 42405, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC[C@H](C(F)(F)F)C1", "score": -0.7037886381149292, "best_so_far": 0.09763296693563461}
+{"call": 42406, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1F", "score": -1.0694252252578735, "best_so_far": 0.09763296693563461}
+{"call": 42407, "smiles": "O=C(NC1CC(F)(F)C1)N1CCC[C@@H](C(F)(F)F)C1", "score": -0.8861877918243408, "best_so_far": 0.09763296693563461}
+{"call": 42408, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0424989461898804, "best_so_far": 0.09763296693563461}
+{"call": 42409, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9209977984428406, "best_so_far": 0.09763296693563461}
+{"call": 42410, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0855251550674438, "best_so_far": 0.09763296693563461}
+{"call": 42411, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1F", "score": -0.8775573968887329, "best_so_far": 0.09763296693563461}
+{"call": 42412, "smiles": "C[C@@H]1CN(C(=O)Nc2ccccc2Cl)CCN1c1ccccc1", "score": -0.9729647636413574, "best_so_far": 0.09763296693563461}
+{"call": 42413, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.16840660572052, "best_so_far": 0.09763296693563461}
+{"call": 42414, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2scnc2c1", "score": -1.0047173500061035, "best_so_far": 0.09763296693563461}
+{"call": 42415, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.184574007987976, "best_so_far": 0.09763296693563461}
+{"call": 42416, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.069381833076477, "best_so_far": 0.09763296693563461}
+{"call": 42417, "smiles": "[NH3+]c1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1419687271118164, "best_so_far": 0.09763296693563461}
+{"call": 42418, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)co1", "score": -1.0393741130828857, "best_so_far": 0.09763296693563461}
+{"call": 42419, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9326739311218262, "best_so_far": 0.09763296693563461}
+{"call": 42420, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.8871265649795532, "best_so_far": 0.09763296693563461}
+{"call": 42421, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)ns1", "score": -1.0239800214767456, "best_so_far": 0.09763296693563461}
+{"call": 42422, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.114814043045044, "best_so_far": 0.09763296693563461}
+{"call": 42423, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.7714481949806213, "best_so_far": 0.09763296693563461}
+{"call": 42424, "smiles": "Cc1ccc(F)c(NC(=O)N2CCC[C@H](C(F)(F)F)C2)c1", "score": -0.8020247220993042, "best_so_far": 0.09763296693563461}
+{"call": 42425, "smiles": "Cc1ccc(Cl)c(NC(=O)N2CCC[C@H](C(F)(F)F)C2)c1", "score": -0.8285828828811646, "best_so_far": 0.09763296693563461}
+{"call": 42426, "smiles": "Cc1ccc(F)c(NC(=O)N2CCC[C@H](C(F)(F)F)C2)c1", "score": -0.8020354509353638, "best_so_far": 0.09763296693563461}
+{"call": 42427, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@H](C(F)(F)F)C1", "score": -0.6693407893180847, "best_so_far": 0.09763296693563461}
+{"call": 42428, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CCC[C@@H](C(F)(F)F)C1", "score": -0.6763098239898682, "best_so_far": 0.09763296693563461}
+{"call": 42429, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@@H](C(F)(F)F)C1", "score": -0.6680983901023865, "best_so_far": 0.09763296693563461}
+{"call": 42430, "smiles": "O=C(Nc1cccc(O)c1F)N1CCC[C@@H](C(F)(F)F)C1", "score": -0.8169195055961609, "best_so_far": 0.09763296693563461}
+{"call": 42431, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](C(F)(F)F)C2)c(F)c1", "score": -0.796597957611084, "best_so_far": 0.09763296693563461}
+{"call": 42432, "smiles": "Cn1ccc(NC(=O)N2CC[C@@H](c3ccc(Cl)cc3)C2)n1", "score": -1.0115357637405396, "best_so_far": 0.09763296693563461}
+{"call": 42433, "smiles": "Cc1csc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -0.9177019596099854, "best_so_far": 0.09763296693563461}
+{"call": 42434, "smiles": "Cc1csc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)n1", "score": -0.9204165935516357, "best_so_far": 0.09763296693563461}
+{"call": 42435, "smiles": "Cc1csc(NC(=O)[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)n1", "score": -0.9267538189888, "best_so_far": 0.09763296693563461}
+{"call": 42436, "smiles": "C[C@H]1CN(C(=O)Cc2ccc(F)cc2)CC[C@@H]1c1ccc(F)cc1", "score": -0.798075795173645, "best_so_far": 0.09763296693563461}
+{"call": 42437, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.818609356880188, "best_so_far": 0.09763296693563461}
+{"call": 42438, "smiles": "C[C@H]1CN(C(=O)Cc2ccc(Cl)cc2)CC[C@H]1c1ccc(F)cc1", "score": -0.7287929058074951, "best_so_far": 0.09763296693563461}
+{"call": 42439, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CC[C@H]1c1ccc(F)cc1", "score": -0.7967502474784851, "best_so_far": 0.09763296693563461}
+{"call": 42440, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.8162180185317993, "best_so_far": 0.09763296693563461}
+{"call": 42441, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CC[C@@H]1c1ccc(F)cc1", "score": -0.8027516007423401, "best_so_far": 0.09763296693563461}
+{"call": 42442, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1c1ccc(F)cc1", "score": -0.713932454586029, "best_so_far": 0.09763296693563461}
+{"call": 42443, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)CC[C@@H]1c1ccc(F)cc1", "score": -0.7286516427993774, "best_so_far": 0.09763296693563461}
+{"call": 42444, "smiles": "C[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.8186085820198059, "best_so_far": 0.09763296693563461}
+{"call": 42445, "smiles": "Cc1ccc(CC(=O)N2CCC(O)(c3ccc(F)cc3)CC2)cc1", "score": -1.1848270893096924, "best_so_far": 0.09763296693563461}
+{"call": 42446, "smiles": "[NH3+]C1(c2ccc(F)cc2)CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -0.9804462194442749, "best_so_far": 0.09763296693563461}
+{"call": 42447, "smiles": "C[NH+]1CCN(C(=O)Cc2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C1", "score": -0.8009361028671265, "best_so_far": 0.09763296693563461}
+{"call": 42448, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0355702638626099, "best_so_far": 0.09763296693563461}
+{"call": 42449, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.911465048789978, "best_so_far": 0.09763296693563461}
+{"call": 42450, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCO[C@H]1c1ccc(F)cc1", "score": -1.2172644138336182, "best_so_far": 0.09763296693563461}
+{"call": 42451, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.1408668756484985, "best_so_far": 0.09763296693563461}
+{"call": 42452, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ncccc1Cl", "score": -0.8766830563545227, "best_so_far": 0.09763296693563461}
+{"call": 42453, "smiles": "Cc1cccnc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8581548929214478, "best_so_far": 0.09763296693563461}
+{"call": 42454, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.052130937576294, "best_so_far": 0.09763296693563461}
+{"call": 42455, "smiles": "Cc1cccnc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0184483528137207, "best_so_far": 0.09763296693563461}
+{"call": 42456, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)NC2CCCCC2)CC1", "score": -1.0072788000106812, "best_so_far": 0.09763296693563461}
+{"call": 42457, "smiles": "C[C@@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.5077418088912964, "best_so_far": 0.09763296693563461}
+{"call": 42458, "smiles": "Fc1ccc(C[NH+]2CCC(Oc3ccc(F)cc3)CC2)cc1", "score": -1.5037156343460083, "best_so_far": 0.09763296693563461}
+{"call": 42459, "smiles": "CCC(C)(C)C(=O)NCc1ccc(N2CCSCC2)cc1", "score": -1.492819905281067, "best_so_far": 0.09763296693563461}
+{"call": 42460, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1636513471603394, "best_so_far": 0.09763296693563461}
+{"call": 42461, "smiles": "CCC1CCC(C(=O)NCc2csc(C)n2)CC1", "score": -1.2112828493118286, "best_so_far": 0.09763296693563461}
+{"call": 42462, "smiles": "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.131096363067627, "best_so_far": 0.09763296693563461}
+{"call": 42463, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.492470383644104, "best_so_far": 0.09763296693563461}
+{"call": 42464, "smiles": "Cc1ccc(OCC(=O)NC[C@@H](O)C2CCOCC2)cc1", "score": -1.593397617340088, "best_so_far": 0.09763296693563461}
+{"call": 42465, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2[nH]1", "score": -0.87663733959198, "best_so_far": 0.09763296693563461}
+{"call": 42466, "smiles": "c1ccc(C[NH+]2CC[C@@H]3C[NH+](C[C@H]4CCCCO4)CC[C@H]3C2)cc1", "score": -1.3670457601547241, "best_so_far": 0.09763296693563461}
+{"call": 42467, "smiles": "c1ccc([C@H]2CCC[C@H](Nc3ccnn3-c3ccccc3)C2)cc1", "score": -1.196042537689209, "best_so_far": 0.09763296693563461}
+{"call": 42468, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.112953782081604, "best_so_far": 0.09763296693563461}
+{"call": 42469, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccncc1O", "score": -1.1519947052001953, "best_so_far": 0.09763296693563461}
+{"call": 42470, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(C)cc3)CC2)cc1", "score": -1.4675769805908203, "best_so_far": 0.09763296693563461}
+{"call": 42471, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccccc2O)cc1", "score": -1.0667744874954224, "best_so_far": 0.09763296693563461}
+{"call": 42472, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3O)CC2)cc1", "score": -1.3012446165084839, "best_so_far": 0.09763296693563461}
+{"call": 42473, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1Cl", "score": -0.9689327478408813, "best_so_far": 0.09763296693563461}
+{"call": 42474, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(O)cc1", "score": -1.528844952583313, "best_so_far": 0.09763296693563461}
+{"call": 42475, "smiles": "CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(C)cc2)cc1C", "score": -1.2086535692214966, "best_so_far": 0.09763296693563461}
+{"call": 42476, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(Br)cc3)[nH]c2c1", "score": -1.013696551322937, "best_so_far": 0.09763296693563461}
+{"call": 42477, "smiles": "O=C(NCc1ccc2c(c1)CCC2)N1CCCC[C@@H](F)C1", "score": -1.1328010559082031, "best_so_far": 0.09763296693563461}
+{"call": 42478, "smiles": "CC(C)C1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.0008461475372314, "best_so_far": 0.09763296693563461}
+{"call": 42479, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210178256034851, "best_so_far": 0.09763296693563461}
+{"call": 42480, "smiles": "CC(C)(O)C(=O)N[C@@H]1CCC[NH+](Cc2ccc(F)cc2)C1", "score": -1.4310431480407715, "best_so_far": 0.09763296693563461}
+{"call": 42481, "smiles": "Cc1ccc(C)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1175098419189453, "best_so_far": 0.09763296693563461}
+{"call": 42482, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)N1CCCCCC1", "score": -1.1933401823043823, "best_so_far": 0.09763296693563461}
+{"call": 42483, "smiles": "Cc1ccc(-c2cc(NCc3ccccc3)nc(O)n2)cc1", "score": -1.1422570943832397, "best_so_far": 0.09763296693563461}
+{"call": 42484, "smiles": "O=C(COc1ccc(F)cc1)Nc1ccc2ncoc2c1", "score": -1.3917808532714844, "best_so_far": 0.09763296693563461}
+{"call": 42485, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(C)c3)CC2)cc1", "score": -0.8008866906166077, "best_so_far": 0.09763296693563461}
+{"call": 42486, "smiles": "C[C@@H]1CN(C(=O)[C@@H]2CCC[NH+](Cc3ccccc3)C2)CCCO1", "score": -1.4731826782226562, "best_so_far": 0.09763296693563461}
+{"call": 42487, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.2761071920394897, "best_so_far": 0.09763296693563461}
+{"call": 42488, "smiles": "CC1=C(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)CCCO1", "score": -0.9145342111587524, "best_so_far": 0.09763296693563461}
+{"call": 42489, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.129772663116455, "best_so_far": 0.09763296693563461}
+{"call": 42490, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.738145649433136, "best_so_far": 0.09763296693563461}
+{"call": 42491, "smiles": "CCCC(=O)N1CCN(C(=O)c2ccc(F)cc2OC)CC1", "score": -1.0954657793045044, "best_so_far": 0.09763296693563461}
+{"call": 42492, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.47750866413116455, "best_so_far": 0.09763296693563461}
+{"call": 42493, "smiles": "O=S(=O)(CCCc1ccc(F)cc1)N1CCN(c2ccccc2)CC1", "score": -1.300514578819275, "best_so_far": 0.09763296693563461}
+{"call": 42494, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5593384504318237, "best_so_far": 0.09763296693563461}
+{"call": 42495, "smiles": "O=C([O-])[C@@H](C(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1", "score": -0.9352208375930786, "best_so_far": 0.09763296693563461}
+{"call": 42496, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(O)cc3)sc2c1", "score": -1.1108049154281616, "best_so_far": 0.09763296693563461}
+{"call": 42497, "smiles": "O=C(NCc1cccc(F)c1)N1CCc2ccc(Cl)cc21", "score": -0.9021816253662109, "best_so_far": 0.09763296693563461}
+{"call": 42498, "smiles": "O=C(NCc1cccc(O)c1)c1cc2cc(Br)ccc2[nH]1", "score": -1.0603429079055786, "best_so_far": 0.09763296693563461}
+{"call": 42499, "smiles": "Cc1nc2ccc(CNC(=O)N3CCC(O)CC3)cc2s1", "score": -0.9452754855155945, "best_so_far": 0.09763296693563461}
+{"call": 42500, "smiles": "C[C@@H]1CCC[C@H](NC(=O)N2CCC([NH+]3CCCC[C@@H]3C)CC2)C1", "score": -0.9710061550140381, "best_so_far": 0.09763296693563461}
+{"call": 42501, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0275061130523682, "best_so_far": 0.09763296693563461}
+{"call": 42502, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.3017258644104004, "best_so_far": 0.09763296693563461}
+{"call": 42503, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9642687439918518, "best_so_far": 0.09763296693563461}
+{"call": 42504, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)c1ccc(-c2ccc(Cl)cc2)nn1", "score": -0.8244404196739197, "best_so_far": 0.09763296693563461}
+{"call": 42505, "smiles": "CC(C)C(C)(C)NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.323211908340454, "best_so_far": 0.09763296693563461}
+{"call": 42506, "smiles": "Cc1ccccc1-c1ccc(C(=O)N[C@H]2CCC[C@@H]([NH3+])C2)cc1", "score": -1.1888285875320435, "best_so_far": 0.09763296693563461}
+{"call": 42507, "smiles": "Cc1ccc2c(c1)N(C(=O)CNC(=O)c1ccccc1)CC2", "score": -1.1461961269378662, "best_so_far": 0.09763296693563461}
+{"call": 42508, "smiles": "CC(C)[C@@H]1CCCN(C(=O)NC[C@H]2CCOC2)C1", "score": -1.5811713933944702, "best_so_far": 0.09763296693563461}
+{"call": 42509, "smiles": "CN(C)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1", "score": -1.2299208641052246, "best_so_far": 0.09763296693563461}
+{"call": 42510, "smiles": "CN(C)c1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1", "score": -1.5331013202667236, "best_so_far": 0.09763296693563461}
+{"call": 42511, "smiles": "CC(C)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1", "score": -1.2069530487060547, "best_so_far": 0.09763296693563461}
+{"call": 42512, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.8553588390350342, "best_so_far": 0.09763296693563461}
+{"call": 42513, "smiles": "O=C(N[C@H]1CCC[C@@H](c2ccc(Cl)cc2)CC1)C1CCCCC1", "score": -1.1662524938583374, "best_so_far": 0.09763296693563461}
+{"call": 42514, "smiles": "C[C@@H]1CCCCN(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C1", "score": -1.1907011270523071, "best_so_far": 0.09763296693563461}
+{"call": 42515, "smiles": "O=C(NC1CC(F)(F)C1)N1CC[NH+](C2CCCCC2)CC1", "score": -1.081461787223816, "best_so_far": 0.09763296693563461}
+{"call": 42516, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cn1", "score": -1.0501850843429565, "best_so_far": 0.09763296693563461}
+{"call": 42517, "smiles": "Cc1ccc(C[NH+]2CCC(C(=O)N3CCCC[C@H]3C)CC2)cc1", "score": -1.103920578956604, "best_so_far": 0.09763296693563461}
+{"call": 42518, "smiles": "Cc1cccc(CNC(=O)c2csc3ccc(F)cc23)c1", "score": -1.0806443691253662, "best_so_far": 0.09763296693563461}
+{"call": 42519, "smiles": "O=C(c1ccccc1F)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.001581072807312, "best_so_far": 0.09763296693563461}
+{"call": 42520, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6601974368095398, "best_so_far": 0.09763296693563461}
+{"call": 42521, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7639351487159729, "best_so_far": 0.09763296693563461}
+{"call": 42522, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5317853689193726, "best_so_far": 0.09763296693563461}
+{"call": 42523, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6544392108917236, "best_so_far": 0.09763296693563461}
+{"call": 42524, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5396876335144043, "best_so_far": 0.09763296693563461}
+{"call": 42525, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.727426290512085, "best_so_far": 0.09763296693563461}
+{"call": 42526, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1Cl", "score": -0.812296986579895, "best_so_far": 0.09763296693563461}
+{"call": 42527, "smiles": "O=C(CCc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.6733332872390747, "best_so_far": 0.09763296693563461}
+{"call": 42528, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H](C)C(C)C)CC2)cc1F", "score": -0.6288948059082031, "best_so_far": 0.09763296693563461}
+{"call": 42529, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -0.8314141035079956, "best_so_far": 0.09763296693563461}
+{"call": 42530, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)CCC(C)C(=O)O)CC2)cc1", "score": -1.0684313774108887, "best_so_far": 0.09763296693563461}
+{"call": 42531, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8092275857925415, "best_so_far": 0.09763296693563461}
+{"call": 42532, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cc(C)[nH]n3)s2)cc1", "score": -0.8023067712783813, "best_so_far": 0.09763296693563461}
+{"call": 42533, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9766876697540283, "best_so_far": 0.09763296693563461}
+{"call": 42534, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.05205500125885, "best_so_far": 0.09763296693563461}
+{"call": 42535, "smiles": "Cc1ccc(N2CC[C@@H](C(=O)Nc3cc(C)on3)C2)cc1", "score": -1.2202775478363037, "best_so_far": 0.09763296693563461}
+{"call": 42536, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)nc2)c(F)c1", "score": -0.9338474869728088, "best_so_far": 0.09763296693563461}
+{"call": 42537, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCC([NH+]2CCCCC2)CC1", "score": -0.9114663004875183, "best_so_far": 0.09763296693563461}
+{"call": 42538, "smiles": "Nc1cc(Br)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -0.9555448293685913, "best_so_far": 0.09763296693563461}
+{"call": 42539, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1cc(Br)ccc1Cl", "score": -0.7061810493469238, "best_so_far": 0.09763296693563461}
+{"call": 42540, "smiles": "Cc1cccc(CNC(=O)N2CCOC3(CCCC3)C2)c1", "score": -1.5761061906814575, "best_so_far": 0.09763296693563461}
+{"call": 42541, "smiles": "O=C(NCc1cccc(F)c1)N1CCC2(CCOCC2)C1", "score": -1.5907586812973022, "best_so_far": 0.09763296693563461}
+{"call": 42542, "smiles": "O=C(NCc1cccc(Br)c1)N1CCOC2(CCCC2)C1", "score": -1.4723573923110962, "best_so_far": 0.09763296693563461}
+{"call": 42543, "smiles": "Cc1cccc(CNC(=O)N2CCC3(CCOCC3)C2)c1", "score": -1.5681072473526, "best_so_far": 0.09763296693563461}
+{"call": 42544, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(C)(C)C", "score": -0.8020667433738708, "best_so_far": 0.09763296693563461}
+{"call": 42545, "smiles": "O=C(C[C@H]1CCCc2ccccc21)N1CCN(C(=O)c2ccccc2)CC1", "score": -0.9150067567825317, "best_so_far": 0.09763296693563461}
+{"call": 42546, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.7207349538803101, "best_so_far": 0.09763296693563461}
+{"call": 42547, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.6416152715682983, "best_so_far": 0.09763296693563461}
+{"call": 42548, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.185197114944458, "best_so_far": 0.09763296693563461}
+{"call": 42549, "smiles": "CC(C)[C@@H](CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1", "score": -0.9410456418991089, "best_so_far": 0.09763296693563461}
+{"call": 42550, "smiles": "O=S(=O)(c1ccccc1-c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.0726948976516724, "best_so_far": 0.09763296693563461}
+{"call": 42551, "smiles": "O=C(C(O)=NCc1ccc(F)cc1)N1CCN(c2ccccc2)CC1", "score": -1.0817718505859375, "best_so_far": 0.09763296693563461}
+{"call": 42552, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.509446918964386, "best_so_far": 0.09763296693563461}
+{"call": 42553, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5317714214324951, "best_so_far": 0.09763296693563461}
+{"call": 42554, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3927035629749298, "best_so_far": 0.09763296693563461}
+{"call": 42555, "smiles": "O=C(c1ccc2[nH]c(=O)sc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.555013120174408, "best_so_far": 0.09763296693563461}
+{"call": 42556, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4440363943576813, "best_so_far": 0.09763296693563461}
+{"call": 42557, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.8000676035881042, "best_so_far": 0.09763296693563461}
+{"call": 42558, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.49177682399749756, "best_so_far": 0.09763296693563461}
+{"call": 42559, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8251901268959045, "best_so_far": 0.09763296693563461}
+{"call": 42560, "smiles": "CC(C)[C@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.5523540377616882, "best_so_far": 0.09763296693563461}
+{"call": 42561, "smiles": "CC(C)[C@H](C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.480111688375473, "best_so_far": 0.09763296693563461}
+{"call": 42562, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)[C@H](C)C(C)C)CC2)ccc1Cl", "score": -0.5523475408554077, "best_so_far": 0.09763296693563461}
+{"call": 42563, "smiles": "CC(C)[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1", "score": -0.422760933637619, "best_so_far": 0.09763296693563461}
+{"call": 42564, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.6667029857635498, "best_so_far": 0.09763296693563461}
+{"call": 42565, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2Cc3ccccc32)CC1", "score": -0.7493562698364258, "best_so_far": 0.09763296693563461}
+{"call": 42566, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)C2Cc3ccccc32)CC1", "score": -0.661296010017395, "best_so_far": 0.09763296693563461}
+{"call": 42567, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8050317764282227, "best_so_far": 0.09763296693563461}
+{"call": 42568, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ncccc12", "score": -0.3982739746570587, "best_so_far": 0.09763296693563461}
+{"call": 42569, "smiles": "O=C(c1ccc(Cl)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5120669603347778, "best_so_far": 0.09763296693563461}
+{"call": 42570, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4526342451572418, "best_so_far": 0.09763296693563461}
+{"call": 42571, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608546495437622, "best_so_far": 0.09763296693563461}
+{"call": 42572, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5356206297874451, "best_so_far": 0.09763296693563461}
+{"call": 42573, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8892884850502014, "best_so_far": 0.09763296693563461}
+{"call": 42574, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8171948194503784, "best_so_far": 0.09763296693563461}
+{"call": 42575, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.7008052468299866, "best_so_far": 0.09763296693563461}
+{"call": 42576, "smiles": "N#Cc1ccc(N2CCN(C(=O)CCc3ccc(F)cc3)CC2)cc1", "score": -0.9827072620391846, "best_so_far": 0.09763296693563461}
+{"call": 42577, "smiles": "O=C(CCc1ccc(F)cc1)N1CCN(c2nc3ccccc3o2)CC1", "score": -0.8426923751831055, "best_so_far": 0.09763296693563461}
+{"call": 42578, "smiles": "N#Cc1ccc(N2CCN(C(=O)CCc3ccc(F)cc3)CC2)cn1", "score": -0.8596208095550537, "best_so_far": 0.09763296693563461}
+{"call": 42579, "smiles": "O=C(CCc1ccc(F)cc1)N1CCN(c2nc3ccccc3[nH]2)CC1", "score": -0.7449299693107605, "best_so_far": 0.09763296693563461}
+{"call": 42580, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)nc2)c(F)c1", "score": -0.9340575337409973, "best_so_far": 0.09763296693563461}
+{"call": 42581, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(N2CCCCC2)nc1", "score": -0.8857275247573853, "best_so_far": 0.09763296693563461}
+{"call": 42582, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(F)cc1F", "score": -0.8446033596992493, "best_so_far": 0.09763296693563461}
+{"call": 42583, "smiles": "Nc1ccc(F)c(C(=O)Nc2ccc(N3CCCCC3)cc2)c1", "score": -0.9863241314888, "best_so_far": 0.09763296693563461}
+{"call": 42584, "smiles": "CC1CCN(C=O)C1", "score": -2.082677125930786, "best_so_far": 0.09763296693563461}
+{"call": 42585, "smiles": "NC(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.7107042074203491, "best_so_far": 0.09763296693563461}
+{"call": 42586, "smiles": "O=CN1CCN(c2ccccc2)CC1", "score": -1.8030180931091309, "best_so_far": 0.09763296693563461}
+{"call": 42587, "smiles": "CC1CN1C(=O)NCc1ccccc1", "score": -1.784165859222412, "best_so_far": 0.09763296693563461}
+{"call": 42588, "smiles": "CCc1ccc(-c2ccc(C(N)=O)cc2)cc1", "score": -1.6096303462982178, "best_so_far": 0.09763296693563461}
+{"call": 42589, "smiles": "O=C(NCC1C[NH2+]C1)C1CCCCC1", "score": -1.7826335430145264, "best_so_far": 0.09763296693563461}
+{"call": 42590, "smiles": "c1ccc(C[NH2+]C2CCNCC2)cc1", "score": -1.8342154026031494, "best_so_far": 0.09763296693563461}
+{"call": 42591, "smiles": "O=CNc1ccccc1", "score": -2.0478341579437256, "best_so_far": 0.09763296693563461}
+{"call": 42592, "smiles": "CNC(=O)N1CCCC1", "score": -1.9829621315002441, "best_so_far": 0.09763296693563461}
+{"call": 42593, "smiles": "NC=O", "score": -2.332247734069824, "best_so_far": 0.09763296693563461}
+{"call": 42594, "smiles": "CCOc1ccc(NC=O)cc1", "score": -1.949397087097168, "best_so_far": 0.09763296693563461}
+{"call": 42595, "smiles": "Cc1ccc(F)cc1", "score": -2.0087201595306396, "best_so_far": 0.09763296693563461}
+{"call": 42596, "smiles": "CNC(=O)N1CCC1c1ccccc1", "score": -1.7474429607391357, "best_so_far": 0.09763296693563461}
+{"call": 42597, "smiles": "NC(=O)Nc1ccc(-c2nn[n-]n2)cc1", "score": -1.6871061325073242, "best_so_far": 0.09763296693563461}
+{"call": 42598, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
+{"call": 42599, "smiles": "C1CNCCN1", "score": -2.1600911617279053, "best_so_far": 0.09763296693563461}
+{"call": 42600, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
+{"call": 42601, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
+{"call": 42602, "smiles": "c1ccc(N2CCNCC2)cc1", "score": -1.881077766418457, "best_so_far": 0.09763296693563461}
+{"call": 42603, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 42604, "smiles": "C[C@@H]1CNC[C@@H](C)O1", "score": -2.035555362701416, "best_so_far": 0.09763296693563461}
+{"call": 42605, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
+{"call": 42606, "smiles": "O=CNCc1ccc(C2=NC=C2)cc1", "score": -1.795593023300171, "best_so_far": 0.09763296693563461}
+{"call": 42607, "smiles": "CNC(=O)c1ccccc1", "score": -1.9662724733352661, "best_so_far": 0.09763296693563461}
+{"call": 42608, "smiles": "C1COCCN1", "score": -2.1814475059509277, "best_so_far": 0.09763296693563461}
+{"call": 42609, "smiles": "O=CNc1ccccc1", "score": -2.047834634780884, "best_so_far": 0.09763296693563461}
+{"call": 42610, "smiles": "N", "score": -2.5096163749694824, "best_so_far": 0.09763296693563461}
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+{"call": 42612, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
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+{"call": 42617, "smiles": "CCOc1ccc(C(N)=O)cc1", "score": -1.9013071060180664, "best_so_far": 0.09763296693563461}
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+{"call": 42619, "smiles": "CNC(N)=O", "score": -2.1769113540649414, "best_so_far": 0.09763296693563461}
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+{"call": 42622, "smiles": "CNC=O", "score": -2.2692720890045166, "best_so_far": 0.09763296693563461}
+{"call": 42623, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
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+{"call": 42627, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
+{"call": 42628, "smiles": "Cc1ccccc1", "score": -2.126345634460449, "best_so_far": 0.09763296693563461}
+{"call": 42629, "smiles": "Cc1ccccc1", "score": -2.126345634460449, "best_so_far": 0.09763296693563461}
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+{"call": 42631, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
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+{"call": 42633, "smiles": "O=CNC1CCNCC1", "score": -2.014098644256592, "best_so_far": 0.09763296693563461}
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+{"call": 42645, "smiles": "O=CNCc1cccs1", "score": -1.998214602470398, "best_so_far": 0.09763296693563461}
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+{"call": 42650, "smiles": "Cc1ccccc1", "score": -2.126345634460449, "best_so_far": 0.09763296693563461}
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+{"call": 42654, "smiles": "CNC=O", "score": -2.2790355682373047, "best_so_far": 0.09763296693563461}
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+{"call": 42660, "smiles": "CCCCCNC=O", "score": -2.102932929992676, "best_so_far": 0.09763296693563461}
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+{"call": 42663, "smiles": "CC[NH+]1CC(NC=O)C1", "score": -2.051270008087158, "best_so_far": 0.09763296693563461}
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+{"call": 42665, "smiles": "O=C(NCC[NH+]1CCNCC1)C1CCCCC1", "score": -1.697000503540039, "best_so_far": 0.09763296693563461}
+{"call": 42666, "smiles": "CNC(=O)c1ccccc1", "score": -2.0095102787017822, "best_so_far": 0.09763296693563461}
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+{"call": 42668, "smiles": "O=CNc1ccc(O)cc1", "score": -1.9698607921600342, "best_so_far": 0.09763296693563461}
+{"call": 42669, "smiles": "O=C(NCC1=CC=C1)c1ccc(NCCCO)cc1", "score": -1.6531586647033691, "best_so_far": 0.09763296693563461}
+{"call": 42670, "smiles": "NC(=O)NC1CCN(CC(F)(F)F)C1", "score": -1.6877291202545166, "best_so_far": 0.09763296693563461}
+{"call": 42671, "smiles": "CCCNC(=O)NC1CCN(c2ccccc2)C1", "score": -1.7047953605651855, "best_so_far": 0.09763296693563461}
+{"call": 42672, "smiles": "CC(C)C[NH+]1CCC(NC(=O)NC2=CC=C2)CC1", "score": -1.6364682912826538, "best_so_far": 0.09763296693563461}
+{"call": 42673, "smiles": "CC(C)C[NH+]1CCC(NC(=O)NC2=CC=C2)CC1", "score": -1.6371381282806396, "best_so_far": 0.09763296693563461}
+{"call": 42674, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 42675, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 42676, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 42677, "smiles": "O=CN1CCC1c1ccccc1", "score": -1.8682259321212769, "best_so_far": 0.09763296693563461}
+{"call": 42678, "smiles": "CC(C)C[NH+]1CCC(NC(=O)NC2=CC=C2)CC1", "score": -1.6360793113708496, "best_so_far": 0.09763296693563461}
+{"call": 42679, "smiles": "CC(C)C[NH+]1CCC(NC(=O)NC2=CC=C2)CC1", "score": -1.639451026916504, "best_so_far": 0.09763296693563461}
+{"call": 42680, "smiles": "CC(C)C[NH+]1CCC(NC(=O)NC2=CC=C2)CC1", "score": -1.6372277736663818, "best_so_far": 0.09763296693563461}
+{"call": 42681, "smiles": "CC(C)C[NH+]1CCC(NC(=O)NC2CCC2)CC1", "score": -1.6119871139526367, "best_so_far": 0.09763296693563461}
+{"call": 42682, "smiles": "CC(C)C[NH+]1CCC(NC(=O)NC2=CC=C2)CC1", "score": -1.638216257095337, "best_so_far": 0.09763296693563461}
+{"call": 42683, "smiles": "CCCC[NH+]1CCC(NC(N)=O)CC1", "score": -1.829696774482727, "best_so_far": 0.09763296693563461}
+{"call": 42684, "smiles": "CC(C)C[NH+]1CCC(NC(=O)NC2=CC=C2)CC1", "score": -1.6365078687667847, "best_so_far": 0.09763296693563461}
+{"call": 42685, "smiles": "CC(C)C[NH+]1CCC(NC(=O)NC2=CC=C2)CC1", "score": -1.6741878986358643, "best_so_far": 0.09763296693563461}
+{"call": 42686, "smiles": "O=CNCc1cc(-c2ccccc2)on1", "score": -1.7773224115371704, "best_so_far": 0.09763296693563461}
+{"call": 42687, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 42688, "smiles": "CNC(=O)c1ccn(-c2ccccc2)n1", "score": -1.7095485925674438, "best_so_far": 0.09763296693563461}
+{"call": 42689, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 42690, "smiles": "O=CNCc1ccccc1", "score": -2.0145390033721924, "best_so_far": 0.09763296693563461}
+{"call": 42691, "smiles": "CCNc1ccc(C(=O)NCc2ccccc2)cc1", "score": -1.6347039937973022, "best_so_far": 0.09763296693563461}
+{"call": 42692, "smiles": "O=C1NCc2ccc(cc2)NCCCc2ccccc21", "score": -0.9420662522315979, "best_so_far": 0.09763296693563461}
+{"call": 42693, "smiles": "O=C(NCc1ccccc1)c1ccccc1", "score": -1.7718706130981445, "best_so_far": 0.09763296693563461}
+{"call": 42694, "smiles": "O=CNC1C[NH+](Cc2ccccc2)C1", "score": -1.8397369384765625, "best_so_far": 0.09763296693563461}
+{"call": 42695, "smiles": "O=C(NC1C[NH+](Cc2ccccc2)C1)C1=CC=C1", "score": -1.6718900203704834, "best_so_far": 0.09763296693563461}
+{"call": 42696, "smiles": "O=C(NC1C[NH+](Cc2ccccc2)C1)C1=CC=C1", "score": -1.6598049402236938, "best_so_far": 0.09763296693563461}
+{"call": 42697, "smiles": "O=C(NC1C[NH+](Cc2ccccc2)C1)C1=CC=C1", "score": -1.6718895435333252, "best_so_far": 0.09763296693563461}
+{"call": 42698, "smiles": "FC(F)(F)CN1CCCC1", "score": -1.8558002710342407, "best_so_far": 0.09763296693563461}
+{"call": 42699, "smiles": "CC(F)(F)F", "score": -2.0874199867248535, "best_so_far": 0.09763296693563461}
+{"call": 42700, "smiles": "CC(F)(F)F", "score": -2.087421417236328, "best_so_far": 0.09763296693563461}
+{"call": 42701, "smiles": "NC(=O)NC1CCN(CC(F)(F)F)CC1", "score": -1.5339406728744507, "best_so_far": 0.09763296693563461}
+{"call": 42702, "smiles": "O=C(NCC[NH+]1CCNCC1)C1CCCCC1", "score": -1.6964528560638428, "best_so_far": 0.09763296693563461}
+{"call": 42703, "smiles": "O=C(NCC[NH+]1CCNCC1)C1CCCCC1", "score": -1.6980019807815552, "best_so_far": 0.09763296693563461}
+{"call": 42704, "smiles": "O=C(NCC[NH+]1CCNCC1)C1CCCCC1", "score": -1.6984316110610962, "best_so_far": 0.09763296693563461}
+{"call": 42705, "smiles": "CCNC=O", "score": -2.2269186973571777, "best_so_far": 0.09763296693563461}
+{"call": 42706, "smiles": "O=C(NC1C[NH+](Cc2ccccc2)C1)C1=CC=N1", "score": -1.651503324508667, "best_so_far": 0.09763296693563461}
+{"call": 42707, "smiles": "O=CNC1C[NH+](Cc2ccccc2)C1", "score": -1.8397364616394043, "best_so_far": 0.09763296693563461}
+{"call": 42708, "smiles": "O=C(NC1C[NH+](Cc2ccccc2)C1)C1=CC=C1", "score": -1.670168399810791, "best_so_far": 0.09763296693563461}
+{"call": 42709, "smiles": "O=C(NC1C[NH+](Cc2ccccc2)C1)C1=CC=C1", "score": -1.6709574460983276, "best_so_far": 0.09763296693563461}
+{"call": 42710, "smiles": "COc1ccc(C(=O)NCCCc2ccccc2)cn1", "score": -1.6029765605926514, "best_so_far": 0.09763296693563461}
+{"call": 42711, "smiles": "O=C(O)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1", "score": -1.0064160823822021, "best_so_far": 0.09763296693563461}
+{"call": 42712, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1O)c1ccccc1", "score": -1.304978847503662, "best_so_far": 0.09763296693563461}
+{"call": 42713, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.2427623271942139, "best_so_far": 0.09763296693563461}
+{"call": 42714, "smiles": "O=C(Cc1ccc(Cl)cc1)NCc1cc2ccccc2o1", "score": -1.3481199741363525, "best_so_far": 0.09763296693563461}
+{"call": 42715, "smiles": "Cc1ccc(N2CCC(NC(=O)[C@H]3CCCCO3)CC2)c(C)c1", "score": -1.1068331003189087, "best_so_far": 0.09763296693563461}
+{"call": 42716, "smiles": "Cc1ccc(N)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1", "score": -1.109651803970337, "best_so_far": 0.09763296693563461}
+{"call": 42717, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ncccc3C)CC2)cc1", "score": -0.9932792782783508, "best_so_far": 0.09763296693563461}
+{"call": 42718, "smiles": "COC(=O)CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.5194764137268066, "best_so_far": 0.09763296693563461}
+{"call": 42719, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.237961769104004, "best_so_far": 0.09763296693563461}
+{"call": 42720, "smiles": "COc1ccc(COc2ccc(C(C)C)cc2)cc1", "score": -1.5893597602844238, "best_so_far": 0.09763296693563461}
+{"call": 42721, "smiles": "Nc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.1619932651519775, "best_so_far": 0.09763296693563461}
+{"call": 42722, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2c(c1)CCCC2", "score": -1.2740685939788818, "best_so_far": 0.09763296693563461}
+{"call": 42723, "smiles": "C[C@@H]1C[C@H](NC(=O)C(C)(C)C)CC[NH+]1Cc1ccccc1", "score": -1.3528361320495605, "best_so_far": 0.09763296693563461}
+{"call": 42724, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(O)cc1", "score": -1.0118311643600464, "best_so_far": 0.09763296693563461}
+{"call": 42725, "smiles": "CCN(C)C(=O)CCNC(=O)c1ccc(F)cc1F", "score": -1.1168696880340576, "best_so_far": 0.09763296693563461}
+{"call": 42726, "smiles": "CCC1CCN(C(=O)N2CCN(c3ccc(C)cn3)CC2)CC1", "score": -0.9240091443061829, "best_so_far": 0.09763296693563461}
+{"call": 42727, "smiles": "Cc1ccc(C(=O)Nc2cccc(C3CCOCC3)c2)c(Cl)c1", "score": -1.1494182348251343, "best_so_far": 0.09763296693563461}
+{"call": 42728, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.0703321695327759, "best_so_far": 0.09763296693563461}
+{"call": 42729, "smiles": "CCOc1ccccc1C(=O)N[C@H]1CC[C@@H]([NH3+])C1", "score": -1.601746678352356, "best_so_far": 0.09763296693563461}
+{"call": 42730, "smiles": "Cc1cnc(O)cc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.2307660579681396, "best_so_far": 0.09763296693563461}
+{"call": 42731, "smiles": "O=C(C[NH+]1CCCCC1)N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.4468622207641602, "best_so_far": 0.09763296693563461}
+{"call": 42732, "smiles": "CN1CCN(c2ccc(OCc3ccc(F)cc3)cc2)CC1", "score": -1.3417105674743652, "best_so_far": 0.09763296693563461}
+{"call": 42733, "smiles": "O=C(NC1CCCC1)c1ccc2nc(-c3ccccc3)sc2c1", "score": -0.8914453983306885, "best_so_far": 0.09763296693563461}
+{"call": 42734, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2133671045303345, "best_so_far": 0.09763296693563461}
+{"call": 42735, "smiles": "COc1ccc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1", "score": -0.9208519458770752, "best_so_far": 0.09763296693563461}
+{"call": 42736, "smiles": "CC(C)CNC(=O)CCOc1ccccc1", "score": -1.8258732557296753, "best_so_far": 0.09763296693563461}
+{"call": 42737, "smiles": "Nc1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1", "score": -1.3696057796478271, "best_so_far": 0.09763296693563461}
+{"call": 42738, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "score": -1.0761897563934326, "best_so_far": 0.09763296693563461}
+{"call": 42739, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.1002907752990723, "best_so_far": 0.09763296693563461}
+{"call": 42740, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -0.910740077495575, "best_so_far": 0.09763296693563461}
+{"call": 42741, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9300223588943481, "best_so_far": 0.09763296693563461}
+{"call": 42742, "smiles": "O=C(c1cn[nH]c1-c1cccs1)N1CCC[C@@H]1c1ccccc1", "score": -0.9851605892181396, "best_so_far": 0.09763296693563461}
+{"call": 42743, "smiles": "N#Cc1ccc(C(=O)N2CCC(Oc3ccccc3)C2)cc1", "score": -1.5454219579696655, "best_so_far": 0.09763296693563461}
+{"call": 42744, "smiles": "O=C([O-])[C@H]1CCN(C(=O)c2ccc(-c3ccccc3)cn2)C1", "score": -1.2614831924438477, "best_so_far": 0.09763296693563461}
+{"call": 42745, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1ccc2nc[nH]c2c1", "score": -1.0728116035461426, "best_so_far": 0.09763296693563461}
+{"call": 42746, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.117347240447998, "best_so_far": 0.09763296693563461}
+{"call": 42747, "smiles": "O=C(c1cc2ccccc2o1)N1CCC[C@H]1Cc1ccccc1", "score": -1.2467923164367676, "best_so_far": 0.09763296693563461}
+{"call": 42748, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.1788479089736938, "best_so_far": 0.09763296693563461}
+{"call": 42749, "smiles": "Cc1cc(O)ccc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.251283049583435, "best_so_far": 0.09763296693563461}
+{"call": 42750, "smiles": "COc1cccc(C[NH+]2CCN(c3nc4ccccc4s3)CC2)c1", "score": -0.9108076095581055, "best_so_far": 0.09763296693563461}
+{"call": 42751, "smiles": "COc1ccc(CNC(=O)CN2CCCC2)cc1", "score": -1.6850608587265015, "best_so_far": 0.09763296693563461}
+{"call": 42752, "smiles": "COc1ccc(-c2cc(C)nn2Cc2ccc(O)cc2)cc1", "score": -1.1396822929382324, "best_so_far": 0.09763296693563461}
+{"call": 42753, "smiles": "COc1ccc(C[NH+]2C[C@@H](O)C[C@H]2c2ccc(Cl)cc2)cc1", "score": -1.3322697877883911, "best_so_far": 0.09763296693563461}
+{"call": 42754, "smiles": "C[NH+](C)C1CCN(C(=O)C2CCN(c3ccccc3)CC2)CC1", "score": -1.0550111532211304, "best_so_far": 0.09763296693563461}
+{"call": 42755, "smiles": "Cc1ccc(OCC(=O)N2CC[NH+](C3CCCCC3)CC2)cc1", "score": -1.3817548751831055, "best_so_far": 0.09763296693563461}
+{"call": 42756, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9253560900688171, "best_so_far": 0.09763296693563461}
+{"call": 42757, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(C)cc3)CC2)CC1", "score": -1.185937523841858, "best_so_far": 0.09763296693563461}
+{"call": 42758, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "score": -1.4702720642089844, "best_so_far": 0.09763296693563461}
+{"call": 42759, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccc(Br)cc1)N1CC[C@H](O)C1", "score": -1.1890037059783936, "best_so_far": 0.09763296693563461}
+{"call": 42760, "smiles": "Nc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -0.9537563920021057, "best_so_far": 0.09763296693563461}
+{"call": 42761, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.01725172996521, "best_so_far": 0.09763296693563461}
+{"call": 42762, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2cccc(Cl)c2)o1", "score": -1.3633472919464111, "best_so_far": 0.09763296693563461}
+{"call": 42763, "smiles": "CC(C)(O)CNC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -1.388518214225769, "best_so_far": 0.09763296693563461}
+{"call": 42764, "smiles": "Cc1ccc(I)c(C(=O)Nc2ccc(N3CCCCC3)nc2)c1", "score": -0.9053078889846802, "best_so_far": 0.09763296693563461}
+{"call": 42765, "smiles": "O=C(NCc1ccc(F)c(Br)c1)[C@H]1CCc2[nH]ccc2C1", "score": -0.7651762366294861, "best_so_far": 0.09763296693563461}
+{"call": 42766, "smiles": "Cc1cc(C(=O)NCc2ccc3[nH]ccc3c2)ccc1Cl", "score": -1.0800318717956543, "best_so_far": 0.09763296693563461}
+{"call": 42767, "smiles": "O=C(NCc1ccc(Br)cn1)c1ccc2c(c1)OCCO2", "score": -1.0877611637115479, "best_so_far": 0.09763296693563461}
+{"call": 42768, "smiles": "O=C(NCc1ccc(O)c(Br)c1)c1ccc2nc[nH]c2c1", "score": -0.9046847820281982, "best_so_far": 0.09763296693563461}
+{"call": 42769, "smiles": "NC(=O)c1ccc(NC(=O)[C@H]2CCc3ccccc3C2)cc1", "score": -1.192692756652832, "best_so_far": 0.09763296693563461}
+{"call": 42770, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.1892344951629639, "best_so_far": 0.09763296693563461}
+{"call": 42771, "smiles": "Cc1cccc(C(=O)N[C@H]2CCN(c3ccc(C)s3)C2)c1", "score": -1.2319079637527466, "best_so_far": 0.09763296693563461}
+{"call": 42772, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885433077812195, "best_so_far": 0.09763296693563461}
+{"call": 42773, "smiles": "Cc1cc(Cl)ccc1CNC(=O)N1CC2(CCOCC2)C1", "score": -1.3691812753677368, "best_so_far": 0.09763296693563461}
+{"call": 42774, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)C1CC1C1CCOCC1", "score": -0.8905963897705078, "best_so_far": 0.09763296693563461}
+{"call": 42775, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.7432548403739929, "best_so_far": 0.09763296693563461}
+{"call": 42776, "smiles": "CC1(O)CCN(C(=O)NCc2ccc(F)c(Br)c2)C1", "score": -1.2128068208694458, "best_so_far": 0.09763296693563461}
+{"call": 42777, "smiles": "CC1(C)CC[C@@H](C(=O)NCc2ccc(Br)c(F)c2)C1", "score": -1.1021702289581299, "best_so_far": 0.09763296693563461}
+{"call": 42778, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0374637842178345, "best_so_far": 0.09763296693563461}
+{"call": 42779, "smiles": "O=C(N[C@H]1CC[C@@H](F)C1)N1CCC[C@@H]1c1ccc(Br)cc1", "score": -1.0087018013000488, "best_so_far": 0.09763296693563461}
+{"call": 42780, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccc(F)cc1)N1CC[C@@H](F)C1", "score": -0.9717097878456116, "best_so_far": 0.09763296693563461}
+{"call": 42781, "smiles": "Nc1ncccc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -0.9735868573188782, "best_so_far": 0.09763296693563461}
+{"call": 42782, "smiles": "O=C(NC[C@@H](O)c1ccc(Cl)c(Cl)c1)c1cccc(Br)c1", "score": -0.7938535809516907, "best_so_far": 0.09763296693563461}
+{"call": 42783, "smiles": "NC(=O)c1ccc(NC(=O)c2ccc(F)c(Cl)c2)cc1", "score": -0.9843041896820068, "best_so_far": 0.09763296693563461}
+{"call": 42784, "smiles": "Cc1ccc(C(=O)NCc2ccc3[nH]ncc3c2)cc1Cl", "score": -0.8958715796470642, "best_so_far": 0.09763296693563461}
+{"call": 42785, "smiles": "Cc1ccc(C(=O)NCc2ccc3n[nH]nc3c2)cc1C", "score": -0.884867787361145, "best_so_far": 0.09763296693563461}
+{"call": 42786, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1Cl", "score": -0.7551934123039246, "best_so_far": 0.09763296693563461}
+{"call": 42787, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(O)c1", "score": -1.145912528038025, "best_so_far": 0.09763296693563461}
+{"call": 42788, "smiles": "CN1CC[C@H](NC(=O)c2ccc(N3CCCCC3)cc2)C1=O", "score": -1.2473745346069336, "best_so_far": 0.09763296693563461}
+{"call": 42789, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.9266346096992493, "best_so_far": 0.09763296693563461}
+{"call": 42790, "smiles": "COc1cccc([C@@H]2COCC[NH+]2Cc2cc3ccccc3o2)c1", "score": -1.2444674968719482, "best_so_far": 0.09763296693563461}
+{"call": 42791, "smiles": "COc1cccc(C[NH+]2CCN(C(=O)C(C)(F)F)CC2)c1", "score": -1.2682160139083862, "best_so_far": 0.09763296693563461}
+{"call": 42792, "smiles": "COc1cccc(C2CCCCN2Cc2ccc(C#N)cc2)c1", "score": -1.3404505252838135, "best_so_far": 0.09763296693563461}
+{"call": 42793, "smiles": "COc1cccc(CN2CCN(c3nc4ccccc4s3)CC2)c1", "score": -1.0335562229156494, "best_so_far": 0.09763296693563461}
+{"call": 42794, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0016398429870605, "best_so_far": 0.09763296693563461}
+{"call": 42795, "smiles": "O=S(=O)(C1CC1)N1CCC(N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.7401694655418396, "best_so_far": 0.09763296693563461}
+{"call": 42796, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.062639594078064, "best_so_far": 0.09763296693563461}
+{"call": 42797, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(N)cc3)CC2)CC1", "score": -1.003831386566162, "best_so_far": 0.09763296693563461}
+{"call": 42798, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.11476469039917, "best_so_far": 0.09763296693563461}
+{"call": 42799, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898224472999573, "best_so_far": 0.09763296693563461}
+{"call": 42800, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1038837432861328, "best_so_far": 0.09763296693563461}
+{"call": 42801, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.917246401309967, "best_so_far": 0.09763296693563461}
+{"call": 42802, "smiles": "NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN(c2ccccc2)C1", "score": -1.2158983945846558, "best_so_far": 0.09763296693563461}
+{"call": 42803, "smiles": "O=C(c1ccco1)N1CCCC1c1noc(-c2ccccc2)n1", "score": -1.2411361932754517, "best_so_far": 0.09763296693563461}
+{"call": 42804, "smiles": "CC1(C)Cc2cc(C(=O)N3CCC[C@H]3c3ccccc3)ccc2O1", "score": -1.0366486310958862, "best_so_far": 0.09763296693563461}
+{"call": 42805, "smiles": "O=C(c1cccs1)N1CCC[C@H]1c1nc(-c2ccccc2)no1", "score": -1.0278173685073853, "best_so_far": 0.09763296693563461}
+{"call": 42806, "smiles": "CCC(CC)C(=O)N1CCC(N2CCN(c3ccc(C)cc3)CC2)CC1", "score": -0.7556517124176025, "best_so_far": 0.09763296693563461}
+{"call": 42807, "smiles": "CCCS(=O)(=O)N1CCC(N2CCN(c3ccc(C)cc3)CC2)CC1", "score": -1.0384211540222168, "best_so_far": 0.09763296693563461}
+{"call": 42808, "smiles": "CCC(CC)C(=O)N1CCC(N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.6978665590286255, "best_so_far": 0.09763296693563461}
+{"call": 42809, "smiles": "CCCS(=O)(=O)N1CCC(N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9898543357849121, "best_so_far": 0.09763296693563461}
+{"call": 42810, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC(C2CC2)C1", "score": -0.8812009692192078, "best_so_far": 0.09763296693563461}
+{"call": 42811, "smiles": "O=C(NCc1ccc(Br)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8119790554046631, "best_so_far": 0.09763296693563461}
+{"call": 42812, "smiles": "Cc1ccc(CNC(=O)N2CCc3sccc3C2)cc1O", "score": -1.1074151992797852, "best_so_far": 0.09763296693563461}
+{"call": 42813, "smiles": "Cc1cc(CNC(=O)N2CC[NH+]3CCC[C@H]3C2)ccc1Cl", "score": -0.9045253992080688, "best_so_far": 0.09763296693563461}
+{"call": 42814, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)cc1", "score": -0.7994470000267029, "best_so_far": 0.09763296693563461}
+{"call": 42815, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.2127292156219482, "best_so_far": 0.09763296693563461}
+{"call": 42816, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.013763666152954, "best_so_far": 0.09763296693563461}
+{"call": 42817, "smiles": "Nc1cc(Br)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -0.9607630372047424, "best_so_far": 0.09763296693563461}
+{"call": 42818, "smiles": "O=C(NC[C@@H](O)c1ccc(Cl)c(Cl)c1)c1cccc(F)c1", "score": -0.9473673701286316, "best_so_far": 0.09763296693563461}
+{"call": 42819, "smiles": "O=C(NC[C@H](O)c1ccc(Cl)c(Cl)c1)c1cccc(F)c1", "score": -0.9594108462333679, "best_so_far": 0.09763296693563461}
+{"call": 42820, "smiles": "O=C(NC[C@@H](O)c1ccc(Cl)c(F)c1)c1cccc(F)c1", "score": -0.9480864405632019, "best_so_far": 0.09763296693563461}
+{"call": 42821, "smiles": "Cc1cccc(C(=O)NC[C@@H](O)c2ccc(Cl)c(Cl)c2)c1", "score": -1.025281548500061, "best_so_far": 0.09763296693563461}
+{"call": 42822, "smiles": "Nc1ccc(C(=O)NCc2ccc3[nH]ccc3c2)cc1F", "score": -1.0041141510009766, "best_so_far": 0.09763296693563461}
+{"call": 42823, "smiles": "O=C(NCc1ccc2n[nH]nc2c1)c1ccc(F)c(F)c1", "score": -0.7535977959632874, "best_so_far": 0.09763296693563461}
+{"call": 42824, "smiles": "Cc1cc(C(=O)NCc2ccc3scnc3c2)ccc1O", "score": -0.9943655133247375, "best_so_far": 0.09763296693563461}
+{"call": 42825, "smiles": "Cc1ccc(C(=O)NCc2ccc3nc[nH]c3c2)cc1C", "score": -1.0222511291503906, "best_so_far": 0.09763296693563461}
+{"call": 42826, "smiles": "O=C(NCc1ccc(F)c(O)c1)N1CC(C2CC2)C1", "score": -1.229914665222168, "best_so_far": 0.09763296693563461}
+{"call": 42827, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)N1CCn2ncnc2C1", "score": -0.5777232646942139, "best_so_far": 0.09763296693563461}
+{"call": 42828, "smiles": "Cc1cc(CNC(=O)N2CC[NH+]3CCC[C@H]3C2)ccc1Cl", "score": -0.9027824997901917, "best_so_far": 0.09763296693563461}
+{"call": 42829, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8336837291717529, "best_so_far": 0.09763296693563461}
+{"call": 42830, "smiles": "Cc1cc(C(=O)NCc2ccc3[nH]ncc3c2)ccc1F", "score": -0.9739245772361755, "best_so_far": 0.09763296693563461}
+{"call": 42831, "smiles": "Cc1ccc(C(=O)NCc2ccc3[nH]ccc3c2)cc1Cl", "score": -0.9681781530380249, "best_so_far": 0.09763296693563461}
+{"call": 42832, "smiles": "O=C(NCc1ccc2cc[nH]c2c1)c1ccc(Cl)c(Cl)c1", "score": -0.8391495943069458, "best_so_far": 0.09763296693563461}
+{"call": 42833, "smiles": "Cc1ccc(CNC(=O)c2ccc3cn[nH]c3c2)cc1Br", "score": -0.8699110150337219, "best_so_far": 0.09763296693563461}
+{"call": 42834, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0530849695205688, "best_so_far": 0.09763296693563461}
+{"call": 42835, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0559133291244507, "best_so_far": 0.09763296693563461}
+{"call": 42836, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ncccc3C)CC2)cc1", "score": -1.098821997642517, "best_so_far": 0.09763296693563461}
+{"call": 42837, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9722460508346558, "best_so_far": 0.09763296693563461}
+{"call": 42838, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274235486984253, "best_so_far": 0.09763296693563461}
+{"call": 42839, "smiles": "C=C(C)C(=O)Oc1ccc(NC(=O)CC(C)C)cc1", "score": -1.570436954498291, "best_so_far": 0.09763296693563461}
+{"call": 42840, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -1.0099952220916748, "best_so_far": 0.09763296693563461}
+{"call": 42841, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(O)cc3)s2)s1", "score": -0.8712679147720337, "best_so_far": 0.09763296693563461}
+{"call": 42842, "smiles": "CCCCOc1ccc(NC(=O)c2ccccc2)cc1", "score": -1.6593961715698242, "best_so_far": 0.09763296693563461}
+{"call": 42843, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1", "score": -1.241119146347046, "best_so_far": 0.09763296693563461}
+{"call": 42844, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.186824917793274, "best_so_far": 0.09763296693563461}
+{"call": 42845, "smiles": "O=C(c1ccc(Br)cn1)N1CCCC[C@@H]1CCc1ccccc1", "score": -1.1404515504837036, "best_so_far": 0.09763296693563461}
+{"call": 42846, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0867424011230469, "best_so_far": 0.09763296693563461}
+{"call": 42847, "smiles": "[NH3+][C@H](CCC1CCCCC1)C(=O)NCc1ccc(Br)cc1", "score": -1.3887921571731567, "best_so_far": 0.09763296693563461}
+{"call": 42848, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Br)cc1", "score": -1.1595457792282104, "best_so_far": 0.09763296693563461}
+{"call": 42849, "smiles": "[NH3+]CC1CCN(C(=O)c2ccc(-c3ccc(F)cc3)nc2)CC1", "score": -0.977664053440094, "best_so_far": 0.09763296693563461}
+{"call": 42850, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.2600469589233398, "best_so_far": 0.09763296693563461}
+{"call": 42851, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1337729692459106, "best_so_far": 0.09763296693563461}
+{"call": 42852, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.5300856828689575, "best_so_far": 0.09763296693563461}
+{"call": 42853, "smiles": "C[C@@H]1C[NH+](C[C@H]2C[NH+](Cc3ccccc3)CCO2)C[C@@H](C)O1", "score": -1.5420881509780884, "best_so_far": 0.09763296693563461}
+{"call": 42854, "smiles": "O=C(c1cccc(Cl)c1)N1CCNCC1", "score": -1.6301735639572144, "best_so_far": 0.09763296693563461}
+{"call": 42855, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0811222791671753, "best_so_far": 0.09763296693563461}
+{"call": 42856, "smiles": "Cc1nnc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)s1", "score": -0.7812283039093018, "best_so_far": 0.09763296693563461}
+{"call": 42857, "smiles": "O=C(N[C@H]1CCO[C@H](C2CCOCC2)C1)c1ccc(F)cc1Br", "score": -0.9762402772903442, "best_so_far": 0.09763296693563461}
+{"call": 42858, "smiles": "O=C(Nc1ccc(Cl)cc1O)c1ccc(N2CCCCC2)cc1", "score": -1.0804879665374756, "best_so_far": 0.09763296693563461}
+{"call": 42859, "smiles": "O=C(NCc1cccc(Br)c1)c1cc2ccc(F)cc2[nH]1", "score": -1.0431238412857056, "best_so_far": 0.09763296693563461}
+{"call": 42860, "smiles": "C[C@@H]1CCCCN1C(=O)Nc1cccc(N2CC[NH+](C)CC2)c1", "score": -1.2097158432006836, "best_so_far": 0.09763296693563461}
+{"call": 42861, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.848753035068512, "best_so_far": 0.09763296693563461}
+{"call": 42862, "smiles": "CC(C)C(=O)N1CCC[C@@H](COc2ccc(F)cc2F)C1", "score": -1.0259722471237183, "best_so_far": 0.09763296693563461}
+{"call": 42863, "smiles": "O=C(OCCN=C(O)Cc1ccccc1)c1ccc(Cl)cc1", "score": -1.498546838760376, "best_so_far": 0.09763296693563461}
+{"call": 42864, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.2686747312545776, "best_so_far": 0.09763296693563461}
+{"call": 42865, "smiles": "Cc1cccc(C(=O)N2CC[C@@H](C(=O)N3CCOCC3)C2)c1", "score": -1.4074270725250244, "best_so_far": 0.09763296693563461}
+{"call": 42866, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9837935566902161, "best_so_far": 0.09763296693563461}
+{"call": 42867, "smiles": "C[C@@H]1CN(C(=O)Nc2ccccc2Cl)CC[C@@H]1c1ccccc1", "score": -0.9417638778686523, "best_so_far": 0.09763296693563461}
+{"call": 42868, "smiles": "Cc1ccc(NCc2cc(-c3ccccc3)nc(O)n2)cc1", "score": -1.136404275894165, "best_so_far": 0.09763296693563461}
+{"call": 42869, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.039983868598938, "best_so_far": 0.09763296693563461}
+{"call": 42870, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.2035626322031021, "best_so_far": 0.09763296693563461}
+{"call": 42871, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.48876243829727173, "best_so_far": 0.09763296693563461}
+{"call": 42872, "smiles": "O=C(Cc1ccc(O)c(O)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9501019716262817, "best_so_far": 0.09763296693563461}
+{"call": 42873, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1O", "score": -0.4637264311313629, "best_so_far": 0.09763296693563461}
+{"call": 42874, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1O", "score": -0.9064303040504456, "best_so_far": 0.09763296693563461}
+{"call": 42875, "smiles": "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5918378233909607, "best_so_far": 0.09763296693563461}
+{"call": 42876, "smiles": "O=C(Cc1ccccc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -1.4078543186187744, "best_so_far": 0.09763296693563461}
+{"call": 42877, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.9012110829353333, "best_so_far": 0.09763296693563461}
+{"call": 42878, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1cc2ccccc2s1", "score": -1.061572790145874, "best_so_far": 0.09763296693563461}
+{"call": 42879, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1)c1cc(Br)no1", "score": -0.9731553196907043, "best_so_far": 0.09763296693563461}
+{"call": 42880, "smiles": "O=C(Nc1nc2ccccc2s1)N1CC[C@H](c2ccccc2)C1", "score": -0.9634819030761719, "best_so_far": 0.09763296693563461}
+{"call": 42881, "smiles": "O=C(Nc1ccc2cn[nH]c2c1)N1CC[C@@H](c2ccccc2)C1", "score": -1.0723495483398438, "best_so_far": 0.09763296693563461}
+{"call": 42882, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.9371408820152283, "best_so_far": 0.09763296693563461}
+{"call": 42883, "smiles": "CCN1CCN(C(=O)c2cnn(-c3ccc(C)cc3)c2Cl)CC1", "score": -0.6731962561607361, "best_so_far": 0.09763296693563461}
+{"call": 42884, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cn3)CC2)cc1", "score": -0.9955068826675415, "best_so_far": 0.09763296693563461}
+{"call": 42885, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1653921604156494, "best_so_far": 0.09763296693563461}
+{"call": 42886, "smiles": "CN1C(=O)c2ccc(C(=O)Nc3ccc(F)cc3)cc2C1=O", "score": -0.8144307136535645, "best_so_far": 0.09763296693563461}
+{"call": 42887, "smiles": "O=C(Cc1ccc(Br)cc1)NCCC(=O)N1CCCC1", "score": -1.4770585298538208, "best_so_far": 0.09763296693563461}
+{"call": 42888, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9976294040679932, "best_so_far": 0.09763296693563461}
+{"call": 42889, "smiles": "Cc1cc(F)ccc1OCc1noc(-c2ccc(F)cc2)n1", "score": -0.9405825734138489, "best_so_far": 0.09763296693563461}
+{"call": 42890, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.0618306398391724, "best_so_far": 0.09763296693563461}
+{"call": 42891, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.1757570505142212, "best_so_far": 0.09763296693563461}
+{"call": 42892, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nc1", "score": -0.9238137006759644, "best_so_far": 0.09763296693563461}
+{"call": 42893, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(CC(F)(F)F)cc1", "score": -1.1641055345535278, "best_so_far": 0.09763296693563461}
+{"call": 42894, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)oc3c2)cc1", "score": -1.1615959405899048, "best_so_far": 0.09763296693563461}
+{"call": 42895, "smiles": "CC[NH+]1CC[C@@H](NC(=O)N[C@@H]2CCC[C@H](C)C2)C1", "score": -1.5938632488250732, "best_so_far": 0.09763296693563461}
+{"call": 42896, "smiles": "Cc1cccc(C(=O)NCC[NH+]2CCC3(CCOCC3)CC2)c1", "score": -1.5056151151657104, "best_so_far": 0.09763296693563461}
+{"call": 42897, "smiles": "CC(C)CCNC(=O)c1csc(-c2ccc(F)c(Cl)c2)n1", "score": -0.5983551740646362, "best_so_far": 0.09763296693563461}
+{"call": 42898, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.372000813484192, "best_so_far": 0.09763296693563461}
+{"call": 42899, "smiles": "O=C(c1cccnc1-c1ccc(F)cc1)N1CCOC2(CC[NH2+]CC2)C1", "score": -0.9112378358840942, "best_so_far": 0.09763296693563461}
+{"call": 42900, "smiles": "O=C(c1ccc(O)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -1.0628939867019653, "best_so_far": 0.09763296693563461}
+{"call": 42901, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125000953674316, "best_so_far": 0.09763296693563461}
+{"call": 42902, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.6117159128189087, "best_so_far": 0.09763296693563461}
+{"call": 42903, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5371724367141724, "best_so_far": 0.09763296693563461}
+{"call": 42904, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.3709506094455719, "best_so_far": 0.09763296693563461}
+{"call": 42905, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.4774348735809326, "best_so_far": 0.09763296693563461}
+{"call": 42906, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.39763838052749634, "best_so_far": 0.09763296693563461}
+{"call": 42907, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4129211902618408, "best_so_far": 0.09763296693563461}
+{"call": 42908, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.419074684381485, "best_so_far": 0.09763296693563461}
+{"call": 42909, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4188302159309387, "best_so_far": 0.09763296693563461}
+{"call": 42910, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3950444459915161, "best_so_far": 0.09763296693563461}
+{"call": 42911, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41468939185142517, "best_so_far": 0.09763296693563461}
+{"call": 42912, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4131585955619812, "best_so_far": 0.09763296693563461}
+{"call": 42913, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.371003657579422, "best_so_far": 0.09763296693563461}
+{"call": 42914, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(Br)cc3)CC2)ccc1F", "score": -0.704723596572876, "best_so_far": 0.09763296693563461}
+{"call": 42915, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6646775603294373, "best_so_far": 0.09763296693563461}
+{"call": 42916, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7379574179649353, "best_so_far": 0.09763296693563461}
+{"call": 42917, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc12", "score": -0.7424966096878052, "best_so_far": 0.09763296693563461}
+{"call": 42918, "smiles": "CC(C)CCNC(=O)c1cn(C)nc1-c1ccc(Cl)cc1", "score": -0.9438900947570801, "best_so_far": 0.09763296693563461}
+{"call": 42919, "smiles": "CC(C)CCNC(=O)c1ccc(-c2nc3ccccc3[nH]2)cc1", "score": -0.9088107943534851, "best_so_far": 0.09763296693563461}
+{"call": 42920, "smiles": "CC(C)CCNC(=O)c1csc(-c2ccc(F)c(F)c2)n1", "score": -0.811424970626831, "best_so_far": 0.09763296693563461}
+{"call": 42921, "smiles": "Cc1nc(-c2ccc(C(=O)NCCC(C)C)cc2)oc1C", "score": -1.0509780645370483, "best_so_far": 0.09763296693563461}
+{"call": 42922, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.6856919527053833, "best_so_far": 0.09763296693563461}
+{"call": 42923, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.4416404068470001, "best_so_far": 0.09763296693563461}
+{"call": 42924, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5280569791793823, "best_so_far": 0.09763296693563461}
+{"call": 42925, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2n1", "score": -0.6383090019226074, "best_so_far": 0.09763296693563461}
+{"call": 42926, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9570572376251221, "best_so_far": 0.09763296693563461}
+{"call": 42927, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2o1", "score": -1.016206979751587, "best_so_far": 0.09763296693563461}
+{"call": 42928, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.971586287021637, "best_so_far": 0.09763296693563461}
+{"call": 42929, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccncc3Cl)CC2)cc1", "score": -1.03561270236969, "best_so_far": 0.09763296693563461}
+{"call": 42930, "smiles": "O=C(Cc1ccc(Br)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6379196643829346, "best_so_far": 0.09763296693563461}
+{"call": 42931, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2ccsc2)CC1", "score": -1.427019476890564, "best_so_far": 0.09763296693563461}
+{"call": 42932, "smiles": "O=C(COc1ccccc1F)N1CCN(c2ccccc2)CC1", "score": -1.3242741823196411, "best_so_far": 0.09763296693563461}
+{"call": 42933, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1", "score": -0.8676085472106934, "best_so_far": 0.09763296693563461}
+{"call": 42934, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.40657904744148254, "best_so_far": 0.09763296693563461}
+{"call": 42935, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1N", "score": -0.5926904678344727, "best_so_far": 0.09763296693563461}
+{"call": 42936, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.40292441844940186, "best_so_far": 0.09763296693563461}
+{"call": 42937, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34956538677215576, "best_so_far": 0.09763296693563461}
+{"call": 42938, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5473329424858093, "best_so_far": 0.09763296693563461}
+{"call": 42939, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)ccc1F", "score": -0.46525436639785767, "best_so_far": 0.09763296693563461}
+{"call": 42940, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.553657591342926, "best_so_far": 0.09763296693563461}
+{"call": 42941, "smiles": "O=C(c1ccc(O)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4608058035373688, "best_so_far": 0.09763296693563461}
+{"call": 42942, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.5118704438209534, "best_so_far": 0.09763296693563461}
+{"call": 42943, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.34736987948417664, "best_so_far": 0.09763296693563461}
+{"call": 42944, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5435676574707031, "best_so_far": 0.09763296693563461}
+{"call": 42945, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4147104322910309, "best_so_far": 0.09763296693563461}
+{"call": 42946, "smiles": "O=C(c1ccc(O)c(O)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6629197597503662, "best_so_far": 0.09763296693563461}
+{"call": 42947, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210454225540161, "best_so_far": 0.09763296693563461}
+{"call": 42948, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.3994436264038086, "best_so_far": 0.09763296693563461}
+{"call": 42949, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.4040738642215729, "best_so_far": 0.09763296693563461}
+{"call": 42950, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1Cl", "score": -0.5124787092208862, "best_so_far": 0.09763296693563461}
+{"call": 42951, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Br", "score": -0.3834134340286255, "best_so_far": 0.09763296693563461}
+{"call": 42952, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4732828438282013, "best_so_far": 0.09763296693563461}
+{"call": 42953, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1O", "score": -0.6887039542198181, "best_so_far": 0.09763296693563461}
+{"call": 42954, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5410645604133606, "best_so_far": 0.09763296693563461}
+{"call": 42955, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42104172706604004, "best_so_far": 0.09763296693563461}
+{"call": 42956, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)ccc1F", "score": -0.3676554560661316, "best_so_far": 0.09763296693563461}
+{"call": 42957, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1F", "score": -0.3323737680912018, "best_so_far": 0.09763296693563461}
+{"call": 42958, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1N", "score": -0.5023553967475891, "best_so_far": 0.09763296693563461}
+{"call": 42959, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41828957200050354, "best_so_far": 0.09763296693563461}
+{"call": 42960, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1Br", "score": -0.48589929938316345, "best_so_far": 0.09763296693563461}
+{"call": 42961, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.31256571412086487, "best_so_far": 0.09763296693563461}
+{"call": 42962, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4733484983444214, "best_so_far": 0.09763296693563461}
+{"call": 42963, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(C)c(F)c3)CC2)ccc1N", "score": -0.5651324391365051, "best_so_far": 0.09763296693563461}
+{"call": 42964, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3873484432697296, "best_so_far": 0.09763296693563461}
+{"call": 42965, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.48240557312965393, "best_so_far": 0.09763296693563461}
+{"call": 42966, "smiles": "O=C(c1cccc(F)c1O)N1CCN(Cc2ccccc2)CC1", "score": -1.0761948823928833, "best_so_far": 0.09763296693563461}
+{"call": 42967, "smiles": "Cc1nc2c(s1)CN(C(=O)NC[C@H]1CCCC[C@@H]1O)CC2", "score": -0.731094241142273, "best_so_far": 0.09763296693563461}
+{"call": 42968, "smiles": "Cn1cc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)cn1", "score": -1.1345205307006836, "best_so_far": 0.09763296693563461}
+{"call": 42969, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8272295594215393, "best_so_far": 0.09763296693563461}
+{"call": 42970, "smiles": "Clc1ccc(C[NH2+][C@@H]2CCO[C@H](c3ccc(Br)cc3)C2)cc1", "score": -1.2547813653945923, "best_so_far": 0.09763296693563461}
+{"call": 42971, "smiles": "Nc1ccc(CNC(=O)c2cc3cc(Br)ccc3[nH]2)cc1", "score": -1.0687516927719116, "best_so_far": 0.09763296693563461}
+{"call": 42972, "smiles": "Cc1ccc([C@@H]2CN(C(=O)N[C@@H]3CCCC[C@@H]3O)CCO2)cc1", "score": -1.2479918003082275, "best_so_far": 0.09763296693563461}
+{"call": 42973, "smiles": "Cc1ccc(C[NH+]2CCC(NC(=O)C(N)=O)CC2)cc1", "score": -1.4852615594863892, "best_so_far": 0.09763296693563461}
+{"call": 42974, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(O)cc1", "score": -1.2474161386489868, "best_so_far": 0.09763296693563461}
+{"call": 42975, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nn1", "score": -0.7286337614059448, "best_so_far": 0.09763296693563461}
+{"call": 42976, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCCCC1", "score": -0.9691702127456665, "best_so_far": 0.09763296693563461}
+{"call": 42977, "smiles": "CSc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -0.9489288926124573, "best_so_far": 0.09763296693563461}
+{"call": 42978, "smiles": "C[C@@H]1CN(C(=O)N[C@@H]2C[C@@H]2c2ccc(F)cc2F)CCO1", "score": -0.924117922782898, "best_so_far": 0.09763296693563461}
+{"call": 42979, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9721109867095947, "best_so_far": 0.09763296693563461}
+{"call": 42980, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(O)cc2Cl)CC1", "score": -1.0656116008758545, "best_so_far": 0.09763296693563461}
+{"call": 42981, "smiles": "Fc1cccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1", "score": -1.2149704694747925, "best_so_far": 0.09763296693563461}
+{"call": 42982, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.9224029183387756, "best_so_far": 0.09763296693563461}
+{"call": 42983, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Br)cc3)C2)c(F)c1", "score": -0.7442245483398438, "best_so_far": 0.09763296693563461}
+{"call": 42984, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)nc2)c(Br)c1", "score": -0.8384000658988953, "best_so_far": 0.09763296693563461}
+{"call": 42985, "smiles": "Cc1cc(CNc2ccc(C3CCOCC3)cc2)ccc1Cl", "score": -1.182881474494934, "best_so_far": 0.09763296693563461}
+{"call": 42986, "smiles": "CC[C@@H](O)CNC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.2973612546920776, "best_so_far": 0.09763296693563461}
+{"call": 42987, "smiles": "C[C@@H](NC(=O)Cc1ccc(Cl)cc1F)c1ccc(Br)cc1", "score": -0.755745530128479, "best_so_far": 0.09763296693563461}
+{"call": 42988, "smiles": "Cc1ccc(Cl)cc1NC(=O)c1cccc(-c2ccccc2)c1", "score": -1.0248150825500488, "best_so_far": 0.09763296693563461}
+{"call": 42989, "smiles": "Cn1ccc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "score": -1.0085582733154297, "best_so_far": 0.09763296693563461}
+{"call": 42990, "smiles": "C[C@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3604011535644531, "best_so_far": 0.09763296693563461}
+{"call": 42991, "smiles": "Cc1ccc(C2CC(NC(=O)c3ccc(F)cc3)C2)cc1", "score": -1.182240605354309, "best_so_far": 0.09763296693563461}
+{"call": 42992, "smiles": "Cc1cnc(NC(=O)C(=O)N(C)[C@@H]2CCC[NH+](C)C2)s1", "score": -0.9950184226036072, "best_so_far": 0.09763296693563461}
+{"call": 42993, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7412956953048706, "best_so_far": 0.09763296693563461}
+{"call": 42994, "smiles": "Cc1cccc(N2CCCN(C(=O)NC3CCCCC3)CC2)c1", "score": -1.2600085735321045, "best_so_far": 0.09763296693563461}
+{"call": 42995, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Br)cc1Cl", "score": -0.7278935313224792, "best_so_far": 0.09763296693563461}
+{"call": 42996, "smiles": "CN1CC(Nc2ccccc2Cc2ccccc2)CC1=O", "score": -1.4512735605239868, "best_so_far": 0.09763296693563461}
+{"call": 42997, "smiles": "O=C(c1cccc(F)c1)N1CCC(CCc2ccccc2)CC1", "score": -1.452237844467163, "best_so_far": 0.09763296693563461}
+{"call": 42998, "smiles": "COc1ccccc1C(=O)N1CCC(c2ccc(C)cc2)CC1", "score": -1.0894196033477783, "best_so_far": 0.09763296693563461}
+{"call": 42999, "smiles": "O=C(O)C1CCCN1C(=O)N1CCC(c2ccccc2)CC1", "score": -1.2106447219848633, "best_so_far": 0.09763296693563461}
+{"call": 43000, "smiles": "CS(=O)(=O)[C@H]1CCCN(C(=O)c2ccccc2N2CCOCC2)C1", "score": -1.2782511711120605, "best_so_far": 0.09763296693563461}
+{"call": 43001, "smiles": "COc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9962717890739441, "best_so_far": 0.09763296693563461}
+{"call": 43002, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)on1", "score": -1.2163580656051636, "best_so_far": 0.09763296693563461}
+{"call": 43003, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)nc1", "score": -1.0760631561279297, "best_so_far": 0.09763296693563461}
+{"call": 43004, "smiles": "O=C(Nc1ccc(F)cc1Cl)C1CCN(c2ccccc2)CC1", "score": -0.8738797903060913, "best_so_far": 0.09763296693563461}
+{"call": 43005, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0093510150909424, "best_so_far": 0.09763296693563461}
+{"call": 43006, "smiles": "O=C(NC[C@@H](O)c1ccccc1)N1CCCC2(CCCCC2)C1", "score": -1.5569440126419067, "best_so_far": 0.09763296693563461}
+{"call": 43007, "smiles": "O=C(NCC[NH+]1CCC2(CCCC2)C1)c1ccc(F)cc1", "score": -1.5045963525772095, "best_so_far": 0.09763296693563461}
+{"call": 43008, "smiles": "[NH3+][C@H]1CC[C@@H](CNC(=O)c2ccc3c(c2)CCCC3)CC1", "score": -1.1514577865600586, "best_so_far": 0.09763296693563461}
+{"call": 43009, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1", "score": -1.1778537034988403, "best_so_far": 0.09763296693563461}
+{"call": 43010, "smiles": "C[C@H]1CN(C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)CC[NH+]1C", "score": -0.8460633158683777, "best_so_far": 0.09763296693563461}
+{"call": 43011, "smiles": "O=C(Cc1nc2ccccc2o1)NCc1ccc(Br)cc1", "score": -1.2302815914154053, "best_so_far": 0.09763296693563461}
+{"call": 43012, "smiles": "[NH3+]C1(c2ccc(F)cc2)CCN(C(=O)Cc2ccc(Br)cc2)CC1", "score": -0.8774620294570923, "best_so_far": 0.09763296693563461}
+{"call": 43013, "smiles": "C[C@](O)(CNC(=O)Cc1ccccc1)c1ccc(Br)cc1", "score": -1.4837099313735962, "best_so_far": 0.09763296693563461}
+{"call": 43014, "smiles": "Cc1cccc(NC2CCN(Cc3ccc(F)cc3)CC2)c1", "score": -1.317387342453003, "best_so_far": 0.09763296693563461}
+{"call": 43015, "smiles": "Cc1cccc(N2CCCC(NCc3ccc(Cl)cc3)C2)c1", "score": -1.1362882852554321, "best_so_far": 0.09763296693563461}
+{"call": 43016, "smiles": "Cc1ccc(CN2CCC(Nc3cccc(N)c3)CC2)cc1", "score": -1.3473385572433472, "best_so_far": 0.09763296693563461}
+{"call": 43017, "smiles": "Clc1ccc(CN2CCC(Nc3cccc(Br)c3)CC2)cc1", "score": -1.0603033304214478, "best_so_far": 0.09763296693563461}
+{"call": 43018, "smiles": "O=C(COc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.2952381372451782, "best_so_far": 0.09763296693563461}
+{"call": 43019, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.4213039875030518, "best_so_far": 0.09763296693563461}
+{"call": 43020, "smiles": "C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)n1cnc2ccccc21", "score": -0.5738422870635986, "best_so_far": 0.09763296693563461}
+{"call": 43021, "smiles": "Cc1nc2cc(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2[nH]1", "score": -0.4779181182384491, "best_so_far": 0.09763296693563461}
+{"call": 43022, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9233062267303467, "best_so_far": 0.09763296693563461}
+{"call": 43023, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.0029288530349731, "best_so_far": 0.09763296693563461}
+{"call": 43024, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)on1", "score": -1.1454159021377563, "best_so_far": 0.09763296693563461}
+{"call": 43025, "smiles": "Cc1ccccc1C(=O)N[C@H]1C[NH2+]CC[C@@H]1c1ccc(F)cc1", "score": -1.0617098808288574, "best_so_far": 0.09763296693563461}
+{"call": 43026, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8876708149909973, "best_so_far": 0.09763296693563461}
+{"call": 43027, "smiles": "Cc1ccc(NC(=O)C2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9396710991859436, "best_so_far": 0.09763296693563461}
+{"call": 43028, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9641966819763184, "best_so_far": 0.09763296693563461}
+{"call": 43029, "smiles": "Cc1ccc(NC(=O)c2cccnc2C2CCCCC2)c(N)c1", "score": -0.8802700638771057, "best_so_far": 0.09763296693563461}
+{"call": 43030, "smiles": "Cc1ccc2nc(CC(=O)N3CCC(c4ccc(F)cc4)CC3)[nH]c2c1", "score": -0.5410032272338867, "best_so_far": 0.09763296693563461}
+{"call": 43031, "smiles": "Cc1nc2ccc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.6908187866210938, "best_so_far": 0.09763296693563461}
+{"call": 43032, "smiles": "O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8835689425468445, "best_so_far": 0.09763296693563461}
+{"call": 43033, "smiles": "O=C(C[NH+]1CCN(Cc2ccc(F)cc2)CC1)N1CCCCC1", "score": -1.4804338216781616, "best_so_far": 0.09763296693563461}
+{"call": 43034, "smiles": "C[C@@H](C(=O)N1CCN(c2nc3ccccc3s2)CC1)c1ccc(F)cc1", "score": -0.4759151339530945, "best_so_far": 0.09763296693563461}
+{"call": 43035, "smiles": "C[C@@H](C(=O)N1CCN(c2ccc(Br)cc2)CC1)c1c[nH]c2ccccc12", "score": -0.5341245532035828, "best_so_far": 0.09763296693563461}
+{"call": 43036, "smiles": "C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)n1cnc2ccccc21", "score": -0.5738218426704407, "best_so_far": 0.09763296693563461}
+{"call": 43037, "smiles": "C[C@@H](C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1)c1ccc(O)cc1", "score": -0.6406468152999878, "best_so_far": 0.09763296693563461}
+{"call": 43038, "smiles": "CC(C)C(C)C(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -0.901348352432251, "best_so_far": 0.09763296693563461}
+{"call": 43039, "smiles": "Cc1ccc(N2CC[NH+](CC(=O)N3CC[C@H](C)[C@@H](C)C3)CC2)cc1", "score": -0.8999344706535339, "best_so_far": 0.09763296693563461}
+{"call": 43040, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.7994450330734253, "best_so_far": 0.09763296693563461}
+{"call": 43041, "smiles": "CC1CC(C)C[NH+](CC(=O)N2CCN(c3ccc(O)cc3)CC2)C1", "score": -1.0912243127822876, "best_so_far": 0.09763296693563461}
+{"call": 43042, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.1447874307632446, "best_so_far": 0.09763296693563461}
+{"call": 43043, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.1492688655853271, "best_so_far": 0.09763296693563461}
+{"call": 43044, "smiles": "O=C(Nc1ccc(F)cc1I)c1ccc(-c2ccccc2)nc1", "score": -0.9035704135894775, "best_so_far": 0.09763296693563461}
+{"call": 43045, "smiles": "CN1CC[C@@H](NC(=O)c2ccccc2-c2ccccc2)C1=O", "score": -1.1520566940307617, "best_so_far": 0.09763296693563461}
+{"call": 43046, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.75693279504776, "best_so_far": 0.09763296693563461}
+{"call": 43047, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.7236429452896118, "best_so_far": 0.09763296693563461}
+{"call": 43048, "smiles": "CC1(C)Cc2cc(NC(=O)Cc3ccc(N)cc3)ccc2O1", "score": -1.2746235132217407, "best_so_far": 0.09763296693563461}
+{"call": 43049, "smiles": "O=C(Cc1ccccc1)NC[C@@H](O)Cc1ccc(Cl)cc1", "score": -1.5296971797943115, "best_so_far": 0.09763296693563461}
+{"call": 43050, "smiles": "O=C(N[C@@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(F)cc1F", "score": -0.8132690787315369, "best_so_far": 0.09763296693563461}
+{"call": 43051, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1F", "score": -0.7506101131439209, "best_so_far": 0.09763296693563461}
+{"call": 43052, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(O)c1", "score": -1.0944496393203735, "best_so_far": 0.09763296693563461}
+{"call": 43053, "smiles": "N#Cc1ccc(NC(=O)c2cn[nH]c2C2CCCCC2)cc1", "score": -1.136649250984192, "best_so_far": 0.09763296693563461}
+{"call": 43054, "smiles": "Cc1cc(Cl)ccc1N1CCN(C(=O)NC2CCCCC2)CC1", "score": -0.9412460327148438, "best_so_far": 0.09763296693563461}
+{"call": 43055, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.935472309589386, "best_so_far": 0.09763296693563461}
+{"call": 43056, "smiles": "Cc1ccc(Cl)c(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "score": -0.8926543593406677, "best_so_far": 0.09763296693563461}
+{"call": 43057, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.0529112815856934, "best_so_far": 0.09763296693563461}
+{"call": 43058, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.277947187423706, "best_so_far": 0.09763296693563461}
+{"call": 43059, "smiles": "Nc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3004075288772583, "best_so_far": 0.09763296693563461}
+{"call": 43060, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.1337956190109253, "best_so_far": 0.09763296693563461}
+{"call": 43061, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.9025743007659912, "best_so_far": 0.09763296693563461}
+{"call": 43062, "smiles": "CC(C(=O)N1CCN(c2nc3ccccc3s2)CC1)c1ccc(Cl)cc1", "score": -0.4049396812915802, "best_so_far": 0.09763296693563461}
+{"call": 43063, "smiles": "CC(C(=O)N1CCN(c2nc3ccccc3s2)CC1)c1ccc(F)cc1", "score": -0.4638213515281677, "best_so_far": 0.09763296693563461}
+{"call": 43064, "smiles": "C[C@@H](C(=O)N1CCN(c2nc3ccccc3s2)CC1)c1ccc(F)cc1", "score": -0.4491436779499054, "best_so_far": 0.09763296693563461}
+{"call": 43065, "smiles": "CC(C(=O)N1CCN(c2nc3ccccc3s2)CC1)c1ccc(F)cc1", "score": -0.4515801966190338, "best_so_far": 0.09763296693563461}
+{"call": 43066, "smiles": "C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)n1ccc2ccccc21", "score": -0.6814848184585571, "best_so_far": 0.09763296693563461}
+{"call": 43067, "smiles": "Cc1ccc(N2CCN(C(=O)[C@H](C)n3cnc4ccccc43)CC2)cc1", "score": -0.7484662532806396, "best_so_far": 0.09763296693563461}
+{"call": 43068, "smiles": "C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)n1cnc2ccccc21", "score": -0.578676700592041, "best_so_far": 0.09763296693563461}
+{"call": 43069, "smiles": "Cc1noc(C)c1[C@@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6015540957450867, "best_so_far": 0.09763296693563461}
+{"call": 43070, "smiles": "Cc1nc2ccccc2n1CC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5133010745048523, "best_so_far": 0.09763296693563461}
+{"call": 43071, "smiles": "Cc1nc2ccccc2n1CC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5134467482566833, "best_so_far": 0.09763296693563461}
+{"call": 43072, "smiles": "O=C(Cc1cc2cc(O)ccc2o1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7827727198600769, "best_so_far": 0.09763296693563461}
+{"call": 43073, "smiles": "Cc1nc2ccc(CC(=O)N3CCC(c4ccc(F)cc4)CC3)cc2[nH]1", "score": -0.5421200394630432, "best_so_far": 0.09763296693563461}
+{"call": 43074, "smiles": "C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)[NH+]1Cc2ccccc2C1", "score": -0.7509997487068176, "best_so_far": 0.09763296693563461}
+{"call": 43075, "smiles": "CC(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(C#N)cc1", "score": -0.7802973389625549, "best_so_far": 0.09763296693563461}
+{"call": 43076, "smiles": "C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)n1cnc2ccccc21", "score": -0.5512043237686157, "best_so_far": 0.09763296693563461}
+{"call": 43077, "smiles": "C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(C#N)cc1", "score": -0.7803093791007996, "best_so_far": 0.09763296693563461}
+{"call": 43078, "smiles": "C[C@@H](C(=O)N1CCN(c2nc3ccccc3s2)CC1)c1ccc(F)cc1", "score": -0.573463499546051, "best_so_far": 0.09763296693563461}
+{"call": 43079, "smiles": "CC(C(=O)N1CCN(c2nc3ccccc3s2)CC1)c1ccc(F)cc1", "score": -0.474743515253067, "best_so_far": 0.09763296693563461}
+{"call": 43080, "smiles": "C[C@H](C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1)c1ccc(F)cc1", "score": -0.5273727774620056, "best_so_far": 0.09763296693563461}
+{"call": 43081, "smiles": "C[C@H](C(=O)N1CCN(c2nc3ccccc3s2)CC1)c1ccc(F)cc1", "score": -0.4590519070625305, "best_so_far": 0.09763296693563461}
+{"call": 43082, "smiles": "Cc1nc2ccc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2[nH]1", "score": -0.5467302203178406, "best_so_far": 0.09763296693563461}
+{"call": 43083, "smiles": "Cc1ccc2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)[nH]c2c1", "score": -0.6464212536811829, "best_so_far": 0.09763296693563461}
+{"call": 43084, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3nc4cc(C)ccc4o3)CC2)cc1", "score": -0.7503576874732971, "best_so_far": 0.09763296693563461}
+{"call": 43085, "smiles": "O=C(Cc1nc2ccc(Cl)cc2s1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3177866041660309, "best_so_far": 0.09763296693563461}
+{"call": 43086, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.8090065717697144, "best_so_far": 0.09763296693563461}
+{"call": 43087, "smiles": "C[NH+]1CCN(C(=O)Cc2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)C1", "score": -0.7808695435523987, "best_so_far": 0.09763296693563461}
+{"call": 43088, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6642710566520691, "best_so_far": 0.09763296693563461}
+{"call": 43089, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1C", "score": -0.7866235971450806, "best_so_far": 0.09763296693563461}
+{"call": 43090, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9559536576271057, "best_so_far": 0.09763296693563461}
+{"call": 43091, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.732868492603302, "best_so_far": 0.09763296693563461}
+{"call": 43092, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(O)n1", "score": -0.9596248269081116, "best_so_far": 0.09763296693563461}
+{"call": 43093, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(O)cc1O", "score": -1.1251559257507324, "best_so_far": 0.09763296693563461}
+{"call": 43094, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1547794342041016, "best_so_far": 0.09763296693563461}
+{"call": 43095, "smiles": "O=C(NCc1ccc2nc[nH]c2c1)N1CC[NH+]2CCCC[C@H]2C1", "score": -1.00171959400177, "best_so_far": 0.09763296693563461}
+{"call": 43096, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -0.872058629989624, "best_so_far": 0.09763296693563461}
+{"call": 43097, "smiles": "Cc1cccc(NC(=O)N2CCN(c3ccccc3C)CC2)c1", "score": -1.1394355297088623, "best_so_far": 0.09763296693563461}
+{"call": 43098, "smiles": "Fc1ccc(NCC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0826001167297363, "best_so_far": 0.09763296693563461}
+{"call": 43099, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9038876891136169, "best_so_far": 0.09763296693563461}
+{"call": 43100, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.1355714797973633, "best_so_far": 0.09763296693563461}
+{"call": 43101, "smiles": "O=C(c1ccc2cc([O-])ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5373964309692383, "best_so_far": 0.09763296693563461}
+{"call": 43102, "smiles": "O=C([O-])C[C@@H]1CCCN(C(=O)N[C@@H]2C[C@H]3CCCC[NH+]3C2)C1", "score": -1.1603504419326782, "best_so_far": 0.09763296693563461}
+{"call": 43103, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1", "score": -1.2395973205566406, "best_so_far": 0.09763296693563461}
+{"call": 43104, "smiles": "C[C@@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0373578071594238, "best_so_far": 0.09763296693563461}
+{"call": 43105, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "score": -0.978123128414154, "best_so_far": 0.09763296693563461}
+{"call": 43106, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0396243333816528, "best_so_far": 0.09763296693563461}
+{"call": 43107, "smiles": "c1ccc(CNCC2CC(c3ccccc3)C2)cc1", "score": -1.6486752033233643, "best_so_far": 0.09763296693563461}
+{"call": 43108, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NC3CC=CCC3)cc2)CC1", "score": -1.372551679611206, "best_so_far": 0.09763296693563461}
+{"call": 43109, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0414683818817139, "best_so_far": 0.09763296693563461}
+{"call": 43110, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2696011066436768, "best_so_far": 0.09763296693563461}
+{"call": 43111, "smiles": "CCCCN=C(O)CN(C(=O)c1ccccc1C)c1ccccc1", "score": -1.4736645221710205, "best_so_far": 0.09763296693563461}
+{"call": 43112, "smiles": "CC[NH+]1CCC[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -0.9093425273895264, "best_so_far": 0.09763296693563461}
+{"call": 43113, "smiles": "Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(F)cc2)cc1", "score": -1.53620183467865, "best_so_far": 0.09763296693563461}
+{"call": 43114, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@H]1C1CCOCC1", "score": -0.9312881231307983, "best_so_far": 0.09763296693563461}
+{"call": 43115, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n[nH]1", "score": -0.8411572575569153, "best_so_far": 0.09763296693563461}
+{"call": 43116, "smiles": "N=C(O)CN1CCC(C(=O)Nc2ccc(Br)cc2)CC1", "score": -1.2645208835601807, "best_so_far": 0.09763296693563461}
+{"call": 43117, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1cccc2occc12", "score": -1.2126500606536865, "best_so_far": 0.09763296693563461}
+{"call": 43118, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(O)cc1", "score": -1.5313429832458496, "best_so_far": 0.09763296693563461}
+{"call": 43119, "smiles": "C[C@@H]1CN(C(=O)Nc2ccccc2F)CC[C@H]1c1ccccc1", "score": -1.1276684999465942, "best_so_far": 0.09763296693563461}
+{"call": 43120, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2885311841964722, "best_so_far": 0.09763296693563461}
+{"call": 43121, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1258056163787842, "best_so_far": 0.09763296693563461}
+{"call": 43122, "smiles": "O=C(CN1CCCC1=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.5026370286941528, "best_so_far": 0.09763296693563461}
+{"call": 43123, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCOCC2)CC1", "score": -1.1741446256637573, "best_so_far": 0.09763296693563461}
+{"call": 43124, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCO[C@@H]2c2ccccc2)c(F)c1", "score": -1.109878420829773, "best_so_far": 0.09763296693563461}
+{"call": 43125, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1761342287063599, "best_so_far": 0.09763296693563461}
+{"call": 43126, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5899198055267334, "best_so_far": 0.09763296693563461}
+{"call": 43127, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1", "score": -1.126676321029663, "best_so_far": 0.09763296693563461}
+{"call": 43128, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CC(=O)N(c2ccccc2)C1", "score": -1.190390944480896, "best_so_far": 0.09763296693563461}
+{"call": 43129, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2cccc(O)c2)CC1", "score": -1.1500548124313354, "best_so_far": 0.09763296693563461}
+{"call": 43130, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3C)cc2)cc1", "score": -1.1581807136535645, "best_so_far": 0.09763296693563461}
+{"call": 43131, "smiles": "C[C@H]1CCC[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1429688930511475, "best_so_far": 0.09763296693563461}
+{"call": 43132, "smiles": "C[C@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(Br)nc1", "score": -0.7421212792396545, "best_so_far": 0.09763296693563461}
+{"call": 43133, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.0600789785385132, "best_so_far": 0.09763296693563461}
+{"call": 43134, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)[C@H]1CC12CC[NH2+]CC2", "score": -1.2705578804016113, "best_so_far": 0.09763296693563461}
+{"call": 43135, "smiles": "O=S(=O)(Nc1ccc(F)cc1)c1ccnn1-c1ccc(Cl)cc1", "score": -0.9689174294471741, "best_so_far": 0.09763296693563461}
+{"call": 43136, "smiles": "Cc1ccc(CNC(=O)Cc2nc3ccccc3s2)cc1", "score": -1.1549805402755737, "best_so_far": 0.09763296693563461}
+{"call": 43137, "smiles": "C[C@@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9633643627166748, "best_so_far": 0.09763296693563461}
+{"call": 43138, "smiles": "CC[NH+]1CCN(c2ccc(NC(=O)C(C)(C)C)cc2)CC1", "score": -1.3121833801269531, "best_so_far": 0.09763296693563461}
+{"call": 43139, "smiles": "O=C(Nc1c[nH]c2ccccc12)c1ccc(-n2cncn2)cc1", "score": -1.0401886701583862, "best_so_far": 0.09763296693563461}
+{"call": 43140, "smiles": "O=C(CS(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(Cl)cc1", "score": -1.388838529586792, "best_so_far": 0.09763296693563461}
+{"call": 43141, "smiles": "Cc1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)s1", "score": -1.1139024496078491, "best_so_far": 0.09763296693563461}
+{"call": 43142, "smiles": "CN(C)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.2482513189315796, "best_so_far": 0.09763296693563461}
+{"call": 43143, "smiles": "CCN1CCC(N2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1", "score": -0.8801112174987793, "best_so_far": 0.09763296693563461}
+{"call": 43144, "smiles": "NCC1CCN(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1", "score": -0.8386417627334595, "best_so_far": 0.09763296693563461}
+{"call": 43145, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(F)c1", "score": -1.1070433855056763, "best_so_far": 0.09763296693563461}
+{"call": 43146, "smiles": "O=C(Nc1ccccc1Br)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8070523142814636, "best_so_far": 0.09763296693563461}
+{"call": 43147, "smiles": "C[C@H](C[NH+]1CC(NC(=O)[C@H]2CCCCO2)C1)C1=CCCCC1", "score": -1.5508514642715454, "best_so_far": 0.09763296693563461}
+{"call": 43148, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9934723377227783, "best_so_far": 0.09763296693563461}
+{"call": 43149, "smiles": "O=C(Nc1ccccc1N1CCCC1=O)c1ccc(F)cn1", "score": -1.005722999572754, "best_so_far": 0.09763296693563461}
+{"call": 43150, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0783820152282715, "best_so_far": 0.09763296693563461}
+{"call": 43151, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9755806922912598, "best_so_far": 0.09763296693563461}
+{"call": 43152, "smiles": "Cc1cc(N)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.059640645980835, "best_so_far": 0.09763296693563461}
+{"call": 43153, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -0.9279541969299316, "best_so_far": 0.09763296693563461}
+{"call": 43154, "smiles": "O=C(NCc1cc2ccccc2o1)N1CC[NH+]2CCCC[C@H]2C1", "score": -1.106618881225586, "best_so_far": 0.09763296693563461}
+{"call": 43155, "smiles": "CC(C)(C)c1nnc(NC(=O)N2CC[NH+]3CCCC3C2)s1", "score": -0.680717408657074, "best_so_far": 0.09763296693563461}
+{"call": 43156, "smiles": "O=C(NC[C@H]1CC12CCCC2)c1ccc2c(c1)CCCC2", "score": -1.3276119232177734, "best_so_far": 0.09763296693563461}
+{"call": 43157, "smiles": "CC(=O)Nc1ccc(C(=O)N2CC[NH+]3CCCC[C@@H]3C2)cc1", "score": -1.119720458984375, "best_so_far": 0.09763296693563461}
+{"call": 43158, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.461415559053421, "best_so_far": 0.09763296693563461}
+{"call": 43159, "smiles": "C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -0.9742595553398132, "best_so_far": 0.09763296693563461}
+{"call": 43160, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6525385975837708, "best_so_far": 0.09763296693563461}
+{"call": 43161, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5307807326316833, "best_so_far": 0.09763296693563461}
+{"call": 43162, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCCC2C1", "score": -0.9020458459854126, "best_so_far": 0.09763296693563461}
+{"call": 43163, "smiles": "O=C(NCC(=O)N1CC[NH+]2CCCC2C1)c1ccc(F)cc1", "score": -1.0585514307022095, "best_so_far": 0.09763296693563461}
+{"call": 43164, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CC[NH+]2CCCC2C1", "score": -0.8348044753074646, "best_so_far": 0.09763296693563461}
+{"call": 43165, "smiles": "O=C(NCC(=O)N1CC[NH+]2CCCC2C1)c1ccc(F)cc1", "score": -1.0413354635238647, "best_so_far": 0.09763296693563461}
+{"call": 43166, "smiles": "O=C(NC1(c2ccc(F)cc2F)CC1)c1ccc(F)nc1", "score": -0.8052364587783813, "best_so_far": 0.09763296693563461}
+{"call": 43167, "smiles": "O=C(Nc1ccccn1)C1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.7369608879089355, "best_so_far": 0.09763296693563461}
+{"call": 43168, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@H]2c2ccc(F)cc2F)cn1", "score": -0.8625093698501587, "best_so_far": 0.09763296693563461}
+{"call": 43169, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Br", "score": -0.9662600755691528, "best_so_far": 0.09763296693563461}
+{"call": 43170, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9272934198379517, "best_so_far": 0.09763296693563461}
+{"call": 43171, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.966984748840332, "best_so_far": 0.09763296693563461}
+{"call": 43172, "smiles": "O=C(Nc1ccccc1I)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8352360129356384, "best_so_far": 0.09763296693563461}
+{"call": 43173, "smiles": "O=C(Nc1ncccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9792855978012085, "best_so_far": 0.09763296693563461}
+{"call": 43174, "smiles": "[NH3+]CC1CCN(C(=O)C2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9430408477783203, "best_so_far": 0.09763296693563461}
+{"call": 43175, "smiles": "CC1CCCN(C(=O)C2CCNCC2)C1", "score": -1.668129324913025, "best_so_far": 0.09763296693563461}
+{"call": 43176, "smiles": "Cc1cc(C(=O)N2CCCCC2)no1", "score": -1.7382495403289795, "best_so_far": 0.09763296693563461}
+{"call": 43177, "smiles": "Cc1ccc(N2CCC(C(=O)N3CCC(C[NH3+])CC3)CC2)cc1", "score": -0.9805671572685242, "best_so_far": 0.09763296693563461}
+{"call": 43178, "smiles": "CC(C)[NH+]1CCN(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.2001124620437622, "best_so_far": 0.09763296693563461}
+{"call": 43179, "smiles": "CS(=O)(=O)C1=CC=C(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.199729323387146, "best_so_far": 0.09763296693563461}
+{"call": 43180, "smiles": "CC(C)C1CCN(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.041163682937622, "best_so_far": 0.09763296693563461}
+{"call": 43181, "smiles": "O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C2CC2)CC1", "score": -1.1353650093078613, "best_so_far": 0.09763296693563461}
+{"call": 43182, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.3590160608291626, "best_so_far": 0.09763296693563461}
+{"call": 43183, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2323132753372192, "best_so_far": 0.09763296693563461}
+{"call": 43184, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)nn1", "score": -0.8463035821914673, "best_so_far": 0.09763296693563461}
+{"call": 43185, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1492729187011719, "best_so_far": 0.09763296693563461}
+{"call": 43186, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1C(=O)Nc1ccccc1-c1ccc(F)cc1", "score": -0.9727710485458374, "best_so_far": 0.09763296693563461}
+{"call": 43187, "smiles": "Cc1ccc(NC(=O)CCCOc2ccc(Br)cc2)cn1", "score": -1.4515776634216309, "best_so_far": 0.09763296693563461}
+{"call": 43188, "smiles": "Cc1ccc(NC(=O)C2(c3ccc(F)cc3)CCC2)cc1", "score": -1.3213824033737183, "best_so_far": 0.09763296693563461}
+{"call": 43189, "smiles": "O=C(Nc1ccccc1N1CCNC1=O)c1ccc(F)cc1", "score": -1.0821884870529175, "best_so_far": 0.09763296693563461}
+{"call": 43190, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8255388140678406, "best_so_far": 0.09763296693563461}
+{"call": 43191, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.6159880757331848, "best_so_far": 0.09763296693563461}
+{"call": 43192, "smiles": "O=C(c1ccc(O)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5179625749588013, "best_so_far": 0.09763296693563461}
+{"call": 43193, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.34215667843818665, "best_so_far": 0.09763296693563461}
+{"call": 43194, "smiles": "Cc1cnc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cccc2n1", "score": -0.3814089000225067, "best_so_far": 0.09763296693563461}
+{"call": 43195, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.5895557403564453, "best_so_far": 0.09763296693563461}
+{"call": 43196, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.486846923828125, "best_so_far": 0.09763296693563461}
+{"call": 43197, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5143231749534607, "best_so_far": 0.09763296693563461}
+{"call": 43198, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8900561928749084, "best_so_far": 0.09763296693563461}
+{"call": 43199, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7728281021118164, "best_so_far": 0.09763296693563461}
+{"call": 43200, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5115903615951538, "best_so_far": 0.09763296693563461}
+{"call": 43201, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(Cl)c(C)c3)CC2)cc1", "score": -0.5187993049621582, "best_so_far": 0.09763296693563461}
+{"call": 43202, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.926581621170044, "best_so_far": 0.09763296693563461}
+{"call": 43203, "smiles": "O=C(Nc1ccccc1)C1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.9134021401405334, "best_so_far": 0.09763296693563461}
+{"call": 43204, "smiles": "O=C(Nc1ccccn1)C1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.8008188605308533, "best_so_far": 0.09763296693563461}
+{"call": 43205, "smiles": "O=C(Nc1ccccc1)C1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.9194482564926147, "best_so_far": 0.09763296693563461}
+{"call": 43206, "smiles": "O=C(NC1(c2ccc(F)cc2F)CC1)c1cccc(Br)c1", "score": -0.8105900883674622, "best_so_far": 0.09763296693563461}
+{"call": 43207, "smiles": "O=C(N[C@@H]1C[C@H]1c1ccc(F)cc1F)c1ccc(Br)cn1", "score": -0.7073323130607605, "best_so_far": 0.09763296693563461}
+{"call": 43208, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@H]2c2ccc(F)cc2F)cn1", "score": -0.8623430132865906, "best_so_far": 0.09763296693563461}
+{"call": 43209, "smiles": "O=C(NC1CCOCC1)c1ccc(-c2ccc(F)cc2F)nc1", "score": -0.9103750586509705, "best_so_far": 0.09763296693563461}
+{"call": 43210, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)N1CC[NH+]2CCCC2C1", "score": -0.8345028162002563, "best_so_far": 0.09763296693563461}
+{"call": 43211, "smiles": "Cc1ccc(CNC(=O)N2CC[NH+]3CCCC3C2)cc1F", "score": -0.9697343707084656, "best_so_far": 0.09763296693563461}
+{"call": 43212, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCCC2C1", "score": -0.8120606541633606, "best_so_far": 0.09763296693563461}
+{"call": 43213, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCCC2C1", "score": -0.9065847396850586, "best_so_far": 0.09763296693563461}
+{"call": 43214, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(Br)cc2)CC1", "score": -0.8253304958343506, "best_so_far": 0.09763296693563461}
+{"call": 43215, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8272014260292053, "best_so_far": 0.09763296693563461}
+{"call": 43216, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3N)CC2)cc1", "score": -1.0445419549942017, "best_so_far": 0.09763296693563461}
+{"call": 43217, "smiles": "O=C(Nc1ncccc1Br)C1CCN(c2ccc(F)cc2)CC1", "score": -0.749032199382782, "best_so_far": 0.09763296693563461}
+{"call": 43218, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.3518753051757812, "best_so_far": 0.09763296693563461}
+{"call": 43219, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.8763705492019653, "best_so_far": 0.09763296693563461}
+{"call": 43220, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.02028226852417, "best_so_far": 0.09763296693563461}
+{"call": 43221, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.030794382095337, "best_so_far": 0.09763296693563461}
+{"call": 43222, "smiles": "CC(C)(C)c1ccc(C(=O)N[C@@H]2CCC[S+]([O-])C2)cc1", "score": -1.2519068717956543, "best_so_far": 0.09763296693563461}
+{"call": 43223, "smiles": "C[C@H]1CCC[C@H](C(=O)N[C@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.1371722221374512, "best_so_far": 0.09763296693563461}
+{"call": 43224, "smiles": "O=C(C[NH+]1CCn2cc[nH+]c2C1)NCc1ccc(Br)cc1", "score": -1.2254704236984253, "best_so_far": 0.09763296693563461}
+{"call": 43225, "smiles": "O=C(c1cccc(F)c1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.1283806562423706, "best_so_far": 0.09763296693563461}
+{"call": 43226, "smiles": "O=C(Nc1csc(-c2ccccc2)n1)c1cnc2[nH]cnc2c1", "score": -0.7973619699478149, "best_so_far": 0.09763296693563461}
+{"call": 43227, "smiles": "O=C(O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9562206864356995, "best_so_far": 0.09763296693563461}
+{"call": 43228, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.106031060218811, "best_so_far": 0.09763296693563461}
+{"call": 43229, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(C)c1", "score": -1.093644380569458, "best_so_far": 0.09763296693563461}
+{"call": 43230, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Br)cc2)o1", "score": -1.3344897031784058, "best_so_far": 0.09763296693563461}
+{"call": 43231, "smiles": "Cc1ccc2oc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c2c1", "score": -0.4741246700286865, "best_so_far": 0.09763296693563461}
+{"call": 43232, "smiles": "C=C(C)C(=O)N1CCC(OCc2ccc(Br)cc2)CC1", "score": -1.1810556650161743, "best_so_far": 0.09763296693563461}
+{"call": 43233, "smiles": "Cc1nc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cs1", "score": -0.9854568243026733, "best_so_far": 0.09763296693563461}
+{"call": 43234, "smiles": "CC(C)(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.0437662601470947, "best_so_far": 0.09763296693563461}
+{"call": 43235, "smiles": "O=C(Cn1cnc2cc(Cl)ccc21)NCC1CCCCC1", "score": -1.1081022024154663, "best_so_far": 0.09763296693563461}
+{"call": 43236, "smiles": "C[C@H](CC(=O)NCc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.214746117591858, "best_so_far": 0.09763296693563461}
+{"call": 43237, "smiles": "Cc1nc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cs1", "score": -0.8440269231796265, "best_so_far": 0.09763296693563461}
+{"call": 43238, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(N3CCOCC3)cc2)c1", "score": -1.1035573482513428, "best_so_far": 0.09763296693563461}
+{"call": 43239, "smiles": "COc1ccc(CNC(=O)c2cc[nH]c2Br)cc1", "score": -1.5052130222320557, "best_so_far": 0.09763296693563461}
+{"call": 43240, "smiles": "COc1ccccc1C(=O)Nc1ccc2c(c1)C[C@H](C)O2", "score": -1.3856678009033203, "best_so_far": 0.09763296693563461}
+{"call": 43241, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9492442607879639, "best_so_far": 0.09763296693563461}
+{"call": 43242, "smiles": "Cc1cc(Cl)nc(C(=O)NCC(=O)N2CCCCC2)c1", "score": -1.1303156614303589, "best_so_far": 0.09763296693563461}
+{"call": 43243, "smiles": "Cc1nc(CC(=O)N2CCC(Cc3cccs3)CC2)cs1", "score": -1.1112068891525269, "best_so_far": 0.09763296693563461}
+{"call": 43244, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(Br)cn1", "score": -0.7708597779273987, "best_so_far": 0.09763296693563461}
+{"call": 43245, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.1195337772369385, "best_so_far": 0.09763296693563461}
+{"call": 43246, "smiles": "O=C(c1ccc(-c2ccccc2)cc1)N1CC[C@H](F)C2(CC[NH2+]CC2)C1", "score": -0.9324901700019836, "best_so_far": 0.09763296693563461}
+{"call": 43247, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(C2CCCCC2)cc1", "score": -0.7289121150970459, "best_so_far": 0.09763296693563461}
+{"call": 43248, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2s1", "score": -0.9735738039016724, "best_so_far": 0.09763296693563461}
+{"call": 43249, "smiles": "Cc1ccccc1OCC(=O)N1CCC[C@H](c2ccccc2)C1", "score": -1.4949491024017334, "best_so_far": 0.09763296693563461}
+{"call": 43250, "smiles": "Cc1ccc([C@@H]2C[C@@H](NC(=O)c3ccccc3O)CCO2)cc1", "score": -1.2402244806289673, "best_so_far": 0.09763296693563461}
+{"call": 43251, "smiles": "C[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc(F)cc1Cl", "score": -0.8477113842964172, "best_so_far": 0.09763296693563461}
+{"call": 43252, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1ccc2[nH]ncc2c1", "score": -1.2072750329971313, "best_so_far": 0.09763296693563461}
+{"call": 43253, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)cc1", "score": -0.8435018062591553, "best_so_far": 0.09763296693563461}
+{"call": 43254, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1913076639175415, "best_so_far": 0.09763296693563461}
+{"call": 43255, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.158116102218628, "best_so_far": 0.09763296693563461}
+{"call": 43256, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1947097778320312, "best_so_far": 0.09763296693563461}
+{"call": 43257, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.113223910331726, "best_so_far": 0.09763296693563461}
+{"call": 43258, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)C[NH+]2CCCCC2)cc1", "score": -1.63211190700531, "best_so_far": 0.09763296693563461}
+{"call": 43259, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)CC1)C1CCCCC1", "score": -1.1796505451202393, "best_so_far": 0.09763296693563461}
+{"call": 43260, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCCC2)C1)c1ccc2nnsc2c1", "score": -0.7379389405250549, "best_so_far": 0.09763296693563461}
+{"call": 43261, "smiles": "Cc1nnccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8369737863540649, "best_so_far": 0.09763296693563461}
+{"call": 43262, "smiles": "Cc1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)s1", "score": -1.2603676319122314, "best_so_far": 0.09763296693563461}
+{"call": 43263, "smiles": "O=C(NCC(O)=NC1CCc2cc(F)ccc2C1)c1ccc(Br)cc1", "score": -0.6666715145111084, "best_so_far": 0.09763296693563461}
+{"call": 43264, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.198737621307373, "best_so_far": 0.09763296693563461}
+{"call": 43265, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "score": -1.4721531867980957, "best_so_far": 0.09763296693563461}
+{"call": 43266, "smiles": "Cc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1Cl", "score": -1.1806832551956177, "best_so_far": 0.09763296693563461}
+{"call": 43267, "smiles": "O=C(Cc1ccccc1)N[C@H]1CCN(c2ccccc2)C1=O", "score": -1.482635498046875, "best_so_far": 0.09763296693563461}
+{"call": 43268, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.0954582691192627, "best_so_far": 0.09763296693563461}
+{"call": 43269, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.1763641834259033, "best_so_far": 0.09763296693563461}
+{"call": 43270, "smiles": "O=C(c1ccccc1I)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8453637361526489, "best_so_far": 0.09763296693563461}
+{"call": 43271, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(Br)cc2)C1", "score": -1.269835114479065, "best_so_far": 0.09763296693563461}
+{"call": 43272, "smiles": "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.2199734449386597, "best_so_far": 0.09763296693563461}
+{"call": 43273, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3647671937942505, "best_so_far": 0.09763296693563461}
+{"call": 43274, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9990860819816589, "best_so_far": 0.09763296693563461}
+{"call": 43275, "smiles": "C[C@H]1Cc2cc(C(=O)N3CCC[C@@H]3c3ccc(Cl)cc3)ccc2O1", "score": -0.7979360818862915, "best_so_far": 0.09763296693563461}
+{"call": 43276, "smiles": "Cc1nc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cs1", "score": -0.8428853154182434, "best_so_far": 0.09763296693563461}
+{"call": 43277, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.1976420879364014, "best_so_far": 0.09763296693563461}
+{"call": 43278, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9654695391654968, "best_so_far": 0.09763296693563461}
+{"call": 43279, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0399707555770874, "best_so_far": 0.09763296693563461}
+{"call": 43280, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1cc(F)ccc1F", "score": -1.073140025138855, "best_so_far": 0.09763296693563461}
+{"call": 43281, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -0.9223543405532837, "best_so_far": 0.09763296693563461}
+{"call": 43282, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -1.0031400918960571, "best_so_far": 0.09763296693563461}
+{"call": 43283, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9473932981491089, "best_so_far": 0.09763296693563461}
+{"call": 43284, "smiles": "N=C(O)CN1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.5500093698501587, "best_so_far": 0.09763296693563461}
+{"call": 43285, "smiles": "C[C@@H]1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1ccc(F)cc1", "score": -0.4393870234489441, "best_so_far": 0.09763296693563461}
+{"call": 43286, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N)cc2)CC[NH+]1CC1CCC1", "score": -1.1153494119644165, "best_so_far": 0.09763296693563461}
+{"call": 43287, "smiles": "C[C@@H]1CN(c2ccc(Cl)c(F)c2)CCN1C(=O)c1ccc(Cl)cc1", "score": -0.4613425135612488, "best_so_far": 0.09763296693563461}
+{"call": 43288, "smiles": "C[C@@H]1CN(C(=O)c2ccc(O)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.577913224697113, "best_so_far": 0.09763296693563461}
+{"call": 43289, "smiles": "C[C@@H]1CCC[C@@H]1S(=O)(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.8009740710258484, "best_so_far": 0.09763296693563461}
+{"call": 43290, "smiles": "CCNC(=O)c1ccc(N2CCCC(C3CCOCC3)C2)cc1", "score": -1.2235338687896729, "best_so_far": 0.09763296693563461}
+{"call": 43291, "smiles": "O=C(NCC(O)=NC1CCOC2(CCCCC2)C1)c1ccc(O)cc1", "score": -1.4409050941467285, "best_so_far": 0.09763296693563461}
+{"call": 43292, "smiles": "CC1(C(=N)O)CCCCC1N=C(O)CNC(=O)c1ccc(Br)cc1", "score": -0.9453747272491455, "best_so_far": 0.09763296693563461}
+{"call": 43293, "smiles": "CCNC(=O)c1ccc(N2CCC[C@@H](C3CCOCC3)C2)nc1", "score": -1.115158200263977, "best_so_far": 0.09763296693563461}
+{"call": 43294, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](C3CCCCC3)C2)c(O)c1", "score": -1.2835466861724854, "best_so_far": 0.09763296693563461}
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+{"call": 43296, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1cccc(C2CCCCC2)c1", "score": -0.8121742010116577, "best_so_far": 0.09763296693563461}
+{"call": 43297, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccc(C3CCCCC3)cc2)c1", "score": -1.0179338455200195, "best_so_far": 0.09763296693563461}
+{"call": 43298, "smiles": "[NH3+]CCCc1cc(C(=O)N2CCC[C@H]2c2ccc(Br)cc2)no1", "score": -1.0486177206039429, "best_so_far": 0.09763296693563461}
+{"call": 43299, "smiles": "Cc1ccc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)o1", "score": -1.362550139427185, "best_so_far": 0.09763296693563461}
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+{"call": 43302, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ncncc1Cl", "score": -0.6608700156211853, "best_so_far": 0.09763296693563461}
+{"call": 43303, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccncc1O", "score": -0.9862966537475586, "best_so_far": 0.09763296693563461}
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+{"call": 43307, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "score": -0.9500817656517029, "best_so_far": 0.09763296693563461}
+{"call": 43308, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cs1", "score": -0.939138650894165, "best_so_far": 0.09763296693563461}
+{"call": 43309, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.075705885887146, "best_so_far": 0.09763296693563461}
+{"call": 43310, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.4446707963943481, "best_so_far": 0.09763296693563461}
+{"call": 43311, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -1.1083227396011353, "best_so_far": 0.09763296693563461}
+{"call": 43312, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9506674408912659, "best_so_far": 0.09763296693563461}
+{"call": 43313, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0348708629608154, "best_so_far": 0.09763296693563461}
+{"call": 43314, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8151538968086243, "best_so_far": 0.09763296693563461}
+{"call": 43315, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "score": -1.2118266820907593, "best_so_far": 0.09763296693563461}
+{"call": 43316, "smiles": "[NH3+]C1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.2477449178695679, "best_so_far": 0.09763296693563461}
+{"call": 43317, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2390533685684204, "best_so_far": 0.09763296693563461}
+{"call": 43318, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(F)cc3)[C@H](C)C2)nc(C)n1", "score": -0.4496105909347534, "best_so_far": 0.09763296693563461}
+{"call": 43319, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)C[C@H]2C)cc1", "score": -0.508757472038269, "best_so_far": 0.09763296693563461}
+{"call": 43320, "smiles": "C[C@@H]1CN(c2ccc(F)c(F)c2)CCN1C(=O)c1ccc(F)cc1", "score": -0.5081361532211304, "best_so_far": 0.09763296693563461}
+{"call": 43321, "smiles": "C[C@@H]1CN(c2ccc(F)c(F)c2)CCN1C(=O)c1ccc(F)cc1", "score": -0.5084198713302612, "best_so_far": 0.09763296693563461}
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+{"call": 43325, "smiles": "C[C@@H]1CN(C(=O)c2ccc(I)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.39214375615119934, "best_so_far": 0.09763296693563461}
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+{"call": 43329, "smiles": "Cc1cncnc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8891264796257019, "best_so_far": 0.09763296693563461}
+{"call": 43330, "smiles": "Cc1nccnc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8370293974876404, "best_so_far": 0.09763296693563461}
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+{"call": 43332, "smiles": "Cc1cccnc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.8149921894073486, "best_so_far": 0.09763296693563461}
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+{"call": 43334, "smiles": "C[C@@H]1CCC[C@H]1S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8915926218032837, "best_so_far": 0.09763296693563461}
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+{"call": 43337, "smiles": "C[NH+]1CCC[C@@H]1S(=O)(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.8422030210494995, "best_so_far": 0.09763296693563461}
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+{"call": 43409, "smiles": "NC=O", "score": -2.332247734069824, "best_so_far": 0.09763296693563461}
+{"call": 43410, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 43411, "smiles": "C=O", "score": -2.4175150394439697, "best_so_far": 0.09763296693563461}
+{"call": 43412, "smiles": "CC(C)(C)c1ccc(NC(N)=O)cc1", "score": -1.7311770915985107, "best_so_far": 0.09763296693563461}
+{"call": 43413, "smiles": "NC(=O)Nc1ccc(C(F)(F)F)cc1", "score": -1.6619689464569092, "best_so_far": 0.09763296693563461}
+{"call": 43414, "smiles": "NC=O", "score": -2.332247734069824, "best_so_far": 0.09763296693563461}
+{"call": 43415, "smiles": "CCCCCCCCCCCCCCCCOc1ccc(C(N)=O)cc1", "score": -1.5198407173156738, "best_so_far": 0.09763296693563461}
+{"call": 43416, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.522861361503601, "best_so_far": 0.09763296693563461}
+{"call": 43417, "smiles": "C1COCCN1", "score": -2.181453227996826, "best_so_far": 0.09763296693563461}
+{"call": 43418, "smiles": "NC(=O)Nc1ccc(C=O)cc1", "score": -1.869035243988037, "best_so_far": 0.09763296693563461}
+{"call": 43419, "smiles": "CCC[NH+]1CCN(C(=O)Nc2ccccc2)CC1", "score": -1.668137550354004, "best_so_far": 0.09763296693563461}
+{"call": 43420, "smiles": "O=CNc1ccccc1", "score": -2.047835350036621, "best_so_far": 0.09763296693563461}
+{"call": 43421, "smiles": "CNC(=O)c1ccccc1", "score": -1.9662724733352661, "best_so_far": 0.09763296693563461}
+{"call": 43422, "smiles": "O=C(Nc1ccc(O)cc1)N1CCCCC1", "score": -1.7160789966583252, "best_so_far": 0.09763296693563461}
+{"call": 43423, "smiles": "O=CNc1ccc(C[NH+]2CCCC2)cc1", "score": -1.7884966135025024, "best_so_far": 0.09763296693563461}
+{"call": 43424, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.6710621118545532, "best_so_far": 0.09763296693563461}
+{"call": 43425, "smiles": "CCc1ccc(NC(=O)C2=CC=C2)cc1", "score": -1.7878299951553345, "best_so_far": 0.09763296693563461}
+{"call": 43426, "smiles": "O=CNCc1ccccc1", "score": -2.0145387649536133, "best_so_far": 0.09763296693563461}
+{"call": 43427, "smiles": "C=O", "score": -2.4175150394439697, "best_so_far": 0.09763296693563461}
+{"call": 43428, "smiles": "NC1CCCCC1", "score": -2.08101487159729, "best_so_far": 0.09763296693563461}
+{"call": 43429, "smiles": "C1COCC[NH2+]1", "score": -2.1696105003356934, "best_so_far": 0.09763296693563461}
+{"call": 43430, "smiles": "C=O", "score": -2.4175140857696533, "best_so_far": 0.09763296693563461}
+{"call": 43431, "smiles": "CNC(=O)C[NH+]1CC(C)C1", "score": -1.9348376989364624, "best_so_far": 0.09763296693563461}
+{"call": 43432, "smiles": "O=C(Cc1ccccc1)NCC1C[NH2+]C1", "score": -1.796732783317566, "best_so_far": 0.09763296693563461}
+{"call": 43433, "smiles": "CNC(C)=O", "score": -2.194357395172119, "best_so_far": 0.09763296693563461}
+{"call": 43434, "smiles": "CCCCC[NH2+]CC(C)CNC(=O)Cc1cccnc1", "score": -1.6543910503387451, "best_so_far": 0.09763296693563461}
+{"call": 43435, "smiles": "CNC(=O)C[NH+]1CCCCC1", "score": -1.9301090240478516, "best_so_far": 0.09763296693563461}
+{"call": 43436, "smiles": "O=C(C[NH+]1CCC1)NCc1ccccc1", "score": -1.8580607175827026, "best_so_far": 0.09763296693563461}
+{"call": 43437, "smiles": "COc1ccc(CNC(C)=O)cc1", "score": -1.8446849584579468, "best_so_far": 0.09763296693563461}
+{"call": 43438, "smiles": "O=C(C[NH+]1CCCC1)NCc1ccccc1", "score": -1.7837448120117188, "best_so_far": 0.09763296693563461}
+{"call": 43439, "smiles": "O=C([O-])c1ccc(NC(=O)c2ccc3c(c2)CN3)cc1", "score": -1.2429393529891968, "best_so_far": 0.09763296693563461}
+{"call": 43440, "smiles": "O=CNc1ccc(OCO)cc1", "score": -1.9059942960739136, "best_so_far": 0.09763296693563461}
+{"call": 43441, "smiles": "NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.582177996635437, "best_so_far": 0.09763296693563461}
+{"call": 43442, "smiles": "O=C(NCc1ccccc1)C1=CC=C1", "score": -1.835058569908142, "best_so_far": 0.09763296693563461}
+{"call": 43443, "smiles": "O=C([O-])c1ccc(NC(=O)c2ccc3c(c2)CN3)cc1", "score": -1.242973804473877, "best_so_far": 0.09763296693563461}
+{"call": 43444, "smiles": "O=CNc1ccc(C(=O)[O-])cc1", "score": -1.8680320978164673, "best_so_far": 0.09763296693563461}
+{"call": 43445, "smiles": "O=CNc1ccc(C(=O)O)cc1", "score": -1.8701711893081665, "best_so_far": 0.09763296693563461}
+{"call": 43446, "smiles": "O=CNc1ccc(C(=O)[O-])cc1", "score": -1.8680301904678345, "best_so_far": 0.09763296693563461}
+{"call": 43447, "smiles": "CCCCOc1ccc(C(N)=O)cc1", "score": -1.8259021043777466, "best_so_far": 0.09763296693563461}
+{"call": 43448, "smiles": "CC(C)CCCOc1ccc(C(N)=O)cc1", "score": -1.7017244100570679, "best_so_far": 0.09763296693563461}
+{"call": 43449, "smiles": "CCOc1ccc(C(N)=O)cc1", "score": -1.856382131576538, "best_so_far": 0.09763296693563461}
+{"call": 43450, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.6708077192306519, "best_so_far": 0.09763296693563461}
+{"call": 43451, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.6708146333694458, "best_so_far": 0.09763296693563461}
+{"call": 43452, "smiles": "CNC(=O)c1ccccc1", "score": -1.9553292989730835, "best_so_far": 0.09763296693563461}
+{"call": 43453, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.6708072423934937, "best_so_far": 0.09763296693563461}
+{"call": 43454, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.5656861066818237, "best_so_far": 0.09763296693563461}
+{"call": 43455, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.5652520656585693, "best_so_far": 0.09763296693563461}
+{"call": 43456, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.5657204389572144, "best_so_far": 0.09763296693563461}
+{"call": 43457, "smiles": "NC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.713693380355835, "best_so_far": 0.09763296693563461}
+{"call": 43458, "smiles": "CCCCC[NH2+]CC(C)CNC(=O)Cc1ccccc1", "score": -1.7200597524642944, "best_so_far": 0.09763296693563461}
+{"call": 43459, "smiles": "O=C(Cc1cccnc1)NCC1C[NH2+]C1", "score": -1.7738263607025146, "best_so_far": 0.09763296693563461}
+{"call": 43460, "smiles": "CC(=O)NCC1C[NH2+]C1", "score": -1.9958316087722778, "best_so_far": 0.09763296693563461}
+{"call": 43461, "smiles": "O=C(Cc1ccccc1)NCC1C[NH2+]C1", "score": -1.8446756601333618, "best_so_far": 0.09763296693563461}
+{"call": 43462, "smiles": "CCc1ccc(NC(N)=O)cc1", "score": -1.8571707010269165, "best_so_far": 0.09763296693563461}
+{"call": 43463, "smiles": "CC(C)c1ccc(NC(N)=O)cc1", "score": -1.7706096172332764, "best_so_far": 0.09763296693563461}
+{"call": 43464, "smiles": "NC(=O)Nc1ccc(C(F)(F)F)cc1", "score": -1.706748366355896, "best_so_far": 0.09763296693563461}
+{"call": 43465, "smiles": "NC(=O)Nc1ccc(C(F)(F)F)cc1", "score": -1.6760554313659668, "best_so_far": 0.09763296693563461}
+{"call": 43466, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccccc2)CC1", "score": -1.6050094366073608, "best_so_far": 0.09763296693563461}
+{"call": 43467, "smiles": "O=C(Nc1ccccc1)N1CC[NH2+]CC1", "score": -1.783897876739502, "best_so_far": 0.09763296693563461}
+{"call": 43468, "smiles": "COc1ccccc1", "score": -2.0848307609558105, "best_so_far": 0.09763296693563461}
+{"call": 43469, "smiles": "O=C(NC1CC[NH2+]CC1)c1ccccc1", "score": -1.7725300788879395, "best_so_far": 0.09763296693563461}
+{"call": 43470, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.5652623176574707, "best_so_far": 0.09763296693563461}
+{"call": 43471, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.565706729888916, "best_so_far": 0.09763296693563461}
+{"call": 43472, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.6708077192306519, "best_so_far": 0.09763296693563461}
+{"call": 43473, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.5657049417495728, "best_so_far": 0.09763296693563461}
+{"call": 43474, "smiles": "O=C(NC[C@H](O)Cc1cccc(Br)c1)c1ccc(F)cc1", "score": -1.4264273643493652, "best_so_far": 0.09763296693563461}
+{"call": 43475, "smiles": "CC(C)NCc1ccc(CN2CCCC2=O)cc1", "score": -1.606485366821289, "best_so_far": 0.09763296693563461}
+{"call": 43476, "smiles": "c1ccc(OC2CC(NCC3CCCCC3)C2)cc1", "score": -1.663824439048767, "best_so_far": 0.09763296693563461}
+{"call": 43477, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)cc1", "score": -1.1246345043182373, "best_so_far": 0.09763296693563461}
+{"call": 43478, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.0977632999420166, "best_so_far": 0.09763296693563461}
+{"call": 43479, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8082509636878967, "best_so_far": 0.09763296693563461}
+{"call": 43480, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1csc(-c2ccccc2)n1", "score": -1.0505735874176025, "best_so_far": 0.09763296693563461}
+{"call": 43481, "smiles": "C[C@H]1CN(C(=O)Nc2ccccc2Cl)CC[C@H]1[NH+]1CCOCC1", "score": -0.9608296751976013, "best_so_far": 0.09763296693563461}
+{"call": 43482, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1", "score": -1.0281389951705933, "best_so_far": 0.09763296693563461}
+{"call": 43483, "smiles": "C[C@H]1Cc2cc(NCC(=O)NC3CCCCC3)ccc2O1", "score": -1.452986478805542, "best_so_far": 0.09763296693563461}
+{"call": 43484, "smiles": "Cc1ccc(F)c(NC(=O)C2CCN(c3ccccc3)CC2)c1", "score": -1.0215184688568115, "best_so_far": 0.09763296693563461}
+{"call": 43485, "smiles": "O=C1Cc2cc(N3CC[NH+](Cc4ccc(F)cc4)CC3)ccc2N1", "score": -1.001922607421875, "best_so_far": 0.09763296693563461}
+{"call": 43486, "smiles": "O=C(Nc1cccc(Br)c1F)N1CCO[C@H](c2ccccc2)C1", "score": -0.977787435054779, "best_so_far": 0.09763296693563461}
+{"call": 43487, "smiles": "O=C(O)c1ccc(C[NH2+]Cc2ccccc2)cc1", "score": -1.6751478910446167, "best_so_far": 0.09763296693563461}
+{"call": 43488, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1151037216186523, "best_so_far": 0.09763296693563461}
+{"call": 43489, "smiles": "Cc1ccc(CC(=O)NC[C@H](O)Cc2ccccc2)cc1", "score": -1.5888310670852661, "best_so_far": 0.09763296693563461}
+{"call": 43490, "smiles": "CC1(C)C[C@H](NC(=O)c2ccc(C(N)=O)cc2)CCO1", "score": -1.5115387439727783, "best_so_far": 0.09763296693563461}
+{"call": 43491, "smiles": "O=C(Cc1ccc(F)cc1)NCc1cc2ccccc2s1", "score": -1.2159531116485596, "best_so_far": 0.09763296693563461}
+{"call": 43492, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)cc1", "score": -1.4734044075012207, "best_so_far": 0.09763296693563461}
+{"call": 43493, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6002944111824036, "best_so_far": 0.09763296693563461}
+{"call": 43494, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cc1", "score": -1.216493844985962, "best_so_far": 0.09763296693563461}
+{"call": 43495, "smiles": "O=C(CC1CCOCC1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.5008666515350342, "best_so_far": 0.09763296693563461}
+{"call": 43496, "smiles": "Cc1ccc(CNC(=O)N2CCC3(CCCO3)CC2)nc1", "score": -1.52524995803833, "best_so_far": 0.09763296693563461}
+{"call": 43497, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382936239242554, "best_so_far": 0.09763296693563461}
+{"call": 43498, "smiles": "CC(C)(C)CC(=O)c1ccc(OCc2ccccc2)cc1", "score": -1.5663853883743286, "best_so_far": 0.09763296693563461}
+{"call": 43499, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)c1cc2ccccc2[nH]1", "score": -0.8916999697685242, "best_so_far": 0.09763296693563461}
+{"call": 43500, "smiles": "C[C@H]1CCC[NH+](Cc2cccc(C(=O)N3CC[NH+](C)CC3)c2)C1", "score": -1.1751927137374878, "best_so_far": 0.09763296693563461}
+{"call": 43501, "smiles": "c1ccc(CN2CCC(c3noc(-c4ccccc4)n3)CC2)cc1", "score": -1.2343902587890625, "best_so_far": 0.09763296693563461}
+{"call": 43502, "smiles": "O=C1OCCN1c1ccc(F)cc1", "score": -1.771429181098938, "best_so_far": 0.09763296693563461}
+{"call": 43503, "smiles": "O=C([C@H]1CC=CCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.3554607629776, "best_so_far": 0.09763296693563461}
+{"call": 43504, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(C)cc3)cc2)cc1", "score": -1.3795912265777588, "best_so_far": 0.09763296693563461}
+{"call": 43505, "smiles": "O=C(Nc1cccc(-c2ccccc2)c1)c1ccc(F)cc1Cl", "score": -0.9699457883834839, "best_so_far": 0.09763296693563461}
+{"call": 43506, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382982730865479, "best_so_far": 0.09763296693563461}
+{"call": 43507, "smiles": "Cc1ccc([C@H]2OCC[C@@H]2NC(=O)c2ccc(C)s2)cc1", "score": -1.1945842504501343, "best_so_far": 0.09763296693563461}
+{"call": 43508, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(N)cc2)CC1", "score": -1.1645203828811646, "best_so_far": 0.09763296693563461}
+{"call": 43509, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1", "score": -1.1670966148376465, "best_so_far": 0.09763296693563461}
+{"call": 43510, "smiles": "C[C@H]1CN(C(=O)C(=O)NCc2ccc(Br)cc2)CCO1", "score": -1.41929030418396, "best_so_far": 0.09763296693563461}
+{"call": 43511, "smiles": "CC(=O)c1ccc(NC(=O)C[NH+]2CCC[C@H](C)C2)cc1", "score": -1.5334826707839966, "best_so_far": 0.09763296693563461}
+{"call": 43512, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.7274715304374695, "best_so_far": 0.09763296693563461}
+{"call": 43513, "smiles": "Cc1nc(NC(=O)[C@@H]2CCN(c3ccc(Br)cc3)C2)cs1", "score": -0.8203185200691223, "best_so_far": 0.09763296693563461}
+{"call": 43514, "smiles": "Cc1ccc(C(=O)NCc2cc3ccccc3o2)cc1O", "score": -1.2381901741027832, "best_so_far": 0.09763296693563461}
+{"call": 43515, "smiles": "Cc1ccc(C(=O)NCc2cc3ccccc3o2)cc1Br", "score": -1.0078134536743164, "best_so_far": 0.09763296693563461}
+{"call": 43516, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccn(-c2ccccc2)n1", "score": -0.9072765707969666, "best_so_far": 0.09763296693563461}
+{"call": 43517, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1cc2ccccc2[nH]1", "score": -1.134006381034851, "best_so_far": 0.09763296693563461}
+{"call": 43518, "smiles": "O=C(N[C@H]1C[C@H](c2ccccc2)C1)N1CCc2ccccc2C1", "score": -1.1111536026000977, "best_so_far": 0.09763296693563461}
+{"call": 43519, "smiles": "CC1CN(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)CC(C)O1", "score": -1.4096821546554565, "best_so_far": 0.09763296693563461}
+{"call": 43520, "smiles": "O=C(NC1(c2ccccc2)CCC1)[C@H]1CCc2ccccc2C1", "score": -1.2124334573745728, "best_so_far": 0.09763296693563461}
+{"call": 43521, "smiles": "C[C@@H]1CN(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)C[C@H](C)O1", "score": -1.403017520904541, "best_so_far": 0.09763296693563461}
+{"call": 43522, "smiles": "Cc1cc(NCc2cccc(-c3ccccc3)c2)nc(C)n1", "score": -1.073533058166504, "best_so_far": 0.09763296693563461}
+{"call": 43523, "smiles": "Cc1ccc(C(=O)Nc2cccc(CC(F)(F)F)c2)nc1", "score": -1.114912986755371, "best_so_far": 0.09763296693563461}
+{"call": 43524, "smiles": "Cc1cccc(C[NH2+][C@@H]2CCO[C@H](c3ccc(Br)cc3)C2)c1", "score": -1.3769927024841309, "best_so_far": 0.09763296693563461}
+{"call": 43525, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2cccc(F)c2)CC1", "score": -1.107588768005371, "best_so_far": 0.09763296693563461}
+{"call": 43526, "smiles": "COC(=O)c1ccccc1NC(=O)N1CCCCC1", "score": -1.5855900049209595, "best_so_far": 0.09763296693563461}
+{"call": 43527, "smiles": "C[C@H]1CCC[C@H]([NH2+]Cc2cc(Br)cnc2-c2ccccc2)C1", "score": -0.9667133688926697, "best_so_far": 0.09763296693563461}
+{"call": 43528, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.2580360174179077, "best_so_far": 0.09763296693563461}
+{"call": 43529, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.155531883239746, "best_so_far": 0.09763296693563461}
+{"call": 43530, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.3590195178985596, "best_so_far": 0.09763296693563461}
+{"call": 43531, "smiles": "Cc1ccc(OCc2ccc(-c3ccc(Cl)cc3)nc2)cc1", "score": -1.304142713546753, "best_so_far": 0.09763296693563461}
+{"call": 43532, "smiles": "C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)C1", "score": -1.1993781328201294, "best_so_far": 0.09763296693563461}
+{"call": 43533, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)Cc2ccc(N3CCOCC3)cc2)C1", "score": -1.4004348516464233, "best_so_far": 0.09763296693563461}
+{"call": 43534, "smiles": "O=C(c1ncccc1O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0193524360656738, "best_so_far": 0.09763296693563461}
+{"call": 43535, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0723203420639038, "best_so_far": 0.09763296693563461}
+{"call": 43536, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45456618070602417, "best_so_far": 0.09763296693563461}
+{"call": 43537, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569627344608307, "best_so_far": 0.09763296693563461}
+{"call": 43538, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.064672589302063, "best_so_far": 0.09763296693563461}
+{"call": 43539, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34591224789619446, "best_so_far": 0.09763296693563461}
+{"call": 43540, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.065924882888794, "best_so_far": 0.09763296693563461}
+{"call": 43541, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.32643458247184753, "best_so_far": 0.09763296693563461}
+{"call": 43542, "smiles": "CCN1CCN(C(=O)C2CCCN(c3ccc(F)cc3)C2)CC1", "score": -1.0273749828338623, "best_so_far": 0.09763296693563461}
+{"call": 43543, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0899688005447388, "best_so_far": 0.09763296693563461}
+{"call": 43544, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0616470575332642, "best_so_far": 0.09763296693563461}
+{"call": 43545, "smiles": "O=C(c1ccc2ncc(Cl)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.24978996813297272, "best_so_far": 0.09763296693563461}
+{"call": 43546, "smiles": "CC(C)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1", "score": -1.5064342021942139, "best_so_far": 0.09763296693563461}
+{"call": 43547, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0815186500549316, "best_so_far": 0.09763296693563461}
+{"call": 43548, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "score": -1.1482089757919312, "best_so_far": 0.09763296693563461}
+{"call": 43549, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.0019928216934204, "best_so_far": 0.09763296693563461}
+{"call": 43550, "smiles": "C[C@@H]1C[NH2+]CCC[C@H]1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -0.935966968536377, "best_so_far": 0.09763296693563461}
+{"call": 43551, "smiles": "Cc1cnc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)s1", "score": -0.9200613498687744, "best_so_far": 0.09763296693563461}
+{"call": 43552, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1)[C@@H]1C[C@H]1C1CC1", "score": -0.9522156119346619, "best_so_far": 0.09763296693563461}
+{"call": 43553, "smiles": "C[NH+]1CC[C@H](NC(=O)N2CC[C@H](c3ccc(Cl)cc3)C2)C1", "score": -1.080182671546936, "best_so_far": 0.09763296693563461}
+{"call": 43554, "smiles": "O=C(Nc1nc2ccccc2s1)N1CCC[C@@H]1c1ccccc1", "score": -0.9386979341506958, "best_so_far": 0.09763296693563461}
+{"call": 43555, "smiles": "O=C(Nc1nc2ccccc2s1)c1csc(-c2ccccc2)n1", "score": -0.7889031767845154, "best_so_far": 0.09763296693563461}
+{"call": 43556, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8357110023498535, "best_so_far": 0.09763296693563461}
+{"call": 43557, "smiles": "O=C(N[C@H]1CCC[C@@H]1c1ccccc1)c1cc2ccccc2o1", "score": -1.175291657447815, "best_so_far": 0.09763296693563461}
+{"call": 43558, "smiles": "CN1CCC[C@@H]([NH2+]C[C@@H]2CC(=O)N(c3ccccc3)C2)C1", "score": -1.5333478450775146, "best_so_far": 0.09763296693563461}
+{"call": 43559, "smiles": "CN1CCC[C@H]([NH2+]Cc2cc(Br)cnc2-c2ccccc2)C1", "score": -1.0501751899719238, "best_so_far": 0.09763296693563461}
+{"call": 43560, "smiles": "CC1(C)CCC[C@@H]([NH2+]Cc2ccc(-c3ccccc3)nc2)C1", "score": -1.390593409538269, "best_so_far": 0.09763296693563461}
+{"call": 43561, "smiles": "C[C@@H]1CCC[C@H]([NH2+]Cc2cc(F)ccc2-c2ccccc2)C1", "score": -1.1638020277023315, "best_so_far": 0.09763296693563461}
+{"call": 43562, "smiles": "O=C(NCc1nc2ccccc2o1)c1ccc(F)c(F)c1", "score": -0.9734277129173279, "best_so_far": 0.09763296693563461}
+{"call": 43563, "smiles": "Cc1cc(C(=O)N[C@@H]2C[C@H]2c2cc3ccccc3o2)no1", "score": -1.1283892393112183, "best_so_far": 0.09763296693563461}
+{"call": 43564, "smiles": "O=C(NCc1cc2ccccc2o1)N1CCc2cccnc2C1", "score": -0.9903202652931213, "best_so_far": 0.09763296693563461}
+{"call": 43565, "smiles": "CC1CC(C)CN(C(=O)NCc2cc3ccccc3o2)C1", "score": -1.2195374965667725, "best_so_far": 0.09763296693563461}
+{"call": 43566, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.7619611620903015, "best_so_far": 0.09763296693563461}
+{"call": 43567, "smiles": "Cc1ccccc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.0503060817718506, "best_so_far": 0.09763296693563461}
+{"call": 43568, "smiles": "COc1ccccc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.029862403869629, "best_so_far": 0.09763296693563461}
+{"call": 43569, "smiles": "O=C(c1ccccc1O)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.1032365560531616, "best_so_far": 0.09763296693563461}
+{"call": 43570, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5387650728225708, "best_so_far": 0.09763296693563461}
+{"call": 43571, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3297581672668457, "best_so_far": 0.09763296693563461}
+{"call": 43572, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5400024652481079, "best_so_far": 0.09763296693563461}
+{"call": 43573, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6591167449951172, "best_so_far": 0.09763296693563461}
+{"call": 43574, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4132535457611084, "best_so_far": 0.09763296693563461}
+{"call": 43575, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3411755859851837, "best_so_far": 0.09763296693563461}
+{"call": 43576, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4091263711452484, "best_so_far": 0.09763296693563461}
+{"call": 43577, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3382740914821625, "best_so_far": 0.09763296693563461}
+{"call": 43578, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(N)c1F", "score": -0.4635343849658966, "best_so_far": 0.09763296693563461}
+{"call": 43579, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36113405227661133, "best_so_far": 0.09763296693563461}
+{"call": 43580, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1N", "score": -0.5459111332893372, "best_so_far": 0.09763296693563461}
+{"call": 43581, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4136527478694916, "best_so_far": 0.09763296693563461}
+{"call": 43582, "smiles": "Cc1cnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.9277992844581604, "best_so_far": 0.09763296693563461}
+{"call": 43583, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)s1", "score": -0.6815662384033203, "best_so_far": 0.09763296693563461}
+{"call": 43584, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.6957057118415833, "best_so_far": 0.09763296693563461}
+{"call": 43585, "smiles": "Cn1ccc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)n1", "score": -1.0514347553253174, "best_so_far": 0.09763296693563461}
+{"call": 43586, "smiles": "O=C(Nc1nc2ccccc2s1)c1csc(-c2ccccc2)n1", "score": -0.7888975143432617, "best_so_far": 0.09763296693563461}
+{"call": 43587, "smiles": "O=C(Nc1nc2ccccc2s1)c1csc(-c2ccccc2)n1", "score": -0.7892350554466248, "best_so_far": 0.09763296693563461}
+{"call": 43588, "smiles": "O=C(Nc1nc2ccccc2s1)c1cnc(-c2ccccc2)o1", "score": -0.9646874666213989, "best_so_far": 0.09763296693563461}
+{"call": 43589, "smiles": "O=C(Nc1nc2ccccc2s1)c1csc(-c2ccccc2)n1", "score": -0.789235532283783, "best_so_far": 0.09763296693563461}
+{"call": 43590, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -1.1014056205749512, "best_so_far": 0.09763296693563461}
+{"call": 43591, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -1.0365804433822632, "best_so_far": 0.09763296693563461}
+{"call": 43592, "smiles": "N#CC(NC(=O)c1cc2ccccc2o1)c1ccc(Cl)cc1", "score": -1.0019102096557617, "best_so_far": 0.09763296693563461}
+{"call": 43593, "smiles": "O=C(Nc1ccc(-n2cccn2)cc1)c1cc2ccccc2o1", "score": -1.1932653188705444, "best_so_far": 0.09763296693563461}
+{"call": 43594, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.0305148363113403, "best_so_far": 0.09763296693563461}
+{"call": 43595, "smiles": "Cc1nnc(NC(=O)C2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.7047250866889954, "best_so_far": 0.09763296693563461}
+{"call": 43596, "smiles": "Cc1nnc(NC(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.7236462831497192, "best_so_far": 0.09763296693563461}
+{"call": 43597, "smiles": "Cn1ccc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)n1", "score": -1.0724825859069824, "best_so_far": 0.09763296693563461}
+{"call": 43598, "smiles": "O=C1CCCC[C@H]1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -0.9997144937515259, "best_so_far": 0.09763296693563461}
+{"call": 43599, "smiles": "C[C@@H]1CCCCCN1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -0.962714672088623, "best_so_far": 0.09763296693563461}
+{"call": 43600, "smiles": "Cc1ccc([C@H]2CCC[C@H]2NC(=O)[C@@H]2CCC2(F)F)cc1", "score": -0.9357575178146362, "best_so_far": 0.09763296693563461}
+{"call": 43601, "smiles": "O=C(N[C@H]1CCC[C@@H]1c1ccc(F)cc1)[C@@H]1CCC1(F)F", "score": -0.9658684134483337, "best_so_far": 0.09763296693563461}
+{"call": 43602, "smiles": "CC1(C)C[NH+](CC2CC[NH+](Cc3ccccc3)CC2)CCO1", "score": -1.5698614120483398, "best_so_far": 0.09763296693563461}
+{"call": 43603, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.5963358879089355, "best_so_far": 0.09763296693563461}
+{"call": 43604, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0267512798309326, "best_so_far": 0.09763296693563461}
+{"call": 43605, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0524824857711792, "best_so_far": 0.09763296693563461}
+{"call": 43606, "smiles": "O=C(NCC1CC1)c1ccc(-n2cccc2)cc1", "score": -1.6725149154663086, "best_so_far": 0.09763296693563461}
+{"call": 43607, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(F)c1", "score": -0.9990310668945312, "best_so_far": 0.09763296693563461}
+{"call": 43608, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCC2(CCOCC2)C1", "score": -1.5059734582901, "best_so_far": 0.09763296693563461}
+{"call": 43609, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.957933783531189, "best_so_far": 0.09763296693563461}
+{"call": 43610, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0681198835372925, "best_so_far": 0.09763296693563461}
+{"call": 43611, "smiles": "Brc1ccc(C[NH2+][C@@H]2CCCN(c3ccc(Br)cc3)C2)cc1", "score": -1.0975332260131836, "best_so_far": 0.09763296693563461}
+{"call": 43612, "smiles": "Cc1cc(C(=O)N2CC[NH+](Cc3ccc(C)s3)CC2)ns1", "score": -0.9204534292221069, "best_so_far": 0.09763296693563461}
+{"call": 43613, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(I)cc2)C1", "score": -1.1625943183898926, "best_so_far": 0.09763296693563461}
+{"call": 43614, "smiles": "CC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)cs2)CC1", "score": -1.1367958784103394, "best_so_far": 0.09763296693563461}
+{"call": 43615, "smiles": "O=C(NCc1ccc(Br)s1)Nc1ncccc1Cl", "score": -1.0378936529159546, "best_so_far": 0.09763296693563461}
+{"call": 43616, "smiles": "O=C(Cc1cccc(O)c1)NC[C@@H]1C[C@H]1C1CCCCO1", "score": -1.5252764225006104, "best_so_far": 0.09763296693563461}
+{"call": 43617, "smiles": "Cn1cc(C(=O)N[C@@H]2CC[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.0092480182647705, "best_so_far": 0.09763296693563461}
+{"call": 43618, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(O)c3)cc2[nH]1", "score": -1.0621118545532227, "best_so_far": 0.09763296693563461}
+{"call": 43619, "smiles": "Cc1cccc(CC(=O)NCc2cn3ccccc3[nH+]2)c1", "score": -1.5118408203125, "best_so_far": 0.09763296693563461}
+{"call": 43620, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(I)cc1", "score": -1.1090408563613892, "best_so_far": 0.09763296693563461}
+{"call": 43621, "smiles": "Cc1cc(Br)ccc1CC(=O)NCCc1ccc(F)cc1", "score": -1.1064034700393677, "best_so_far": 0.09763296693563461}
+{"call": 43622, "smiles": "c1ccc(CCNCc2ccc(C3CC3)cc2)cc1", "score": -1.6276228427886963, "best_so_far": 0.09763296693563461}
+{"call": 43623, "smiles": "CC(C)(C)C[NH+]1CCC(NC(=O)[C@@H]2CC23CCCC3)CC1", "score": -1.3864896297454834, "best_so_far": 0.09763296693563461}
+{"call": 43624, "smiles": "Cc1ccc(CN=C(O)COc2ccc(CCCO)cc2)cc1", "score": -1.5232027769088745, "best_so_far": 0.09763296693563461}
+{"call": 43625, "smiles": "Fc1ccc(C[NH2+][C@H]2CCCN(c3ccccc3)C2)cc1Cl", "score": -1.0451104640960693, "best_so_far": 0.09763296693563461}
+{"call": 43626, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0796834230422974, "best_so_far": 0.09763296693563461}
+{"call": 43627, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCCC[C@H](O)C1", "score": -1.4286870956420898, "best_so_far": 0.09763296693563461}
+{"call": 43628, "smiles": "O=C(Nc1csc(-c2ccccc2)n1)c1c[nH]c2ccccc12", "score": -0.967367947101593, "best_so_far": 0.09763296693563461}
+{"call": 43629, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.1072068214416504, "best_so_far": 0.09763296693563461}
+{"call": 43630, "smiles": "Cc1cc(NC(=O)c2cccc(C3CC3)c2)c(F)cc1Br", "score": -0.7551212906837463, "best_so_far": 0.09763296693563461}
+{"call": 43631, "smiles": "Cc1ccccc1C(=O)Nc1cccc(N2CC[NH+](C)CC2)c1", "score": -1.1487826108932495, "best_so_far": 0.09763296693563461}
+{"call": 43632, "smiles": "CC(=O)N1CCCC[C@@H]1CC(=O)Nc1ccc(F)cc1", "score": -1.35232675075531, "best_so_far": 0.09763296693563461}
+{"call": 43633, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9905568361282349, "best_so_far": 0.09763296693563461}
+{"call": 43634, "smiles": "COC(=O)c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)nn1", "score": -0.8043802380561829, "best_so_far": 0.09763296693563461}
+{"call": 43635, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4238518476486206, "best_so_far": 0.09763296693563461}
+{"call": 43636, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1984503269195557, "best_so_far": 0.09763296693563461}
+{"call": 43637, "smiles": "O=C(Cc1ccc(F)cc1)NC[C@H](O)c1ccc(Br)cc1", "score": -1.2755792140960693, "best_so_far": 0.09763296693563461}
+{"call": 43638, "smiles": "O=S(=O)(Cc1ccccc1)Nc1ccc(C2CC2)cc1", "score": -1.573407530784607, "best_so_far": 0.09763296693563461}
+{"call": 43639, "smiles": "CC(C)C(N)(C(=O)NCc1ccc(F)cc1)C1CC1", "score": -1.2085487842559814, "best_so_far": 0.09763296693563461}
+{"call": 43640, "smiles": "O=C(Nc1ccc(C2CC2)cc1)c1ccc2c(c1)CCO2", "score": -1.3145798444747925, "best_so_far": 0.09763296693563461}
+{"call": 43641, "smiles": "C[C@H](NC1CC1)C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.134829044342041, "best_so_far": 0.09763296693563461}
+{"call": 43642, "smiles": "CCCc1csc(N2CCN(C(=O)c3ccc(N)cc3)CC2)n1", "score": -0.9667593240737915, "best_so_far": 0.09763296693563461}
+{"call": 43643, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Br)s2)CC1", "score": -0.9621807932853699, "best_so_far": 0.09763296693563461}
+{"call": 43644, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "score": -1.216740369796753, "best_so_far": 0.09763296693563461}
+{"call": 43645, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "score": -1.219759225845337, "best_so_far": 0.09763296693563461}
+{"call": 43646, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0778095722198486, "best_so_far": 0.09763296693563461}
+{"call": 43647, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0919841527938843, "best_so_far": 0.09763296693563461}
+{"call": 43648, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@H](c3ccccc3)C2)c(Cl)c1", "score": -0.9537071585655212, "best_so_far": 0.09763296693563461}
+{"call": 43649, "smiles": "Cc1ccc(CC(=O)NC[C@H](O)Cc2ccccc2)cc1", "score": -1.5916814804077148, "best_so_far": 0.09763296693563461}
+{"call": 43650, "smiles": "O=C(Nc1n[nH]c2ccccc12)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7750711441040039, "best_so_far": 0.09763296693563461}
+{"call": 43651, "smiles": "O=C(NC1CCCCCC1)c1ccc(-c2ncc(Cl)cn2)cc1", "score": -0.8813042044639587, "best_so_far": 0.09763296693563461}
+{"call": 43652, "smiles": "[NH3+][C@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3ccccc3F)CC2)C1", "score": -1.0069351196289062, "best_so_far": 0.09763296693563461}
+{"call": 43653, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)nc1", "score": -0.8040359020233154, "best_so_far": 0.09763296693563461}
+{"call": 43654, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2cccc(F)c2)cc1", "score": -0.9945501089096069, "best_so_far": 0.09763296693563461}
+{"call": 43655, "smiles": "Fc1cccc(-c2ccc(NCc3ccc(Cl)cc3)nn2)c1", "score": -0.9274319410324097, "best_so_far": 0.09763296693563461}
+{"call": 43656, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2cccc(Cl)c2)CC1", "score": -0.922850489616394, "best_so_far": 0.09763296693563461}
+{"call": 43657, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2cccc(Br)c2)cn1", "score": -1.0863783359527588, "best_so_far": 0.09763296693563461}
+{"call": 43658, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.106005311012268, "best_so_far": 0.09763296693563461}
+{"call": 43659, "smiles": "CC1(O)CN(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)C1", "score": -1.5202865600585938, "best_so_far": 0.09763296693563461}
+{"call": 43660, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nn2)c(C)c1", "score": -0.9452168345451355, "best_so_far": 0.09763296693563461}
+{"call": 43661, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4845244884490967, "best_so_far": 0.09763296693563461}
+{"call": 43662, "smiles": "Cc1ccc(C(=O)Nc2ccc(C3CCOCC3)cc2)c(N)c1", "score": -1.1206252574920654, "best_so_far": 0.09763296693563461}
+{"call": 43663, "smiles": "C[NH+]1CCC(C(=O)Nc2ccc(N3CCNC3=O)cc2)CC1", "score": -1.2956241369247437, "best_so_far": 0.09763296693563461}
+{"call": 43664, "smiles": "C[C@H]1CCN(C(=O)[C@@H]2CCC[NH+]2Cc2ccc(F)cc2)C1", "score": -1.1484348773956299, "best_so_far": 0.09763296693563461}
+{"call": 43665, "smiles": "C[C@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.062599778175354, "best_so_far": 0.09763296693563461}
+{"call": 43666, "smiles": "O=C(Nc1ccc2nocc2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9068729877471924, "best_so_far": 0.09763296693563461}
+{"call": 43667, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2[nH]1", "score": -0.8644375801086426, "best_so_far": 0.09763296693563461}
+{"call": 43668, "smiles": "Cc1ccc([C@H]2CCC[C@H]2NC(=O)c2cnn(C)c2)cc1", "score": -1.2380788326263428, "best_so_far": 0.09763296693563461}
+{"call": 43669, "smiles": "O=C(Nc1nc2ccccc2o1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9187652468681335, "best_so_far": 0.09763296693563461}
+{"call": 43670, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.105891227722168, "best_so_far": 0.09763296693563461}
+{"call": 43671, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0723292827606201, "best_so_far": 0.09763296693563461}
+{"call": 43672, "smiles": "C[C@H]1CN(C(=O)Nc2ccccc2F)CC[C@H]1c1ccccc1", "score": -1.015116572380066, "best_so_far": 0.09763296693563461}
+{"call": 43673, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Br)c1", "score": -1.044743537902832, "best_so_far": 0.09763296693563461}
+{"call": 43674, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.38810673356056213, "best_so_far": 0.09763296693563461}
+{"call": 43675, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9255752563476562, "best_so_far": 0.09763296693563461}
+{"call": 43676, "smiles": "CC(O)=Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.8323107957839966, "best_so_far": 0.09763296693563461}
+{"call": 43677, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.43142375349998474, "best_so_far": 0.09763296693563461}
+{"call": 43678, "smiles": "CC1(C)CC[C@@H](NC(=O)c2ccc(-n3cccn3)cc2)C1", "score": -1.355573296546936, "best_so_far": 0.09763296693563461}
+{"call": 43679, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.1022893190383911, "best_so_far": 0.09763296693563461}
+{"call": 43680, "smiles": "O=C(Nc1ccc(F)cc1Br)c1ccc(-c2ncccn2)cc1", "score": -0.7401643991470337, "best_so_far": 0.09763296693563461}
+{"call": 43681, "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccc(Cl)cc2Cl)cc1", "score": -0.739070475101471, "best_so_far": 0.09763296693563461}
+{"call": 43682, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Br)c1", "score": -1.0125211477279663, "best_so_far": 0.09763296693563461}
+{"call": 43683, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(O)c1", "score": -1.1534051895141602, "best_so_far": 0.09763296693563461}
+{"call": 43684, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1ccc(O)cc1", "score": -1.1486680507659912, "best_so_far": 0.09763296693563461}
+{"call": 43685, "smiles": "O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2F)CC1", "score": -0.9937276244163513, "best_so_far": 0.09763296693563461}
+{"call": 43686, "smiles": "Fc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "score": -1.1845979690551758, "best_so_far": 0.09763296693563461}
+{"call": 43687, "smiles": "Nc1cccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "score": -1.4539604187011719, "best_so_far": 0.09763296693563461}
+{"call": 43688, "smiles": "Fc1ccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)cc1", "score": -1.2887073755264282, "best_so_far": 0.09763296693563461}
+{"call": 43689, "smiles": "Cc1cccc(CNc2cc(-c3ccc(Br)cc3)ncn2)c1", "score": -0.9834725856781006, "best_so_far": 0.09763296693563461}
+{"call": 43690, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.016324520111084, "best_so_far": 0.09763296693563461}
+{"call": 43691, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9653590321540833, "best_so_far": 0.09763296693563461}
+{"call": 43692, "smiles": "Nc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.0956374406814575, "best_so_far": 0.09763296693563461}
+{"call": 43693, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0399887561798096, "best_so_far": 0.09763296693563461}
+{"call": 43694, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(O)cc1O", "score": -1.1197118759155273, "best_so_far": 0.09763296693563461}
+{"call": 43695, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1427468061447144, "best_so_far": 0.09763296693563461}
+{"call": 43696, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.0967952013015747, "best_so_far": 0.09763296693563461}
+{"call": 43697, "smiles": "Cc1cc(N)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0520164966583252, "best_so_far": 0.09763296693563461}
+{"call": 43698, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.536810040473938, "best_so_far": 0.09763296693563461}
+{"call": 43699, "smiles": "Cc1cnc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2n1", "score": -0.31027287244796753, "best_so_far": 0.09763296693563461}
+{"call": 43700, "smiles": "CC(O)=Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc1", "score": -0.7348906397819519, "best_so_far": 0.09763296693563461}
+{"call": 43701, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1Br)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5019736886024475, "best_so_far": 0.09763296693563461}
+{"call": 43702, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39184945821762085, "best_so_far": 0.09763296693563461}
+{"call": 43703, "smiles": "O=C(c1cccc2cc(Cl)ccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.42266255617141724, "best_so_far": 0.09763296693563461}
+{"call": 43704, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4179812967777252, "best_so_far": 0.09763296693563461}
+{"call": 43705, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7749710083007812, "best_so_far": 0.09763296693563461}
+{"call": 43706, "smiles": "C[C@@H]1C[NH+](C)C[C@H]1NC(=O)c1ccc(-c2nccs2)cc1", "score": -1.033700704574585, "best_so_far": 0.09763296693563461}
+{"call": 43707, "smiles": "O=C(N[C@@H]1CC[NH2+]C1)c1ccc(-c2nc3ccccc3[nH]2)cc1", "score": -1.064903736114502, "best_so_far": 0.09763296693563461}
+{"call": 43708, "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ncc(Cl)cc2Cl)cc1", "score": -0.6049187183380127, "best_so_far": 0.09763296693563461}
+{"call": 43709, "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccc(F)cc2O)cc1", "score": -0.9734805226325989, "best_so_far": 0.09763296693563461}
+{"call": 43710, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ncccn3)cc2)c(F)c1", "score": -0.9001331925392151, "best_so_far": 0.09763296693563461}
+{"call": 43711, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ncccn3)cc2)c(F)c1", "score": -0.9001368880271912, "best_so_far": 0.09763296693563461}
+{"call": 43712, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ncccn3)cc2)c(C)c1", "score": -0.9593409299850464, "best_so_far": 0.09763296693563461}
+{"call": 43713, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ncccn3)cc2)c(C)c1", "score": -0.9593282341957092, "best_so_far": 0.09763296693563461}
+{"call": 43714, "smiles": "Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7470526695251465, "best_so_far": 0.09763296693563461}
+{"call": 43715, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ncccc12", "score": -0.4072253108024597, "best_so_far": 0.09763296693563461}
+{"call": 43716, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8316417932510376, "best_so_far": 0.09763296693563461}
+{"call": 43717, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ncccc12", "score": -0.4050280749797821, "best_so_far": 0.09763296693563461}
+{"call": 43718, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "score": -1.0755826234817505, "best_so_far": 0.09763296693563461}
+{"call": 43719, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8574941158294678, "best_so_far": 0.09763296693563461}
+{"call": 43720, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9942436218261719, "best_so_far": 0.09763296693563461}
+{"call": 43721, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9947609901428223, "best_so_far": 0.09763296693563461}
+{"call": 43722, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]cnc2c1", "score": -0.8444446325302124, "best_so_far": 0.09763296693563461}
+{"call": 43723, "smiles": "O=C(Nc1cccc2nc[nH]c12)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7886611819267273, "best_so_far": 0.09763296693563461}
+{"call": 43724, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2[nH]1", "score": -0.8649870157241821, "best_so_far": 0.09763296693563461}
+{"call": 43725, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1csc2ccccc12", "score": -0.90590900182724, "best_so_far": 0.09763296693563461}
+{"call": 43726, "smiles": "O=C(Nc1cccc2nsnc12)c1ccc(-c2nn[n-]n2)cc1", "score": -0.6073015928268433, "best_so_far": 0.09763296693563461}
+{"call": 43727, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "score": -1.0761982202529907, "best_so_far": 0.09763296693563461}
+{"call": 43728, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "score": -1.0761817693710327, "best_so_far": 0.09763296693563461}
+{"call": 43729, "smiles": "O=C(Nc1nc2ccccc2[nH]1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7973876595497131, "best_so_far": 0.09763296693563461}
+{"call": 43730, "smiles": "CC1CC[NH+](CCC(=O)NCc2ccc(F)cc2Cl)CC1", "score": -1.0469233989715576, "best_so_far": 0.09763296693563461}
+{"call": 43731, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H]1CC[NH2+]C[C@H]1c1ccccc1", "score": -1.0660433769226074, "best_so_far": 0.09763296693563461}
+{"call": 43732, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccc(O)cc2)cc1", "score": -1.1768035888671875, "best_so_far": 0.09763296693563461}
+{"call": 43733, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.4646005630493164, "best_so_far": 0.09763296693563461}
+{"call": 43734, "smiles": "c1cc2c(cc1CSc1nnc(C3CCCCC3)o1)OCO2", "score": -1.177799940109253, "best_so_far": 0.09763296693563461}
+{"call": 43735, "smiles": "Cn1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)n1", "score": -1.1050982475280762, "best_so_far": 0.09763296693563461}
+{"call": 43736, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(F)ccc1Cl", "score": -0.9695773720741272, "best_so_far": 0.09763296693563461}
+{"call": 43737, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@H]2c2ccccc2)c(C)c1", "score": -1.351915955543518, "best_so_far": 0.09763296693563461}
+{"call": 43738, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.095846176147461, "best_so_far": 0.09763296693563461}
+{"call": 43739, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.8728734254837036, "best_so_far": 0.09763296693563461}
+{"call": 43740, "smiles": "CCC(C)C(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1", "score": -1.3436771631240845, "best_so_far": 0.09763296693563461}
+{"call": 43741, "smiles": "C[C@]1(O)CCN(C(=O)NCc2ccc(Cl)c(Br)c2)C1", "score": -1.0994524955749512, "best_so_far": 0.09763296693563461}
+{"call": 43742, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1566110849380493, "best_so_far": 0.09763296693563461}
+{"call": 43743, "smiles": "NC(=O)c1ccn(-c2ccc(F)cc2)n1", "score": -1.516229510307312, "best_so_far": 0.09763296693563461}
+{"call": 43744, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cn1", "score": -0.878433108329773, "best_so_far": 0.09763296693563461}
+{"call": 43745, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9670589566230774, "best_so_far": 0.09763296693563461}
+{"call": 43746, "smiles": "Cc1cc(N)ccc1C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.280577540397644, "best_so_far": 0.09763296693563461}
+{"call": 43747, "smiles": "N#CCc1ccc(CNC(=O)c2ccccn2)cc1", "score": -1.5922763347625732, "best_so_far": 0.09763296693563461}
+{"call": 43748, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7951645255088806, "best_so_far": 0.09763296693563461}
+{"call": 43749, "smiles": "C[NH+]1CC[C@H](C(=O)Nc2ccnn2-c2ccc(F)cc2)C1", "score": -1.1404314041137695, "best_so_far": 0.09763296693563461}
+{"call": 43750, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.071337342262268, "best_so_far": 0.09763296693563461}
+{"call": 43751, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9114656448364258, "best_so_far": 0.09763296693563461}
+{"call": 43752, "smiles": "O=C(c1ccc(Br)cc1)N1CCCN(Cc2ccccc2)CC1", "score": -1.2304242849349976, "best_so_far": 0.09763296693563461}
+{"call": 43753, "smiles": "O=C(N[C@H]1CCC[C@@H]([NH+]2CCCCC2)C1)c1ccc(F)cc1F", "score": -0.8667861223220825, "best_so_far": 0.09763296693563461}
+{"call": 43754, "smiles": "Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(Cl)cc1Cl", "score": -0.5653219819068909, "best_so_far": 0.09763296693563461}
+{"call": 43755, "smiles": "CC(C)(F)CC(=O)N1CCC(OCc2ccccc2)CC1", "score": -1.537703514099121, "best_so_far": 0.09763296693563461}
+{"call": 43756, "smiles": "C[C@@](O)(CNC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "score": -1.4958096742630005, "best_so_far": 0.09763296693563461}
+{"call": 43757, "smiles": "CCCCCCCCCCc1ccc(NC(=O)c2ccccc2)cc1", "score": -1.4969124794006348, "best_so_far": 0.09763296693563461}
+{"call": 43758, "smiles": "CC1CCCN(C(=O)COC(=O)c2ccc(C#N)cc2)C1", "score": -1.3293564319610596, "best_so_far": 0.09763296693563461}
+{"call": 43759, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(Cl)cc1", "score": -0.9758055210113525, "best_so_far": 0.09763296693563461}
+{"call": 43760, "smiles": "Cc1nc(C)c(-c2cccc(F)c2)cc1C(=O)OC(C)C", "score": -0.7020515203475952, "best_so_far": 0.09763296693563461}
+{"call": 43761, "smiles": "COc1ccc(CNC(=O)c2cc(Cl)cs2)cc1", "score": -1.4861857891082764, "best_so_far": 0.09763296693563461}
+{"call": 43762, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0436787605285645, "best_so_far": 0.09763296693563461}
+{"call": 43763, "smiles": "O=C(N[C@@H]1CCN(c2cccc(Cl)c2)C1=O)c1ccccc1", "score": -1.078224778175354, "best_so_far": 0.09763296693563461}
+{"call": 43764, "smiles": "CC(=O)N1CCC(NC(=O)N2CCCC(C)(C)C2)CC1", "score": -1.2582257986068726, "best_so_far": 0.09763296693563461}
+{"call": 43765, "smiles": "Cc1ccc(O)c(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "score": -1.1105130910873413, "best_so_far": 0.09763296693563461}
+{"call": 43766, "smiles": "CC(C)N1C(=O)CCC1=O", "score": -1.852216124534607, "best_so_far": 0.09763296693563461}
+{"call": 43767, "smiles": "CC(NC(=O)CCc1ccc(Cl)cc1)c1cccc(Cl)c1", "score": -1.1110174655914307, "best_so_far": 0.09763296693563461}
+{"call": 43768, "smiles": "Cc1cccc(C[NH+]2CCC(c3noc(C(C)C)n3)CC2)c1", "score": -1.0388299226760864, "best_so_far": 0.09763296693563461}
+{"call": 43769, "smiles": "CC(C)c1noc(-c2cccc(Oc3ccc(F)cn3)c2)n1", "score": -0.9543455243110657, "best_so_far": 0.09763296693563461}
+{"call": 43770, "smiles": "Nc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.083663821220398, "best_so_far": 0.09763296693563461}
+{"call": 43771, "smiles": "CCN1CCN(C(=O)N2CCN(c3ccc(C)cc3)CC2)CC1", "score": -1.0570913553237915, "best_so_far": 0.09763296693563461}
+{"call": 43772, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1636146306991577, "best_so_far": 0.09763296693563461}
+{"call": 43773, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1140435934066772, "best_so_far": 0.09763296693563461}
+{"call": 43774, "smiles": "Cc1cc(NC(=O)c2ccc(F)cn2)n(C2CCCC2)n1", "score": -0.9151149988174438, "best_so_far": 0.09763296693563461}
+{"call": 43775, "smiles": "O=C(NC1CC(F)(F)C1)N1CCCC[C@@H]1c1ccccc1", "score": -1.1643205881118774, "best_so_far": 0.09763296693563461}
+{"call": 43776, "smiles": "Cc1cc(C(=O)NC2CCCC2)n(-c2ccc(Br)cc2)n1", "score": -0.888679027557373, "best_so_far": 0.09763296693563461}
+{"call": 43777, "smiles": "Cc1cccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1Cl", "score": -0.838805615901947, "best_so_far": 0.09763296693563461}
+{"call": 43778, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.1364762783050537, "best_so_far": 0.09763296693563461}
+{"call": 43779, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Br)CC1", "score": -0.9009520411491394, "best_so_far": 0.09763296693563461}
+{"call": 43780, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9761961698532104, "best_so_far": 0.09763296693563461}
+{"call": 43781, "smiles": "Cc1ccc(O[C@H](C)C(=O)N2CC[NH+](C(C)C)CC2)cc1", "score": -1.2806274890899658, "best_so_far": 0.09763296693563461}
+{"call": 43782, "smiles": "[NH2+]c1cccnc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.006878137588501, "best_so_far": 0.09763296693563461}
+{"call": 43783, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.8456097841262817, "best_so_far": 0.09763296693563461}
+{"call": 43784, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CC[C@](O)(c2ccc(F)cc2)C1", "score": -1.044830083847046, "best_so_far": 0.09763296693563461}
+{"call": 43785, "smiles": "Cc1nc(C)c(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)s1", "score": -0.6209921836853027, "best_so_far": 0.09763296693563461}
+{"call": 43786, "smiles": "Cn1nc(-c2ccccc2)cc1C(=O)Nc1ccc(N)cc1O", "score": -0.8544923067092896, "best_so_far": 0.09763296693563461}
+{"call": 43787, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.207037329673767, "best_so_far": 0.09763296693563461}
+{"call": 43788, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.0928622484207153, "best_so_far": 0.09763296693563461}
+{"call": 43789, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.2018089294433594, "best_so_far": 0.09763296693563461}
+{"call": 43790, "smiles": "O=C(C[C@@H]1CCOc2ccccc21)N1CCN(C(=O)c2ccccc2)CC1", "score": -0.9194214344024658, "best_so_far": 0.09763296693563461}
+{"call": 43791, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.27697521448135376, "best_so_far": 0.09763296693563461}
+{"call": 43792, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -0.9643198847770691, "best_so_far": 0.09763296693563461}
+{"call": 43793, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0547261238098145, "best_so_far": 0.09763296693563461}
+{"call": 43794, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc4ccccc4nc3C)CC2)cc1", "score": -0.6043928265571594, "best_so_far": 0.09763296693563461}
+{"call": 43795, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2082947492599487, "best_so_far": 0.09763296693563461}
+{"call": 43796, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cc1", "score": -1.1371229887008667, "best_so_far": 0.09763296693563461}
+{"call": 43797, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.1965841054916382, "best_so_far": 0.09763296693563461}
+{"call": 43798, "smiles": "Nc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3Cl)C2)cc1", "score": -0.9275691509246826, "best_so_far": 0.09763296693563461}
+{"call": 43799, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cn1", "score": -0.9954751133918762, "best_so_far": 0.09763296693563461}
+{"call": 43800, "smiles": "O=C(c1ccc([O-])cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -1.047471284866333, "best_so_far": 0.09763296693563461}
+{"call": 43801, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8252936005592346, "best_so_far": 0.09763296693563461}
+{"call": 43802, "smiles": "Cc1sccc1C(=O)N1CCN(C[C@H](C)[NH+]2CCCCC2)CC1", "score": -0.9865400791168213, "best_so_far": 0.09763296693563461}
+{"call": 43803, "smiles": "Cc1cccc(C(=O)N2CCC(OC3CCCCC3)CC2)c1Br", "score": -0.934399425983429, "best_so_far": 0.09763296693563461}
+{"call": 43804, "smiles": "Cc1occc1C(=O)N1CCN(C(C)CC2CCCCC2)CC1", "score": -1.1047509908676147, "best_so_far": 0.09763296693563461}
+{"call": 43805, "smiles": "Cc1cccc(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c1C", "score": -1.0065853595733643, "best_so_far": 0.09763296693563461}
+{"call": 43806, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCO[C@H](c2ccc(Br)cc2)C1", "score": -1.0167790651321411, "best_so_far": 0.09763296693563461}
+{"call": 43807, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1192729473114014, "best_so_far": 0.09763296693563461}
+{"call": 43808, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.183613657951355, "best_so_far": 0.09763296693563461}
+{"call": 43809, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.106163501739502, "best_so_far": 0.09763296693563461}
+{"call": 43810, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0783847570419312, "best_so_far": 0.09763296693563461}
+{"call": 43811, "smiles": "C[NH+]1CCCN(C(=O)N[C@H]2CCC[C@H](c3ccccc3)C2)CC1", "score": -1.316429853439331, "best_so_far": 0.09763296693563461}
+{"call": 43812, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8670079708099365, "best_so_far": 0.09763296693563461}
+{"call": 43813, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2F)cc1", "score": -1.0487178564071655, "best_so_far": 0.09763296693563461}
+{"call": 43814, "smiles": "Cc1cc(C(=O)N[C@H]2CC[NH+](C3CCCC3)C2)ccc1N", "score": -1.0786415338516235, "best_so_far": 0.09763296693563461}
+{"call": 43815, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1ccc(C2CCCC2)cc1", "score": -1.1889147758483887, "best_so_far": 0.09763296693563461}
+{"call": 43816, "smiles": "O=C(NC1CCC(F)(F)C1)c1ccc(C2CCCC2)cc1", "score": -1.288318395614624, "best_so_far": 0.09763296693563461}
+{"call": 43817, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1ccc(C2CCCC2)cc1", "score": -1.1864523887634277, "best_so_far": 0.09763296693563461}
+{"call": 43818, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9236041903495789, "best_so_far": 0.09763296693563461}
+{"call": 43819, "smiles": "O=C(Nc1ccc(I)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.8708602786064148, "best_so_far": 0.09763296693563461}
+{"call": 43820, "smiles": "O=C(Nc1ccc(O)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.2728657722473145, "best_so_far": 0.09763296693563461}
+{"call": 43821, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -0.9004266858100891, "best_so_far": 0.09763296693563461}
+{"call": 43822, "smiles": "Cc1cc(NC(=O)c2cccc(N)c2)n(C2CCCC2)n1", "score": -1.0459070205688477, "best_so_far": 0.09763296693563461}
+{"call": 43823, "smiles": "Cc1cc(NC(=O)c2ccc(Br)cc2)n(C2CCCC2)n1", "score": -0.920756995677948, "best_so_far": 0.09763296693563461}
+{"call": 43824, "smiles": "O=C(N[C@H]1CCO[C@@H]1C1CCCC1)c1ccc(F)c(F)c1", "score": -1.0501073598861694, "best_so_far": 0.09763296693563461}
+{"call": 43825, "smiles": "Cc1cc(NC(=O)c2ccc(N)cc2)n(C2CCCC2)n1", "score": -1.0486457347869873, "best_so_far": 0.09763296693563461}
+{"call": 43826, "smiles": "Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1", "score": -0.6972209811210632, "best_so_far": 0.09763296693563461}
+{"call": 43827, "smiles": "Cc1cc(F)cc(Cl)c1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45704516768455505, "best_so_far": 0.09763296693563461}
+{"call": 43828, "smiles": "CN=C(O)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -0.9485414624214172, "best_so_far": 0.09763296693563461}
+{"call": 43829, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.450747013092041, "best_so_far": 0.09763296693563461}
+{"call": 43830, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2O)CC1", "score": -1.1322544813156128, "best_so_far": 0.09763296693563461}
+{"call": 43831, "smiles": "O=C(Nc1ccc(F)nc1)C1CCN(c2ccccc2Cl)CC1", "score": -0.8024628162384033, "best_so_far": 0.09763296693563461}
+{"call": 43832, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cc1", "score": -1.0369817018508911, "best_so_far": 0.09763296693563461}
+{"call": 43833, "smiles": "Cc1cnc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cn1", "score": -0.7711935043334961, "best_so_far": 0.09763296693563461}
+{"call": 43834, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9689089059829712, "best_so_far": 0.09763296693563461}
+{"call": 43835, "smiles": "Cc1ccc(S)cc1NC(=O)N1CCO[C@@H](c2ccccc2)C1", "score": -1.1877578496932983, "best_so_far": 0.09763296693563461}
+{"call": 43836, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.106833577156067, "best_so_far": 0.09763296693563461}
+{"call": 43837, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8313256502151489, "best_so_far": 0.09763296693563461}
+{"call": 43838, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9899517893791199, "best_so_far": 0.09763296693563461}
+{"call": 43839, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3I)CC2)cc1", "score": -1.0247329473495483, "best_so_far": 0.09763296693563461}
+{"call": 43840, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565139055252075, "best_so_far": 0.09763296693563461}
+{"call": 43841, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9231235980987549, "best_so_far": 0.09763296693563461}
+{"call": 43842, "smiles": "O=C(Nc1ccccc1F)N1CCOC[C@@H]1c1ccc(F)cc1", "score": -1.0644071102142334, "best_so_far": 0.09763296693563461}
+{"call": 43843, "smiles": "O=C(Nc1ccccc1Cl)N1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.8145071864128113, "best_so_far": 0.09763296693563461}
+{"call": 43844, "smiles": "O=C(Nc1ccccc1Br)N1CC[NH2+]C[C@H]1c1ccc(F)cc1", "score": -0.8372470736503601, "best_so_far": 0.09763296693563461}
+{"call": 43845, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@@H]1c1ccc(Cl)cc1)c1ccccc1Cl", "score": -0.7570857405662537, "best_so_far": 0.09763296693563461}
+{"call": 43846, "smiles": "Cc1cc(NC(=O)c2ccc(F)cc2)n(C2CCCC2)n1", "score": -1.0230962038040161, "best_so_far": 0.09763296693563461}
+{"call": 43847, "smiles": "Cn1cc(NC(=O)c2ccc(Cl)cc2)c(C2CCCC2)n1", "score": -0.934938907623291, "best_so_far": 0.09763296693563461}
+{"call": 43848, "smiles": "Cn1cc(NC(=O)c2ccc(F)cc2)c(C2CCCC2)n1", "score": -1.0067896842956543, "best_so_far": 0.09763296693563461}
+{"call": 43849, "smiles": "Cc1ccc(C(=O)Nc2cn(C)nc2C2CCCC2)cc1", "score": -1.077742338180542, "best_so_far": 0.09763296693563461}
+{"call": 43850, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210188984870911, "best_so_far": 0.09763296693563461}
+{"call": 43851, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -1.1070919036865234, "best_so_far": 0.09763296693563461}
+{"call": 43852, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9787824749946594, "best_so_far": 0.09763296693563461}
+{"call": 43853, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9312559366226196, "best_so_far": 0.09763296693563461}
+{"call": 43854, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3Cl)C2)cn1", "score": -0.8590007424354553, "best_so_far": 0.09763296693563461}
+{"call": 43855, "smiles": "O=C(Nc1ccc(Cl)nc1)[C@@H]1CCCN(c2ccccc2O)C1", "score": -0.9122553467750549, "best_so_far": 0.09763296693563461}
+{"call": 43856, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(c2ccccc2Cl)C1", "score": -0.8376604318618774, "best_so_far": 0.09763296693563461}
+{"call": 43857, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2ccccc2Cl)C1", "score": -0.8989969491958618, "best_so_far": 0.09763296693563461}
+{"call": 43858, "smiles": "CC1CN(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.2284969091415405, "best_so_far": 0.09763296693563461}
+{"call": 43859, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.0179588794708252, "best_so_far": 0.09763296693563461}
+{"call": 43860, "smiles": "Cc1nc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)co1", "score": -1.1948822736740112, "best_so_far": 0.09763296693563461}
+{"call": 43861, "smiles": "Cc1cccc([C@H]2OCC[C@@H]2NC(=O)c2cc(C)on2)c1", "score": -1.3029028177261353, "best_so_far": 0.09763296693563461}
+{"call": 43862, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(c2ccccc2Cl)C1", "score": -0.9004350304603577, "best_so_far": 0.09763296693563461}
+{"call": 43863, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700103044509888, "best_so_far": 0.09763296693563461}
+{"call": 43864, "smiles": "O=C(NCc1ccc2[nH]ccc2c1)N1CCc2ccccc2C1", "score": -1.0341243743896484, "best_so_far": 0.09763296693563461}
+{"call": 43865, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.3424021005630493, "best_so_far": 0.09763296693563461}
+{"call": 43866, "smiles": "CC(C)(C)c1cccc(C(=O)Nc2ccc(F)cc2Cl)c1", "score": -0.8200734257698059, "best_so_far": 0.09763296693563461}
+{"call": 43867, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2194187641143799, "best_so_far": 0.09763296693563461}
+{"call": 43868, "smiles": "O=C(Nc1ccc(Br)nc1)N1CCC(CC(F)(F)F)CC1", "score": -0.8527519106864929, "best_so_far": 0.09763296693563461}
+{"call": 43869, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc[nH]2)CC1", "score": -1.1287332773208618, "best_so_far": 0.09763296693563461}
+{"call": 43870, "smiles": "O=C(NC[C@@H]1CCCCO1)Nc1cccc(I)c1", "score": -1.5261977910995483, "best_so_far": 0.09763296693563461}
+{"call": 43871, "smiles": "C[NH+]1CCCN(C(=O)c2ccccc2Nc2ccccc2)CC1", "score": -1.3400284051895142, "best_so_far": 0.09763296693563461}
+{"call": 43872, "smiles": "Cn1cc(NC(=O)[C@@H]2CCN(c3ccc(Br)cc3)C2)cn1", "score": -1.1295700073242188, "best_so_far": 0.09763296693563461}
+{"call": 43873, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.8592415452003479, "best_so_far": 0.09763296693563461}
+{"call": 43874, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9758777618408203, "best_so_far": 0.09763296693563461}
+{"call": 43875, "smiles": "CC1CN(Cc2ccc([N+](=O)[O-])c(Br)c2)CCN1c1ccccc1", "score": -0.8222004771232605, "best_so_far": 0.09763296693563461}
+{"call": 43876, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2799222469329834, "best_so_far": 0.09763296693563461}
+{"call": 43877, "smiles": "O=S(=O)(CCNCC1CCCCC1)c1ccc(F)cc1", "score": -1.5613410472869873, "best_so_far": 0.09763296693563461}
+{"call": 43878, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)o1", "score": -0.8366338610649109, "best_so_far": 0.09763296693563461}
+{"call": 43879, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.343385100364685, "best_so_far": 0.09763296693563461}
+{"call": 43880, "smiles": "CCC1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO1", "score": -1.2907456159591675, "best_so_far": 0.09763296693563461}
+{"call": 43881, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CCC(c2ccccc2)CC1", "score": -0.8959684371948242, "best_so_far": 0.09763296693563461}
+{"call": 43882, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.5312172174453735, "best_so_far": 0.09763296693563461}
+{"call": 43883, "smiles": "O=C(Nc1ccccc1O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -1.0063084363937378, "best_so_far": 0.09763296693563461}
+{"call": 43884, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1", "score": -0.9381327033042908, "best_so_far": 0.09763296693563461}
+{"call": 43885, "smiles": "Cc1ncccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8454605340957642, "best_so_far": 0.09763296693563461}
+{"call": 43886, "smiles": "O=C(NC[C@@H](O)c1ccc(F)cc1)c1ccc(F)c(F)c1", "score": -1.0242319107055664, "best_so_far": 0.09763296693563461}
+{"call": 43887, "smiles": "COc1ccc(CNC(=O)c2cc(Br)co2)cc1", "score": -1.528584361076355, "best_so_far": 0.09763296693563461}
+{"call": 43888, "smiles": "Cc1cc[nH]c1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.0403400659561157, "best_so_far": 0.09763296693563461}
+{"call": 43889, "smiles": "Cc1ccc(NC2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.296879529953003, "best_so_far": 0.09763296693563461}
+{"call": 43890, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2Br)CC1", "score": -0.9567275047302246, "best_so_far": 0.09763296693563461}
+{"call": 43891, "smiles": "Cc1cc(Cl)ccc1N1CCN(C(=O)OC(C)(C)C)CC1", "score": -1.1413182020187378, "best_so_far": 0.09763296693563461}
+{"call": 43892, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2Cl)CC1", "score": -0.8869541883468628, "best_so_far": 0.09763296693563461}
+{"call": 43893, "smiles": "C[NH+]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1cccc(Br)c1", "score": -1.0435936450958252, "best_so_far": 0.09763296693563461}
+{"call": 43894, "smiles": "O=C(NC[C@@H](O)Cc1ccccc1)c1ccc(Br)c(O)c1", "score": -1.3536790609359741, "best_so_far": 0.09763296693563461}
+{"call": 43895, "smiles": "O=S(=O)(NCCOc1ccc(F)cc1)c1cccnc1", "score": -1.5776690244674683, "best_so_far": 0.09763296693563461}
+{"call": 43896, "smiles": "Cc1cc(NCc2ccc(Br)cc2)nc(-c2ccccc2)n1", "score": -1.050103783607483, "best_so_far": 0.09763296693563461}
+{"call": 43897, "smiles": "Cc1ccc(COc2cc(N)ccc2-c2ccccc2)cc1", "score": -1.323379397392273, "best_so_far": 0.09763296693563461}
+{"call": 43898, "smiles": "CC1CCC(N=C(O)N2CCC[C@@H](NC(=O)c3cccnc3)C2)CC1", "score": -1.0555720329284668, "best_so_far": 0.09763296693563461}
+{"call": 43899, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9653638005256653, "best_so_far": 0.09763296693563461}
+{"call": 43900, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.3801257610321045, "best_so_far": 0.09763296693563461}
+{"call": 43901, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "score": -0.8449467420578003, "best_so_far": 0.09763296693563461}
+{"call": 43902, "smiles": "O=C(NCCCc1ccccc1)N1CCOC2(CCOCC2)C1", "score": -1.597198486328125, "best_so_far": 0.09763296693563461}
+{"call": 43903, "smiles": "O=C(c1ccccn1)N1CCC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.1187933683395386, "best_so_far": 0.09763296693563461}
+{"call": 43904, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3N)CC2)cc1", "score": -1.0595431327819824, "best_so_far": 0.09763296693563461}
+{"call": 43905, "smiles": "Nc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0452812910079956, "best_so_far": 0.09763296693563461}
+{"call": 43906, "smiles": "CCCCC(=O)N1CCC[C@@H](C(=O)Nc2ccc(O)cc2)C1", "score": -1.409377932548523, "best_so_far": 0.09763296693563461}
+{"call": 43907, "smiles": "O=CNCc1ccccc1", "score": -2.014540195465088, "best_so_far": 0.09763296693563461}
+{"call": 43908, "smiles": "CCOc1ccc(NC(=O)[C@H]2CCC[C@H]2[NH3+])cc1", "score": -1.594592571258545, "best_so_far": 0.09763296693563461}
+{"call": 43909, "smiles": "CC(C)(O)C[C@H]1CCCN(C(=O)Nc2ccc(Cl)cn2)C1", "score": -1.231460690498352, "best_so_far": 0.09763296693563461}
+{"call": 43910, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874194264411926, "best_so_far": 0.09763296693563461}
+{"call": 43911, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2)c(O)c1", "score": -1.1319689750671387, "best_so_far": 0.09763296693563461}
+{"call": 43912, "smiles": "Cc1ccc(O)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -1.1420488357543945, "best_so_far": 0.09763296693563461}
+{"call": 43913, "smiles": "C[C@@H]1CCC[C@H](NC(=O)N2CCCC[C@H]2c2ccc(F)cc2)C1", "score": -1.0738937854766846, "best_so_far": 0.09763296693563461}
+{"call": 43914, "smiles": "O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)OCCO2", "score": -1.2438353300094604, "best_so_far": 0.09763296693563461}
+{"call": 43915, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.0945491790771484, "best_so_far": 0.09763296693563461}
+{"call": 43916, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172417521476746, "best_so_far": 0.09763296693563461}
+{"call": 43917, "smiles": "O=C1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.5242549180984497, "best_so_far": 0.09763296693563461}
+{"call": 43918, "smiles": "Cc1ccc(C(=O)N2CCC(Nc3ccccc3C)CC2)cc1", "score": -1.2333678007125854, "best_so_far": 0.09763296693563461}
+{"call": 43919, "smiles": "C[C@H]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.8804733753204346, "best_so_far": 0.09763296693563461}
+{"call": 43920, "smiles": "Cc1ccccc1N1CC[C@@H](NC(=O)C2CCCCC2)C1=O", "score": -1.1834949254989624, "best_so_far": 0.09763296693563461}
+{"call": 43921, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.0224136114120483, "best_so_far": 0.09763296693563461}
+{"call": 43922, "smiles": "O=C(NCc1ccc(Br)cn1)c1cc2ccc(F)cc2o1", "score": -0.9000958204269409, "best_so_far": 0.09763296693563461}
+{"call": 43923, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2[nH]1", "score": -0.9398781657218933, "best_so_far": 0.09763296693563461}
+{"call": 43924, "smiles": "Cc1ccc(C(=O)NCc2nc3cc(Cl)ccc3o2)cc1", "score": -0.9789595603942871, "best_so_far": 0.09763296693563461}
+{"call": 43925, "smiles": "CC(=O)N1CCC[C@H](NC(=O)c2ccc(O)c(F)c2)C1", "score": -1.1178241968154907, "best_so_far": 0.09763296693563461}
+{"call": 43926, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCO[C@@H](c2cccc(F)c2)C1", "score": -1.1077566146850586, "best_so_far": 0.09763296693563461}
+{"call": 43927, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCO[C@@H](c2cccc(Cl)c2)C1", "score": -1.029110312461853, "best_so_far": 0.09763296693563461}
+{"call": 43928, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8650097250938416, "best_so_far": 0.09763296693563461}
+{"call": 43929, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCN(c2cccc(Cl)c2)C1", "score": -0.9118232131004333, "best_so_far": 0.09763296693563461}
+{"call": 43930, "smiles": "CCCC(C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1", "score": -1.5721206665039062, "best_so_far": 0.09763296693563461}
+{"call": 43931, "smiles": "Cc1cc(Cl)ccc1N1CCN(C(=O)OC(C)(C)C)CC1", "score": -1.061711311340332, "best_so_far": 0.09763296693563461}
+{"call": 43932, "smiles": "Cc1cccc(N=C(O)C2CCCN(C(=O)OC(C)(C)C)C2)c1", "score": -1.271946668624878, "best_so_far": 0.09763296693563461}
+{"call": 43933, "smiles": "CC(C)(C)OC(=O)N1CCC(C(O)=Nc2ccc(F)cc2)CC1", "score": -1.2021048069000244, "best_so_far": 0.09763296693563461}
+{"call": 43934, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8479130864143372, "best_so_far": 0.09763296693563461}
+{"call": 43935, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2759509086608887, "best_so_far": 0.09763296693563461}
+{"call": 43936, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0561574697494507, "best_so_far": 0.09763296693563461}
+{"call": 43937, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060190200805664, "best_so_far": 0.09763296693563461}
+{"call": 43938, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(Br)c1", "score": -0.8733448386192322, "best_so_far": 0.09763296693563461}
+{"call": 43939, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2Cl)CC1", "score": -1.0108332633972168, "best_so_far": 0.09763296693563461}
+{"call": 43940, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ncc(Cl)cc2Br)CC1", "score": -0.7657797932624817, "best_so_far": 0.09763296693563461}
+{"call": 43941, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.9917113184928894, "best_so_far": 0.09763296693563461}
+{"call": 43942, "smiles": "Nc1cccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.1500710248947144, "best_so_far": 0.09763296693563461}
+{"call": 43943, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0040453672409058, "best_so_far": 0.09763296693563461}
+{"call": 43944, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.1145099401474, "best_so_far": 0.09763296693563461}
+{"call": 43945, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.0746045112609863, "best_so_far": 0.09763296693563461}
+{"call": 43946, "smiles": "Cn1cnc2ccc(C(=O)NCc3ccc(F)cc3)cc21", "score": -1.0157890319824219, "best_so_far": 0.09763296693563461}
+{"call": 43947, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8961350917816162, "best_so_far": 0.09763296693563461}
+{"call": 43948, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9755894541740417, "best_so_far": 0.09763296693563461}
+{"call": 43949, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccc(Br)cc1)c1ccccc1O", "score": -1.0326558351516724, "best_so_far": 0.09763296693563461}
+{"call": 43950, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.7246365547180176, "best_so_far": 0.09763296693563461}
+{"call": 43951, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(O)c1", "score": -1.1130609512329102, "best_so_far": 0.09763296693563461}
+{"call": 43952, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(F)c1", "score": -0.9213154315948486, "best_so_far": 0.09763296693563461}
+{"call": 43953, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(F)ccc1Cl", "score": -0.9561671018600464, "best_so_far": 0.09763296693563461}
+{"call": 43954, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.0990502834320068, "best_so_far": 0.09763296693563461}
+{"call": 43955, "smiles": "O=C(Nc1cc(O)ccc1F)c1ccc(N2CCCCC2)cc1", "score": -1.1445262432098389, "best_so_far": 0.09763296693563461}
+{"call": 43956, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccc(N3CCCCC3)cc2)c1", "score": -1.0328896045684814, "best_so_far": 0.09763296693563461}
+{"call": 43957, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(C)c1", "score": -0.9608782529830933, "best_so_far": 0.09763296693563461}
+{"call": 43958, "smiles": "CC(Br)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1", "score": -1.2819314002990723, "best_so_far": 0.09763296693563461}
+{"call": 43959, "smiles": "CCC(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1", "score": -1.537710189819336, "best_so_far": 0.09763296693563461}
+{"call": 43960, "smiles": "Cc1ccc(Br)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1", "score": -1.0074968338012695, "best_so_far": 0.09763296693563461}
+{"call": 43961, "smiles": "CCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1", "score": -1.5553745031356812, "best_so_far": 0.09763296693563461}
+{"call": 43962, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Br)c1", "score": -1.0103288888931274, "best_so_far": 0.09763296693563461}
+{"call": 43963, "smiles": "Cc1cccc(C(=O)NC2CC(c3ccc(F)cc3)C2)c1", "score": -1.3052059412002563, "best_so_far": 0.09763296693563461}
+{"call": 43964, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -0.9993025064468384, "best_so_far": 0.09763296693563461}
+{"call": 43965, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.2204334735870361, "best_so_far": 0.09763296693563461}
+{"call": 43966, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCO[C@@H](c2cccc(F)c2)C1", "score": -1.1082110404968262, "best_so_far": 0.09763296693563461}
+{"call": 43967, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.9174540638923645, "best_so_far": 0.09763296693563461}
+{"call": 43968, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8754183650016785, "best_so_far": 0.09763296693563461}
+{"call": 43969, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2cccc(Br)c2)CC1", "score": -0.8684386014938354, "best_so_far": 0.09763296693563461}
+{"call": 43970, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2F)CC1", "score": -0.7243139743804932, "best_so_far": 0.09763296693563461}
+{"call": 43971, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CC[NH+](C(C)(C)C)CC1", "score": -0.7972413301467896, "best_so_far": 0.09763296693563461}
+{"call": 43972, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(F)c1", "score": -0.9673980474472046, "best_so_far": 0.09763296693563461}
+{"call": 43973, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2cc(F)ccc2F)CC1", "score": -0.8208341002464294, "best_so_far": 0.09763296693563461}
+{"call": 43974, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.106423258781433, "best_so_far": 0.09763296693563461}
+{"call": 43975, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9453973770141602, "best_so_far": 0.09763296693563461}
+{"call": 43976, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Br)cc2)CC1", "score": -0.9439808130264282, "best_so_far": 0.09763296693563461}
+{"call": 43977, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0499619245529175, "best_so_far": 0.09763296693563461}
+{"call": 43978, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2o1", "score": -1.1970702409744263, "best_so_far": 0.09763296693563461}
+{"call": 43979, "smiles": "O=C(NCc1ccc(Br)cn1)c1cc2cc(F)ccc2o1", "score": -0.898841381072998, "best_so_far": 0.09763296693563461}
+{"call": 43980, "smiles": "O=C(NCc1ccc(Br)cc1)c1cc2ccc(I)cc2[nH]1", "score": -0.8218718767166138, "best_so_far": 0.09763296693563461}
+{"call": 43981, "smiles": "O=C(NCc1ccc(F)cn1)c1cc2ccc(Cl)cc2o1", "score": -0.9159601926803589, "best_so_far": 0.09763296693563461}
+{"call": 43982, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9717879891395569, "best_so_far": 0.09763296693563461}
+{"call": 43983, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCN(c2cccc(F)c2)CC1", "score": -1.0591158866882324, "best_so_far": 0.09763296693563461}
+{"call": 43984, "smiles": "Cc1cccc(N2CCC(NC(=O)[C@H]3CCCC[NH+]3C)CC2)c1", "score": -1.059923529624939, "best_so_far": 0.09763296693563461}
+{"call": 43985, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -0.9186447858810425, "best_so_far": 0.09763296693563461}
+{"call": 43986, "smiles": "Oc1ccc(C[NH2+][C@H]2CCOC[C@H]2c2ccccc2)cc1Br", "score": -1.2047040462493896, "best_so_far": 0.09763296693563461}
+{"call": 43987, "smiles": "CC(C)(C)C(=O)NCC(=O)Nc1ccc(Br)cc1", "score": -1.4843214750289917, "best_so_far": 0.09763296693563461}
+{"call": 43988, "smiles": "CCc1ncoc1C(=O)OCc1ccc(Br)cc1", "score": -1.4650410413742065, "best_so_far": 0.09763296693563461}
+{"call": 43989, "smiles": "COc1ccc(CNC(=O)c2cc(Br)no2)cc1", "score": -1.5121632814407349, "best_so_far": 0.09763296693563461}
+{"call": 43990, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.0242547988891602, "best_so_far": 0.09763296693563461}
+{"call": 43991, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8020135760307312, "best_so_far": 0.09763296693563461}
+{"call": 43992, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(c2ccccc2F)C1", "score": -0.9066370129585266, "best_so_far": 0.09763296693563461}
+{"call": 43993, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)s1", "score": -1.115609049797058, "best_so_far": 0.09763296693563461}
+{"call": 43994, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccc2)nc1", "score": -1.4958997964859009, "best_so_far": 0.09763296693563461}
+{"call": 43995, "smiles": "C[C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0315486192703247, "best_so_far": 0.09763296693563461}
+{"call": 43996, "smiles": "C[NH+]1CC[C@@H](C(=O)Nc2nnc(-c3ccc(F)cc3)s2)C1", "score": -0.8356146812438965, "best_so_far": 0.09763296693563461}
+{"call": 43997, "smiles": "O=C(N[C@@H]1CCN(c2ccc(I)cc2)C1=O)c1ccccc1", "score": -1.010978102684021, "best_so_far": 0.09763296693563461}
+{"call": 43998, "smiles": "Fc1ccc(CC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1921091079711914, "best_so_far": 0.09763296693563461}
+{"call": 43999, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2cccc(F)c2)CC1", "score": -0.9671939015388489, "best_so_far": 0.09763296693563461}
+{"call": 44000, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1cc(Cl)ccc1F", "score": -1.1200156211853027, "best_so_far": 0.09763296693563461}
+{"call": 44001, "smiles": "O=C(N[C@@H]1CCC[C@H]1O)N1CCC[C@H]1c1ccc(Cl)cc1", "score": -1.065476894378662, "best_so_far": 0.09763296693563461}
+{"call": 44002, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9527952075004578, "best_so_far": 0.09763296693563461}
+{"call": 44003, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.2363526821136475, "best_so_far": 0.09763296693563461}
+{"call": 44004, "smiles": "CCc1ccc(C(=O)N(C)Cc2ccccc2)c(Br)c1", "score": -1.222867727279663, "best_so_far": 0.09763296693563461}
+{"call": 44005, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.4571012258529663, "best_so_far": 0.09763296693563461}
+{"call": 44006, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2[nH]1", "score": -0.864978551864624, "best_so_far": 0.09763296693563461}
+{"call": 44007, "smiles": "CCCOc1ccc(NC(=O)N2CCCCCC2)cc1", "score": -1.6717065572738647, "best_so_far": 0.09763296693563461}
+{"call": 44008, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -1.0005509853363037, "best_so_far": 0.09763296693563461}
+{"call": 44009, "smiles": "O=C(c1ccc(F)cc1)N1CCCC(C(O)=NCc2ccccc2)C1", "score": -1.042016625404358, "best_so_far": 0.09763296693563461}
+{"call": 44010, "smiles": "CC(C)c1ccc(C(=O)N2CCC([NH+]3CCCCC3)CC2)cc1", "score": -1.0429037809371948, "best_so_far": 0.09763296693563461}
+{"call": 44011, "smiles": "C[C@H]1C[NH+](Cc2cccc(Cl)c2)CCN1Cc1ccccc1", "score": -1.290968418121338, "best_so_far": 0.09763296693563461}
+{"call": 44012, "smiles": "COc1cc(I)ccc1C(=O)N1CCN(c2ccccc2)CC1", "score": -0.9288373589515686, "best_so_far": 0.09763296693563461}
+{"call": 44013, "smiles": "c1ccc(N2CC[NH+](Cc3nnnn3-c3ccccc3)CC2)cc1", "score": -1.0833691358566284, "best_so_far": 0.09763296693563461}
+{"call": 44014, "smiles": "Cc1ccccc1CC(=O)NC1CC[NH+](C2CCOCC2)CC1", "score": -1.3836889266967773, "best_so_far": 0.09763296693563461}
+{"call": 44015, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.9005892276763916, "best_so_far": 0.09763296693563461}
+{"call": 44016, "smiles": "C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1", "score": -1.4556148052215576, "best_so_far": 0.09763296693563461}
+{"call": 44017, "smiles": "CN(Cc1nc(-c2ccc(O)cc2)no1)c1ccc(Cl)cc1", "score": -1.0014015436172485, "best_so_far": 0.09763296693563461}
+{"call": 44018, "smiles": "O=C(CN1C(=O)c2ccccc21)Nc1ccc(N2CCOCC2)cc1", "score": -1.0792039632797241, "best_so_far": 0.09763296693563461}
+{"call": 44019, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1F", "score": -0.9525398015975952, "best_so_far": 0.09763296693563461}
+{"call": 44020, "smiles": "Cc1cc(NC(=O)CC2CCCC2)n(C2CCOCC2)n1", "score": -1.5078895092010498, "best_so_far": 0.09763296693563461}
+{"call": 44021, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1ccc(I)cc1F", "score": -0.7554992437362671, "best_so_far": 0.09763296693563461}
+{"call": 44022, "smiles": "Cc1cccc(OCc2ccc(-c3ccc(F)cc3)cc2)c1", "score": -1.3546724319458008, "best_so_far": 0.09763296693563461}
+{"call": 44023, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(N)cc3)cc2)cc1", "score": -1.325278639793396, "best_so_far": 0.09763296693563461}
+{"call": 44024, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2677384614944458, "best_so_far": 0.09763296693563461}
+{"call": 44025, "smiles": "O=C(Cc1ccc([O-])cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.9151058793067932, "best_so_far": 0.09763296693563461}
+{"call": 44026, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc2[nH]c(=O)[nH]c(=O)c2c1", "score": -0.9029613137245178, "best_so_far": 0.09763296693563461}
+{"call": 44027, "smiles": "CS(=O)(=O)c1cccc(NC(=O)CCc2ccc(Cl)cc2)c1", "score": -1.3998448848724365, "best_so_far": 0.09763296693563461}
+{"call": 44028, "smiles": "Cc1ccc(C(=O)Nc2ccccc2F)cc1", "score": -1.6058671474456787, "best_so_far": 0.09763296693563461}
+{"call": 44029, "smiles": "CC(C)C(=O)N1CCC[C@@H]1NC(=O)c1ccc(F)cc1", "score": -1.0766111612319946, "best_so_far": 0.09763296693563461}
+{"call": 44030, "smiles": "Cc1ccc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.1860570907592773, "best_so_far": 0.09763296693563461}
+{"call": 44031, "smiles": "Cc1ccc(Br)cc1CN1CCN(Cc2ccccc2)CC1", "score": -1.2318631410598755, "best_so_far": 0.09763296693563461}
+{"call": 44032, "smiles": "Cc1ccc(-c2ccc(O)cc2)c(OCc2ccccc2)c1", "score": -1.5258351564407349, "best_so_far": 0.09763296693563461}
+{"call": 44033, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.190918207168579, "best_so_far": 0.09763296693563461}
+{"call": 44034, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0750207901000977, "best_so_far": 0.09763296693563461}
+{"call": 44035, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)nn1", "score": -0.9828234910964966, "best_so_far": 0.09763296693563461}
+{"call": 44036, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9644620418548584, "best_so_far": 0.09763296693563461}
+{"call": 44037, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1ccc(-c2ccccc2)o1", "score": -1.19443941116333, "best_so_far": 0.09763296693563461}
+{"call": 44038, "smiles": "O=C(Cc1ccccc1)Nc1ccc(CC(F)(F)F)cc1", "score": -1.553437352180481, "best_so_far": 0.09763296693563461}
+{"call": 44039, "smiles": "COc1ccccc1CNC(=O)CCc1ccccc1", "score": -1.6260205507278442, "best_so_far": 0.09763296693563461}
+{"call": 44040, "smiles": "COc1ccc(-c2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2)cc1", "score": -0.4768686294555664, "best_so_far": 0.09763296693563461}
+{"call": 44041, "smiles": "Cc1nc2ccc(C(=O)NCC(=O)c3ccccc3)cc2[nH]1", "score": -1.039736270904541, "best_so_far": 0.09763296693563461}
+{"call": 44042, "smiles": "CC(C)(C(=O)N[C@@H]1CCOC2(CCOCC2)C1)c1ccc(F)cc1", "score": -1.34605872631073, "best_so_far": 0.09763296693563461}
+{"call": 44043, "smiles": "Cc1ccc(Cl)cc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0330742597579956, "best_so_far": 0.09763296693563461}
+{"call": 44044, "smiles": "Cc1ccc(O)c(CNC(=O)CCc2ccc(O)cc2)c1", "score": -1.4845709800720215, "best_so_far": 0.09763296693563461}
+{"call": 44045, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(O)cc2F)cc1", "score": -1.0759799480438232, "best_so_far": 0.09763296693563461}
+{"call": 44046, "smiles": "O=C1NCCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -1.064087152481079, "best_so_far": 0.09763296693563461}
+{"call": 44047, "smiles": "Cc1cccc(C(=O)NCC(=O)N2CCC[C@H](C)C2)c1", "score": -1.3998193740844727, "best_so_far": 0.09763296693563461}
+{"call": 44048, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0692858695983887, "best_so_far": 0.09763296693563461}
+{"call": 44049, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)C1", "score": -1.1289904117584229, "best_so_far": 0.09763296693563461}
+{"call": 44050, "smiles": "COc1ccc(-c2ccc3nc(Cc4ccccc4)nn3c2)cc1", "score": -0.9557815790176392, "best_so_far": 0.09763296693563461}
+{"call": 44051, "smiles": "COc1ccc(C(=O)N2CC[NH+](C)C[C@H]2c2ccccc2)cc1", "score": -1.1629133224487305, "best_so_far": 0.09763296693563461}
+{"call": 44052, "smiles": "COc1ccc(C(=O)N2C[C@@H](C)O[C@@H](c3ccccc3)C2)cc1", "score": -1.3141238689422607, "best_so_far": 0.09763296693563461}
+{"call": 44053, "smiles": "COc1ccc(C(=O)N2CC[NH+](C)C[C@@H]2c2ccccc2)cc1", "score": -1.1744332313537598, "best_so_far": 0.09763296693563461}
+{"call": 44054, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8053836226463318, "best_so_far": 0.09763296693563461}
+{"call": 44055, "smiles": "Nc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(O)c1", "score": -1.0338081121444702, "best_so_far": 0.09763296693563461}
+{"call": 44056, "smiles": "O=C(N[C@@H]1CCC(F)(F)C1)[C@@H]1CC[NH+](C2CCCCC2)C1", "score": -1.1042404174804688, "best_so_far": 0.09763296693563461}
+{"call": 44057, "smiles": "O=C(Nc1nc(C2CCCCC2)cs1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8233834505081177, "best_so_far": 0.09763296693563461}
+{"call": 44058, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCNC3=O)cc2)cc1", "score": -1.154189109802246, "best_so_far": 0.09763296693563461}
+{"call": 44059, "smiles": "Cc1ccc(NC(=O)c2ccccc2Br)cc1", "score": -1.5082935094833374, "best_so_far": 0.09763296693563461}
+{"call": 44060, "smiles": "CS(=O)(=O)CC#Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1", "score": -1.4250109195709229, "best_so_far": 0.09763296693563461}
+{"call": 44061, "smiles": "Cc1ccc(NC(=O)c2ccccc2N)cc1", "score": -1.666001319885254, "best_so_far": 0.09763296693563461}
+{"call": 44062, "smiles": "N#CC(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.6940663456916809, "best_so_far": 0.09763296693563461}
+{"call": 44063, "smiles": "OC(CN1CCN(c2ccc(Br)cc2)CC1)=NCCc1ccc(F)cc1", "score": -0.8827605843544006, "best_so_far": 0.09763296693563461}
+{"call": 44064, "smiles": "Cc1ncc(-c2ccc(F)cc2)c(N2CCN(c3ccccc3C)CC2)n1", "score": -0.3957821726799011, "best_so_far": 0.09763296693563461}
+{"call": 44065, "smiles": "O=C(COc1ccc(F)cc1)N1CCN(c2ccccc2)CC1", "score": -1.4903758764266968, "best_so_far": 0.09763296693563461}
+{"call": 44066, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.1285710334777832, "best_so_far": 0.09763296693563461}
+{"call": 44067, "smiles": "O=C(Nc1ccc(O)cc1Cl)c1ccc(N2CCOCC2)cc1", "score": -1.1839797496795654, "best_so_far": 0.09763296693563461}
+{"call": 44068, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1Cl", "score": -0.8805354237556458, "best_so_far": 0.09763296693563461}
+{"call": 44069, "smiles": "C[C@H](Oc1ccc(N2CCOCC2)cc1)C(=O)N1CCCCC1", "score": -1.475222110748291, "best_so_far": 0.09763296693563461}
+{"call": 44070, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9623208045959473, "best_so_far": 0.09763296693563461}
+{"call": 44071, "smiles": "Nc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.1041340827941895, "best_so_far": 0.09763296693563461}
+{"call": 44072, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1I", "score": -0.8380826115608215, "best_so_far": 0.09763296693563461}
+{"call": 44073, "smiles": "O=C(Nc1ccc(O)cc1)C1CCN(c2ccccc2Cl)CC1", "score": -0.9952102899551392, "best_so_far": 0.09763296693563461}
+{"call": 44074, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)c(C)s1", "score": -0.8489488363265991, "best_so_far": 0.09763296693563461}
+{"call": 44075, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.1043943166732788, "best_so_far": 0.09763296693563461}
+{"call": 44076, "smiles": "O=C(Nc1ccc(Cl)cn1)[C@@H]1CCN(c2ccccc2)C1=O", "score": -0.975434422492981, "best_so_far": 0.09763296693563461}
+{"call": 44077, "smiles": "C[C@@H](NC(=O)c1ccccc1)C(=O)N1CC[C@@H]2CCCC[C@@H]21", "score": -1.0915738344192505, "best_so_far": 0.09763296693563461}
+{"call": 44078, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0706526041030884, "best_so_far": 0.09763296693563461}
+{"call": 44079, "smiles": "NC1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.1899840831756592, "best_so_far": 0.09763296693563461}
+{"call": 44080, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)cc1F", "score": -1.1274189949035645, "best_so_far": 0.09763296693563461}
+{"call": 44081, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2[nH]1", "score": -0.8657229542732239, "best_so_far": 0.09763296693563461}
+{"call": 44082, "smiles": "Cc1cnc(N2CCN(c3ccccc3F)CC2)nc1-c1ccc(F)cc1", "score": -0.2687331736087799, "best_so_far": 0.09763296693563461}
+{"call": 44083, "smiles": "Oc1cnc(N2CCN(c3ccccc3F)CC2)nc1-c1ccc(F)cc1", "score": -0.4402190148830414, "best_so_far": 0.09763296693563461}
+{"call": 44084, "smiles": "Cc1ccccc1N1CCN([C@@H]2CCN(c3ccc(F)cc3)C2=O)CC1", "score": -0.6939045786857605, "best_so_far": 0.09763296693563461}
+{"call": 44085, "smiles": "Cc1cnc(N2CCN(c3ccccc3Cl)CC2)nc1-c1ccc(F)cc1", "score": -0.18958072364330292, "best_so_far": 0.09763296693563461}
+{"call": 44086, "smiles": "[NH3+]CC[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.7134494185447693, "best_so_far": 0.09763296693563461}
+{"call": 44087, "smiles": "CCC[C@H](C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1", "score": -0.6604506373405457, "best_so_far": 0.09763296693563461}
+{"call": 44088, "smiles": "[NH3+][C@@H](CCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.7467359900474548, "best_so_far": 0.09763296693563461}
+{"call": 44089, "smiles": "Cc1ccc(N2CCN(C(=O)C(C#N)c3ccc(F)cc3)CC2)cc1", "score": -0.7746828198432922, "best_so_far": 0.09763296693563461}
+{"call": 44090, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9794861078262329, "best_so_far": 0.09763296693563461}
+{"call": 44091, "smiles": "Cc1ccc(F)c(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "score": -0.9699954390525818, "best_so_far": 0.09763296693563461}
+{"call": 44092, "smiles": "O=C(Nc1cc(F)ccc1Br)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7267680168151855, "best_so_far": 0.09763296693563461}
+{"call": 44093, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9607660174369812, "best_so_far": 0.09763296693563461}
+{"call": 44094, "smiles": "O=C(Nc1cnn(C2CCCCC2)c1)N1CCc2sccc2C1", "score": -0.9002508521080017, "best_so_far": 0.09763296693563461}
+{"call": 44095, "smiles": "C[C@]1(O)CCN(C(=O)Nc2cnn(C3CCCCC3)c2)C1", "score": -1.4624618291854858, "best_so_far": 0.09763296693563461}
+{"call": 44096, "smiles": "CC1(C)CCN(C(=O)Nc2cnn(C3CCCCC3)c2)C1", "score": -1.2848848104476929, "best_so_far": 0.09763296693563461}
+{"call": 44097, "smiles": "O=C(Nc1nc(C2CCCCC2)cs1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8362683057785034, "best_so_far": 0.09763296693563461}
+{"call": 44098, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.0522778034210205, "best_so_far": 0.09763296693563461}
+{"call": 44099, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0617910623550415, "best_so_far": 0.09763296693563461}
+{"call": 44100, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8303470015525818, "best_so_far": 0.09763296693563461}
+{"call": 44101, "smiles": "Cc1ccc(NC2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.2010279893875122, "best_so_far": 0.09763296693563461}
+{"call": 44102, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -0.9657061100006104, "best_so_far": 0.09763296693563461}
+{"call": 44103, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)nc1", "score": -1.0306050777435303, "best_so_far": 0.09763296693563461}
+{"call": 44104, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -0.9365465641021729, "best_so_far": 0.09763296693563461}
+{"call": 44105, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -0.965697169303894, "best_so_far": 0.09763296693563461}
+{"call": 44106, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -1.0362168550491333, "best_so_far": 0.09763296693563461}
+{"call": 44107, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -1.0229347944259644, "best_so_far": 0.09763296693563461}
+{"call": 44108, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2[nH]1", "score": -0.8644394278526306, "best_so_far": 0.09763296693563461}
+{"call": 44109, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2[nH]1", "score": -0.8649775385856628, "best_so_far": 0.09763296693563461}
+{"call": 44110, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1760592460632324, "best_so_far": 0.09763296693563461}
+{"call": 44111, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(O)c1", "score": -1.2174253463745117, "best_so_far": 0.09763296693563461}
+{"call": 44112, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1Cl", "score": -0.9010094404220581, "best_so_far": 0.09763296693563461}
+{"call": 44113, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(Cl)c1", "score": -1.0391819477081299, "best_so_far": 0.09763296693563461}
+{"call": 44114, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "score": -0.9045418500900269, "best_so_far": 0.09763296693563461}
+{"call": 44115, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.2807096242904663, "best_so_far": 0.09763296693563461}
+{"call": 44116, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)CCc2ccc(F)cc2)CC1", "score": -1.0088138580322266, "best_so_far": 0.09763296693563461}
+{"call": 44117, "smiles": "CC(=O)NC[C@H]1CCCC[NH+]1CC1CCCCC1", "score": -1.6263375282287598, "best_so_far": 0.09763296693563461}
+{"call": 44118, "smiles": "C[NH+]1CCC[C@@H](C(=O)NCc2cc3cc(Br)ccc3o2)C1", "score": -1.0207542181015015, "best_so_far": 0.09763296693563461}
+{"call": 44119, "smiles": "CCCc1ccc(NC(=O)c2ccc3oc(=O)[nH]c3c2)cc1", "score": -1.1554796695709229, "best_so_far": 0.09763296693563461}
+{"call": 44120, "smiles": "Cc1ccc(C[C@@H](C)N(C)C(=O)c2cccc(F)c2)cc1", "score": -1.1586686372756958, "best_so_far": 0.09763296693563461}
+{"call": 44121, "smiles": "CCOC1(C)CCN(Cc2ccc(CO)cc2)CC1", "score": -1.658345341682434, "best_so_far": 0.09763296693563461}
+{"call": 44122, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -1.0403188467025757, "best_so_far": 0.09763296693563461}
+{"call": 44123, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1F", "score": -0.7452753186225891, "best_so_far": 0.09763296693563461}
+{"call": 44124, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCO[C@H]2c2cccc(Br)c2)C1", "score": -1.126139760017395, "best_so_far": 0.09763296693563461}
+{"call": 44125, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.1191293001174927, "best_so_far": 0.09763296693563461}
+{"call": 44126, "smiles": "Fc1cc(NCc2ccc(-c3ccccc3)cc2)ccc1Cl", "score": -1.2109893560409546, "best_so_far": 0.09763296693563461}
+{"call": 44127, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0213146209716797, "best_so_far": 0.09763296693563461}
+{"call": 44128, "smiles": "Cc1ccccc1-n1cc(C(=O)Nc2ccc(Br)cc2)c(C)n1", "score": -0.6856915950775146, "best_so_far": 0.09763296693563461}
+{"call": 44129, "smiles": "O=C(Nc1ccc(Cl)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.8967151045799255, "best_so_far": 0.09763296693563461}
+{"call": 44130, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)nc1", "score": -1.1280205249786377, "best_so_far": 0.09763296693563461}
+{"call": 44131, "smiles": "O=C(CS(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(F)cc1", "score": -1.4634040594100952, "best_so_far": 0.09763296693563461}
+{"call": 44132, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCCCC1", "score": -1.031538486480713, "best_so_far": 0.09763296693563461}
+{"call": 44133, "smiles": "Cc1ccc(NC(=O)c2ccc(F)cc2)c(C)c1S(N)(=O)=O", "score": -0.8162153363227844, "best_so_far": 0.09763296693563461}
+{"call": 44134, "smiles": "Cc1ccc(C(=O)N2CCC([NH+]3CCOC4(CCCCC4)C3)CC2)cc1", "score": -1.1505850553512573, "best_so_far": 0.09763296693563461}
+{"call": 44135, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(O)c1", "score": -1.2491865158081055, "best_so_far": 0.09763296693563461}
+{"call": 44136, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(Br)c1", "score": -1.1517001390457153, "best_so_far": 0.09763296693563461}
+{"call": 44137, "smiles": "c1ccc(C[C@H]2CN(Cc3ccccc3)C[C@@H]3CCCCN32)cc1", "score": -1.3248008489608765, "best_so_far": 0.09763296693563461}
+{"call": 44138, "smiles": "O=C(NCc1ccc2[nH]ncc2c1)c1ccc(O)c(F)c1", "score": -1.0214109420776367, "best_so_far": 0.09763296693563461}
+{"call": 44139, "smiles": "C[NH+]1CCC[C@@H](NC(=O)NCc2ccccc2)C1", "score": -1.6708059310913086, "best_so_far": 0.09763296693563461}
+{"call": 44140, "smiles": "O=C(Nc1cc(Cl)ccc1F)C1CCN(c2ccccc2)CC1", "score": -0.8813902139663696, "best_so_far": 0.09763296693563461}
+{"call": 44141, "smiles": "Cc1nocc1C(=O)N[C@H]1CCN(c2ccc(F)cc2)C1", "score": -1.1783647537231445, "best_so_far": 0.09763296693563461}
+{"call": 44142, "smiles": "O=CNCC1CCCCC1", "score": -1.995167851448059, "best_so_far": 0.09763296693563461}
+{"call": 44143, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)nn1", "score": -0.8819221258163452, "best_so_far": 0.09763296693563461}
+{"call": 44144, "smiles": "C[C@H]1CCC[C@@H](C(=O)N[C@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.140017032623291, "best_so_far": 0.09763296693563461}
+{"call": 44145, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.891293466091156, "best_so_far": 0.09763296693563461}
+{"call": 44146, "smiles": "Nc1ccc(NC(=O)C2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9273521304130554, "best_so_far": 0.09763296693563461}
+{"call": 44147, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2Cl)CC1", "score": -1.0058552026748657, "best_so_far": 0.09763296693563461}
+{"call": 44148, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3N)CC2)cc1", "score": -1.064396858215332, "best_so_far": 0.09763296693563461}
+{"call": 44149, "smiles": "O=C(Cc1ccccc1)N[C@@H]1CCO[C@@H](c2ccccc2F)C1", "score": -1.396582841873169, "best_so_far": 0.09763296693563461}
+{"call": 44150, "smiles": "Fc1ccc(C[NH+]2CCN(CC3CCCCC3)CC2)cc1F", "score": -1.0495601892471313, "best_so_far": 0.09763296693563461}
+{"call": 44151, "smiles": "O=C(NCC1CCCCC1)Nc1cccc(I)c1", "score": -1.5028975009918213, "best_so_far": 0.09763296693563461}
+{"call": 44152, "smiles": "O=C(Cc1nc2ccc(Cl)cc2o1)NCC1CCCCC1", "score": -1.126929759979248, "best_so_far": 0.09763296693563461}
+{"call": 44153, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)C1CCCCC1", "score": -1.04538094997406, "best_so_far": 0.09763296693563461}
+{"call": 44154, "smiles": "CS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1", "score": -1.1887332201004028, "best_so_far": 0.09763296693563461}
+{"call": 44155, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccc(C)cc2)cc1", "score": -1.0921366214752197, "best_so_far": 0.09763296693563461}
+{"call": 44156, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(I)cc1", "score": -1.0333560705184937, "best_so_far": 0.09763296693563461}
+{"call": 44157, "smiles": "O=C(N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.035162329673767, "best_so_far": 0.09763296693563461}
+{"call": 44158, "smiles": "Cc1ccc(Br)cc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0289357900619507, "best_so_far": 0.09763296693563461}
+{"call": 44159, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CCc3ccccc3)CC2)cc1", "score": -1.4415699243545532, "best_so_far": 0.09763296693563461}
+{"call": 44160, "smiles": "O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.83965665102005, "best_so_far": 0.09763296693563461}
+{"call": 44161, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1", "score": -1.1636266708374023, "best_so_far": 0.09763296693563461}
+{"call": 44162, "smiles": "Cc1ccc(N=C(O)CN2CCN(C(=O)c3cc(C)on3)CC2)cc1", "score": -1.0183703899383545, "best_so_far": 0.09763296693563461}
+{"call": 44163, "smiles": "CCO[C@@H]1CCCN(C(=O)Nc2nc(C)ns2)C1", "score": -1.273008108139038, "best_so_far": 0.09763296693563461}
+{"call": 44164, "smiles": "Cc1n[nH]c(C)c1C(=O)N1CC[NH+](CCc2ccccc2)CC1", "score": -0.9646026492118835, "best_so_far": 0.09763296693563461}
+{"call": 44165, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(CC(F)(F)F)CC1", "score": -1.0468612909317017, "best_so_far": 0.09763296693563461}
+{"call": 44166, "smiles": "O=C(Nc1ccc(Cl)cc1O)C1CCN(c2ccccc2)CC1", "score": -1.0145890712738037, "best_so_far": 0.09763296693563461}
+{"call": 44167, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1265301704406738, "best_so_far": 0.09763296693563461}
+{"call": 44168, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccccc1)c1ccc(F)cc1F", "score": -1.0433778762817383, "best_so_far": 0.09763296693563461}
+{"call": 44169, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599828124046326, "best_so_far": 0.09763296693563461}
+{"call": 44170, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(O)c1", "score": -1.2464993000030518, "best_so_far": 0.09763296693563461}
+{"call": 44171, "smiles": "O=C(Nc1cc(F)ccc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -0.9515840411186218, "best_so_far": 0.09763296693563461}
+{"call": 44172, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0731170177459717, "best_so_far": 0.09763296693563461}
+{"call": 44173, "smiles": "Cn1ccc(NC(=O)N2CC[C@](C)(c3ccccc3)C2)n1", "score": -1.389106273651123, "best_so_far": 0.09763296693563461}
+{"call": 44174, "smiles": "Cc1ccc(CNc2cc(-c3ccc(Br)cc3)nn2C)cc1", "score": -0.9405764937400818, "best_so_far": 0.09763296693563461}
+{"call": 44175, "smiles": "Fc1ccc(CNc2cc(-c3ccc(Cl)cc3)ncn2)cc1", "score": -0.9372985363006592, "best_so_far": 0.09763296693563461}
+{"call": 44176, "smiles": "CC(C)[C@H](C(=O)NCc1ccccc1)c1ccc(F)cc1", "score": -1.4947998523712158, "best_so_far": 0.09763296693563461}
+{"call": 44177, "smiles": "Oc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.298827886581421, "best_so_far": 0.09763296693563461}
+{"call": 44178, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)[C@H]1CCO[C@@H]1c1ccccc1", "score": -1.3180865049362183, "best_so_far": 0.09763296693563461}
+{"call": 44179, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@H]1CCCN(c2ccccc2)C1", "score": -0.8812527060508728, "best_so_far": 0.09763296693563461}
+{"call": 44180, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccccc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -1.2022805213928223, "best_so_far": 0.09763296693563461}
+{"call": 44181, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)C1CC(F)(F)C1", "score": -1.332743525505066, "best_so_far": 0.09763296693563461}
+{"call": 44182, "smiles": "Cc1ccc(NC(=O)N2CCO[C@H](c3ccccc3F)C2)nc1", "score": -1.1876893043518066, "best_so_far": 0.09763296693563461}
+{"call": 44183, "smiles": "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ccccc2Cl)CC1", "score": -0.8371114134788513, "best_so_far": 0.09763296693563461}
+{"call": 44184, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3F)C2)cn1", "score": -1.0335417985916138, "best_so_far": 0.09763296693563461}
+{"call": 44185, "smiles": "O=C(Nc1ccc(O)cc1)C1CCN(c2ccccc2F)CC1", "score": -1.0763243436813354, "best_so_far": 0.09763296693563461}
+{"call": 44186, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.0646238327026367, "best_so_far": 0.09763296693563461}
+{"call": 44187, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1403717994689941, "best_so_far": 0.09763296693563461}
+{"call": 44188, "smiles": "Clc1ccc(CNc2ccccc2-c2ccc(Cl)cc2)cc1", "score": -1.1390833854675293, "best_so_far": 0.09763296693563461}
+{"call": 44189, "smiles": "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0023020505905151, "best_so_far": 0.09763296693563461}
+{"call": 44190, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)cn2)cc1", "score": -1.293527603149414, "best_so_far": 0.09763296693563461}
+{"call": 44191, "smiles": "Nc1ccc(-c2ccc(NCc3ccc(F)cc3)cc2)cc1", "score": -1.2531569004058838, "best_so_far": 0.09763296693563461}
+{"call": 44192, "smiles": "CCC(C)C(=O)N1CCC(NCc2ccc(F)cc2)CC1", "score": -1.182451844215393, "best_so_far": 0.09763296693563461}
+{"call": 44193, "smiles": "Fc1ccc(CNc2cc(-c3ccc(Cl)cc3)ncn2)cc1", "score": -0.9479594230651855, "best_so_far": 0.09763296693563461}
+{"call": 44194, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.0490005016326904, "best_so_far": 0.09763296693563461}
+{"call": 44195, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3)C2)c(Cl)c1", "score": -0.9457876086235046, "best_so_far": 0.09763296693563461}
+{"call": 44196, "smiles": "CC1(C)[NH2+]CCC[C@@H]1NC(=O)N1CCO[C@H](c2ccccc2)C1", "score": -1.2969136238098145, "best_so_far": 0.09763296693563461}
+{"call": 44197, "smiles": "O=C1CC[C@H](C(=O)NC2CCN(c3ccccc3)CC2)CN1", "score": -1.28679358959198, "best_so_far": 0.09763296693563461}
+{"call": 44198, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccc(F)cc1)N1CC[C@H](O)C1", "score": -1.1644439697265625, "best_so_far": 0.09763296693563461}
+{"call": 44199, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.931717574596405, "best_so_far": 0.09763296693563461}
+{"call": 44200, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Br", "score": -0.9805165529251099, "best_so_far": 0.09763296693563461}
+{"call": 44201, "smiles": "Cn1ccc(C(=O)Nc2csc(-c3ccc(F)cc3)n2)n1", "score": -1.0208600759506226, "best_so_far": 0.09763296693563461}
+{"call": 44202, "smiles": "Cc1ccc(CC[NH+]2CCN(C(=O)c3cc[nH]c3C)CC2)cc1", "score": -1.1377454996109009, "best_so_far": 0.09763296693563461}
+{"call": 44203, "smiles": "O=C(c1ccccc1)N1CC[NH+](CCc2ccc(Cl)cc2)CC1", "score": -1.2776178121566772, "best_so_far": 0.09763296693563461}
+{"call": 44204, "smiles": "O=C(c1cccc(F)c1)N1CC[NH+](CCc2ccccc2)CC1", "score": -1.3536531925201416, "best_so_far": 0.09763296693563461}
+{"call": 44205, "smiles": "Nc1ccc(C(=O)N2CC[NH+](CCN3CCOCC3)CC2)cc1", "score": -1.3751673698425293, "best_so_far": 0.09763296693563461}
+{"call": 44206, "smiles": "O=C(Nc1ccc(F)cc1)N1CCO[C@@H](c2ccccc2F)C1", "score": -1.1109399795532227, "best_so_far": 0.09763296693563461}
+{"call": 44207, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.0361374616622925, "best_so_far": 0.09763296693563461}
+{"call": 44208, "smiles": "C[NH+]1CCN(C(=O)NC2CCN(c3ccccc3Cl)CC2)CC1", "score": -1.0019010305404663, "best_so_far": 0.09763296693563461}
+{"call": 44209, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2Cl)C1)c1ccc(Cl)cc1", "score": -1.0446146726608276, "best_so_far": 0.09763296693563461}
+{"call": 44210, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(O)cc1", "score": -1.0087581872940063, "best_so_far": 0.09763296693563461}
+{"call": 44211, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.9050923585891724, "best_so_far": 0.09763296693563461}
+{"call": 44212, "smiles": "O=C(Nc1ccc(O)cc1)C1CCN(c2ccccc2F)CC1", "score": -1.0841163396835327, "best_so_far": 0.09763296693563461}
+{"call": 44213, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2F)C1)c1ccc(Cl)nc1", "score": -0.9039015769958496, "best_so_far": 0.09763296693563461}
+{"call": 44214, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3)C2)c(Br)c1", "score": -0.9305530190467834, "best_so_far": 0.09763296693563461}
+{"call": 44215, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -1.0376085042953491, "best_so_far": 0.09763296693563461}
+{"call": 44216, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(Br)c1", "score": -0.9352625608444214, "best_so_far": 0.09763296693563461}
+{"call": 44217, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@H]1CCCN(c2ccccc2)C1", "score": -0.9094855785369873, "best_so_far": 0.09763296693563461}
+{"call": 44218, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9261219501495361, "best_so_far": 0.09763296693563461}
+{"call": 44219, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1776946783065796, "best_so_far": 0.09763296693563461}
+{"call": 44220, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.831112802028656, "best_so_far": 0.09763296693563461}
+{"call": 44221, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.1805946826934814, "best_so_far": 0.09763296693563461}
+{"call": 44222, "smiles": "Cc1cc(Br)ccc1NC(=O)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9262292981147766, "best_so_far": 0.09763296693563461}
+{"call": 44223, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@H]1CCCN(c2ccccc2)C1", "score": -0.9028619527816772, "best_so_far": 0.09763296693563461}
+{"call": 44224, "smiles": "Cc1cc(Cl)ccc1NC(=O)[C@H]1CCCN(c2ccccc2)C1", "score": -1.0798835754394531, "best_so_far": 0.09763296693563461}
+{"call": 44225, "smiles": "O=C(Nc1ccc(Cl)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.8951767683029175, "best_so_far": 0.09763296693563461}
+{"call": 44226, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.996812105178833, "best_so_far": 0.09763296693563461}
+{"call": 44227, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)cn2)cc1", "score": -1.177584171295166, "best_so_far": 0.09763296693563461}
+{"call": 44228, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)nn2)cc1", "score": -1.031684398651123, "best_so_far": 0.09763296693563461}
+{"call": 44229, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)cc1", "score": -1.1388404369354248, "best_so_far": 0.09763296693563461}
+{"call": 44230, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.01301908493042, "best_so_far": 0.09763296693563461}
+{"call": 44231, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0706868171691895, "best_so_far": 0.09763296693563461}
+{"call": 44232, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Br", "score": -0.983990490436554, "best_so_far": 0.09763296693563461}
+{"call": 44233, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885511159896851, "best_so_far": 0.09763296693563461}
+{"call": 44234, "smiles": "C[C@@H]1CN(C(=O)NC2CCN(c3ccccc3F)CC2)CCO1", "score": -1.0935962200164795, "best_so_far": 0.09763296693563461}
+{"call": 44235, "smiles": "C[C@@H]1CCCN(C(=O)NC2CCN(c3ccccc3Cl)CC2)C1", "score": -0.9770727753639221, "best_so_far": 0.09763296693563461}
+{"call": 44236, "smiles": "C[C@@H]1CN(C(=O)NC2CCN(c3ccccc3F)CC2)CCO1", "score": -1.0947169065475464, "best_so_far": 0.09763296693563461}
+{"call": 44237, "smiles": "C[NH+]1CCN(C(=O)NC2CCN(c3ccccc3Cl)CC2)CC1", "score": -0.9137924909591675, "best_so_far": 0.09763296693563461}
+{"call": 44238, "smiles": "Nc1ccc(CNc2ccc(-c3ccc(F)cc3)cn2)cc1", "score": -1.2559137344360352, "best_so_far": 0.09763296693563461}
+{"call": 44239, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Br)cc3)nn2)cc1", "score": -0.8858053088188171, "best_so_far": 0.09763296693563461}
+{"call": 44240, "smiles": "Fc1ccc(CNc2cc(-c3ccc(Cl)cc3)ncn2)cc1", "score": -0.9372865557670593, "best_so_far": 0.09763296693563461}
+{"call": 44241, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)nn2)cc1", "score": -0.9190609455108643, "best_so_far": 0.09763296693563461}
+{"call": 44242, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.0179842710494995, "best_so_far": 0.09763296693563461}
+{"call": 44243, "smiles": "CCCCc1ccccc1C(=O)N1CC[NH+](CC(C)C)[C@H](C)C1", "score": -1.156032919883728, "best_so_far": 0.09763296693563461}
+{"call": 44244, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.48086848855018616, "best_so_far": 0.09763296693563461}
+{"call": 44245, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.3757840096950531, "best_so_far": 0.09763296693563461}
+{"call": 44246, "smiles": "CC1CCN(C(=O)C(=O)Nc2ccc(CC#N)cc2)CC1", "score": -1.2883410453796387, "best_so_far": 0.09763296693563461}
+{"call": 44247, "smiles": "O=C1CC(NCc2ccc(Cl)cc2)CN1c1ccccc1", "score": -1.2936029434204102, "best_so_far": 0.09763296693563461}
+{"call": 44248, "smiles": "Nc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1585043668746948, "best_so_far": 0.09763296693563461}
+{"call": 44249, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273587703704834, "best_so_far": 0.09763296693563461}
+{"call": 44250, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(C)c1", "score": -1.211722493171692, "best_so_far": 0.09763296693563461}
+{"call": 44251, "smiles": "Clc1ccc(N2CCC(NCc3ccccc3)CC2)cc1Cl", "score": -0.9587363004684448, "best_so_far": 0.09763296693563461}
+{"call": 44252, "smiles": "[NH3+]c1ccc(O)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1939449310302734, "best_so_far": 0.09763296693563461}
+{"call": 44253, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(O)cc2)CC1", "score": -1.101800560951233, "best_so_far": 0.09763296693563461}
+{"call": 44254, "smiles": "Cc1n[nH]c2ccc(C(=O)NCc3ccc(Cl)cc3)cc12", "score": -0.8344475030899048, "best_so_far": 0.09763296693563461}
+{"call": 44255, "smiles": "COc1ccc(CNC(=O)c2cc(Br)c[nH]2)cc1", "score": -1.5637378692626953, "best_so_far": 0.09763296693563461}
+{"call": 44256, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.6724932193756104, "best_so_far": 0.09763296693563461}
+{"call": 44257, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1cc2cnccc2s1", "score": -1.0418908596038818, "best_so_far": 0.09763296693563461}
+{"call": 44258, "smiles": "C[C@@H]1CCN(C(=O)N2CCN(C(=O)c3ccccc3)CC2)C1", "score": -1.207477331161499, "best_so_far": 0.09763296693563461}
+{"call": 44259, "smiles": "C[NH+]1CCC[C@@H](NC(=O)NCC2CCCCC2)C1", "score": -1.640819787979126, "best_so_far": 0.09763296693563461}
+{"call": 44260, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "score": -1.3751460313796997, "best_so_far": 0.09763296693563461}
+{"call": 44261, "smiles": "C[C@@H]1CCCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1765328645706177, "best_so_far": 0.09763296693563461}
+{"call": 44262, "smiles": "C[NH+]1CC[C@@H](NC(=O)NCCc2ccccc2)C1", "score": -1.6822071075439453, "best_so_far": 0.09763296693563461}
+{"call": 44263, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c([O-])c1", "score": -1.1861529350280762, "best_so_far": 0.09763296693563461}
+{"call": 44264, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(I)cc1", "score": -1.033134937286377, "best_so_far": 0.09763296693563461}
+{"call": 44265, "smiles": "c1ccc(-c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)cc1", "score": -1.1412205696105957, "best_so_far": 0.09763296693563461}
+{"call": 44266, "smiles": "c1ccc(N2CCN(Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0225499868392944, "best_so_far": 0.09763296693563461}
+{"call": 44267, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.500657081604004, "best_so_far": 0.09763296693563461}
+{"call": 44268, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(F)cc3[nH]2)cc1", "score": -1.032788634300232, "best_so_far": 0.09763296693563461}
+{"call": 44269, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9643320441246033, "best_so_far": 0.09763296693563461}
+{"call": 44270, "smiles": "COc1cccc(NC(=O)C[NH+]2CCCC3(CCCCC3)C2)c1", "score": -1.5155962705612183, "best_so_far": 0.09763296693563461}
+{"call": 44271, "smiles": "CC(=O)N1CCC[C@@H](NC(=O)Cc2ccc(C)cc2)C1", "score": -1.4903767108917236, "best_so_far": 0.09763296693563461}
+{"call": 44272, "smiles": "CC(C)[NH+]1CCC(NC(=O)CCc2ccc(Br)cc2)CC1", "score": -1.12656569480896, "best_so_far": 0.09763296693563461}
+{"call": 44273, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.0073493719100952, "best_so_far": 0.09763296693563461}
+{"call": 44274, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -0.889372706413269, "best_so_far": 0.09763296693563461}
+{"call": 44275, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.2612500190734863, "best_so_far": 0.09763296693563461}
+{"call": 44276, "smiles": "O=C([C@H]1CCc2cc(F)ccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.47659406065940857, "best_so_far": 0.09763296693563461}
+{"call": 44277, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccccc2F)CC1", "score": -0.4993979334831238, "best_so_far": 0.09763296693563461}
+{"call": 44278, "smiles": "CC(N)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.0996230840682983, "best_so_far": 0.09763296693563461}
+{"call": 44279, "smiles": "CC(C)COc1ccc(OCc2ccccc2)cc1", "score": -1.7235578298568726, "best_so_far": 0.09763296693563461}
+{"call": 44280, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1347171068191528, "best_so_far": 0.09763296693563461}
+{"call": 44281, "smiles": "CC1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3479523658752441, "best_so_far": 0.09763296693563461}
+{"call": 44282, "smiles": "Cc1cc(N)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.120276927947998, "best_so_far": 0.09763296693563461}
+{"call": 44283, "smiles": "O=C(C(O)=NCc1ccc(O)cc1)N1CCN(c2ccccc2)CC1", "score": -1.1851075887680054, "best_so_far": 0.09763296693563461}
+{"call": 44284, "smiles": "Cc1cc(C)cc(CC(=O)N2CCN(c3cccc(Br)c3)CC2)c1", "score": -0.8091181516647339, "best_so_far": 0.09763296693563461}
+{"call": 44285, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.157785177230835, "best_so_far": 0.09763296693563461}
+{"call": 44286, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0586100816726685, "best_so_far": 0.09763296693563461}
+{"call": 44287, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cn1", "score": -1.11445951461792, "best_so_far": 0.09763296693563461}
+{"call": 44288, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9755833148956299, "best_so_far": 0.09763296693563461}
+{"call": 44289, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.947956383228302, "best_so_far": 0.09763296693563461}
+{"call": 44290, "smiles": "Oc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1F", "score": -1.3946596384048462, "best_so_far": 0.09763296693563461}
+{"call": 44291, "smiles": "Cc1cc(Br)ccc1NC(=O)c1cccc(-c2ccccc2)n1", "score": -0.8798816204071045, "best_so_far": 0.09763296693563461}
+{"call": 44292, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.0294537544250488, "best_so_far": 0.09763296693563461}
+{"call": 44293, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2ccccc2)s1", "score": -0.869769275188446, "best_so_far": 0.09763296693563461}
+{"call": 44294, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.1783056259155273, "best_so_far": 0.09763296693563461}
+{"call": 44295, "smiles": "O=C(Nc1ccc2nc[nH]c2c1)N1CCC([NH+]2CCCC2)CC1", "score": -1.0239022970199585, "best_so_far": 0.09763296693563461}
+{"call": 44296, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2F)cc1)c1ccccc1", "score": -1.0390517711639404, "best_so_far": 0.09763296693563461}
+{"call": 44297, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2812665700912476, "best_so_far": 0.09763296693563461}
+{"call": 44298, "smiles": "CN1CCN(Cc2ccc(CN3CCN(C)CC3)cc2)CC1", "score": -1.4117529392242432, "best_so_far": 0.09763296693563461}
+{"call": 44299, "smiles": "Oc1cccc(CC2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "score": -1.3976569175720215, "best_so_far": 0.09763296693563461}
+{"call": 44300, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)cc1", "score": -1.5258194208145142, "best_so_far": 0.09763296693563461}
+{"call": 44301, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9881657958030701, "best_so_far": 0.09763296693563461}
+{"call": 44302, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1cccc(Cl)c1)c1ccccc1F", "score": -0.8381021022796631, "best_so_far": 0.09763296693563461}
+{"call": 44303, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9157399535179138, "best_so_far": 0.09763296693563461}
+{"call": 44304, "smiles": "Cc1cccc(CC(=O)NCc2nc3ccccc3[nH]2)c1", "score": -1.2514170408248901, "best_so_far": 0.09763296693563461}
+{"call": 44305, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccc(Br)cn1", "score": -0.9057930111885071, "best_so_far": 0.09763296693563461}
+{"call": 44306, "smiles": "Cc1ccc(N2CCN(C(=O)[C@@H]3CCc4ccc(F)cc4C3)CC2)cc1", "score": -0.659045934677124, "best_so_far": 0.09763296693563461}
+{"call": 44307, "smiles": "Cc1ccc2c(c1)CN(C(=O)N1CCN(c3ccc(F)cc3)CC1)CC2", "score": -0.5979580879211426, "best_so_far": 0.09763296693563461}
+{"call": 44308, "smiles": "CCN1CC[NH+](C2CCN(C(=O)c3ccc(C)cc3)CC2)CC1", "score": -1.1489049196243286, "best_so_far": 0.09763296693563461}
+{"call": 44309, "smiles": "O=C([C@H]1CCCC2(CCCCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9042614698410034, "best_so_far": 0.09763296693563461}
+{"call": 44310, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7527679204940796, "best_so_far": 0.09763296693563461}
+{"call": 44311, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "score": -1.1453734636306763, "best_so_far": 0.09763296693563461}
+{"call": 44312, "smiles": "Cc1cccc(C(=O)N2CCN(c3nc(C)nc4ccccc34)CC2)c1", "score": -0.44289135932922363, "best_so_far": 0.09763296693563461}
+{"call": 44313, "smiles": "Nc1ccc(CCN2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.3685505390167236, "best_so_far": 0.09763296693563461}
+{"call": 44314, "smiles": "[NH3+]c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1", "score": -0.392480731010437, "best_so_far": 0.09763296693563461}
+{"call": 44315, "smiles": "O=CN1CCN(c2cccc(F)c2)CC1", "score": -1.739524245262146, "best_so_far": 0.09763296693563461}
+{"call": 44316, "smiles": "Cc1cccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)c1", "score": -0.8851437568664551, "best_so_far": 0.09763296693563461}
+{"call": 44317, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(Br)c2)CC1", "score": -0.6829891204833984, "best_so_far": 0.09763296693563461}
+{"call": 44318, "smiles": "Cc1ncccc1C(=O)N[C@@H]1CCCO[C@@H]1c1cccc(Cl)c1", "score": -1.010520339012146, "best_so_far": 0.09763296693563461}
+{"call": 44319, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Cl)c2)cn1", "score": -1.254428744316101, "best_so_far": 0.09763296693563461}
+{"call": 44320, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCO[C@@H]2c2cccc(Cl)c2)C1", "score": -1.1491597890853882, "best_so_far": 0.09763296693563461}
+{"call": 44321, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2cccc(Br)c2)o1", "score": -1.1953392028808594, "best_so_far": 0.09763296693563461}
+{"call": 44322, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3ccccc3)s2)cc1", "score": -1.403247594833374, "best_so_far": 0.09763296693563461}
+{"call": 44323, "smiles": "O=C(c1ccco1)N1CC[C@@H]2C[NH+](Cc3ccccc3)C[C@@H]2C1", "score": -1.2710639238357544, "best_so_far": 0.09763296693563461}
+{"call": 44324, "smiles": "C[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)CCN2", "score": -1.3359782695770264, "best_so_far": 0.09763296693563461}
+{"call": 44325, "smiles": "CC(Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2", "score": -1.5441251993179321, "best_so_far": 0.09763296693563461}
+{"call": 44326, "smiles": "O=C(NC1CCC(=O)N(c2ccccc2)C1)c1ccccc1", "score": -1.4040191173553467, "best_so_far": 0.09763296693563461}
+{"call": 44327, "smiles": "CC1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.3513721227645874, "best_so_far": 0.09763296693563461}
+{"call": 44328, "smiles": "Cc1ccccc1NC(=O)N1CC[NH+](C)C[C@H]1c1ccccc1", "score": -1.1324330568313599, "best_so_far": 0.09763296693563461}
+{"call": 44329, "smiles": "CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "score": -1.2000502347946167, "best_so_far": 0.09763296693563461}
+{"call": 44330, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9759701490402222, "best_so_far": 0.09763296693563461}
+{"call": 44331, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.45218607783317566, "best_so_far": 0.09763296693563461}
+{"call": 44332, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(I)cc3)CC2)c1", "score": -0.7785962820053101, "best_so_far": 0.09763296693563461}
+{"call": 44333, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.1944680213928223, "best_so_far": 0.09763296693563461}
+{"call": 44334, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCN(c3cccc(Cl)c3)C2)s1", "score": -0.7199271321296692, "best_so_far": 0.09763296693563461}
+{"call": 44335, "smiles": "Cc1cccc(C[C@H](O)CNC(=O)c2ccc(Br)cc2)c1", "score": -1.3632665872573853, "best_so_far": 0.09763296693563461}
+{"call": 44336, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2cccc(Cl)c2)n[nH]1", "score": -1.038603663444519, "best_so_far": 0.09763296693563461}
+{"call": 44337, "smiles": "O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2F)CC1", "score": -0.9937170147895813, "best_so_far": 0.09763296693563461}
+{"call": 44338, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.5300697684288025, "best_so_far": 0.09763296693563461}
+{"call": 44339, "smiles": "O=CN1CCN(c2cccc(Cl)c2)CC1", "score": -1.697303295135498, "best_so_far": 0.09763296693563461}
+{"call": 44340, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1", "score": -0.8342384696006775, "best_so_far": 0.09763296693563461}
+{"call": 44341, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccccc12", "score": -0.3859272301197052, "best_so_far": 0.09763296693563461}
+{"call": 44342, "smiles": "Cc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c2ccccc2n1", "score": -0.4047963321208954, "best_so_far": 0.09763296693563461}
+{"call": 44343, "smiles": "Cc1cccc(C(=O)N2CCN(c3nc(O)c4ccccc4n3)CC2)c1", "score": -0.5353972911834717, "best_so_far": 0.09763296693563461}
+{"call": 44344, "smiles": "Nc1cccc(C(=O)N2CCNCC2)c1", "score": -1.674645185470581, "best_so_far": 0.09763296693563461}
+{"call": 44345, "smiles": "Cc1ccc2nc(N3CCN(C(=O)c4cccc(F)c4)CC3)ccc2c1", "score": -0.5442560315132141, "best_so_far": 0.09763296693563461}
+{"call": 44346, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4838120937347412, "best_so_far": 0.09763296693563461}
+{"call": 44347, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.7178888916969299, "best_so_far": 0.09763296693563461}
+{"call": 44348, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5256061553955078, "best_so_far": 0.09763296693563461}
+{"call": 44349, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5299105644226074, "best_so_far": 0.09763296693563461}
+{"call": 44350, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCCCC2)C1", "score": -1.1899442672729492, "best_so_far": 0.09763296693563461}
+{"call": 44351, "smiles": "Cc1ccc2c(c1)CCN(C(=O)N1CCN(c3ccc(F)cc3)CC1)C2", "score": -0.680018424987793, "best_so_far": 0.09763296693563461}
+{"call": 44352, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCOCC2)C1", "score": -1.156611680984497, "best_so_far": 0.09763296693563461}
+{"call": 44353, "smiles": "Cc1ccc(N2CCN(C(=O)N3CCOC4(CCCCC4)C3)CC2)cc1", "score": -1.1499688625335693, "best_so_far": 0.09763296693563461}
+{"call": 44354, "smiles": "O=C([C@@H]1CCc2cc(O)ccc2C1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5471192002296448, "best_so_far": 0.09763296693563461}
+{"call": 44355, "smiles": "Cc1ccc2c(c1)CC[C@@H](C(=O)N1CCN(c3ccc(Cl)cc3)CC1)O2", "score": -0.6280390024185181, "best_so_far": 0.09763296693563461}
+{"call": 44356, "smiles": "O=C([C@H]1CCc2cc(F)ccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4862971901893616, "best_so_far": 0.09763296693563461}
+{"call": 44357, "smiles": "O=C([C@@H]1CCc2cc(F)ccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49259617924690247, "best_so_far": 0.09763296693563461}
+{"call": 44358, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4ccc(F)cc4n3)CC2)c1", "score": -0.6206212043762207, "best_so_far": 0.09763296693563461}
+{"call": 44359, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)c1", "score": -0.42785805463790894, "best_so_far": 0.09763296693563461}
+{"call": 44360, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(O)c2)CC1", "score": -0.861577570438385, "best_so_far": 0.09763296693563461}
+{"call": 44361, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5297355651855469, "best_so_far": 0.09763296693563461}
+{"call": 44362, "smiles": "Cn1cc(NC(=O)N2CC[C@H](c3cccc(F)c3)C2)cn1", "score": -1.1038939952850342, "best_so_far": 0.09763296693563461}
+{"call": 44363, "smiles": "Cc1cccc(N2CC[C@@H](C(=O)Nc3nnc(C)s3)C2)c1", "score": -0.8377963304519653, "best_so_far": 0.09763296693563461}
+{"call": 44364, "smiles": "Cc1nnc(NC(=O)[C@H]2CCN(c3cccc(F)c3)C2)s1", "score": -0.7716442942619324, "best_so_far": 0.09763296693563461}
+{"call": 44365, "smiles": "Cn1cc(NC(=O)[C@@H]2CCN(c3cccc(Cl)c3)C2)cn1", "score": -1.1425366401672363, "best_so_far": 0.09763296693563461}
+{"call": 44366, "smiles": "Cc1ccc(C(=O)N2CCN(c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6260106563568115, "best_so_far": 0.09763296693563461}
+{"call": 44367, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc(Cl)c3ncccc23)CC1", "score": -0.3368861675262451, "best_so_far": 0.09763296693563461}
+{"call": 44368, "smiles": "CN=C(O)c1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -0.9543211460113525, "best_so_far": 0.09763296693563461}
+{"call": 44369, "smiles": "O=C(c1ccc(O)cc1)N1CCN(c2ccc(F)c3cccnc23)CC1", "score": -0.5232148766517639, "best_so_far": 0.09763296693563461}
+{"call": 44370, "smiles": "CC(C)[C@@H](N)C(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.3788180351257324, "best_so_far": 0.09763296693563461}
+{"call": 44371, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1793771982192993, "best_so_far": 0.09763296693563461}
+{"call": 44372, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)C1", "score": -1.0351094007492065, "best_so_far": 0.09763296693563461}
+{"call": 44373, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCOCC2)C1)c1ccc2[nH]ccc2c1", "score": -1.1820106506347656, "best_so_far": 0.09763296693563461}
+{"call": 44374, "smiles": "O=C(C[NH+]1CCCCC1)Nc1ccccc1CC(F)(F)F", "score": -1.341704249382019, "best_so_far": 0.09763296693563461}
+{"call": 44375, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874372482299805, "best_so_far": 0.09763296693563461}
+{"call": 44376, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCCCC3)C2)c(C)c1", "score": -1.0385076999664307, "best_so_far": 0.09763296693563461}
+{"call": 44377, "smiles": "C[NH+]1CC[C@H](NC(=O)c2cn[nH]c2-c2ccc(F)cc2)C1", "score": -1.0800172090530396, "best_so_far": 0.09763296693563461}
+{"call": 44378, "smiles": "CN1CCN(c2ccc(C(=O)Nc3ccccc3Br)cc2)CC1", "score": -0.9596107006072998, "best_so_far": 0.09763296693563461}
+{"call": 44379, "smiles": "CN(C(=O)C1CCN(c2ccc(F)cc2)CC1)C1CC[NH2+]CC1", "score": -0.935693621635437, "best_so_far": 0.09763296693563461}
+{"call": 44380, "smiles": "CC(C)[C@@H]([NH3+])C(=O)NCc1ccc(N2CCCCC2)cc1", "score": -1.3102537393569946, "best_so_far": 0.09763296693563461}
+{"call": 44381, "smiles": "CCc1ccc(C(=O)N2CCN(C(=O)C(C)CC)CC2)cc1", "score": -1.1907567977905273, "best_so_far": 0.09763296693563461}
+{"call": 44382, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846091508865356, "best_so_far": 0.09763296693563461}
+{"call": 44383, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "score": -0.9591122269630432, "best_so_far": 0.09763296693563461}
+{"call": 44384, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCCC[C@@H]1Cl", "score": -0.9129171371459961, "best_so_far": 0.09763296693563461}
+{"call": 44385, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(F)ccc1O", "score": -1.0805432796478271, "best_so_far": 0.09763296693563461}
+{"call": 44386, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(Br)cc3)C2)s1", "score": -0.6811220049858093, "best_so_far": 0.09763296693563461}
+{"call": 44387, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1O", "score": -1.0115113258361816, "best_so_far": 0.09763296693563461}
+{"call": 44388, "smiles": "NC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(F)cc2)C1", "score": -1.3819061517715454, "best_so_far": 0.09763296693563461}
+{"call": 44389, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1800451278686523, "best_so_far": 0.09763296693563461}
+{"call": 44390, "smiles": "Cc1ccc(C(=O)N2CCCN(C(=O)c3cccs3)CC2)s1", "score": -1.0203982591629028, "best_so_far": 0.09763296693563461}
+{"call": 44391, "smiles": "CN1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1", "score": -1.2941206693649292, "best_so_far": 0.09763296693563461}
+{"call": 44392, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)on1", "score": -1.2150942087173462, "best_so_far": 0.09763296693563461}
+{"call": 44393, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.2830851078033447, "best_so_far": 0.09763296693563461}
+{"call": 44394, "smiles": "COc1ccc(CNC(=O)c2cc(Br)no2)cc1", "score": -1.5116366147994995, "best_so_far": 0.09763296693563461}
+{"call": 44395, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1", "score": -1.0077110528945923, "best_so_far": 0.09763296693563461}
+{"call": 44396, "smiles": "CCC(C)(C)C(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.527075171470642, "best_so_far": 0.09763296693563461}
+{"call": 44397, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2075474262237549, "best_so_far": 0.09763296693563461}
+{"call": 44398, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1016391515731812, "best_so_far": 0.09763296693563461}
+{"call": 44399, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1F", "score": -1.0825663805007935, "best_so_far": 0.09763296693563461}
+{"call": 44400, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "score": -1.1007530689239502, "best_so_far": 0.09763296693563461}
+{"call": 44401, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)n1", "score": -1.004513144493103, "best_so_far": 0.09763296693563461}
+{"call": 44402, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.228055477142334, "best_so_far": 0.09763296693563461}
+{"call": 44403, "smiles": "CC1(C)CC(C(=O)N[C@H]2CCCN(c3ccccc3)C2)C1", "score": -1.5405749082565308, "best_so_far": 0.09763296693563461}
+{"call": 44404, "smiles": "O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1cc(Br)cs1", "score": -0.6285186409950256, "best_so_far": 0.09763296693563461}
+{"call": 44405, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0255153179168701, "best_so_far": 0.09763296693563461}
+{"call": 44406, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1431974172592163, "best_so_far": 0.09763296693563461}
+{"call": 44407, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.1494697332382202, "best_so_far": 0.09763296693563461}
+{"call": 44408, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nc1", "score": -0.9245129227638245, "best_so_far": 0.09763296693563461}
+{"call": 44409, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.437836766242981, "best_so_far": 0.09763296693563461}
+{"call": 44410, "smiles": "CN(C(=O)[C@H]1CCC[C@@H]([NH3+])C1)C1CCN(c2ccccc2)CC1", "score": -1.03793203830719, "best_so_far": 0.09763296693563461}
+{"call": 44411, "smiles": "CN(CCc1ccc(F)cc1)C(=O)c1ccc(F)c(F)c1", "score": -1.0385090112686157, "best_so_far": 0.09763296693563461}
+{"call": 44412, "smiles": "CN(C(=O)c1ccccc1)C1CCN(c2ccc(Cl)cc2)CC1", "score": -1.114578366279602, "best_so_far": 0.09763296693563461}
+{"call": 44413, "smiles": "Cc1ccc(N2CCC(N(C)C(=O)[C@H]3CCC[NH2+]C3)CC2)cc1", "score": -1.0219429731369019, "best_so_far": 0.09763296693563461}
+{"call": 44414, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0700033903121948, "best_so_far": 0.09763296693563461}
+{"call": 44415, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cn1", "score": -1.0677598714828491, "best_so_far": 0.09763296693563461}
+{"call": 44416, "smiles": "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "score": -0.9942904710769653, "best_so_far": 0.09763296693563461}
+{"call": 44417, "smiles": "CCCC(N=C(O)CC(=O)Nc1ccc(C)cc1)c1ccc(F)cc1", "score": -1.1115604639053345, "best_so_far": 0.09763296693563461}
+{"call": 44418, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.103057861328125, "best_so_far": 0.09763296693563461}
+{"call": 44419, "smiles": "O=C(Nc1ccc(-c2cccs2)cc1)NC1CC1", "score": -1.6400474309921265, "best_so_far": 0.09763296693563461}
+{"call": 44420, "smiles": "COc1ccc(N2CCN(C(=O)Cc3scnc3C)CC2)cc1", "score": -1.0406166315078735, "best_so_far": 0.09763296693563461}
+{"call": 44421, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.172301173210144, "best_so_far": 0.09763296693563461}
+{"call": 44422, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccoc3C)CC2)c(F)c1", "score": -0.9431540966033936, "best_so_far": 0.09763296693563461}
+{"call": 44423, "smiles": "O=C(Nc1ccccc1)[C@@H]1CCCN(c2ccc(F)cc2F)C1", "score": -1.0541452169418335, "best_so_far": 0.09763296693563461}
+{"call": 44424, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3cccnc3)CC2)c(F)c1", "score": -1.0282567739486694, "best_so_far": 0.09763296693563461}
+{"call": 44425, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1077420711517334, "best_so_far": 0.09763296693563461}
+{"call": 44426, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2992359399795532, "best_so_far": 0.09763296693563461}
+{"call": 44427, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cn1", "score": -1.0793051719665527, "best_so_far": 0.09763296693563461}
+{"call": 44428, "smiles": "CC(=O)Nc1ccc(CNC2CCCCC2)cc1", "score": -1.6590723991394043, "best_so_far": 0.09763296693563461}
+{"call": 44429, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1038808822631836, "best_so_far": 0.09763296693563461}
+{"call": 44430, "smiles": "Cc1nc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)cs1", "score": -1.046507477760315, "best_so_far": 0.09763296693563461}
+{"call": 44431, "smiles": "Cc1nc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)no1", "score": -1.1198840141296387, "best_so_far": 0.09763296693563461}
+{"call": 44432, "smiles": "Nc1cc(Br)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -0.9723989367485046, "best_so_far": 0.09763296693563461}
+{"call": 44433, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1F", "score": -0.9769546985626221, "best_so_far": 0.09763296693563461}
+{"call": 44434, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9234009385108948, "best_so_far": 0.09763296693563461}
+{"call": 44435, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)nn1", "score": -0.8462978601455688, "best_so_far": 0.09763296693563461}
+{"call": 44436, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0061858892440796, "best_so_far": 0.09763296693563461}
+{"call": 44437, "smiles": "Cn1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "score": -0.8857551217079163, "best_so_far": 0.09763296693563461}
+{"call": 44438, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9093196392059326, "best_so_far": 0.09763296693563461}
+{"call": 44439, "smiles": "O=C(NCCC[NH+]1CCC2(CCC2)C1)c1ccc(F)cc1", "score": -1.5317728519439697, "best_so_far": 0.09763296693563461}
+{"call": 44440, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.9004133939743042, "best_so_far": 0.09763296693563461}
+{"call": 44441, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.1899094581604004, "best_so_far": 0.09763296693563461}
+{"call": 44442, "smiles": "Nc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.0308518409729004, "best_so_far": 0.09763296693563461}
+{"call": 44443, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.1425188779830933, "best_so_far": 0.09763296693563461}
+{"call": 44444, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(Cl)c1", "score": -1.0345218181610107, "best_so_far": 0.09763296693563461}
+{"call": 44445, "smiles": "Nc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2909536361694336, "best_so_far": 0.09763296693563461}
+{"call": 44446, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.0966780185699463, "best_so_far": 0.09763296693563461}
+{"call": 44447, "smiles": "O=C(Nc1cc(O)ccc1F)c1ccc(-c2ccccc2)cc1", "score": -1.2388029098510742, "best_so_far": 0.09763296693563461}
+{"call": 44448, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(F)ccc1F", "score": -1.1037769317626953, "best_so_far": 0.09763296693563461}
+{"call": 44449, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(O)ccc1F", "score": -1.2364016771316528, "best_so_far": 0.09763296693563461}
+{"call": 44450, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1149717569351196, "best_so_far": 0.09763296693563461}
+{"call": 44451, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1S", "score": -1.1546651124954224, "best_so_far": 0.09763296693563461}
+{"call": 44452, "smiles": "CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "score": -1.200048565864563, "best_so_far": 0.09763296693563461}
+{"call": 44453, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCCC[C@@H](O)C1", "score": -1.4433881044387817, "best_so_far": 0.09763296693563461}
+{"call": 44454, "smiles": "C[C@H](CC(=O)NCc1ccc(Cl)nc1)c1ccc(F)cc1", "score": -1.0874605178833008, "best_so_far": 0.09763296693563461}
+{"call": 44455, "smiles": "O=C(Cc1ccc(I)cc1)NCc1ccc2[nH]ncc2c1", "score": -1.098559856414795, "best_so_far": 0.09763296693563461}
+{"call": 44456, "smiles": "O=C(Cc1ccc(O)cc1)NCc1nc2ccccc2[nH]1", "score": -1.2873303890228271, "best_so_far": 0.09763296693563461}
+{"call": 44457, "smiles": "Cc1cc(Br)ccc1CNC(=O)CCc1ccc(Br)cc1", "score": -1.0151903629302979, "best_so_far": 0.09763296693563461}
+{"call": 44458, "smiles": "CN(C(=O)C1(c2ccc(Br)cc2)CC1)c1cccc(F)c1", "score": -0.9251077175140381, "best_so_far": 0.09763296693563461}
+{"call": 44459, "smiles": "Cc1ccc(C(=O)N(C)CC(=O)c2ccc(Cl)cc2)o1", "score": -1.3558154106140137, "best_so_far": 0.09763296693563461}
+{"call": 44460, "smiles": "CN(CCc1ccc(F)cc1)C(=O)C1CCC(C)(O)CC1", "score": -1.3897387981414795, "best_so_far": 0.09763296693563461}
+{"call": 44461, "smiles": "CN(C(=O)C1CCOCC1)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.997320294380188, "best_so_far": 0.09763296693563461}
+{"call": 44462, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0307865142822266, "best_so_far": 0.09763296693563461}
+{"call": 44463, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Br)c1", "score": -1.1176632642745972, "best_so_far": 0.09763296693563461}
+{"call": 44464, "smiles": "Cc1n[nH]c(C)c1C(=O)N[C@H]1C[C@H](c2ccc(F)cc2)C1", "score": -0.7240657806396484, "best_so_far": 0.09763296693563461}
+{"call": 44465, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.1260331869125366, "best_so_far": 0.09763296693563461}
+{"call": 44466, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0367313623428345, "best_so_far": 0.09763296693563461}
+{"call": 44467, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.071420669555664, "best_so_far": 0.09763296693563461}
+{"call": 44468, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.8705326318740845, "best_so_far": 0.09763296693563461}
+{"call": 44469, "smiles": "Cc1cnc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cn1", "score": -0.9709632992744446, "best_so_far": 0.09763296693563461}
+{"call": 44470, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.8766685128211975, "best_so_far": 0.09763296693563461}
+{"call": 44471, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.8705127239227295, "best_so_far": 0.09763296693563461}
+{"call": 44472, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9418323636054993, "best_so_far": 0.09763296693563461}
+{"call": 44473, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.121208667755127, "best_so_far": 0.09763296693563461}
+{"call": 44474, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9529794454574585, "best_so_far": 0.09763296693563461}
+{"call": 44475, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.048030138015747, "best_so_far": 0.09763296693563461}
+{"call": 44476, "smiles": "Cc1csc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)c1", "score": -1.084334135055542, "best_so_far": 0.09763296693563461}
+{"call": 44477, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)n1", "score": -1.03136146068573, "best_so_far": 0.09763296693563461}
+{"call": 44478, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.876659095287323, "best_so_far": 0.09763296693563461}
+{"call": 44479, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.9004144668579102, "best_so_far": 0.09763296693563461}
+{"call": 44480, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -1.0390955209732056, "best_so_far": 0.09763296693563461}
+{"call": 44481, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060326099395752, "best_so_far": 0.09763296693563461}
+{"call": 44482, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.166401982307434, "best_so_far": 0.09763296693563461}
+{"call": 44483, "smiles": "[NH3+]c1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.073857307434082, "best_so_far": 0.09763296693563461}
+{"call": 44484, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9207733869552612, "best_so_far": 0.09763296693563461}
+{"call": 44485, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0734202861785889, "best_so_far": 0.09763296693563461}
+{"call": 44486, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.1357637643814087, "best_so_far": 0.09763296693563461}
+{"call": 44487, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1607327461242676, "best_so_far": 0.09763296693563461}
+{"call": 44488, "smiles": "O=C(Nc1ccn(-c2ccc(F)cc2)n1)c1cc(Br)c[nH]1", "score": -0.9507825970649719, "best_so_far": 0.09763296693563461}
+{"call": 44489, "smiles": "Cc1csc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)c1", "score": -0.9501562118530273, "best_so_far": 0.09763296693563461}
+{"call": 44490, "smiles": "Cc1ccc(N(C)C(=O)C2(c3ccc(Cl)cc3)CC2)nc1", "score": -1.0267077684402466, "best_so_far": 0.09763296693563461}
+{"call": 44491, "smiles": "CN(C(=O)C1(c2ccc(Br)cc2)CC1)c1ccc(F)cc1", "score": -0.9267178177833557, "best_so_far": 0.09763296693563461}
+{"call": 44492, "smiles": "CN(C(=O)C1(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1", "score": -1.051350474357605, "best_so_far": 0.09763296693563461}
+{"call": 44493, "smiles": "CN(C(=O)C1(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1", "score": -0.9395893216133118, "best_so_far": 0.09763296693563461}
+{"call": 44494, "smiles": "CN(C(=O)C1CC=CC1)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0651990175247192, "best_so_far": 0.09763296693563461}
+{"call": 44495, "smiles": "CN(C(=O)C1CCNCC1)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9050369262695312, "best_so_far": 0.09763296693563461}
+{"call": 44496, "smiles": "CN(C(=O)C1CCOCC1)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0529252290725708, "best_so_far": 0.09763296693563461}
+{"call": 44497, "smiles": "CN(C(=O)C1CCOCC1)C1CCN(c2ccc(N)cc2)CC1", "score": -1.0804283618927002, "best_so_far": 0.09763296693563461}
+{"call": 44498, "smiles": "Cc1ccc(C(=O)N2CCC[C@H](Oc3ccccc3O)C2)cc1", "score": -1.2531812191009521, "best_so_far": 0.09763296693563461}
+{"call": 44499, "smiles": "Nc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(F)c1", "score": -0.8642879128456116, "best_so_far": 0.09763296693563461}
+{"call": 44500, "smiles": "Clc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.0771563053131104, "best_so_far": 0.09763296693563461}
+{"call": 44501, "smiles": "Cc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1", "score": -1.31002676486969, "best_so_far": 0.09763296693563461}
+{"call": 44502, "smiles": "O=C(Cc1ccc(F)cc1)NCc1cc2ccccc2[nH]1", "score": -1.5053391456604004, "best_so_far": 0.09763296693563461}
+{"call": 44503, "smiles": "O=C(c1ccc(O)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.238718867301941, "best_so_far": 0.09763296693563461}
+{"call": 44504, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)N1CCC[C@@H](n2cccn2)C1", "score": -1.1296406984329224, "best_so_far": 0.09763296693563461}
+{"call": 44505, "smiles": "CC(C)(C)CCNC(=O)N1CCC(C(C)(C)O)CC1", "score": -1.565069556236267, "best_so_far": 0.09763296693563461}
+{"call": 44506, "smiles": "Cc1ccc(F)c(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c1", "score": -1.0311630964279175, "best_so_far": 0.09763296693563461}
+{"call": 44507, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(O)cc1", "score": -1.3814805746078491, "best_so_far": 0.09763296693563461}
+{"call": 44508, "smiles": "CC(C)[C@@H](O)C(=O)NCc1ccc(-c2ccccc2)cc1", "score": -1.556031584739685, "best_so_far": 0.09763296693563461}
+{"call": 44509, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1", "score": -1.0643476247787476, "best_so_far": 0.09763296693563461}
+{"call": 44510, "smiles": "C[C@H]1CCCCN(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C1", "score": -1.360569953918457, "best_so_far": 0.09763296693563461}
+{"call": 44511, "smiles": "O=C(NC[C@H](O)Cc1ccc(O)cc1)c1ccc(Br)cc1", "score": -1.4000780582427979, "best_so_far": 0.09763296693563461}
+{"call": 44512, "smiles": "Cc1ccc(-c2ccc(NC(=O)c3ncccc3C)cc2)cc1", "score": -1.1721601486206055, "best_so_far": 0.09763296693563461}
+{"call": 44513, "smiles": "O=C(NCC1CCCC1)[C@@H]1C[C@H]1c1ccccc1", "score": -1.6134060621261597, "best_so_far": 0.09763296693563461}
+{"call": 44514, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9290154576301575, "best_so_far": 0.09763296693563461}
+{"call": 44515, "smiles": "Cc1ccc(C(=O)NCC(C)(O)c2ccc(Cl)cc2)cc1", "score": -1.3593285083770752, "best_so_far": 0.09763296693563461}
+{"call": 44516, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8977076411247253, "best_so_far": 0.09763296693563461}
+{"call": 44517, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cn3)CC2)cc1", "score": -0.9921767115592957, "best_so_far": 0.09763296693563461}
+{"call": 44518, "smiles": "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "score": -1.5507739782333374, "best_so_far": 0.09763296693563461}
+{"call": 44519, "smiles": "CC(C)(O)CC(=O)Nc1ccc(OC(C)(C)C)cc1", "score": -1.6688597202301025, "best_so_far": 0.09763296693563461}
+{"call": 44520, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.2345619201660156, "best_so_far": 0.09763296693563461}
+{"call": 44521, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.514883041381836, "best_so_far": 0.09763296693563461}
+{"call": 44522, "smiles": "Fc1ccc(NCC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.174949288368225, "best_so_far": 0.09763296693563461}
+{"call": 44523, "smiles": "C[NH+]1CCC[C@H](C(=O)NCC(C)(C)c2ccc(O)cc2)C1", "score": -1.4591588973999023, "best_so_far": 0.09763296693563461}
+{"call": 44524, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCC(Oc2ccccc2)CC1", "score": -1.3694376945495605, "best_so_far": 0.09763296693563461}
+{"call": 44525, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccc(F)cc1)N1CC[C@@H](O)C1", "score": -1.1644494533538818, "best_so_far": 0.09763296693563461}
+{"call": 44526, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.1175636053085327, "best_so_far": 0.09763296693563461}
+{"call": 44527, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1I", "score": -0.8364288210868835, "best_so_far": 0.09763296693563461}
+{"call": 44528, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2)CC1)N1CCCCCC1", "score": -1.2366615533828735, "best_so_far": 0.09763296693563461}
+{"call": 44529, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.039132833480835, "best_so_far": 0.09763296693563461}
+{"call": 44530, "smiles": "Cc1cccc(C(=O)NC2CCN(c3ncccc3Br)CC2)c1", "score": -0.8425014019012451, "best_so_far": 0.09763296693563461}
+{"call": 44531, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.1335926055908203, "best_so_far": 0.09763296693563461}
+{"call": 44532, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8260202407836914, "best_so_far": 0.09763296693563461}
+{"call": 44533, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1033779382705688, "best_so_far": 0.09763296693563461}
+{"call": 44534, "smiles": "Cc1nc(-c2ccccc2)ncc1C(=O)Nc1ccc(Br)cc1", "score": -0.7384272217750549, "best_so_far": 0.09763296693563461}
+{"call": 44535, "smiles": "Cc1cc(C)n(-c2ccc(NC(=O)c3ccccc3N)cc2)n1", "score": -0.8837205171585083, "best_so_far": 0.09763296693563461}
+{"call": 44536, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1", "score": -1.1407575607299805, "best_so_far": 0.09763296693563461}
+{"call": 44537, "smiles": "O=C(Nc1ccc(N2CCCCC2=O)cc1)C1CCNCC1", "score": -1.2449791431427002, "best_so_far": 0.09763296693563461}
+{"call": 44538, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1", "score": -0.910473108291626, "best_so_far": 0.09763296693563461}
+{"call": 44539, "smiles": "O=C(CN1CCCC1=O)Nc1ccc(C(F)(F)F)cc1", "score": -1.2517037391662598, "best_so_far": 0.09763296693563461}
+{"call": 44540, "smiles": "CC[C@H](F)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2442625761032104, "best_so_far": 0.09763296693563461}
+{"call": 44541, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.132338285446167, "best_so_far": 0.09763296693563461}
+{"call": 44542, "smiles": "CCc1ccc(C(=O)N2CCN(C(=O)CC(C)C)CC2)cc1", "score": -1.2577686309814453, "best_so_far": 0.09763296693563461}
+{"call": 44543, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1341687440872192, "best_so_far": 0.09763296693563461}
+{"call": 44544, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1584721803665161, "best_so_far": 0.09763296693563461}
+{"call": 44545, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9737342000007629, "best_so_far": 0.09763296693563461}
+{"call": 44546, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F", "score": -0.9362905025482178, "best_so_far": 0.09763296693563461}
+{"call": 44547, "smiles": "CC(C)(C)C(=O)N1CCN(c2ccc(N3CCC3=O)cc2)CC1", "score": -0.8884865641593933, "best_so_far": 0.09763296693563461}
+{"call": 44548, "smiles": "COc1ccc(CN2CCN(C(=O)C(C)(C)N)CC2)cc1", "score": -1.32377028465271, "best_so_far": 0.09763296693563461}
+{"call": 44549, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.157670259475708, "best_so_far": 0.09763296693563461}
+{"call": 44550, "smiles": "Cc1ccc(C)c(NC(=O)N2CCC[C@H]([NH+]3CCOCC3)C2)c1", "score": -1.145071268081665, "best_so_far": 0.09763296693563461}
+{"call": 44551, "smiles": "Cc1cc(C(=O)N[C@@H]2CC[C@H](c3ccc(Cl)cc3)C2)no1", "score": -1.051850438117981, "best_so_far": 0.09763296693563461}
+{"call": 44552, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "score": -0.9610199332237244, "best_so_far": 0.09763296693563461}
+{"call": 44553, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8248834609985352, "best_so_far": 0.09763296693563461}
+{"call": 44554, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.8967458009719849, "best_so_far": 0.09763296693563461}
+{"call": 44555, "smiles": "Cc1cccc(-c2csc(NC(=O)c3ccn(C)n3)n2)c1", "score": -0.9544132351875305, "best_so_far": 0.09763296693563461}
+{"call": 44556, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(O)c1", "score": -1.045440912246704, "best_so_far": 0.09763296693563461}
+{"call": 44557, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.026624321937561, "best_so_far": 0.09763296693563461}
+{"call": 44558, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2F)cc1)c1ccccc1", "score": -1.0396711826324463, "best_so_far": 0.09763296693563461}
+{"call": 44559, "smiles": "O=C(CCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.5303879976272583, "best_so_far": 0.09763296693563461}
+{"call": 44560, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9578278064727783, "best_so_far": 0.09763296693563461}
+{"call": 44561, "smiles": "Cc1ccc(-c2ncc(C)nc2NCc2ccccc2)cc1", "score": -1.0585538148880005, "best_so_far": 0.09763296693563461}
+{"call": 44562, "smiles": "Cc1cc(N)ccc1C(=O)N[C@H]1CC[NH2+]C[C@@H]1c1ccccc1", "score": -0.9861028790473938, "best_so_far": 0.09763296693563461}
+{"call": 44563, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.962807297706604, "best_so_far": 0.09763296693563461}
+{"call": 44564, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1380137205123901, "best_so_far": 0.09763296693563461}
+{"call": 44565, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.958236813545227, "best_so_far": 0.09763296693563461}
+{"call": 44566, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1199942827224731, "best_so_far": 0.09763296693563461}
+{"call": 44567, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9846084713935852, "best_so_far": 0.09763296693563461}
+{"call": 44568, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0088443756103516, "best_so_far": 0.09763296693563461}
+{"call": 44569, "smiles": "Cc1nonc1C(=O)NC1CCN(c2ccc(F)cc2F)CC1", "score": -0.6275665760040283, "best_so_far": 0.09763296693563461}
+{"call": 44570, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.1467498540878296, "best_so_far": 0.09763296693563461}
+{"call": 44571, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC(N2CCCC2=O)CC1", "score": -0.9994892477989197, "best_so_far": 0.09763296693563461}
+{"call": 44572, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9860116243362427, "best_so_far": 0.09763296693563461}
+{"call": 44573, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9667066931724548, "best_so_far": 0.09763296693563461}
+{"call": 44574, "smiles": "O=C(N[C@@H]1CCCN(c2cccc(Cl)c2)C1)c1ccccc1Br", "score": -0.7939600944519043, "best_so_far": 0.09763296693563461}
+{"call": 44575, "smiles": "Nc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)c1", "score": -1.1282649040222168, "best_so_far": 0.09763296693563461}
+{"call": 44576, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Br)c1", "score": -1.0125329494476318, "best_so_far": 0.09763296693563461}
+{"call": 44577, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Br)c1", "score": -1.0060598850250244, "best_so_far": 0.09763296693563461}
+{"call": 44578, "smiles": "Cc1cc(I)ccc1C(=O)Nc1ccc(-n2nnnc2C)cc1", "score": -0.527437150478363, "best_so_far": 0.09763296693563461}
+{"call": 44579, "smiles": "Cc1ccc(C(=O)NCC(C)(C)c2ccc(Br)cc2)cc1", "score": -1.2943618297576904, "best_so_far": 0.09763296693563461}
+{"call": 44580, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cn1", "score": -1.2130120992660522, "best_so_far": 0.09763296693563461}
+{"call": 44581, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.3006505966186523, "best_so_far": 0.09763296693563461}
+{"call": 44582, "smiles": "COc1ccc(CC(=O)N2CCN(C(=O)C(C)C)CC2)cc1", "score": -1.1921147108078003, "best_so_far": 0.09763296693563461}
+{"call": 44583, "smiles": "CCCCC(=O)N1CCN(C(=O)CCc2ccc(OC)cc2)CC1", "score": -1.3711193799972534, "best_so_far": 0.09763296693563461}
+{"call": 44584, "smiles": "CC(C)(C)CC(=O)N1CCN(c2ccc(N3CCCC3=O)cc2)CC1", "score": -0.884574830532074, "best_so_far": 0.09763296693563461}
+{"call": 44585, "smiles": "Cc1nc(-c2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)no1", "score": -0.7760356068611145, "best_so_far": 0.09763296693563461}
+{"call": 44586, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)[nH]n3)n2)cc1", "score": -1.1935878992080688, "best_so_far": 0.09763296693563461}
+{"call": 44587, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9999337792396545, "best_so_far": 0.09763296693563461}
+{"call": 44588, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)C1", "score": -1.1220104694366455, "best_so_far": 0.09763296693563461}
+{"call": 44589, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2792729139328003, "best_so_far": 0.09763296693563461}
+{"call": 44590, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cn3)CC2)cc1", "score": -0.992185652256012, "best_so_far": 0.09763296693563461}
+{"call": 44591, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.0628122091293335, "best_so_far": 0.09763296693563461}
+{"call": 44592, "smiles": "CS(=O)(=O)C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.1049184799194336, "best_so_far": 0.09763296693563461}
+{"call": 44593, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cn3)CC2)cc1", "score": -1.0148365497589111, "best_so_far": 0.09763296693563461}
+{"call": 44594, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CC[NH2+]C[C@@H]3C)cc2)cc1", "score": -1.1042126417160034, "best_so_far": 0.09763296693563461}
+{"call": 44595, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3nnnn3C)cc2)c(C)c1", "score": -0.7165296077728271, "best_so_far": 0.09763296693563461}
+{"call": 44596, "smiles": "Cn1nnnc1-c1ccc(NC(=O)c2ccc(Br)cc2F)cc1", "score": -0.49898478388786316, "best_so_far": 0.09763296693563461}
+{"call": 44597, "smiles": "C[C@@H]1CCCCN1c1ccc(NC(=O)c2ccc(O)cc2)cc1", "score": -1.1564611196517944, "best_so_far": 0.09763296693563461}
+{"call": 44598, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(N)cc2)CC1", "score": -1.0551166534423828, "best_so_far": 0.09763296693563461}
+{"call": 44599, "smiles": "Cc1ccoc1C(=O)NC1CCN(c2ccc(F)cc2F)CC1", "score": -0.79683917760849, "best_so_far": 0.09763296693563461}
+{"call": 44600, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1Cl", "score": -0.789017379283905, "best_so_far": 0.09763296693563461}
+{"call": 44601, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1F", "score": -0.875169575214386, "best_so_far": 0.09763296693563461}
+{"call": 44602, "smiles": "Cc1nc(-c2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)no1", "score": -0.7748171091079712, "best_so_far": 0.09763296693563461}
+{"call": 44603, "smiles": "Cc1nc(-c2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)n[nH]1", "score": -0.6019662022590637, "best_so_far": 0.09763296693563461}
+{"call": 44604, "smiles": "Cc1nc(-c2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)n[nH]1", "score": -0.600419282913208, "best_so_far": 0.09763296693563461}
+{"call": 44605, "smiles": "Cc1nc(-c2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)no1", "score": -0.7750737071037292, "best_so_far": 0.09763296693563461}
+{"call": 44606, "smiles": "Cc1cccc(N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)c1", "score": -0.9295344948768616, "best_so_far": 0.09763296693563461}
+{"call": 44607, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1cccc(Cl)c1", "score": -0.8944376111030579, "best_so_far": 0.09763296693563461}
+{"call": 44608, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2Cl)C1)c1cccc(F)c1", "score": -0.8897234797477722, "best_so_far": 0.09763296693563461}
+{"call": 44609, "smiles": "O=C(Nc1ccccc1O)[C@H]1CCCN(c2cccc(Cl)c2)C1", "score": -0.9935683012008667, "best_so_far": 0.09763296693563461}
+{"call": 44610, "smiles": "CC(C)(C)CC(=O)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1", "score": -0.9068239331245422, "best_so_far": 0.09763296693563461}
+{"call": 44611, "smiles": "CC(C)(C)CC(=O)N1CCN(c2ccc(N3CCOC3=O)cc2)CC1", "score": -0.9678919911384583, "best_so_far": 0.09763296693563461}
+{"call": 44612, "smiles": "CC(C)(C)CC(=O)N1CCN(c2ccc(N3CCOC3=O)cc2)CC1", "score": -0.9715198874473572, "best_so_far": 0.09763296693563461}
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+{"call": 44614, "smiles": "Cc1ccc(C)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -1.102531909942627, "best_so_far": 0.09763296693563461}
+{"call": 44615, "smiles": "Cc1ccc(F)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -1.036697506904602, "best_so_far": 0.09763296693563461}
+{"call": 44616, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)n1", "score": -0.9348437786102295, "best_so_far": 0.09763296693563461}
+{"call": 44617, "smiles": "Nc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9180571436882019, "best_so_far": 0.09763296693563461}
+{"call": 44618, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.0986188650131226, "best_so_far": 0.09763296693563461}
+{"call": 44619, "smiles": "Nc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.981802761554718, "best_so_far": 0.09763296693563461}
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+{"call": 44621, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "score": -1.0692062377929688, "best_so_far": 0.09763296693563461}
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+{"call": 44625, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.857424259185791, "best_so_far": 0.09763296693563461}
+{"call": 44626, "smiles": "CNC=O", "score": -2.279036521911621, "best_so_far": 0.09763296693563461}
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+{"call": 44628, "smiles": "O=CNC[C@H]1CCCCO1", "score": -2.0064516067504883, "best_so_far": 0.09763296693563461}
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+{"call": 44630, "smiles": "O=CNCC1C[NH2+]C1", "score": -2.0720572471618652, "best_so_far": 0.09763296693563461}
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+{"call": 44632, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
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+{"call": 44636, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
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+{"call": 44638, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
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+{"call": 44641, "smiles": "C1CCCCC1", "score": -2.1823601722717285, "best_so_far": 0.09763296693563461}
+{"call": 44642, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
+{"call": 44643, "smiles": "CNS(=O)(=O)c1ccc(-c2ccccc2)cc1", "score": -1.659695029258728, "best_so_far": 0.09763296693563461}
+{"call": 44644, "smiles": "C1CCC1", "score": -2.2860047817230225, "best_so_far": 0.09763296693563461}
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+{"call": 44648, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
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+{"call": 44657, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
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+{"call": 44662, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
+{"call": 44663, "smiles": "O=CC=O", "score": -2.28806209564209, "best_so_far": 0.09763296693563461}
+{"call": 44664, "smiles": "CC(N)=O", "score": -2.2427542209625244, "best_so_far": 0.09763296693563461}
+{"call": 44665, "smiles": "O=CNCCO", "score": -2.1801655292510986, "best_so_far": 0.09763296693563461}
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+{"call": 44667, "smiles": "CNC(=O)c1ccccc1", "score": -2.0095102787017822, "best_so_far": 0.09763296693563461}
+{"call": 44668, "smiles": "CCc1ccc(OCC2=CC=C2)cc1", "score": -1.8298988342285156, "best_so_far": 0.09763296693563461}
+{"call": 44669, "smiles": "c1ccc(COc2ccc(N3CCCC3)cc2)cc1", "score": -1.6518796682357788, "best_so_far": 0.09763296693563461}
+{"call": 44670, "smiles": "O=CNc1cccc(Oc2ccccc2)c1", "score": -1.7736738920211792, "best_so_far": 0.09763296693563461}
+{"call": 44671, "smiles": "N", "score": -2.5096163749694824, "best_so_far": 0.09763296693563461}
+{"call": 44672, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
+{"call": 44673, "smiles": "CC(C)C", "score": -2.235089063644409, "best_so_far": 0.09763296693563461}
+{"call": 44674, "smiles": "CNC=O", "score": -2.2790353298187256, "best_so_far": 0.09763296693563461}
+{"call": 44675, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 44676, "smiles": "CCNC(=O)c1ccccc1", "score": -1.9743764400482178, "best_so_far": 0.09763296693563461}
+{"call": 44677, "smiles": "NC(=O)CNC=O", "score": -2.1081650257110596, "best_so_far": 0.09763296693563461}
+{"call": 44678, "smiles": "CC(C)CCc1ccc(NC(N)=O)cc1", "score": -1.733909010887146, "best_so_far": 0.09763296693563461}
+{"call": 44679, "smiles": "CCCN=C(O)COc1ccc(NC=O)cc1", "score": -1.7323951721191406, "best_so_far": 0.09763296693563461}
+{"call": 44680, "smiles": "CCOc1cccc(NC=O)c1", "score": -1.9490752220153809, "best_so_far": 0.09763296693563461}
+{"call": 44681, "smiles": "O=C1CCN1", "score": -2.2053568363189697, "best_so_far": 0.09763296693563461}
+{"call": 44682, "smiles": "CCc1cccc(NC(=O)N2CCCCC2)c1", "score": -1.6779048442840576, "best_so_far": 0.09763296693563461}
+{"call": 44683, "smiles": "CCc1cccc(C(N)=O)c1", "score": -1.8739619255065918, "best_so_far": 0.09763296693563461}
+{"call": 44684, "smiles": "C1CNCCN1", "score": -2.1599843502044678, "best_so_far": 0.09763296693563461}
+{"call": 44685, "smiles": "O=CNC1CCNCC1", "score": -2.0131261348724365, "best_so_far": 0.09763296693563461}
+{"call": 44686, "smiles": "C1C[NH2+]CCN1", "score": -2.1656582355499268, "best_so_far": 0.09763296693563461}
+{"call": 44687, "smiles": "CN1CCNCC1", "score": -2.0852065086364746, "best_so_far": 0.09763296693563461}
+{"call": 44688, "smiles": "CCO", "score": -2.375258684158325, "best_so_far": 0.09763296693563461}
+{"call": 44689, "smiles": "CNC=O", "score": -2.2692711353302, "best_so_far": 0.09763296693563461}
+{"call": 44690, "smiles": "Cc1ccc(OCc2ccccc2)cc1", "score": -1.7999178171157837, "best_so_far": 0.09763296693563461}
+{"call": 44691, "smiles": "O=CNCc1ccc(-c2ccccc2)cc1", "score": -1.751758098602295, "best_so_far": 0.09763296693563461}
+{"call": 44692, "smiles": "CCCC[NH+]1CC[C@@H](NC(=O)c2ccccc2)C1", "score": -1.6745853424072266, "best_so_far": 0.09763296693563461}
+{"call": 44693, "smiles": "CCc1cccc(N2CCN(C(N)=O)CC2)c1", "score": -1.5311706066131592, "best_so_far": 0.09763296693563461}
+{"call": 44694, "smiles": "O=CNc1ccccc1", "score": -2.0478341579437256, "best_so_far": 0.09763296693563461}
+{"call": 44695, "smiles": "CCc1ccccc1", "score": -2.079349994659424, "best_so_far": 0.09763296693563461}
+{"call": 44696, "smiles": "NC(=O)Nc1ccc(CC(=O)[O-])cc1", "score": -1.8273173570632935, "best_so_far": 0.09763296693563461}
+{"call": 44697, "smiles": "NC(=O)Nc1ccccc1", "score": -1.977474570274353, "best_so_far": 0.09763296693563461}
+{"call": 44698, "smiles": "NC(=O)c1ccc(O)cc1", "score": -1.9203479290008545, "best_so_far": 0.09763296693563461}
+{"call": 44699, "smiles": "O=CNc1ccc(O)cc1", "score": -1.9698542356491089, "best_so_far": 0.09763296693563461}
+{"call": 44700, "smiles": "CC(C)CCc1ccc(NC(N)=O)cc1", "score": -1.734226107597351, "best_so_far": 0.09763296693563461}
+{"call": 44701, "smiles": "CC(C)CCc1ccc(NC(N)=O)cc1", "score": -1.7344483137130737, "best_so_far": 0.09763296693563461}
+{"call": 44702, "smiles": "CC(C)CCN", "score": -2.117135763168335, "best_so_far": 0.09763296693563461}
+{"call": 44703, "smiles": "C=O", "score": -2.417513608932495, "best_so_far": 0.09763296693563461}
+{"call": 44704, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
+{"call": 44705, "smiles": "Cc1ncon1", "score": -2.1275525093078613, "best_so_far": 0.09763296693563461}
+{"call": 44706, "smiles": "O=CNc1cccc(-c2ccccc2)c1", "score": -1.7761961221694946, "best_so_far": 0.09763296693563461}
+{"call": 44707, "smiles": "CCOc1ccc(C[NH+]2CCNCC2)cc1", "score": -1.748186469078064, "best_so_far": 0.09763296693563461}
+{"call": 44708, "smiles": "CC[NH+]1CCN(c2ccc(OC)cc2)CC1", "score": -1.6915338039398193, "best_so_far": 0.09763296693563461}
+{"call": 44709, "smiles": "CCOc1ccc(C[NH+]2CCNCC2)cc1", "score": -1.7449169158935547, "best_so_far": 0.09763296693563461}
+{"call": 44710, "smiles": "CC", "score": -2.41433048248291, "best_so_far": 0.09763296693563461}
+{"call": 44711, "smiles": "CCc1ccccc1", "score": -2.0793490409851074, "best_so_far": 0.09763296693563461}
+{"call": 44712, "smiles": "NC(=O)c1cccc(C2=NC=N2)c1", "score": -1.7424888610839844, "best_so_far": 0.09763296693563461}
+{"call": 44713, "smiles": "CCc1cccc(N2CCC(NC=O)CC2)c1", "score": -1.6489893198013306, "best_so_far": 0.09763296693563461}
+{"call": 44714, "smiles": "NC(=O)Nc1cccc(CC(=O)[O-])c1", "score": -1.8282344341278076, "best_so_far": 0.09763296693563461}
+{"call": 44715, "smiles": "NC(=O)NCCc1ccc(F)cc1", "score": -1.842941403388977, "best_so_far": 0.09763296693563461}
+{"call": 44716, "smiles": "CCC(F)(F)F", "score": -2.028961420059204, "best_so_far": 0.09763296693563461}
+{"call": 44717, "smiles": "NC=O", "score": -2.332247734069824, "best_so_far": 0.09763296693563461}
+{"call": 44718, "smiles": "O=C(NC1CCCC1)c1ccc(O)cc1", "score": -1.728987455368042, "best_so_far": 0.09763296693563461}
+{"call": 44719, "smiles": "CCc1cccc(N2CCN(C(N)=O)CC2)c1", "score": -1.639005184173584, "best_so_far": 0.09763296693563461}
+{"call": 44720, "smiles": "CCc1cccc(N2CCN(C(N)=O)CC2)c1", "score": -1.5332362651824951, "best_so_far": 0.09763296693563461}
+{"call": 44721, "smiles": "CCc1cccc(N2CCN(C(N)=O)CC2)c1", "score": -1.5350931882858276, "best_so_far": 0.09763296693563461}
+{"call": 44722, "smiles": "CCc1cccc(N2CCN(C(N)=O)CC2)c1", "score": -1.5340689420700073, "best_so_far": 0.09763296693563461}
+{"call": 44723, "smiles": "CCc1cccc(C(=O)NC2CCNCC2)c1", "score": -1.6514179706573486, "best_so_far": 0.09763296693563461}
+{"call": 44724, "smiles": "CCc1cccc(NC(=O)C2CCNCC2)c1", "score": -1.6545389890670776, "best_so_far": 0.09763296693563461}
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+{"call": 44726, "smiles": "CCc1cccc(NC(=O)C2CCNCC2)c1", "score": -1.6551997661590576, "best_so_far": 0.09763296693563461}
+{"call": 44727, "smiles": "O=C(N[C@H]1CC[NH2+]C1)c1ccccc1", "score": -1.809562087059021, "best_so_far": 0.09763296693563461}
+{"call": 44728, "smiles": "O=C(N[C@H]1CC[NH2+]C1)c1ccccc1", "score": -1.8089104890823364, "best_so_far": 0.09763296693563461}
+{"call": 44729, "smiles": "CC[NH+]1CC[C@H](NC(=O)c2ccccc2)C1", "score": -1.7226284742355347, "best_so_far": 0.09763296693563461}
+{"call": 44730, "smiles": "CC[NH+]1CC[C@@H](NC(=O)c2ccccc2)C1", "score": -1.7219212055206299, "best_so_far": 0.09763296693563461}
+{"call": 44731, "smiles": "CC[NH+]1CCN(c2ccc(OC)cc2)CC1", "score": -1.6922224760055542, "best_so_far": 0.09763296693563461}
+{"call": 44732, "smiles": "CC[NH+]1CCN(c2ccc(OC)cc2)CC1", "score": -1.6924430131912231, "best_so_far": 0.09763296693563461}
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+{"call": 44734, "smiles": "O=C(Nc1ccc(O)cc1)C1CCCC1", "score": -1.7453902959823608, "best_so_far": 0.09763296693563461}
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+{"call": 44739, "smiles": "NC(=O)Nc1ccccc1", "score": -1.9774744510650635, "best_so_far": 0.09763296693563461}
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+{"call": 44746, "smiles": "CCc1nnc(-c2cccc(C(N)=O)c2)s1", "score": -1.3123440742492676, "best_so_far": 0.09763296693563461}
+{"call": 44747, "smiles": "NC(=O)c1ccccc1", "score": -1.9995477199554443, "best_so_far": 0.09763296693563461}
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+{"call": 44749, "smiles": "NC(=O)c1ccccc1", "score": -1.9995490312576294, "best_so_far": 0.09763296693563461}
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+{"call": 44751, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(N)c1", "score": -1.119966983795166, "best_so_far": 0.09763296693563461}
+{"call": 44752, "smiles": "Cc1cc(NC(=O)c2ccn(-c3cccc(F)c3)n2)no1", "score": -1.108344316482544, "best_so_far": 0.09763296693563461}
+{"call": 44753, "smiles": "O=C(C[NH+]1CCC(c2ccccc2)CC1)Nc1ccccc1F", "score": -1.2988471984863281, "best_so_far": 0.09763296693563461}
+{"call": 44754, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.242318034172058, "best_so_far": 0.09763296693563461}
+{"call": 44755, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172282814979553, "best_so_far": 0.09763296693563461}
+{"call": 44756, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.295222282409668, "best_so_far": 0.09763296693563461}
+{"call": 44757, "smiles": "Cc1ccc(-c2ccc(NC(=O)Cc3ccccc3)cc2)cc1", "score": -1.4624555110931396, "best_so_far": 0.09763296693563461}
+{"call": 44758, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3cccc(F)c3)CC2)cc1", "score": -1.3005493879318237, "best_so_far": 0.09763296693563461}
+{"call": 44759, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.8918871283531189, "best_so_far": 0.09763296693563461}
+{"call": 44760, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Nc2ccccc2F)CC1", "score": -0.9652838110923767, "best_so_far": 0.09763296693563461}
+{"call": 44761, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9180521965026855, "best_so_far": 0.09763296693563461}
+{"call": 44762, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.0547364950180054, "best_so_far": 0.09763296693563461}
+{"call": 44763, "smiles": "CN1CC[NH+](CC(=O)Nc2ccc(-c3ccccc3)cc2)CC1", "score": -1.4776328802108765, "best_so_far": 0.09763296693563461}
+{"call": 44764, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.1418125629425049, "best_so_far": 0.09763296693563461}
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+{"call": 44767, "smiles": "Cc1cccnc1C(=O)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.89347243309021, "best_so_far": 0.09763296693563461}
+{"call": 44768, "smiles": "Cc1cc(NCCc2ccc(Br)cc2)n(-c2ccccc2)n1", "score": -1.1004527807235718, "best_so_far": 0.09763296693563461}
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+{"call": 44771, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)C[C@@H]1C", "score": -1.1136711835861206, "best_so_far": 0.09763296693563461}
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+{"call": 44773, "smiles": "Fc1ccc([C@H]2C[C@@H]([NH2+]Cc3cccc(Br)c3)CCO2)cc1", "score": -1.1913906335830688, "best_so_far": 0.09763296693563461}
+{"call": 44774, "smiles": "C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Br)cc2)C1", "score": -1.1807388067245483, "best_so_far": 0.09763296693563461}
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+{"call": 44777, "smiles": "c1ccc(Cc2nc(-c3ccc(-c4ccccn4)cc3)no2)cc1", "score": -1.1441787481307983, "best_so_far": 0.09763296693563461}
+{"call": 44778, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.194975733757019, "best_so_far": 0.09763296693563461}
+{"call": 44779, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(O)c3)CC2)c2ncccc12", "score": -0.5833553075790405, "best_so_far": 0.09763296693563461}
+{"call": 44780, "smiles": "COc1ccc(C[NH+]2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)cc1", "score": -1.2676352262496948, "best_so_far": 0.09763296693563461}
+{"call": 44781, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(Cl)cc1", "score": -0.8856373429298401, "best_so_far": 0.09763296693563461}
+{"call": 44782, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1N", "score": -1.0751458406448364, "best_so_far": 0.09763296693563461}
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+{"call": 44784, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.397931843996048, "best_so_far": 0.09763296693563461}
+{"call": 44785, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8875650763511658, "best_so_far": 0.09763296693563461}
+{"call": 44786, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)on1", "score": -1.079378366470337, "best_so_far": 0.09763296693563461}
+{"call": 44787, "smiles": "Nc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9183014631271362, "best_so_far": 0.09763296693563461}
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+{"call": 44789, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -1.0503828525543213, "best_so_far": 0.09763296693563461}
+{"call": 44790, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "score": -0.9678611755371094, "best_so_far": 0.09763296693563461}
+{"call": 44791, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)on1", "score": -1.2278755903244019, "best_so_far": 0.09763296693563461}
+{"call": 44792, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -1.0630505084991455, "best_so_far": 0.09763296693563461}
+{"call": 44793, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(I)cc1F", "score": -0.9143628478050232, "best_so_far": 0.09763296693563461}
+{"call": 44794, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccsc2)CC1", "score": -1.0736596584320068, "best_so_far": 0.09763296693563461}
+{"call": 44795, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.3385019302368164, "best_so_far": 0.09763296693563461}
+{"call": 44796, "smiles": "Cc1cc(O)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.2119420766830444, "best_so_far": 0.09763296693563461}
+{"call": 44797, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.1106914281845093, "best_so_far": 0.09763296693563461}
+{"call": 44798, "smiles": "Cc1cccc(CNC(=O)[C@@H]2CCC3(CCOCC3)O2)c1", "score": -1.5916575193405151, "best_so_far": 0.09763296693563461}
+{"call": 44799, "smiles": "CS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCCCO2)o1", "score": -1.612022042274475, "best_so_far": 0.09763296693563461}
+{"call": 44800, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.2835203409194946, "best_so_far": 0.09763296693563461}
+{"call": 44801, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.065456509590149, "best_so_far": 0.09763296693563461}
+{"call": 44802, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Br)CC1", "score": -0.9309710264205933, "best_so_far": 0.09763296693563461}
+{"call": 44803, "smiles": "CC(C)C(O)=NCC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.9608471989631653, "best_so_far": 0.09763296693563461}
+{"call": 44804, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0535931587219238, "best_so_far": 0.09763296693563461}
+{"call": 44805, "smiles": "O=C(c1cccc(Br)c1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9101948142051697, "best_so_far": 0.09763296693563461}
+{"call": 44806, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)no1", "score": -1.2120311260223389, "best_so_far": 0.09763296693563461}
+{"call": 44807, "smiles": "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "score": -1.5495531558990479, "best_so_far": 0.09763296693563461}
+{"call": 44808, "smiles": "Fc1ccc(CNc2ccccc2-c2ccc(F)cc2)cc1", "score": -1.2812978029251099, "best_so_far": 0.09763296693563461}
+{"call": 44809, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9971555471420288, "best_so_far": 0.09763296693563461}
+{"call": 44810, "smiles": "Cc1ccc(-c2nnc3c(n2)CN(C(=O)c2ccc(F)cc2)CC3)cc1", "score": -0.25729748606681824, "best_so_far": 0.09763296693563461}
+{"call": 44811, "smiles": "NC(=O)c1ccc(C(F)(F)F)cc1", "score": -1.7345036268234253, "best_so_far": 0.09763296693563461}
+{"call": 44812, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1", "score": -1.0816893577575684, "best_so_far": 0.09763296693563461}
+{"call": 44813, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.822676956653595, "best_so_far": 0.09763296693563461}
+{"call": 44814, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)cc1", "score": -0.3961438238620758, "best_so_far": 0.09763296693563461}
+{"call": 44815, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCOC2(CCCCC2)C1", "score": -1.1023719310760498, "best_so_far": 0.09763296693563461}
+{"call": 44816, "smiles": "O=C(c1ccc(F)cc1)N1CCO[C@@]2(CCCN(c3ccccc3)C2)C1", "score": -1.2892062664031982, "best_so_far": 0.09763296693563461}
+{"call": 44817, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCc4cc(F)ccc4C3)cc2)cc1", "score": -0.7458053231239319, "best_so_far": 0.09763296693563461}
+{"call": 44818, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(O)ccc4c3)CC2)cc1", "score": -0.7529571056365967, "best_so_far": 0.09763296693563461}
+{"call": 44819, "smiles": "C[NH+]1CC[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1(C)C", "score": -0.6790893077850342, "best_so_far": 0.09763296693563461}
+{"call": 44820, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5986019968986511, "best_so_far": 0.09763296693563461}
+{"call": 44821, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6598904132843018, "best_so_far": 0.09763296693563461}
+{"call": 44822, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5091068744659424, "best_so_far": 0.09763296693563461}
+{"call": 44823, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC2(CCOCC2)CC1", "score": -1.0487412214279175, "best_so_far": 0.09763296693563461}
+{"call": 44824, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3502149283885956, "best_so_far": 0.09763296693563461}
+{"call": 44825, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.7444881200790405, "best_so_far": 0.09763296693563461}
+{"call": 44826, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.526305079460144, "best_so_far": 0.09763296693563461}
+{"call": 44827, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5840454697608948, "best_so_far": 0.09763296693563461}
+{"call": 44828, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5265839099884033, "best_so_far": 0.09763296693563461}
+{"call": 44829, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5319408774375916, "best_so_far": 0.09763296693563461}
+{"call": 44830, "smiles": "O=C(c1ccccc1Br)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9422805905342102, "best_so_far": 0.09763296693563461}
+{"call": 44831, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1681642532348633, "best_so_far": 0.09763296693563461}
+{"call": 44832, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.28058573603630066, "best_so_far": 0.09763296693563461}
+{"call": 44833, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4110095500946045, "best_so_far": 0.09763296693563461}
+{"call": 44834, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -0.9993079304695129, "best_so_far": 0.09763296693563461}
+{"call": 44835, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -0.9000319838523865, "best_so_far": 0.09763296693563461}
+{"call": 44836, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0273033380508423, "best_so_far": 0.09763296693563461}
+{"call": 44837, "smiles": "CN1CC[C@@H](C(=O)Nc2ccc(-c3ccccc3)cc2)C1=O", "score": -1.2165324687957764, "best_so_far": 0.09763296693563461}
+{"call": 44838, "smiles": "Cc1ccc(C(=O)N[C@H]2C[NH+](C)C[C@@H]2c2ccccc2)s1", "score": -1.1522431373596191, "best_so_far": 0.09763296693563461}
+{"call": 44839, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(I)cc1F", "score": -0.9377316832542419, "best_so_far": 0.09763296693563461}
+{"call": 44840, "smiles": "Cc1ccc(NC(=O)N2CC[NH2+]C[C@H]2c2ccccc2)c(F)c1", "score": -1.0179961919784546, "best_so_far": 0.09763296693563461}
+{"call": 44841, "smiles": "Nc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -0.9402467012405396, "best_so_far": 0.09763296693563461}
+{"call": 44842, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccoc2)CC1", "score": -1.1786553859710693, "best_so_far": 0.09763296693563461}
+{"call": 44843, "smiles": "O=C([O-])C1CCN(C(=O)c2ccccc2-c2nn[n-]n2)CC1", "score": -0.9548288583755493, "best_so_far": 0.09763296693563461}
+{"call": 44844, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.1866322755813599, "best_so_far": 0.09763296693563461}
+{"call": 44845, "smiles": "CC([NH3+])C1CCN(C(=O)c2ccccc2N2CCCCC2)CC1", "score": -0.9694865942001343, "best_so_far": 0.09763296693563461}
+{"call": 44846, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4353680908679962, "best_so_far": 0.09763296693563461}
+{"call": 44847, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.5547649264335632, "best_so_far": 0.09763296693563461}
+{"call": 44848, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(C)cc1Cl", "score": -0.37081441283226013, "best_so_far": 0.09763296693563461}
+{"call": 44849, "smiles": "Cc1ccc(N2CCN(C(=O)c3nc4ccccc4nc3C)CC2)cc1", "score": -0.41859176754951477, "best_so_far": 0.09763296693563461}
+{"call": 44850, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45488038659095764, "best_so_far": 0.09763296693563461}
+{"call": 44851, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7930561304092407, "best_so_far": 0.09763296693563461}
+{"call": 44852, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5534735918045044, "best_so_far": 0.09763296693563461}
+{"call": 44853, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4868439733982086, "best_so_far": 0.09763296693563461}
+{"call": 44854, "smiles": "O=C(c1ccc(O)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.5398761630058289, "best_so_far": 0.09763296693563461}
+{"call": 44855, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CC[C@@H]1c1ccc(F)cc1", "score": -0.7392128109931946, "best_so_far": 0.09763296693563461}
+{"call": 44856, "smiles": "Cc1ccc(-c2ccc3c(n2)CCN(C(=O)c2ccc(Cl)cc2)C3)cc1", "score": -0.4403218924999237, "best_so_far": 0.09763296693563461}
+{"call": 44857, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(Cl)cc1", "score": -0.6734163165092468, "best_so_far": 0.09763296693563461}
+{"call": 44858, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.47349095344543457, "best_so_far": 0.09763296693563461}
+{"call": 44859, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5380178093910217, "best_so_far": 0.09763296693563461}
+{"call": 44860, "smiles": "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3998003602027893, "best_so_far": 0.09763296693563461}
+{"call": 44861, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6226680278778076, "best_so_far": 0.09763296693563461}
+{"call": 44862, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -1.0577996969223022, "best_so_far": 0.09763296693563461}
+{"call": 44863, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c1", "score": -0.797211766242981, "best_so_far": 0.09763296693563461}
+{"call": 44864, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.8296769261360168, "best_so_far": 0.09763296693563461}
+{"call": 44865, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8619130849838257, "best_so_far": 0.09763296693563461}
+{"call": 44866, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4252660572528839, "best_so_far": 0.09763296693563461}
+{"call": 44867, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5982831120491028, "best_so_far": 0.09763296693563461}
+{"call": 44868, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.523695170879364, "best_so_far": 0.09763296693563461}
+{"call": 44869, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44669124484062195, "best_so_far": 0.09763296693563461}
+{"call": 44870, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6482316255569458, "best_so_far": 0.09763296693563461}
+{"call": 44871, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4212385416030884, "best_so_far": 0.09763296693563461}
+{"call": 44872, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5334538221359253, "best_so_far": 0.09763296693563461}
+{"call": 44873, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6899319887161255, "best_so_far": 0.09763296693563461}
+{"call": 44874, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2n1", "score": -0.4998437166213989, "best_so_far": 0.09763296693563461}
+{"call": 44875, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45037195086479187, "best_so_far": 0.09763296693563461}
+{"call": 44876, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2n1", "score": -0.6492883563041687, "best_so_far": 0.09763296693563461}
+{"call": 44877, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6178537011146545, "best_so_far": 0.09763296693563461}
+{"call": 44878, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2963955402374268, "best_so_far": 0.09763296693563461}
+{"call": 44879, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.8860867023468018, "best_so_far": 0.09763296693563461}
+{"call": 44880, "smiles": "Cc1nc2cc(NC(=O)CSc3ccccc3)ccc2[nH]1", "score": -1.1577893495559692, "best_so_far": 0.09763296693563461}
+{"call": 44881, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2)cc1", "score": -1.061070442199707, "best_so_far": 0.09763296693563461}
+{"call": 44882, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CC[NH+]3CCCCC3)CC2)cc1", "score": -1.3590668439865112, "best_so_far": 0.09763296693563461}
+{"call": 44883, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.1404976844787598, "best_so_far": 0.09763296693563461}
+{"call": 44884, "smiles": "Cc1ccc(F)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.047960877418518, "best_so_far": 0.09763296693563461}
+{"call": 44885, "smiles": "CC(C)(C)CC(=O)Nc1ccc(-c2nc3ccc(Cl)cc3o2)cc1", "score": -0.7538666725158691, "best_so_far": 0.09763296693563461}
+{"call": 44886, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "score": -1.3615572452545166, "best_so_far": 0.09763296693563461}
+{"call": 44887, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.268320918083191, "best_so_far": 0.09763296693563461}
+{"call": 44888, "smiles": "COc1ccc(CCC(=O)Nc2ccc(I)cc2C)cc1", "score": -1.240121603012085, "best_so_far": 0.09763296693563461}
+{"call": 44889, "smiles": "O=C(Nc1ccc(O)nc1)N1CCC[C@@H](c2ccccc2Cl)C1", "score": -1.0393638610839844, "best_so_far": 0.09763296693563461}
+{"call": 44890, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.1893659830093384, "best_so_far": 0.09763296693563461}
+{"call": 44891, "smiles": "O=C(Nc1nc2ccccc2[nH]1)c1ccc(-c2nnco2)cc1", "score": -0.9661998748779297, "best_so_far": 0.09763296693563461}
+{"call": 44892, "smiles": "Cc1sccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.7074257135391235, "best_so_far": 0.09763296693563461}
+{"call": 44893, "smiles": "Cc1ccc(-c2ccc(C(=O)NCC(=O)O)cc2)cc1", "score": -1.521243929862976, "best_so_far": 0.09763296693563461}
+{"call": 44894, "smiles": "c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCCC[C@@H]1C1CCCCC1", "score": -0.9360923171043396, "best_so_far": 0.09763296693563461}
+{"call": 44895, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.126233458518982, "best_so_far": 0.09763296693563461}
+{"call": 44896, "smiles": "O=C(NCc1cccc(Cl)c1)N1CCC2(CCOCC2)C1", "score": -1.505930781364441, "best_so_far": 0.09763296693563461}
+{"call": 44897, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3N)CC2)c1", "score": -1.1683229207992554, "best_so_far": 0.09763296693563461}
+{"call": 44898, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1772465705871582, "best_so_far": 0.09763296693563461}
+{"call": 44899, "smiles": "Oc1nc(NCc2ccc(F)cc2)cc(-c2ccccc2)n1", "score": -1.0804890394210815, "best_so_far": 0.09763296693563461}
+{"call": 44900, "smiles": "C[C@@H]1C[C@H](NC(=O)c2csc(-c3cccs3)n2)C[C@H](C)O1", "score": -1.0086339712142944, "best_so_far": 0.09763296693563461}
+{"call": 44901, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2s1", "score": -0.8600794672966003, "best_so_far": 0.09763296693563461}
+{"call": 44902, "smiles": "CS(=O)(=O)C1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1", "score": -0.9712423086166382, "best_so_far": 0.09763296693563461}
+{"call": 44903, "smiles": "N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1", "score": -1.3696777820587158, "best_so_far": 0.09763296693563461}
+{"call": 44904, "smiles": "CCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.684319019317627, "best_so_far": 0.09763296693563461}
+{"call": 44905, "smiles": "O=C1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)C1", "score": -1.1698042154312134, "best_so_far": 0.09763296693563461}
+{"call": 44906, "smiles": "CC(C)C(=O)N1CCC(NC(=O)CCc2ccccc2)CC1", "score": -1.4373811483383179, "best_so_far": 0.09763296693563461}
+{"call": 44907, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172529578208923, "best_so_far": 0.09763296693563461}
+{"call": 44908, "smiles": "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(Br)cc1", "score": -1.4767084121704102, "best_so_far": 0.09763296693563461}
+{"call": 44909, "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)c1ccc(F)cc1", "score": -1.503284215927124, "best_so_far": 0.09763296693563461}
+{"call": 44910, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.042755365371704, "best_so_far": 0.09763296693563461}
+{"call": 44911, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.6216142773628235, "best_so_far": 0.09763296693563461}
+{"call": 44912, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(C)c3)CC2)cn1", "score": -1.0703638792037964, "best_so_far": 0.09763296693563461}
+{"call": 44913, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ncccc12", "score": -0.4714844226837158, "best_so_far": 0.09763296693563461}
+{"call": 44914, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1133487224578857, "best_so_far": 0.09763296693563461}
+{"call": 44915, "smiles": "Cn1cc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.149651050567627, "best_so_far": 0.09763296693563461}
+{"call": 44916, "smiles": "Cc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1379330158233643, "best_so_far": 0.09763296693563461}
+{"call": 44917, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "score": -1.196933388710022, "best_so_far": 0.09763296693563461}
+{"call": 44918, "smiles": "C=CC(=O)NC[C@H]1CCC[NH+](C)C1", "score": -1.8209037780761719, "best_so_far": 0.09763296693563461}
+{"call": 44919, "smiles": "CC(C)[C@@H](C(=O)NC[C@H]1CCC[NH+](C)C1)c1ccccc1", "score": -1.53176748752594, "best_so_far": 0.09763296693563461}
+{"call": 44920, "smiles": "CC(C)(CC(=O)NCc1cccc(F)n1)c1ccccc1", "score": -1.408997893333435, "best_so_far": 0.09763296693563461}
+{"call": 44921, "smiles": "CC(C)(C)CC(=O)NC[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.5614701509475708, "best_so_far": 0.09763296693563461}
+{"call": 44922, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.025862216949463, "best_so_far": 0.09763296693563461}
+{"call": 44923, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccncc3F)CC2)cc1", "score": -1.0182831287384033, "best_so_far": 0.09763296693563461}
+{"call": 44924, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)OCCO2", "score": -1.2146505117416382, "best_so_far": 0.09763296693563461}
+{"call": 44925, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0145258903503418, "best_so_far": 0.09763296693563461}
+{"call": 44926, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1cccc(F)c1", "score": -1.2796183824539185, "best_so_far": 0.09763296693563461}
+{"call": 44927, "smiles": "Cc1ccc([C@H]2C[C@@H](NC(=O)c3ccccc3F)CCO2)cc1", "score": -1.138992428779602, "best_so_far": 0.09763296693563461}
+{"call": 44928, "smiles": "O=C(NC1CCN(C2CCCC2=O)CC1)c1ccc(Br)cc1", "score": -0.9654675722122192, "best_so_far": 0.09763296693563461}
+{"call": 44929, "smiles": "Cc1cccc(C(=O)N[C@H]2C[C@H](c3cccc(F)c3)C2)c1", "score": -1.1741434335708618, "best_so_far": 0.09763296693563461}
+{"call": 44930, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.0324453115463257, "best_so_far": 0.09763296693563461}
+{"call": 44931, "smiles": "C[C@@](O)(CNC(=O)c1ccc(N)cc1)c1ccc(Cl)cc1", "score": -1.314462661743164, "best_so_far": 0.09763296693563461}
+{"call": 44932, "smiles": "Cc1cc[nH]c1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1", "score": -1.080904483795166, "best_so_far": 0.09763296693563461}
+{"call": 44933, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.014753818511963, "best_so_far": 0.09763296693563461}
+{"call": 44934, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2Cc2ccc(C)s2)no1", "score": -1.158397912979126, "best_so_far": 0.09763296693563461}
+{"call": 44935, "smiles": "CC(C)(CC(=O)NCC1CCCCC1)c1ccc(Br)cc1", "score": -1.3561524152755737, "best_so_far": 0.09763296693563461}
+{"call": 44936, "smiles": "O=C(O)CN1CCN(Cc2ccc(N3CCCCC3)cc2)CC1", "score": -1.5176301002502441, "best_so_far": 0.09763296693563461}
+{"call": 44937, "smiles": "CC(C)(O)CC(=O)NC1CC[NH+](CC2CCCCC2)CC1", "score": -1.5763732194900513, "best_so_far": 0.09763296693563461}
+{"call": 44938, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(-c3ccc(F)cc3)nc2)CC1", "score": -1.0397348403930664, "best_so_far": 0.09763296693563461}
+{"call": 44939, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)no1", "score": -1.3488115072250366, "best_so_far": 0.09763296693563461}
+{"call": 44940, "smiles": "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(Cl)cc1", "score": -1.4199460744857788, "best_so_far": 0.09763296693563461}
+{"call": 44941, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8237425088882446, "best_so_far": 0.09763296693563461}
+{"call": 44942, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1948950290679932, "best_so_far": 0.09763296693563461}
+{"call": 44943, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1378753185272217, "best_so_far": 0.09763296693563461}
+{"call": 44944, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1851966381072998, "best_so_far": 0.09763296693563461}
+{"call": 44945, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3cccc(F)c3)CC2)c1", "score": -0.8805801272392273, "best_so_far": 0.09763296693563461}
+{"call": 44946, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(F)c2)CC1", "score": -0.8207182288169861, "best_so_far": 0.09763296693563461}
+{"call": 44947, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.673697829246521, "best_so_far": 0.09763296693563461}
+{"call": 44948, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1", "score": -1.0800559520721436, "best_so_far": 0.09763296693563461}
+{"call": 44949, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0189645290374756, "best_so_far": 0.09763296693563461}
+{"call": 44950, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584767818450928, "best_so_far": 0.09763296693563461}
+{"call": 44951, "smiles": "O=C(c1ccc2ccc(O)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5181041359901428, "best_so_far": 0.09763296693563461}
+{"call": 44952, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.7420337200164795, "best_so_far": 0.09763296693563461}
+{"call": 44953, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.109401822090149, "best_so_far": 0.09763296693563461}
+{"call": 44954, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cn1", "score": -1.0003609657287598, "best_so_far": 0.09763296693563461}
+{"call": 44955, "smiles": "O=C(N[C@H]1CC12CCC2)c1ccc(N2CCOCC2)cc1", "score": -1.4731814861297607, "best_so_far": 0.09763296693563461}
+{"call": 44956, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.0227445363998413, "best_so_far": 0.09763296693563461}
+{"call": 44957, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(N)cc2)CC1", "score": -1.0432078838348389, "best_so_far": 0.09763296693563461}
+{"call": 44958, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0324383974075317, "best_so_far": 0.09763296693563461}
+{"call": 44959, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.02798330783844, "best_so_far": 0.09763296693563461}
+{"call": 44960, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2057462930679321, "best_so_far": 0.09763296693563461}
+{"call": 44961, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0145721435546875, "best_so_far": 0.09763296693563461}
+{"call": 44962, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2423707246780396, "best_so_far": 0.09763296693563461}
+{"call": 44963, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.2835211753845215, "best_so_far": 0.09763296693563461}
+{"call": 44964, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.497639536857605, "best_so_far": 0.09763296693563461}
+{"call": 44965, "smiles": "O=C(NC[C@H](O)Cc1ccc(O)cc1)c1cccc(Br)c1", "score": -1.4054157733917236, "best_so_far": 0.09763296693563461}
+{"call": 44966, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ncccc3C)CC2)cc1", "score": -1.07122004032135, "best_so_far": 0.09763296693563461}
+{"call": 44967, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0328949689865112, "best_so_far": 0.09763296693563461}
+{"call": 44968, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0577342510223389, "best_so_far": 0.09763296693563461}
+{"call": 44969, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.15895676612854, "best_so_far": 0.09763296693563461}
+{"call": 44970, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8728882670402527, "best_so_far": 0.09763296693563461}
+{"call": 44971, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9399305582046509, "best_so_far": 0.09763296693563461}
+{"call": 44972, "smiles": "Cc1occc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.8764631152153015, "best_so_far": 0.09763296693563461}
+{"call": 44973, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1674363613128662, "best_so_far": 0.09763296693563461}
+{"call": 44974, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5328440070152283, "best_so_far": 0.09763296693563461}
+{"call": 44975, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5301850438117981, "best_so_far": 0.09763296693563461}
+{"call": 44976, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.40398505330085754, "best_so_far": 0.09763296693563461}
+{"call": 44977, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273492336273193, "best_so_far": 0.09763296693563461}
+{"call": 44978, "smiles": "O=C(c1ccc(O)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5191660523414612, "best_so_far": 0.09763296693563461}
+{"call": 44979, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6008341312408447, "best_so_far": 0.09763296693563461}
+{"call": 44980, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.41632384061813354, "best_so_far": 0.09763296693563461}
+{"call": 44981, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6883073449134827, "best_so_far": 0.09763296693563461}
+{"call": 44982, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5418267846107483, "best_so_far": 0.09763296693563461}
+{"call": 44983, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7709947824478149, "best_so_far": 0.09763296693563461}
+{"call": 44984, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44368013739585876, "best_so_far": 0.09763296693563461}
+{"call": 44985, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.497326523065567, "best_so_far": 0.09763296693563461}
+{"call": 44986, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2n1", "score": -0.48772916197776794, "best_so_far": 0.09763296693563461}
+{"call": 44987, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21", "score": -0.6474921107292175, "best_so_far": 0.09763296693563461}
+{"call": 44988, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3cccc(F)c3)CC2)c1", "score": -0.8881036043167114, "best_so_far": 0.09763296693563461}
+{"call": 44989, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2c1", "score": -0.5964378714561462, "best_so_far": 0.09763296693563461}
+{"call": 44990, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9678753018379211, "best_so_far": 0.09763296693563461}
+{"call": 44991, "smiles": "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.859541118144989, "best_so_far": 0.09763296693563461}
+{"call": 44992, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1292781829833984, "best_so_far": 0.09763296693563461}
+{"call": 44993, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9788506031036377, "best_so_far": 0.09763296693563461}
+{"call": 44994, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9600425362586975, "best_so_far": 0.09763296693563461}
+{"call": 44995, "smiles": "Cc1occc1C(=O)N1CC[NH+](Cc2ccc(F)cc2Cl)CC1", "score": -0.7808457016944885, "best_so_far": 0.09763296693563461}
+{"call": 44996, "smiles": "O=C(c1cccnc1Br)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.838042140007019, "best_so_far": 0.09763296693563461}
+{"call": 44997, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3occc3C)CC2)c(F)c1", "score": -0.9100103378295898, "best_so_far": 0.09763296693563461}
+{"call": 44998, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21", "score": -0.5451352596282959, "best_so_far": 0.09763296693563461}
+{"call": 44999, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.6756988167762756, "best_so_far": 0.09763296693563461}
+{"call": 45000, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.5053443908691406, "best_so_far": 0.09763296693563461}
+{"call": 45001, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2c1", "score": -0.596495509147644, "best_so_far": 0.09763296693563461}
+{"call": 45002, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.3398844003677368, "best_so_far": 0.09763296693563461}
+{"call": 45003, "smiles": "Cc1ocnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2F)CC1", "score": -0.8125936388969421, "best_so_far": 0.09763296693563461}
+{"call": 45004, "smiles": "Cc1ncccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8955791592597961, "best_so_far": 0.09763296693563461}
+{"call": 45005, "smiles": "O=C(c1ncccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0437980890274048, "best_so_far": 0.09763296693563461}
+{"call": 45006, "smiles": "COc1ccc(NC(=O)CCc2ccc(F)c(Br)c2)cc1", "score": -1.3019884824752808, "best_so_far": 0.09763296693563461}
+{"call": 45007, "smiles": "Cc1nnc(NC(=O)Cc2ccc(-c3nn[n-]n3)cc2)s1", "score": -0.8221158981323242, "best_so_far": 0.09763296693563461}
+{"call": 45008, "smiles": "Nc1ccc(CNC(=O)CCCc2ccc(F)cc2)cc1", "score": -1.5194462537765503, "best_so_far": 0.09763296693563461}
+{"call": 45009, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0472086668014526, "best_so_far": 0.09763296693563461}
+{"call": 45010, "smiles": "NC(=O)c1ccccc1", "score": -1.9886231422424316, "best_so_far": 0.09763296693563461}
+{"call": 45011, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.9010210633277893, "best_so_far": 0.09763296693563461}
+{"call": 45012, "smiles": "C[C@@H]1C[C@H](NC(=O)c2ccc(N)cc2)CCN1c1ccccc1", "score": -1.19437575340271, "best_so_far": 0.09763296693563461}
+{"call": 45013, "smiles": "C[C@@H]1C[NH+](CC(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)C[C@H](C)O1", "score": -1.0999877452850342, "best_so_far": 0.09763296693563461}
+{"call": 45014, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0784333944320679, "best_so_far": 0.09763296693563461}
+{"call": 45015, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1F)c1ccc(F)cc1", "score": -1.0292421579360962, "best_so_far": 0.09763296693563461}
+{"call": 45016, "smiles": "COC(=O)CCc1ccc(NCc2ccccc2)cc1", "score": -1.6455439329147339, "best_so_far": 0.09763296693563461}
+{"call": 45017, "smiles": "Cc1sccc1C(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1", "score": -0.9261165857315063, "best_so_far": 0.09763296693563461}
+{"call": 45018, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9721177220344543, "best_so_far": 0.09763296693563461}
+{"call": 45019, "smiles": "O=C1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCN1", "score": -1.4165514707565308, "best_so_far": 0.09763296693563461}
+{"call": 45020, "smiles": "O=C(Nc1ccc(F)cc1)C1(c2ccc(F)cc2)CCC1", "score": -1.3634436130523682, "best_so_far": 0.09763296693563461}
+{"call": 45021, "smiles": "CC(=O)N[C@H]1CCCN(C(=O)Cc2ccc(Cl)cc2)C1", "score": -1.296804666519165, "best_so_far": 0.09763296693563461}
+{"call": 45022, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -1.1273375749588013, "best_so_far": 0.09763296693563461}
+{"call": 45023, "smiles": "O=C(Nc1ccccc1Br)N1CC[NH2+]C[C@H]1c1ccc(F)cc1", "score": -0.9271621108055115, "best_so_far": 0.09763296693563461}
+{"call": 45024, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.0113624334335327, "best_so_far": 0.09763296693563461}
+{"call": 45025, "smiles": "CCC(=O)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1", "score": -1.502071499824524, "best_so_far": 0.09763296693563461}
+{"call": 45026, "smiles": "Cc1ccc(CNC(=O)N2CCc3nn(C)cc3C2)cc1", "score": -1.0064847469329834, "best_so_far": 0.09763296693563461}
+{"call": 45027, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](CC(F)(F)F)C2)cc1", "score": -1.2212224006652832, "best_so_far": 0.09763296693563461}
+{"call": 45028, "smiles": "CC(C)(O)[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2F)C1", "score": -1.0422611236572266, "best_so_far": 0.09763296693563461}
+{"call": 45029, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.2750921249389648, "best_so_far": 0.09763296693563461}
+{"call": 45030, "smiles": "O=C(O)c1ccc(OCC(O)=NCCc2ccccc2)cc1", "score": -1.553096055984497, "best_so_far": 0.09763296693563461}
+{"call": 45031, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.235050916671753, "best_so_far": 0.09763296693563461}
+{"call": 45032, "smiles": "O=C(Nc1cccc2[nH]ccc12)c1cccc(-c2nn[n-]n2)c1", "score": -0.8745883703231812, "best_so_far": 0.09763296693563461}
+{"call": 45033, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)ns1", "score": -0.9071861505508423, "best_so_far": 0.09763296693563461}
+{"call": 45034, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.2110038995742798, "best_so_far": 0.09763296693563461}
+{"call": 45035, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2753223180770874, "best_so_far": 0.09763296693563461}
+{"call": 45036, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8222429156303406, "best_so_far": 0.09763296693563461}
+{"call": 45037, "smiles": "Cc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1", "score": -1.0980879068374634, "best_so_far": 0.09763296693563461}
+{"call": 45038, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "score": -1.2108826637268066, "best_so_far": 0.09763296693563461}
+{"call": 45039, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.6908165216445923, "best_so_far": 0.09763296693563461}
+{"call": 45040, "smiles": "CC1CCC(NCc2ccc(N3CCN(C)CC3)cc2)CC1", "score": -1.2345354557037354, "best_so_far": 0.09763296693563461}
+{"call": 45041, "smiles": "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.5451757907867432, "best_so_far": 0.09763296693563461}
+{"call": 45042, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382986307144165, "best_so_far": 0.09763296693563461}
+{"call": 45043, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(N)cc2)cc1", "score": -1.0278788805007935, "best_so_far": 0.09763296693563461}
+{"call": 45044, "smiles": "Nc1ccc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)nn1", "score": -1.0278345346450806, "best_so_far": 0.09763296693563461}
+{"call": 45045, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3cnn(C)c3)n2)cc1", "score": -1.1504943370819092, "best_so_far": 0.09763296693563461}
+{"call": 45046, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2572433948516846, "best_so_far": 0.09763296693563461}
+{"call": 45047, "smiles": "O=C(NCCN=C(O)Cc1ccc(Br)cc1)c1ccccc1", "score": -1.427679181098938, "best_so_far": 0.09763296693563461}
+{"call": 45048, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)no1", "score": -1.1801927089691162, "best_so_far": 0.09763296693563461}
+{"call": 45049, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.2401456832885742, "best_so_far": 0.09763296693563461}
+{"call": 45050, "smiles": "Cc1csc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1", "score": -1.1492663621902466, "best_so_far": 0.09763296693563461}
+{"call": 45051, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.163568139076233, "best_so_far": 0.09763296693563461}
+{"call": 45052, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339555025100708, "best_so_far": 0.09763296693563461}
+{"call": 45053, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4161207973957062, "best_so_far": 0.09763296693563461}
+{"call": 45054, "smiles": "Cc1ccc([C@@H]2C[C@H](NC(=O)c3ccccc3Br)CCO2)cc1", "score": -1.050080418586731, "best_so_far": 0.09763296693563461}
+{"call": 45055, "smiles": "CC(=O)Nc1ccc(C(=O)N2CC[C@@H](C3CC3)C2)cc1", "score": -1.3937335014343262, "best_so_far": 0.09763296693563461}
+{"call": 45056, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0290378332138062, "best_so_far": 0.09763296693563461}
+{"call": 45057, "smiles": "O=C(Nc1ccc(-c2ccc([O-])cc2)cc1)c1ncccc1O", "score": -1.1021463871002197, "best_so_far": 0.09763296693563461}
+{"call": 45058, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -0.8871069550514221, "best_so_far": 0.09763296693563461}
+{"call": 45059, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2525451183319092, "best_so_far": 0.09763296693563461}
+{"call": 45060, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.0721516609191895, "best_so_far": 0.09763296693563461}
+{"call": 45061, "smiles": "Cc1ccc(C(=O)CNC(=O)c2cccc(F)c2)cc1", "score": -1.349723219871521, "best_so_far": 0.09763296693563461}
+{"call": 45062, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(I)cc2)no1", "score": -0.9618722796440125, "best_so_far": 0.09763296693563461}
+{"call": 45063, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9308658838272095, "best_so_far": 0.09763296693563461}
+{"call": 45064, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1166092157363892, "best_so_far": 0.09763296693563461}
+{"call": 45065, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cn1", "score": -1.1105082035064697, "best_so_far": 0.09763296693563461}
+{"call": 45066, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.272896647453308, "best_so_far": 0.09763296693563461}
+{"call": 45067, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)c1", "score": -0.43234387040138245, "best_so_far": 0.09763296693563461}
+{"call": 45068, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.052046775817871, "best_so_far": 0.09763296693563461}
+{"call": 45069, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9552969932556152, "best_so_far": 0.09763296693563461}
+{"call": 45070, "smiles": "CC(C)C(C)C(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1", "score": -0.8185946941375732, "best_so_far": 0.09763296693563461}
+{"call": 45071, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8506672382354736, "best_so_far": 0.09763296693563461}
+{"call": 45072, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.668377697467804, "best_so_far": 0.09763296693563461}
+{"call": 45073, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.7389624118804932, "best_so_far": 0.09763296693563461}
+{"call": 45074, "smiles": "O=C(c1cccc(F)c1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.9353613257408142, "best_so_far": 0.09763296693563461}
+{"call": 45075, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.769800066947937, "best_so_far": 0.09763296693563461}
+{"call": 45076, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2n1", "score": -0.4110114872455597, "best_so_far": 0.09763296693563461}
+{"call": 45077, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1357403993606567, "best_so_far": 0.09763296693563461}
+{"call": 45078, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274225354194641, "best_so_far": 0.09763296693563461}
+{"call": 45079, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8670746684074402, "best_so_far": 0.09763296693563461}
+{"call": 45080, "smiles": "O=C(CN1CCN(c2ccc(F)cc2)CC1)N1CCOc2ccccc21", "score": -0.87626051902771, "best_so_far": 0.09763296693563461}
+{"call": 45081, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8522289395332336, "best_so_far": 0.09763296693563461}
+{"call": 45082, "smiles": "Cc1cccnc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8560456037521362, "best_so_far": 0.09763296693563461}
+{"call": 45083, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8599515557289124, "best_so_far": 0.09763296693563461}
+{"call": 45084, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9740656614303589, "best_so_far": 0.09763296693563461}
+{"call": 45085, "smiles": "O=C(Nc1ccccc1Br)[C@@H]1CCCN(c2ccc(Br)cc2)C1", "score": -0.7502683401107788, "best_so_far": 0.09763296693563461}
+{"call": 45086, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.12824547290802, "best_so_far": 0.09763296693563461}
+{"call": 45087, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)[nH]1", "score": -1.160308599472046, "best_so_far": 0.09763296693563461}
+{"call": 45088, "smiles": "Cc1ccc([C@H]2C[C@H](NC(=O)c3ccc(C)nn3)C2)cc1", "score": -1.0114836692810059, "best_so_far": 0.09763296693563461}
+{"call": 45089, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0706653594970703, "best_so_far": 0.09763296693563461}
+{"call": 45090, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "score": -0.7873313426971436, "best_so_far": 0.09763296693563461}
+{"call": 45091, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0833313465118408, "best_so_far": 0.09763296693563461}
+{"call": 45092, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.0590440034866333, "best_so_far": 0.09763296693563461}
+{"call": 45093, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "score": -0.7893461585044861, "best_so_far": 0.09763296693563461}
+{"call": 45094, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nn1", "score": -0.7998958230018616, "best_so_far": 0.09763296693563461}
+{"call": 45095, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0855292081832886, "best_so_far": 0.09763296693563461}
+{"call": 45096, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Cl)nc1", "score": -0.9065151214599609, "best_so_far": 0.09763296693563461}
+{"call": 45097, "smiles": "O=C(NC1(c2ccc(Br)cc2)CCC1)c1ccc(Cl)cc1", "score": -1.0263056755065918, "best_so_far": 0.09763296693563461}
+{"call": 45098, "smiles": "[NH3+]C1CC(C(=O)NC2CCN(c3ccc(F)cc3)CC2)C1", "score": -1.1018832921981812, "best_so_far": 0.09763296693563461}
+{"call": 45099, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Cl)cc3s2)cc1", "score": -0.9326863288879395, "best_so_far": 0.09763296693563461}
+{"call": 45100, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(N)cc3)ccc2o1", "score": -1.1077346801757812, "best_so_far": 0.09763296693563461}
+{"call": 45101, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.2754888534545898, "best_so_far": 0.09763296693563461}
+{"call": 45102, "smiles": "O=C(c1ccc(F)c2ncccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.39398589730262756, "best_so_far": 0.09763296693563461}
+{"call": 45103, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.6967342495918274, "best_so_far": 0.09763296693563461}
+{"call": 45104, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.689827561378479, "best_so_far": 0.09763296693563461}
+{"call": 45105, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)c1", "score": -0.4914298355579376, "best_so_far": 0.09763296693563461}
+{"call": 45106, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6651857495307922, "best_so_far": 0.09763296693563461}
+{"call": 45107, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352328896522522, "best_so_far": 0.09763296693563461}
+{"call": 45108, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(C)c3)CC2)cc1", "score": -0.8720238208770752, "best_so_far": 0.09763296693563461}
+{"call": 45109, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6630445718765259, "best_so_far": 0.09763296693563461}
+{"call": 45110, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8043355941772461, "best_so_far": 0.09763296693563461}
+{"call": 45111, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289087176322937, "best_so_far": 0.09763296693563461}
+{"call": 45112, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)ccc1F", "score": -0.7251523733139038, "best_so_far": 0.09763296693563461}
+{"call": 45113, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)ccc1F", "score": -0.7249528765678406, "best_so_far": 0.09763296693563461}
+{"call": 45114, "smiles": "O=C(c1ccc(Br)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.41371068358421326, "best_so_far": 0.09763296693563461}
+{"call": 45115, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6477212905883789, "best_so_far": 0.09763296693563461}
+{"call": 45116, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c4cccnc34)CC2)cc1", "score": -0.4877798557281494, "best_so_far": 0.09763296693563461}
+{"call": 45117, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.6516228914260864, "best_so_far": 0.09763296693563461}
+{"call": 45118, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.0114753246307373, "best_so_far": 0.09763296693563461}
+{"call": 45119, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1ccc(F)cc1", "score": -1.0674612522125244, "best_so_far": 0.09763296693563461}
+{"call": 45120, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9704710841178894, "best_so_far": 0.09763296693563461}
+{"call": 45121, "smiles": "Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1284791231155396, "best_so_far": 0.09763296693563461}
+{"call": 45122, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(F)c2)CC1", "score": -0.8240126967430115, "best_so_far": 0.09763296693563461}
+{"call": 45123, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3cccc(C)c3)CC2)c1", "score": -0.9160653352737427, "best_so_far": 0.09763296693563461}
+{"call": 45124, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.5837825536727905, "best_so_far": 0.09763296693563461}
+{"call": 45125, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)c1", "score": -0.886972963809967, "best_so_far": 0.09763296693563461}
+{"call": 45126, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.1520202159881592, "best_so_far": 0.09763296693563461}
+{"call": 45127, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)s1", "score": -0.7622172236442566, "best_so_far": 0.09763296693563461}
+{"call": 45128, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0385708808898926, "best_so_far": 0.09763296693563461}
+{"call": 45129, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)o1", "score": -1.12925386428833, "best_so_far": 0.09763296693563461}
+{"call": 45130, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n[nH]1", "score": -0.9112728238105774, "best_so_far": 0.09763296693563461}
+{"call": 45131, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -0.9319698214530945, "best_so_far": 0.09763296693563461}
+{"call": 45132, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.2646933794021606, "best_so_far": 0.09763296693563461}
+{"call": 45133, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)o1", "score": -0.8579345941543579, "best_so_far": 0.09763296693563461}
+{"call": 45134, "smiles": "CC[C@H](C)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.3332568407058716, "best_so_far": 0.09763296693563461}
+{"call": 45135, "smiles": "Nc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0466011762619019, "best_so_far": 0.09763296693563461}
+{"call": 45136, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(Br)cc2Cl)CC1", "score": -0.9707925915718079, "best_so_far": 0.09763296693563461}
+{"call": 45137, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(O)c1", "score": -1.2061665058135986, "best_so_far": 0.09763296693563461}
+{"call": 45138, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.3630223274230957, "best_so_far": 0.09763296693563461}
+{"call": 45139, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Br)cc2)no1", "score": -0.999829888343811, "best_so_far": 0.09763296693563461}
+{"call": 45140, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210200905799866, "best_so_far": 0.09763296693563461}
+{"call": 45141, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.1204135417938232, "best_so_far": 0.09763296693563461}
+{"call": 45142, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCC[C@H]3O)cc2)CC1", "score": -1.1592950820922852, "best_so_far": 0.09763296693563461}
+{"call": 45143, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1ccc(F)cc1", "score": -1.0362935066223145, "best_so_far": 0.09763296693563461}
+{"call": 45144, "smiles": "c1ccc(-c2noc(CN3CCCC(c4ccccc4)C3)n2)cc1", "score": -1.2284250259399414, "best_so_far": 0.09763296693563461}
+{"call": 45145, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CC[C@H](Oc2ccccc2)C1", "score": -1.2721492052078247, "best_so_far": 0.09763296693563461}
+{"call": 45146, "smiles": "COc1ccc(OCC(=O)N2CCS(=O)(=O)C2)cc1", "score": -1.6211944818496704, "best_so_far": 0.09763296693563461}
+{"call": 45147, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "score": -0.8827999830245972, "best_so_far": 0.09763296693563461}
+{"call": 45148, "smiles": "O=C(Nc1ccc(O)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.2743184566497803, "best_so_far": 0.09763296693563461}
+{"call": 45149, "smiles": "C[NH+]1CCC2(CCCN(C(=O)NCC3CCCCC3)C2)C1", "score": -1.5266159772872925, "best_so_far": 0.09763296693563461}
+{"call": 45150, "smiles": "O=C(Nc1cc(-c2ccc(F)cc2)ccc1Br)c1ccccc1", "score": -1.0505640506744385, "best_so_far": 0.09763296693563461}
+{"call": 45151, "smiles": "O=C(NCc1ccccc1F)C(=O)N1CCc2ccccc21", "score": -1.0362004041671753, "best_so_far": 0.09763296693563461}
+{"call": 45152, "smiles": "CC(O)[C@H](NC(=O)C[NH+]1CCCCC1)c1ccc(F)cc1", "score": -1.5349494218826294, "best_so_far": 0.09763296693563461}
+{"call": 45153, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9980183839797974, "best_so_far": 0.09763296693563461}
+{"call": 45154, "smiles": "CC1CCC(CNC2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9510617852210999, "best_so_far": 0.09763296693563461}
+{"call": 45155, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1084994077682495, "best_so_far": 0.09763296693563461}
+{"call": 45156, "smiles": "CC(c1ccccc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9766077399253845, "best_so_far": 0.09763296693563461}
+{"call": 45157, "smiles": "[NH3+]CC(=O)N1CC[NH+](Cc2ccc(-c3ccccc3)cc2)CC1", "score": -1.500335693359375, "best_so_far": 0.09763296693563461}
+{"call": 45158, "smiles": "[NH3+][C@H]1CCCCN(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)C1", "score": -1.4300239086151123, "best_so_far": 0.09763296693563461}
+{"call": 45159, "smiles": "C[C@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)Cc1ccc(F)cc1", "score": -0.7458300590515137, "best_so_far": 0.09763296693563461}
+{"call": 45160, "smiles": "Cc1ccc(CNc2ccc(-c3ccccc3)cc2Cl)cc1", "score": -1.1638373136520386, "best_so_far": 0.09763296693563461}
+{"call": 45161, "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC", "score": -1.3701608180999756, "best_so_far": 0.09763296693563461}
+{"call": 45162, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.1353274583816528, "best_so_far": 0.09763296693563461}
+{"call": 45163, "smiles": "CC(C)(NC(=O)COc1ccc(Br)cc1)C(=O)O", "score": -1.534254550933838, "best_so_far": 0.09763296693563461}
+{"call": 45164, "smiles": "C[C@@H]1CN(C(=O)COc2ccc(-c3ccccc3)cc2)CC[NH2+]1", "score": -1.3998134136199951, "best_so_far": 0.09763296693563461}
+{"call": 45165, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCCCC1", "score": -1.042098045349121, "best_so_far": 0.09763296693563461}
+{"call": 45166, "smiles": "CC1CC[NH+]([C@H](C)CNC(=O)Cc2ccc(F)cc2)CC1", "score": -1.3885911703109741, "best_so_far": 0.09763296693563461}
+{"call": 45167, "smiles": "Cc1ccc(CC(=O)NC[C@H]2C[C@H]2C2CCOCC2)cc1", "score": -1.4971123933792114, "best_so_far": 0.09763296693563461}
+{"call": 45168, "smiles": "CC1(c2ccc(F)cc2)CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -0.9555673599243164, "best_so_far": 0.09763296693563461}
+{"call": 45169, "smiles": "C[C@@H]1CCN(C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)[C@@H](C)C1", "score": -0.773187518119812, "best_so_far": 0.09763296693563461}
+{"call": 45170, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.2872976064682007, "best_so_far": 0.09763296693563461}
+{"call": 45171, "smiles": "Nc1ccc(NC2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.2209240198135376, "best_so_far": 0.09763296693563461}
+{"call": 45172, "smiles": "O=C1[C@@H](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.4270362854003906, "best_so_far": 0.09763296693563461}
+{"call": 45173, "smiles": "Cc1cc(-c2ccccc2)cc(NCc2ccc(O)cc2)n1", "score": -1.2563166618347168, "best_so_far": 0.09763296693563461}
+{"call": 45174, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.8304352760314941, "best_so_far": 0.09763296693563461}
+{"call": 45175, "smiles": "Cc1ncccc1NC(=O)N1CCCC[C@@H]1c1ccc([O-])cc1", "score": -1.0617552995681763, "best_so_far": 0.09763296693563461}
+{"call": 45176, "smiles": "O=C(N[C@@H]1CC12CCOCC2)[C@@H]1CCCN(c2ccccc2)C1", "score": -1.4179408550262451, "best_so_far": 0.09763296693563461}
+{"call": 45177, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@H]1C1CCCCC1", "score": -0.8250734806060791, "best_so_far": 0.09763296693563461}
+{"call": 45178, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NC[C@@H]2CCCN(C)C2)C1", "score": -1.2973816394805908, "best_so_far": 0.09763296693563461}
+{"call": 45179, "smiles": "CC1(C)CCC[C@H]1C(=O)NC[C@H]1CCc2ccccc2C1", "score": -1.1590222120285034, "best_so_far": 0.09763296693563461}
+{"call": 45180, "smiles": "CC(C)[C@H](C(=O)NCc1ccc(Br)cc1)[NH+]1CCCCC1", "score": -1.1830564737319946, "best_so_far": 0.09763296693563461}
+{"call": 45181, "smiles": "O=C(NCc1ccccc1)N[C@H]1CCC[C@@H](O)C1", "score": -1.6808857917785645, "best_so_far": 0.09763296693563461}
+{"call": 45182, "smiles": "O=C(CCC1CCCCC1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.327637791633606, "best_so_far": 0.09763296693563461}
+{"call": 45183, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2792043685913086, "best_so_far": 0.09763296693563461}
+{"call": 45184, "smiles": "O=C(CCC1CCCCO1)N1CCC(Cc2ccccc2)CC1", "score": -1.5664111375808716, "best_so_far": 0.09763296693563461}
+{"call": 45185, "smiles": "CN(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.126204490661621, "best_so_far": 0.09763296693563461}
+{"call": 45186, "smiles": "C[NH+]1CCC(NC(=O)c2ccc(-c3ccc(Cl)cc3)nc2)CC1", "score": -0.8578298687934875, "best_so_far": 0.09763296693563461}
+{"call": 45187, "smiles": "O=C(Nc1ccc(-c2ccon2)cc1)c1cc2ccccc2o1", "score": -1.2087255716323853, "best_so_far": 0.09763296693563461}
+{"call": 45188, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.158747673034668, "best_so_far": 0.09763296693563461}
+{"call": 45189, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.2441341876983643, "best_so_far": 0.09763296693563461}
+{"call": 45190, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.020385503768921, "best_so_far": 0.09763296693563461}
+{"call": 45191, "smiles": "O=C(O)N1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1", "score": -1.1230813264846802, "best_so_far": 0.09763296693563461}
+{"call": 45192, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9804497957229614, "best_so_far": 0.09763296693563461}
+{"call": 45193, "smiles": "CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "score": -1.2043888568878174, "best_so_far": 0.09763296693563461}
+{"call": 45194, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)[nH]n3)n2)cc1", "score": -1.082355260848999, "best_so_far": 0.09763296693563461}
+{"call": 45195, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2cccc(Br)c2)no1", "score": -1.1159244775772095, "best_so_far": 0.09763296693563461}
+{"call": 45196, "smiles": "Cc1ccc(-c2nc(NC(=O)c3ccc(C)s3)no2)cc1", "score": -1.0332967042922974, "best_so_far": 0.09763296693563461}
+{"call": 45197, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0225340127944946, "best_so_far": 0.09763296693563461}
+{"call": 45198, "smiles": "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)N1CCC2(CCC2)C1", "score": -1.0177119970321655, "best_so_far": 0.09763296693563461}
+{"call": 45199, "smiles": "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)N1CC[NH+]2CCCC[C@H]2C1", "score": -0.732143223285675, "best_so_far": 0.09763296693563461}
+{"call": 45200, "smiles": "O=C(CN1CCC[C@@H]1C(O)=NC1CCCCC1)Nc1ccc(F)cc1", "score": -1.032060146331787, "best_so_far": 0.09763296693563461}
+{"call": 45201, "smiles": "O=C(C[NH+]1CCC(c2ccc(F)cc2)CC1)N1CCC2(CCCC2)CC1", "score": -1.0014429092407227, "best_so_far": 0.09763296693563461}
+{"call": 45202, "smiles": "O=C(Nc1ccc(Br)cc1F)[C@H]1CCCC[NH+]1C1CCCCC1", "score": -0.7835611701011658, "best_so_far": 0.09763296693563461}
+{"call": 45203, "smiles": "O=C(N[C@H]1CCCC[C@H]1[NH+]1CCCCC1)c1ccc(F)cc1F", "score": -0.8494392037391663, "best_so_far": 0.09763296693563461}
+{"call": 45204, "smiles": "O=C(NC1CCCCC1)N1CC[NH2+]C[C@H]1c1ccc(Cl)cc1Cl", "score": -0.7400732040405273, "best_so_far": 0.09763296693563461}
+{"call": 45205, "smiles": "Cc1ccc(NC(=O)N2CC[NH2+]C[C@H]2C2CCCCC2)c(Cl)c1", "score": -0.8284366130828857, "best_so_far": 0.09763296693563461}
+{"call": 45206, "smiles": "O=C(NC[C@@H](O)c1ccc(Cl)cc1)c1ccc(F)c(O)c1", "score": -1.0677224397659302, "best_so_far": 0.09763296693563461}
+{"call": 45207, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.1362098455429077, "best_so_far": 0.09763296693563461}
+{"call": 45208, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0662122964859009, "best_so_far": 0.09763296693563461}
+{"call": 45209, "smiles": "Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.009784460067749, "best_so_far": 0.09763296693563461}
+{"call": 45210, "smiles": "O=C(NC[C@@H](O)c1ccc(Cl)cc1)c1ccc(F)c(Cl)c1", "score": -0.8854075074195862, "best_so_far": 0.09763296693563461}
+{"call": 45211, "smiles": "O=C(NCCCc1ccc(O)cc1)c1ccc2nccnc2c1", "score": -1.1105427742004395, "best_so_far": 0.09763296693563461}
+{"call": 45212, "smiles": "O=C(NC[C@@H](O)c1ccc(Br)cc1)c1ccc(F)c(F)c1", "score": -1.038888692855835, "best_so_far": 0.09763296693563461}
+{"call": 45213, "smiles": "O=C(NC1(c2ccc(F)cc2)CCC1)c1ccc(O)cc1", "score": -1.3455368280410767, "best_so_far": 0.09763296693563461}
+{"call": 45214, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)C1=O", "score": -0.8185439109802246, "best_so_far": 0.09763296693563461}
+{"call": 45215, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)C1=O", "score": -0.8120639324188232, "best_so_far": 0.09763296693563461}
+{"call": 45216, "smiles": "C[C@@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)Cc1ccc(F)cc1", "score": -0.7479801177978516, "best_so_far": 0.09763296693563461}
+{"call": 45217, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)C1=O", "score": -1.0098021030426025, "best_so_far": 0.09763296693563461}
+{"call": 45218, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[C@@H](N2CCCC2=O)C1", "score": -1.0659433603286743, "best_so_far": 0.09763296693563461}
+{"call": 45219, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@H]3CCCC[C@H]3C)CC2)cc1", "score": -1.028605341911316, "best_so_far": 0.09763296693563461}
+{"call": 45220, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8635380268096924, "best_so_far": 0.09763296693563461}
+{"call": 45221, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC(N2CCOC2=O)CC1", "score": -1.080952763557434, "best_so_far": 0.09763296693563461}
+{"call": 45222, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.1489962339401245, "best_so_far": 0.09763296693563461}
+{"call": 45223, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846675634384155, "best_so_far": 0.09763296693563461}
+{"call": 45224, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2007973194122314, "best_so_far": 0.09763296693563461}
+{"call": 45225, "smiles": "CCN1CCN(C(=O)c2ccc(N3CCN(C)CC3)cc2)CC1", "score": -1.1373218297958374, "best_so_far": 0.09763296693563461}
+{"call": 45226, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@@H](C)Cc1ccc(Br)cc1", "score": -0.9644986391067505, "best_so_far": 0.09763296693563461}
+{"call": 45227, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9023086428642273, "best_so_far": 0.09763296693563461}
+{"call": 45228, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.1306148767471313, "best_so_far": 0.09763296693563461}
+{"call": 45229, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1431944370269775, "best_so_far": 0.09763296693563461}
+{"call": 45230, "smiles": "O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)N1CC[NH+]2CCCC[C@H]2C1", "score": -0.7836755514144897, "best_so_far": 0.09763296693563461}
+{"call": 45231, "smiles": "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)N1CCC2(CCC2)C1", "score": -1.1161596775054932, "best_so_far": 0.09763296693563461}
+{"call": 45232, "smiles": "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)N1CCC2(CCC2)C1", "score": -1.1099286079406738, "best_so_far": 0.09763296693563461}
+{"call": 45233, "smiles": "C[C@@H]1CN(C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)[C@H](C)CO1", "score": -0.9295310974121094, "best_so_far": 0.09763296693563461}
+{"call": 45234, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH2+]C[C@@H]1C1CCCCC1", "score": -0.9691107869148254, "best_so_far": 0.09763296693563461}
+{"call": 45235, "smiles": "O=C(Nc1ccc(Cl)cc1O)N1CC[NH2+]C[C@H]1C1CCCCC1", "score": -0.8812287449836731, "best_so_far": 0.09763296693563461}
+{"call": 45236, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCOC[C@H]1C1CCCCC1", "score": -1.0393040180206299, "best_so_far": 0.09763296693563461}
+{"call": 45237, "smiles": "O=C(NC1CCCCC1)[C@H]1CCCO[C@H]1c1ccc(F)cc1F", "score": -0.9153681993484497, "best_so_far": 0.09763296693563461}
+{"call": 45238, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)C1=O", "score": -0.8963141441345215, "best_so_far": 0.09763296693563461}
+{"call": 45239, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)C2=O)cc1", "score": -0.9190078377723694, "best_so_far": 0.09763296693563461}
+{"call": 45240, "smiles": "C[C@H]1CN(c2ccc(F)cc2)CCN1C(=O)Cc1ccc(Cl)cc1", "score": -0.7601081132888794, "best_so_far": 0.09763296693563461}
+{"call": 45241, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)C1=O", "score": -0.8812319040298462, "best_so_far": 0.09763296693563461}
+{"call": 45242, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCOC[C@H]1C1CCCCC1", "score": -1.0432374477386475, "best_so_far": 0.09763296693563461}
+{"call": 45243, "smiles": "Nc1ccc(NC(=O)[C@H]2COCC[NH+]2C2CCCCC2)c(Cl)c1", "score": -0.9464485049247742, "best_so_far": 0.09763296693563461}
+{"call": 45244, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH2+]C[C@H]1C1CCCCC1", "score": -0.7512317895889282, "best_so_far": 0.09763296693563461}
+{"call": 45245, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH2+]C[C@@H]1C1CCCCC1", "score": -0.7638028264045715, "best_so_far": 0.09763296693563461}
+{"call": 45246, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)C1=O", "score": -0.8238109946250916, "best_so_far": 0.09763296693563461}
+{"call": 45247, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)C2=O)cc1", "score": -1.0748594999313354, "best_so_far": 0.09763296693563461}
+{"call": 45248, "smiles": "CC1CN(c2ccc(F)cc2)CCN1C(=O)Cc1ccc(F)cc1", "score": -0.8165228366851807, "best_so_far": 0.09763296693563461}
+{"call": 45249, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)C2=O)cc1", "score": -0.9944853782653809, "best_so_far": 0.09763296693563461}
+{"call": 45250, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Br)cc3)C(C)C2)cc1", "score": -0.8049907684326172, "best_so_far": 0.09763296693563461}
+{"call": 45251, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)C[C@@H]2C)cc1", "score": -0.8067547082901001, "best_so_far": 0.09763296693563461}
+{"call": 45252, "smiles": "C[C@@H]1CN(c2ccc(Br)cc2)CCN1C(=O)Cc1ccc(F)cc1", "score": -0.7250611186027527, "best_so_far": 0.09763296693563461}
+{"call": 45253, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Br)cc3)C2=O)cc1", "score": -0.9686557054519653, "best_so_far": 0.09763296693563461}
+{"call": 45254, "smiles": "Cc1cc(N)ccc1NC(=O)[C@H]1CCCC[NH+]1C1CCCCC1", "score": -0.9608206152915955, "best_so_far": 0.09763296693563461}
+{"call": 45255, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH2+]C[C@@H]1C1CCCCC1", "score": -0.8946347832679749, "best_so_far": 0.09763296693563461}
+{"call": 45256, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCC[NH+]2C2CCCCC2)c(F)c1", "score": -1.034660816192627, "best_so_far": 0.09763296693563461}
+{"call": 45257, "smiles": "O=C(NC1CCCCC1)N1CCOC[C@H]1c1ccc(F)cc1Cl", "score": -0.9941318035125732, "best_so_far": 0.09763296693563461}
+{"call": 45258, "smiles": "Nc1ccc(C(=O)N[C@H]2CCCC[C@@H]2[NH+]2CCCCC2)c(F)c1", "score": -0.8724991083145142, "best_so_far": 0.09763296693563461}
+{"call": 45259, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCCC[C@H]1[NH+]1CCCCC1", "score": -0.9205247163772583, "best_so_far": 0.09763296693563461}
+{"call": 45260, "smiles": "O=C(N[C@H]1CCCC[C@H]1[NH+]1CCCCC1)c1ccc(Cl)cc1O", "score": -0.9113166928291321, "best_so_far": 0.09763296693563461}
+{"call": 45261, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1[NH+]1CCCCC1)c1ccc(F)cc1F", "score": -0.8396931290626526, "best_so_far": 0.09763296693563461}
+{"call": 45262, "smiles": "Cc1cnc(NCc2ccccc2)c(-c2ccc(I)cc2)n1", "score": -0.9623630046844482, "best_so_far": 0.09763296693563461}
+{"call": 45263, "smiles": "Nc1ccc(CNC(=O)CCc2ccc(F)cc2Cl)cc1", "score": -1.0945932865142822, "best_so_far": 0.09763296693563461}
+{"call": 45264, "smiles": "Fc1ccc(CNCc2cc(F)c(F)c(F)c2)c(F)c1", "score": -0.7620002627372742, "best_so_far": 0.09763296693563461}
+{"call": 45265, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1381257772445679, "best_so_far": 0.09763296693563461}
+{"call": 45266, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1F", "score": -0.9214815497398376, "best_so_far": 0.09763296693563461}
+{"call": 45267, "smiles": "O=C(N1CCN(Cc2ccccc2F)CC1)C1(O)CCCCC1", "score": -1.2911525964736938, "best_so_far": 0.09763296693563461}
+{"call": 45268, "smiles": "Cc1cc(-c2ccccc2)c(O)cc1NC(=O)c1ccccc1", "score": -1.1383047103881836, "best_so_far": 0.09763296693563461}
+{"call": 45269, "smiles": "Cc1nonc1NC(=O)NCc1ccc(Br)cc1", "score": -1.342711329460144, "best_so_far": 0.09763296693563461}
+{"call": 45270, "smiles": "C[C@H]1CCCCN(C(=O)C2CC[NH+](Cc3ccccc3)CC2)C1", "score": -1.3544315099716187, "best_so_far": 0.09763296693563461}
+{"call": 45271, "smiles": "C[C@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.356374979019165, "best_so_far": 0.09763296693563461}
+{"call": 45272, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nc2)cc1", "score": -1.0259391069412231, "best_so_far": 0.09763296693563461}
+{"call": 45273, "smiles": "C[NH+]1CC[C@]2(CCCCN(C(=O)[C@@H]3CCCC[C@@H]3c3ccccc3)C2)C1", "score": -1.157569408416748, "best_so_far": 0.09763296693563461}
+{"call": 45274, "smiles": "Cc1ccc(CC(=O)N2CCC[C@@H]2Cc2ccccc2)[nH]1", "score": -1.5124728679656982, "best_so_far": 0.09763296693563461}
+{"call": 45275, "smiles": "O=C(CC[NH+]1CCOCC1)N[C@H]1CCCC[C@H]1c1ccccc1", "score": -1.5470300912857056, "best_so_far": 0.09763296693563461}
+{"call": 45276, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0435922145843506, "best_so_far": 0.09763296693563461}
+{"call": 45277, "smiles": "COc1ccc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -0.9770563244819641, "best_so_far": 0.09763296693563461}
+{"call": 45278, "smiles": "CC(C)[NH+]1CCC(NC(=O)c2cc(F)c(N)cc2F)CC1", "score": -0.5199442505836487, "best_so_far": 0.09763296693563461}
+{"call": 45279, "smiles": "c1ccc(Cc2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1", "score": -1.2533482313156128, "best_so_far": 0.09763296693563461}
+{"call": 45280, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)c2cc3ccc(Br)cc3[nH]2)C1", "score": -0.9458417892456055, "best_so_far": 0.09763296693563461}
+{"call": 45281, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3cccc([O-])c3)cc2)CC1", "score": -1.1255507469177246, "best_so_far": 0.09763296693563461}
+{"call": 45282, "smiles": "Cc1cccc(NC(=O)C(=O)Nc2ccc(Br)nc2)c1", "score": -1.2609161138534546, "best_so_far": 0.09763296693563461}
+{"call": 45283, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Br)cc3[nH]2)cc1", "score": -1.014633297920227, "best_so_far": 0.09763296693563461}
+{"call": 45284, "smiles": "O=C(NCc1nc2n(n1)CCCC2)c1ccc(Cl)c(O)c1", "score": -0.6786611676216125, "best_so_far": 0.09763296693563461}
+{"call": 45285, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0133782625198364, "best_so_far": 0.09763296693563461}
+{"call": 45286, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(O)cc1O", "score": -1.1728266477584839, "best_so_far": 0.09763296693563461}
+{"call": 45287, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6183019280433655, "best_so_far": 0.09763296693563461}
+{"call": 45288, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9582522511482239, "best_so_far": 0.09763296693563461}
+{"call": 45289, "smiles": "Cc1ccc(S(=O)(=O)NC(=O)c2ccc(F)cc2C)cc1C", "score": -0.9204610586166382, "best_so_far": 0.09763296693563461}
+{"call": 45290, "smiles": "CC(=O)N1CCC[C@H](NC(=O)Cc2ccc(Br)cc2)C1", "score": -1.2593458890914917, "best_so_far": 0.09763296693563461}
+{"call": 45291, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0133997201919556, "best_so_far": 0.09763296693563461}
+{"call": 45292, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5822328329086304, "best_so_far": 0.09763296693563461}
+{"call": 45293, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCO[C@H](c2cccc(F)c2)C1", "score": -0.7026095986366272, "best_so_far": 0.09763296693563461}
+{"call": 45294, "smiles": "C[C@@H]1CN(C(=O)NCc2cc(Br)c(F)cc2F)CCCO1", "score": -0.7853534817695618, "best_so_far": 0.09763296693563461}
+{"call": 45295, "smiles": "COc1ccc(CNC(=O)c2cc(C)[nH]n2)cc1", "score": -1.5925391912460327, "best_so_far": 0.09763296693563461}
+{"call": 45296, "smiles": "CC[NH+]1CCC(C(=O)NCc2ccc(Br)o2)CC1", "score": -1.4874738454818726, "best_so_far": 0.09763296693563461}
+{"call": 45297, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc3c(c2)OCO3)CC1", "score": -1.1148384809494019, "best_so_far": 0.09763296693563461}
+{"call": 45298, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.768196165561676, "best_so_far": 0.09763296693563461}
+{"call": 45299, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -1.0249567031860352, "best_so_far": 0.09763296693563461}
+{"call": 45300, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0235023498535156, "best_so_far": 0.09763296693563461}
+{"call": 45301, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.47318941354751587, "best_so_far": 0.09763296693563461}
+{"call": 45302, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.0282509326934814, "best_so_far": 0.09763296693563461}
+{"call": 45303, "smiles": "Cc1ncc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)o1", "score": -1.263390302658081, "best_so_far": 0.09763296693563461}
+{"call": 45304, "smiles": "Cc1ccc(C(=O)NC(C)C(O)=Nc2ccc(C)c(Cl)c2)cc1", "score": -0.8273646831512451, "best_so_far": 0.09763296693563461}
+{"call": 45305, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(O)cc1", "score": -1.4060333967208862, "best_so_far": 0.09763296693563461}
+{"call": 45306, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccn(-c2ccccc2)n1", "score": -1.0711482763290405, "best_so_far": 0.09763296693563461}
+{"call": 45307, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)[C@@H]1CCC2(CC2)C1", "score": -1.4672120809555054, "best_so_far": 0.09763296693563461}
+{"call": 45308, "smiles": "O=C(Nc1nc(-c2ccccc2)cs1)N1CCc2sccc2C1", "score": -0.8211606740951538, "best_so_far": 0.09763296693563461}
+{"call": 45309, "smiles": "O=C(N[C@H]1CCO[C@H]1c1ccccc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -1.208076000213623, "best_so_far": 0.09763296693563461}
+{"call": 45310, "smiles": "Cc1cccc([C@@H]2CN(C(=O)c3ccc4oc(=O)[nH]c4c3)CCO2)c1", "score": -0.9311058521270752, "best_so_far": 0.09763296693563461}
+{"call": 45311, "smiles": "O=C([C@@H]1CCOc2ccccc2O1)N1CCO[C@H](c2cccc(F)c2)C1", "score": -0.9654362201690674, "best_so_far": 0.09763296693563461}
+{"call": 45312, "smiles": "O=C(c1ccc(Cl)c2ncccc12)N1CCO[C@H](c2cccc(F)c2)C1", "score": -0.5425505638122559, "best_so_far": 0.09763296693563461}
+{"call": 45313, "smiles": "Cc1cc(C(=O)NC[C@@H](O)Cc2cccc(F)c2)c(C)o1", "score": -1.2990307807922363, "best_so_far": 0.09763296693563461}
+{"call": 45314, "smiles": "Brc1ccc(CNc2ccc(Br)cc2-c2ccccc2)cc1", "score": -0.987576425075531, "best_so_far": 0.09763296693563461}
+{"call": 45315, "smiles": "Fc1ccc(NCc2cc(F)ccc2N2CC[NH2+]CC2)cc1", "score": -1.0626877546310425, "best_so_far": 0.09763296693563461}
+{"call": 45316, "smiles": "O=C(NCc1ccc2c(c1)CCO2)c1ccc(F)cc1S", "score": -1.0041857957839966, "best_so_far": 0.09763296693563461}
+{"call": 45317, "smiles": "Cc1cc(I)ccc1CNC(=O)c1ccc2c(c1)OCO2", "score": -0.9624801278114319, "best_so_far": 0.09763296693563461}
+{"call": 45318, "smiles": "Cc1ccc(CNS(=O)(=O)c2ccc(F)cc2)c2ncccc12", "score": -0.8961047530174255, "best_so_far": 0.09763296693563461}
+{"call": 45319, "smiles": "O=S(=O)(Nc1nc(-c2ccc(F)cc2)ns1)c1ccc(F)cc1", "score": -0.787947952747345, "best_so_far": 0.09763296693563461}
+{"call": 45320, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(Cl)cc1", "score": -0.7345898747444153, "best_so_far": 0.09763296693563461}
+{"call": 45321, "smiles": "O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(F)cc1", "score": -0.827975869178772, "best_so_far": 0.09763296693563461}
+{"call": 45322, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9485558271408081, "best_so_far": 0.09763296693563461}
+{"call": 45323, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9525457620620728, "best_so_far": 0.09763296693563461}
+{"call": 45324, "smiles": "O=C(Nc1ccn(-c2ccc(Cl)cc2)n1)c1ccc(Br)s1", "score": -0.8034840226173401, "best_so_far": 0.09763296693563461}
+{"call": 45325, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1", "score": -1.1613540649414062, "best_so_far": 0.09763296693563461}
+{"call": 45326, "smiles": "C[NH+]1CCC(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)CC1", "score": -1.155269980430603, "best_so_far": 0.09763296693563461}
+{"call": 45327, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5861092209815979, "best_so_far": 0.09763296693563461}
+{"call": 45328, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.6919775009155273, "best_so_far": 0.09763296693563461}
+{"call": 45329, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9779982566833496, "best_so_far": 0.09763296693563461}
+{"call": 45330, "smiles": "Cc1cc(C(=O)N2CCOC(c3cccc(F)c3)C2)c2ccccc2n1", "score": -0.5724642872810364, "best_so_far": 0.09763296693563461}
+{"call": 45331, "smiles": "O=C(Nc1ccccc1F)N1CCO[C@H](c2cccc(F)c2)C1", "score": -1.0936511754989624, "best_so_far": 0.09763296693563461}
+{"call": 45332, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCO[C@@H](c2cccc(F)c2)C1", "score": -0.9049029350280762, "best_so_far": 0.09763296693563461}
+{"call": 45333, "smiles": "Nc1ccc2ccc(C(=O)N3CCO[C@@H](c4cccc(F)c4)C3)cc2n1", "score": -0.6119995713233948, "best_so_far": 0.09763296693563461}
+{"call": 45334, "smiles": "Cc1ccc(S(=O)(=O)Nc2ccn(-c3ccc(F)cc3)n2)cc1", "score": -1.1178386211395264, "best_so_far": 0.09763296693563461}
+{"call": 45335, "smiles": "Nc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1", "score": -0.9129836559295654, "best_so_far": 0.09763296693563461}
+{"call": 45336, "smiles": "Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc(C)n3)cc2)cc1", "score": -1.0188382863998413, "best_so_far": 0.09763296693563461}
+{"call": 45337, "smiles": "Cn1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1=O", "score": -1.1777335405349731, "best_so_far": 0.09763296693563461}
+{"call": 45338, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c2ccccc2n1", "score": -0.48382943868637085, "best_so_far": 0.09763296693563461}
+{"call": 45339, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.46141916513442993, "best_so_far": 0.09763296693563461}
+{"call": 45340, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(N)ccc4n3)CC2)cc1", "score": -0.5428495407104492, "best_so_far": 0.09763296693563461}
+{"call": 45341, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8870556950569153, "best_so_far": 0.09763296693563461}
+{"call": 45342, "smiles": "CC1(C)CC(C(=O)NCc2cc(Br)c(F)cc2O)C1", "score": -0.8734038472175598, "best_so_far": 0.09763296693563461}
+{"call": 45343, "smiles": "O=C(NCc1cc(Br)c(Cl)cc1O)N1CC(F)(F)C1", "score": -0.6719068884849548, "best_so_far": 0.09763296693563461}
+{"call": 45344, "smiles": "O=C(NCC1CC(F)(F)C1)c1cc(F)c(Br)cc1F", "score": -0.5490193963050842, "best_so_far": 0.09763296693563461}
+{"call": 45345, "smiles": "C[C@H]1CN(C(=O)NCc2cc(F)c(Br)cc2F)CCCO1", "score": -0.7802835702896118, "best_so_far": 0.09763296693563461}
+{"call": 45346, "smiles": "Cc1ccc(-c2nsc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1", "score": -1.0266516208648682, "best_so_far": 0.09763296693563461}
+{"call": 45347, "smiles": "O=S(=O)(Nc1nc(-c2ccc(F)cc2)ns1)c1ccc(F)cc1", "score": -0.7888323664665222, "best_so_far": 0.09763296693563461}
+{"call": 45348, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(F)cc1", "score": -0.8040863871574402, "best_so_far": 0.09763296693563461}
+{"call": 45349, "smiles": "Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1", "score": -0.9366164207458496, "best_so_far": 0.09763296693563461}
+{"call": 45350, "smiles": "O=C(NC1(c2ccc(Br)cc2)CCC1)c1ccc(F)cc1", "score": -1.1303452253341675, "best_so_far": 0.09763296693563461}
+{"call": 45351, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@@H]2c2ccc(O)cc2)C1", "score": -1.2238258123397827, "best_so_far": 0.09763296693563461}
+{"call": 45352, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.2824794054031372, "best_so_far": 0.09763296693563461}
+{"call": 45353, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8928486704826355, "best_so_far": 0.09763296693563461}
+{"call": 45354, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)C[C@@H]2C)cn1", "score": -1.0357095003128052, "best_so_far": 0.09763296693563461}
+{"call": 45355, "smiles": "Cc1nnc(NC(=O)N2CC[C@](C)(c3ccccc3)C2)s1", "score": -1.0543432235717773, "best_so_far": 0.09763296693563461}
+{"call": 45356, "smiles": "Cc1cc(C(=O)N[C@@H]2CC[C@@](O)(c3ccccc3)C2)no1", "score": -1.5318734645843506, "best_so_far": 0.09763296693563461}
+{"call": 45357, "smiles": "C[C@]1(O)CCN(C(=O)Nc2nnc(-c3ccccc3)s2)C1", "score": -1.2159193754196167, "best_so_far": 0.09763296693563461}
+{"call": 45358, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5317015647888184, "best_so_far": 0.09763296693563461}
+{"call": 45359, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5549531579017639, "best_so_far": 0.09763296693563461}
+{"call": 45360, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5981473326683044, "best_so_far": 0.09763296693563461}
+{"call": 45361, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc(F)c3cccnc23)CC1", "score": -0.4084377586841583, "best_so_far": 0.09763296693563461}
+{"call": 45362, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.684721827507019, "best_so_far": 0.09763296693563461}
+{"call": 45363, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.48385003209114075, "best_so_far": 0.09763296693563461}
+{"call": 45364, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5395121574401855, "best_so_far": 0.09763296693563461}
+{"call": 45365, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6392264366149902, "best_so_far": 0.09763296693563461}
+{"call": 45366, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8171868324279785, "best_so_far": 0.09763296693563461}
+{"call": 45367, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.504583477973938, "best_so_far": 0.09763296693563461}
+{"call": 45368, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4902511537075043, "best_so_far": 0.09763296693563461}
+{"call": 45369, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.7757731676101685, "best_so_far": 0.09763296693563461}
+{"call": 45370, "smiles": "O=C(NCC1CC(F)(F)C1)c1cc(F)c(Br)cc1F", "score": -0.5883355736732483, "best_so_far": 0.09763296693563461}
+{"call": 45371, "smiles": "Cc1cc(C(=O)NC[C@@H]2C[C@H]3CCC[C@H]3O2)c(O)cc1F", "score": -0.9625948667526245, "best_so_far": 0.09763296693563461}
+{"call": 45372, "smiles": "Cc1cc(C(=O)NC[C@H]2CCCC(=O)N2)c(C)cc1Br", "score": -0.826398491859436, "best_so_far": 0.09763296693563461}
+{"call": 45373, "smiles": "O=C(NCC1CC(F)(F)C1)c1cc(F)c(F)cc1Br", "score": -0.6845958828926086, "best_so_far": 0.09763296693563461}
+{"call": 45374, "smiles": "Cc1cc(C(=O)N2CCO[C@@H](c3cccc(F)c3)C2)c2ccccc2n1", "score": -0.5472452044487, "best_so_far": 0.09763296693563461}
+{"call": 45375, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCO[C@H](c2cccc(F)c2)C1", "score": -0.5218393206596375, "best_so_far": 0.09763296693563461}
+{"call": 45376, "smiles": "Cc1cc(C(=O)N2CCO[C@@H](c3cccc(F)c3)C2)c2ccccc2n1", "score": -0.576202929019928, "best_so_far": 0.09763296693563461}
+{"call": 45377, "smiles": "Cc1cc(C(=O)N2CCO[C@@H](c3cccc(F)c3)C2)c2ccccc2n1", "score": -0.5761961340904236, "best_so_far": 0.09763296693563461}
+{"call": 45378, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.5756264328956604, "best_so_far": 0.09763296693563461}
+{"call": 45379, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4613857567310333, "best_so_far": 0.09763296693563461}
+{"call": 45380, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4598672389984131, "best_so_far": 0.09763296693563461}
+{"call": 45381, "smiles": "Cc1ncc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.3885253667831421, "best_so_far": 0.09763296693563461}
+{"call": 45382, "smiles": "Cc1cnc2c(C(=O)N3CCO[C@H](c4cccc(F)c4)C3)cccc2c1", "score": -0.6390172839164734, "best_so_far": 0.09763296693563461}
+{"call": 45383, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCO[C@H](c2cccc(F)c2)C1", "score": -1.0174801349639893, "best_so_far": 0.09763296693563461}
+{"call": 45384, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCO[C@@H](c2cccc(F)c2)C1", "score": -0.8683606386184692, "best_so_far": 0.09763296693563461}
+{"call": 45385, "smiles": "O=CN1CCO[C@H](c2cccc(F)c2)C1", "score": -1.7194942235946655, "best_so_far": 0.09763296693563461}
+{"call": 45386, "smiles": "C[C@@H]1CN(C(=O)NCc2cc(F)c(Br)cc2F)CCCO1", "score": -0.7027488350868225, "best_so_far": 0.09763296693563461}
+{"call": 45387, "smiles": "C[C@H]1CN(C(=O)NCc2cc(Cl)c(Br)cc2F)CCCO1", "score": -0.7161353230476379, "best_so_far": 0.09763296693563461}
+{"call": 45388, "smiles": "C[C@H]1CN(C(=O)NCc2cc(Br)c(F)cc2F)CCCO1", "score": -0.7749708294868469, "best_so_far": 0.09763296693563461}
+{"call": 45389, "smiles": "C[C@H]1CCCCN(C(=O)NCc2cc(F)c(F)cc2F)C1", "score": -0.6719862818717957, "best_so_far": 0.09763296693563461}
+{"call": 45390, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1cccc(O)c1", "score": -1.426143765449524, "best_so_far": 0.09763296693563461}
+{"call": 45391, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1809351444244385, "best_so_far": 0.09763296693563461}
+{"call": 45392, "smiles": "O=C([C@@H]1C[C@H]1c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.1812199354171753, "best_so_far": 0.09763296693563461}
+{"call": 45393, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.050866723060608, "best_so_far": 0.09763296693563461}
+{"call": 45394, "smiles": "C[C@@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3669954538345337, "best_so_far": 0.09763296693563461}
+{"call": 45395, "smiles": "CC(C)CCC(=O)NC1CCN(C(=O)c2ccncc2)CC1", "score": -1.2326390743255615, "best_so_far": 0.09763296693563461}
+{"call": 45396, "smiles": "O=C(Nc1ccccc1O)N1CCOC[C@@H]1c1cccc(F)c1", "score": -1.1745491027832031, "best_so_far": 0.09763296693563461}
+{"call": 45397, "smiles": "O=C(NCC[NH+]1CCCC2(CCOCC2)C1)c1ccccc1F", "score": -1.475821852684021, "best_so_far": 0.09763296693563461}
+{"call": 45398, "smiles": "Oc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1801197528839111, "best_so_far": 0.09763296693563461}
+{"call": 45399, "smiles": "O=C(COC1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.2912729978561401, "best_so_far": 0.09763296693563461}
+{"call": 45400, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)c1", "score": -0.5227778553962708, "best_so_far": 0.09763296693563461}
+{"call": 45401, "smiles": "C[C@H]1CN(C(=O)C2CC[NH+](Cc3ccccc3)CC2)CCCO1", "score": -1.4729238748550415, "best_so_far": 0.09763296693563461}
+{"call": 45402, "smiles": "Cc1csc(N2CC[NH+](CC(=O)Nc3ccccc3C)CC2)n1", "score": -0.993330180644989, "best_so_far": 0.09763296693563461}
+{"call": 45403, "smiles": "NC(=O)c1ccc(OC(=O)c2ccc(F)c(F)c2)cc1", "score": -1.1227856874465942, "best_so_far": 0.09763296693563461}
+{"call": 45404, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(N)c1", "score": -1.059470534324646, "best_so_far": 0.09763296693563461}
+{"call": 45405, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1942321062088013, "best_so_far": 0.09763296693563461}
+{"call": 45406, "smiles": "Nc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.9842485785484314, "best_so_far": 0.09763296693563461}
+{"call": 45407, "smiles": "Cc1ccc(CNc2cc(-c3ccccc3)nc(C)n2)cc1", "score": -1.0554468631744385, "best_so_far": 0.09763296693563461}
+{"call": 45408, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ncccc3F)CC2)cc1", "score": -0.9877567291259766, "best_so_far": 0.09763296693563461}
+{"call": 45409, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0027992725372314, "best_so_far": 0.09763296693563461}
+{"call": 45410, "smiles": "CCc1cccc(CNC(=O)c2ccc(Br)s2)c1", "score": -1.4796184301376343, "best_so_far": 0.09763296693563461}
+{"call": 45411, "smiles": "O=C(CN1CCC(c2ccccc2)CC1)NC1CCCCCC1", "score": -1.49180269241333, "best_so_far": 0.09763296693563461}
+{"call": 45412, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0608010292053223, "best_so_far": 0.09763296693563461}
+{"call": 45413, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2nc[nH]c2c1", "score": -1.1876755952835083, "best_so_far": 0.09763296693563461}
+{"call": 45414, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cn1)N1CCC[C@@H](CO)C1", "score": -0.9869182109832764, "best_so_far": 0.09763296693563461}
+{"call": 45415, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.056542992591858, "best_so_far": 0.09763296693563461}
+{"call": 45416, "smiles": "Cc1ccc(-n2cc(NC(=O)c3nc(C)cs3)cn2)cc1", "score": -1.0316487550735474, "best_so_far": 0.09763296693563461}
+{"call": 45417, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.0432417392730713, "best_so_far": 0.09763296693563461}
+{"call": 45418, "smiles": "Cc1ccc([C@@H]2C[C@@H]2NC(=O)c2ccc(F)cc2Cl)cc1", "score": -0.7972111701965332, "best_so_far": 0.09763296693563461}
+{"call": 45419, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n[nH]1", "score": -0.9112792015075684, "best_so_far": 0.09763296693563461}
+{"call": 45420, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.5005418062210083, "best_so_far": 0.09763296693563461}
+{"call": 45421, "smiles": "O=C(NCc1csc2ccccc12)N1CC[C@H](C2CC2)C1", "score": -1.0152777433395386, "best_so_far": 0.09763296693563461}
+{"call": 45422, "smiles": "O=C(c1ccccn1)N1CCN(CCc2ccc(F)cc2)CC1", "score": -1.2229998111724854, "best_so_far": 0.09763296693563461}
+{"call": 45423, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1954108476638794, "best_so_far": 0.09763296693563461}
+{"call": 45424, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -0.972288191318512, "best_so_far": 0.09763296693563461}
+{"call": 45425, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.456510990858078, "best_so_far": 0.09763296693563461}
+{"call": 45426, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2o1", "score": -1.018229603767395, "best_so_far": 0.09763296693563461}
+{"call": 45427, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0776301622390747, "best_so_far": 0.09763296693563461}
+{"call": 45428, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.5036754608154297, "best_so_far": 0.09763296693563461}
+{"call": 45429, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9530971050262451, "best_so_far": 0.09763296693563461}
+{"call": 45430, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9634785056114197, "best_so_far": 0.09763296693563461}
+{"call": 45431, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)on1", "score": -1.3488966226577759, "best_so_far": 0.09763296693563461}
+{"call": 45432, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(I)c1", "score": -0.9808103442192078, "best_so_far": 0.09763296693563461}
+{"call": 45433, "smiles": "Cc1nccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)n1", "score": -0.9239319562911987, "best_so_far": 0.09763296693563461}
+{"call": 45434, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1238646507263184, "best_so_far": 0.09763296693563461}
+{"call": 45435, "smiles": "Cc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1C", "score": -1.319403886795044, "best_so_far": 0.09763296693563461}
+{"call": 45436, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@H]1NC(=O)c1ccc(Cl)nc1", "score": -0.8729273676872253, "best_so_far": 0.09763296693563461}
+{"call": 45437, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1F", "score": -1.0732014179229736, "best_so_far": 0.09763296693563461}
+{"call": 45438, "smiles": "Cc1csc(C(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)c1", "score": -1.1197237968444824, "best_so_far": 0.09763296693563461}
+{"call": 45439, "smiles": "CCN1CC[NH+]([C@H]2CCCN(C(=O)c3ccc(Br)cc3)C2)CC1", "score": -0.8844940066337585, "best_so_far": 0.09763296693563461}
+{"call": 45440, "smiles": "Nc1ccc(Cl)c(NC(=O)N2CCC[C@H](C(F)(F)F)C2)c1", "score": -0.7041604518890381, "best_so_far": 0.09763296693563461}
+{"call": 45441, "smiles": "O=C([O-])c1ccsc1C(=O)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.9783965945243835, "best_so_far": 0.09763296693563461}
+{"call": 45442, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.212523341178894, "best_so_far": 0.09763296693563461}
+{"call": 45443, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0302995443344116, "best_so_far": 0.09763296693563461}
+{"call": 45444, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0473686456680298, "best_so_far": 0.09763296693563461}
+{"call": 45445, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.168460726737976, "best_so_far": 0.09763296693563461}
+{"call": 45446, "smiles": "CCNC(=O)CN1CC[NH+](Cc2ccccc2C)CC1", "score": -1.608087182044983, "best_so_far": 0.09763296693563461}
+{"call": 45447, "smiles": "COC1CC[NH+](CC(=O)NCc2ccccc2C)CC1", "score": -1.5727840662002563, "best_so_far": 0.09763296693563461}
+{"call": 45448, "smiles": "C[NH+]1CCCC[C@@H]1CNC(=O)CN1Cc2ccccc2C1=O", "score": -1.1177722215652466, "best_so_far": 0.09763296693563461}
+{"call": 45449, "smiles": "Cc1ccccc1-n1ccc(NC(=O)CN2CCCC2=O)n1", "score": -1.159951090812683, "best_so_far": 0.09763296693563461}
+{"call": 45450, "smiles": "Cc1ccc([C@H]2C[C@H](NC(=O)c3ccccc3C)CCO2)cc1", "score": -1.2062057256698608, "best_so_far": 0.09763296693563461}
+{"call": 45451, "smiles": "O=C(Cc1ccc(Br)cc1)N[C@H]1C[C@H](c2ccccc2)C1", "score": -1.339018702507019, "best_so_far": 0.09763296693563461}
+{"call": 45452, "smiles": "Nc1ccc(N2CCC(C(=O)NC3CCCCCC3)CC2)cc1", "score": -1.1838114261627197, "best_so_far": 0.09763296693563461}
+{"call": 45453, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0520524978637695, "best_so_far": 0.09763296693563461}
+{"call": 45454, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.458475798368454, "best_so_far": 0.09763296693563461}
+{"call": 45455, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1303988695144653, "best_so_far": 0.09763296693563461}
+{"call": 45456, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0178868770599365, "best_so_far": 0.09763296693563461}
+{"call": 45457, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0089513063430786, "best_so_far": 0.09763296693563461}
+{"call": 45458, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@H](C(F)(F)F)C1", "score": -0.7723085880279541, "best_so_far": 0.09763296693563461}
+{"call": 45459, "smiles": "O=C(Nc1ccc(Cl)cc1O)N1CCC[C@H](C(F)(F)F)C1", "score": -0.894442081451416, "best_so_far": 0.09763296693563461}
+{"call": 45460, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@H](C(F)(F)F)C1", "score": -0.8979670405387878, "best_so_far": 0.09763296693563461}
+{"call": 45461, "smiles": "CC(C)c1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1", "score": -0.8470771312713623, "best_so_far": 0.09763296693563461}
+{"call": 45462, "smiles": "O=C1CN(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)CCN1", "score": -1.2742635011672974, "best_so_far": 0.09763296693563461}
+{"call": 45463, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0089106559753418, "best_so_far": 0.09763296693563461}
+{"call": 45464, "smiles": "C[C@H]1C[C@H](NC(=O)c2ccccc2Br)CC[C@@H]1c1ccccc1", "score": -0.8983569741249084, "best_so_far": 0.09763296693563461}
+{"call": 45465, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Br)c1", "score": -1.033118724822998, "best_so_far": 0.09763296693563461}
+{"call": 45466, "smiles": "CCN1CC[NH+]([C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)CC1", "score": -1.0556633472442627, "best_so_far": 0.09763296693563461}
+{"call": 45467, "smiles": "CCN1CC[NH+]([C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)CC1", "score": -0.9980040788650513, "best_so_far": 0.09763296693563461}
+{"call": 45468, "smiles": "CCN1CC[NH+]([C@H]2CCCN(C(=O)c3cccc(O)c3)C2)CC1", "score": -1.2051936388015747, "best_so_far": 0.09763296693563461}
+{"call": 45469, "smiles": "CCc1ccc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.009303092956543, "best_so_far": 0.09763296693563461}
+{"call": 45470, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1cccc(Br)c1", "score": -0.8917895555496216, "best_so_far": 0.09763296693563461}
+{"call": 45471, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3F)C2)cc1", "score": -1.257189393043518, "best_so_far": 0.09763296693563461}
+{"call": 45472, "smiles": "Cc1ccccc1N1CCC[C@@H](C(=O)Nc2ccc(O)cc2)C1", "score": -1.1497770547866821, "best_so_far": 0.09763296693563461}
+{"call": 45473, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "score": -0.9927862882614136, "best_so_far": 0.09763296693563461}
+{"call": 45474, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)o1", "score": -1.3045786619186401, "best_so_far": 0.09763296693563461}
+{"call": 45475, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2698533535003662, "best_so_far": 0.09763296693563461}
+{"call": 45476, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0529367923736572, "best_so_far": 0.09763296693563461}
+{"call": 45477, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.9355335235595703, "best_so_far": 0.09763296693563461}
+{"call": 45478, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cc(C)no3)s2)cc1", "score": -0.9170375466346741, "best_so_far": 0.09763296693563461}
+{"call": 45479, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.2658300399780273, "best_so_far": 0.09763296693563461}
+{"call": 45480, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Br)cc2)n[nH]1", "score": -0.9948574900627136, "best_so_far": 0.09763296693563461}
+{"call": 45481, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.1993781328201294, "best_so_far": 0.09763296693563461}
+{"call": 45482, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.9867725372314453, "best_so_far": 0.09763296693563461}
+{"call": 45483, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2[O-])CC1", "score": -1.0919288396835327, "best_so_far": 0.09763296693563461}
+{"call": 45484, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9994519948959351, "best_so_far": 0.09763296693563461}
+{"call": 45485, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3O)CC2)cc1", "score": -1.2056999206542969, "best_so_far": 0.09763296693563461}
+{"call": 45486, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584696590900421, "best_so_far": 0.09763296693563461}
+{"call": 45487, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6253669857978821, "best_so_far": 0.09763296693563461}
+{"call": 45488, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.19921281933784485, "best_so_far": 0.09763296693563461}
+{"call": 45489, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4912633001804352, "best_so_far": 0.09763296693563461}
+{"call": 45490, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H](C(F)(F)F)C1", "score": -0.746100902557373, "best_so_far": 0.09763296693563461}
+{"call": 45491, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](C(F)(F)F)C2)c(Br)c1", "score": -0.7080267071723938, "best_so_far": 0.09763296693563461}
+{"call": 45492, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CCC[C@H](C(F)(F)F)C1", "score": -0.6199278235435486, "best_so_far": 0.09763296693563461}
+{"call": 45493, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CCC[C@H](C(F)(F)F)C1", "score": -0.6515791416168213, "best_so_far": 0.09763296693563461}
+{"call": 45494, "smiles": "CC(C)c1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1", "score": -0.9134538769721985, "best_so_far": 0.09763296693563461}
+{"call": 45495, "smiles": "CN(C)c1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1", "score": -0.8570923805236816, "best_so_far": 0.09763296693563461}
+{"call": 45496, "smiles": "CN(C)c1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1", "score": -0.926115095615387, "best_so_far": 0.09763296693563461}
+{"call": 45497, "smiles": "C[C@@H]([NH3+])c1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1", "score": -0.8354682326316833, "best_so_far": 0.09763296693563461}
+{"call": 45498, "smiles": "Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)n1", "score": -1.0495109558105469, "best_so_far": 0.09763296693563461}
+{"call": 45499, "smiles": "Nc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)c1", "score": -1.1244800090789795, "best_so_far": 0.09763296693563461}
+{"call": 45500, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(F)c1", "score": -1.1464424133300781, "best_so_far": 0.09763296693563461}
+{"call": 45501, "smiles": "Nc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)c1", "score": -1.1245877742767334, "best_so_far": 0.09763296693563461}
+{"call": 45502, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](C(F)(F)F)C2)c(C)c1", "score": -0.9509543180465698, "best_so_far": 0.09763296693563461}
+{"call": 45503, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](C(F)(F)F)C2)c(F)c1", "score": -0.7962902784347534, "best_so_far": 0.09763296693563461}
+{"call": 45504, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H](C(F)(F)F)C1", "score": -0.7450339794158936, "best_so_far": 0.09763296693563461}
+{"call": 45505, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](C(F)(F)F)C2)c(C)n1", "score": -0.8024741411209106, "best_so_far": 0.09763296693563461}
+{"call": 45506, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCC[C@H](C(F)(F)F)C1", "score": -0.9525986313819885, "best_so_far": 0.09763296693563461}
+{"call": 45507, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](C(F)(F)F)C2)c(Cl)c1", "score": -0.827824056148529, "best_so_far": 0.09763296693563461}
+{"call": 45508, "smiles": "Cc1cc(N)ccc1NC(=O)N1CCC[C@H](C(F)(F)F)C1", "score": -0.909940779209137, "best_so_far": 0.09763296693563461}
+{"call": 45509, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](C(F)(F)F)C2)c(F)c1", "score": -0.9026656150817871, "best_so_far": 0.09763296693563461}
+{"call": 45510, "smiles": "C[C@H]1C[C@H](NC(=O)c2ccccc2O)CC[C@@H]1c1ccccc1", "score": -1.0840026140213013, "best_so_far": 0.09763296693563461}
+{"call": 45511, "smiles": "C[C@@H]1C[C@H](NC(=O)c2ccccc2Br)CC[C@@H]1c1ccccc1", "score": -0.9055105447769165, "best_so_far": 0.09763296693563461}
+{"call": 45512, "smiles": "C[C@@H]1C[C@@H](NC(=O)c2ccccc2Br)CCN1c1ccccc1", "score": -0.9279333353042603, "best_so_far": 0.09763296693563461}
+{"call": 45513, "smiles": "C[C@@H]1C[C@H](NC(=O)c2ccccc2Cl)CCN1c1ccccc1", "score": -0.9488780498504639, "best_so_far": 0.09763296693563461}
+{"call": 45514, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)no1", "score": -0.7579578757286072, "best_so_far": 0.09763296693563461}
+{"call": 45515, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cc(C)[nH]n3)s2)cc1", "score": -0.8124819993972778, "best_so_far": 0.09763296693563461}
+{"call": 45516, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)o1", "score": -0.8613128662109375, "best_so_far": 0.09763296693563461}
+{"call": 45517, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)no1", "score": -0.8521465063095093, "best_so_far": 0.09763296693563461}
+{"call": 45518, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(N)cc2)cc1", "score": -1.4885512590408325, "best_so_far": 0.09763296693563461}
+{"call": 45519, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)C1", "score": -1.114913821220398, "best_so_far": 0.09763296693563461}
+{"call": 45520, "smiles": "O=C(Nc1nc2ccccc2s1)c1cc(C2CCOCC2)[nH]n1", "score": -0.8454160690307617, "best_so_far": 0.09763296693563461}
+{"call": 45521, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2133945226669312, "best_so_far": 0.09763296693563461}
+{"call": 45522, "smiles": "Cc1cnc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -0.7354996204376221, "best_so_far": 0.09763296693563461}
+{"call": 45523, "smiles": "O=C(NCC1CCCCC1)N[C@@H]1CCC[C@@H](O)C1", "score": -1.6553199291229248, "best_so_far": 0.09763296693563461}
+{"call": 45524, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1299800872802734, "best_so_far": 0.09763296693563461}
+{"call": 45525, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.4634004831314087, "best_so_far": 0.09763296693563461}
+{"call": 45526, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3073958158493042, "best_so_far": 0.09763296693563461}
+{"call": 45527, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.030783772468567, "best_so_far": 0.09763296693563461}
+{"call": 45528, "smiles": "CN1CCN(c2ccc(CNc3ccc(F)cc3)cc2)CC1", "score": -1.277396559715271, "best_so_far": 0.09763296693563461}
+{"call": 45529, "smiles": "CCC(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2)CC1", "score": -1.2941707372665405, "best_so_far": 0.09763296693563461}
+{"call": 45530, "smiles": "Cc1ccc(N)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1201599836349487, "best_so_far": 0.09763296693563461}
+{"call": 45531, "smiles": "Cc1ccc(N2CCN(C(=O)C(O)=NCc3ccccc3)CC2)cc1", "score": -1.2801018953323364, "best_so_far": 0.09763296693563461}
+{"call": 45532, "smiles": "Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1Br", "score": -1.2150979042053223, "best_so_far": 0.09763296693563461}
+{"call": 45533, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1459436416625977, "best_so_far": 0.09763296693563461}
+{"call": 45534, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3751498460769653, "best_so_far": 0.09763296693563461}
+{"call": 45535, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.1396598815917969, "best_so_far": 0.09763296693563461}
+{"call": 45536, "smiles": "O=C(C1CCOCC1)N1CCC[C@@H](C(O)=NCc2ccc(F)cc2)C1", "score": -1.0834393501281738, "best_so_far": 0.09763296693563461}
+{"call": 45537, "smiles": "Fc1ccc(C[NH2+][C@H]2CCCO[C@H]2c2ccccc2)cc1Br", "score": -1.1949892044067383, "best_so_far": 0.09763296693563461}
+{"call": 45538, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354542970657349, "best_so_far": 0.09763296693563461}
+{"call": 45539, "smiles": "COc1cccc(C(=O)NC[C@H]2C[C@@H]2C2CC2)c1", "score": -1.4942668676376343, "best_so_far": 0.09763296693563461}
+{"call": 45540, "smiles": "Cc1ccc(CN2CCC(Nc3ccc(C)cc3)CC2)cc1", "score": -1.4170026779174805, "best_so_far": 0.09763296693563461}
+{"call": 45541, "smiles": "O=C(c1ccc(Cl)cn1)N1CCC(Oc2ccccc2Cl)CC1", "score": -0.8452702760696411, "best_so_far": 0.09763296693563461}
+{"call": 45542, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(O)c1", "score": -1.2186298370361328, "best_so_far": 0.09763296693563461}
+{"call": 45543, "smiles": "Fc1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1F", "score": -1.1968653202056885, "best_so_far": 0.09763296693563461}
+{"call": 45544, "smiles": "COc1ccc(N2CCN(Cc3nc4ccccc4s3)CC2)cc1", "score": -0.8994189500808716, "best_so_far": 0.09763296693563461}
+{"call": 45545, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(F)ncc1F", "score": -0.9326348900794983, "best_so_far": 0.09763296693563461}
+{"call": 45546, "smiles": "O=C(NC[C@@H](O)Cc1cccc(Br)c1)c1ccc(F)cc1", "score": -1.2810111045837402, "best_so_far": 0.09763296693563461}
+{"call": 45547, "smiles": "Oc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.2273898124694824, "best_so_far": 0.09763296693563461}
+{"call": 45548, "smiles": "CC1CCN(C(=O)c2ccc(C[NH+]3CCC[C@H]([NH3+])C3)cc2)CC1", "score": -1.1256871223449707, "best_so_far": 0.09763296693563461}
+{"call": 45549, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.280478596687317, "best_so_far": 0.09763296693563461}
+{"call": 45550, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2cccc(F)c2)C1", "score": -1.1313767433166504, "best_so_far": 0.09763296693563461}
+{"call": 45551, "smiles": "O=C(NCC(O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.281523585319519, "best_so_far": 0.09763296693563461}
+{"call": 45552, "smiles": "Cc1ccc(C(=O)NC2(c3ccc(F)cc3)COC2)cc1", "score": -1.4220378398895264, "best_so_far": 0.09763296693563461}
+{"call": 45553, "smiles": "Cc1[nH+]cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)s1", "score": -1.1551876068115234, "best_so_far": 0.09763296693563461}
+{"call": 45554, "smiles": "Fc1ccc(CN2CCC(Cc3ccc(I)cc3)CC2)cc1", "score": -1.260250449180603, "best_so_far": 0.09763296693563461}
+{"call": 45555, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCC(Cc2ccccc2)CC1", "score": -0.8804508447647095, "best_so_far": 0.09763296693563461}
+{"call": 45556, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)c(Cl)c1", "score": -1.084606647491455, "best_so_far": 0.09763296693563461}
+{"call": 45557, "smiles": "CC(C)(CC(=O)[O-])C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.1804211139678955, "best_so_far": 0.09763296693563461}
+{"call": 45558, "smiles": "Cc1ccc([C@H]2COCCN2C(=O)Nc2nnc(C)s2)o1", "score": -1.0001269578933716, "best_so_far": 0.09763296693563461}
+{"call": 45559, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1ccn(C2CCCCC2)n1", "score": -1.0989354848861694, "best_so_far": 0.09763296693563461}
+{"call": 45560, "smiles": "Cc1ccc(C[C@@H]2CCCCN2C(=O)c2cnc(C)s2)o1", "score": -1.0905020236968994, "best_so_far": 0.09763296693563461}
+{"call": 45561, "smiles": "Cc1cc(C(=O)Nc2cc(C)n(C3CCCCC3)n2)no1", "score": -1.0676554441452026, "best_so_far": 0.09763296693563461}
+{"call": 45562, "smiles": "CCc1ccc(C(=O)NCc2ccn(C)n2)cc1", "score": -1.5302553176879883, "best_so_far": 0.09763296693563461}
+{"call": 45563, "smiles": "COc1ccc(CNC(=O)c2ccn(C)c2)cc1", "score": -1.6343507766723633, "best_so_far": 0.09763296693563461}
+{"call": 45564, "smiles": "CCOc1ccc(C(=O)Nc2cnn(C)c2)cc1", "score": -1.668026089668274, "best_so_far": 0.09763296693563461}
+{"call": 45565, "smiles": "Cc1ccc(NC(=O)C[NH+]2CCN(C3CCCCC3)CC2)cc1", "score": -1.497219204902649, "best_so_far": 0.09763296693563461}
+{"call": 45566, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(Cl)ccc1O", "score": -1.1829335689544678, "best_so_far": 0.09763296693563461}
+{"call": 45567, "smiles": "Cc1nc(NCc2ccccc2)cc(-c2ccc(F)cc2)n1", "score": -1.0992779731750488, "best_so_far": 0.09763296693563461}
+{"call": 45568, "smiles": "O=C(Nc1ccccc1)c1ccc(O)c(-c2ccccc2)c1", "score": -1.418838620185852, "best_so_far": 0.09763296693563461}
+{"call": 45569, "smiles": "C[C@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@H](C)O1", "score": -1.5041429996490479, "best_so_far": 0.09763296693563461}
+{"call": 45570, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1698209047317505, "best_so_far": 0.09763296693563461}
+{"call": 45571, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.5501948595046997, "best_so_far": 0.09763296693563461}
+{"call": 45572, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)[C@@H]3CC[NH+](C)C3)C2)cc1", "score": -1.2418097257614136, "best_so_far": 0.09763296693563461}
+{"call": 45573, "smiles": "C[C@H]1CC(=O)N(c2ccc(NC(=O)c3ccccc3)cc2)C1", "score": -1.3123540878295898, "best_so_far": 0.09763296693563461}
+{"call": 45574, "smiles": "O=C(c1ccc(Br)cc1)N1CCNCC1", "score": -1.6246535778045654, "best_so_far": 0.09763296693563461}
+{"call": 45575, "smiles": "O=C([C@@H]1CCc2ccc(O)cc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6072720885276794, "best_so_far": 0.09763296693563461}
+{"call": 45576, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5925185680389404, "best_so_far": 0.09763296693563461}
+{"call": 45577, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9524181485176086, "best_so_far": 0.09763296693563461}
+{"call": 45578, "smiles": "CC(Oc1ccc(-c2ccccc2)cc1)C(O)=NC(C)C(F)(F)F", "score": -1.1775567531585693, "best_so_far": 0.09763296693563461}
+{"call": 45579, "smiles": "OC(CSCc1ccc(Br)cc1)=NCc1ccc(F)cc1", "score": -1.4385781288146973, "best_so_far": 0.09763296693563461}
+{"call": 45580, "smiles": "C[C@H]1CCCC[NH+]1CC(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.4195678234100342, "best_so_far": 0.09763296693563461}
+{"call": 45581, "smiles": "C[C@H]1CCCCN1CC(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.3939447402954102, "best_so_far": 0.09763296693563461}
+{"call": 45582, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9736959338188171, "best_so_far": 0.09763296693563461}
+{"call": 45583, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1639810800552368, "best_so_far": 0.09763296693563461}
+{"call": 45584, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.084616780281067, "best_so_far": 0.09763296693563461}
+{"call": 45585, "smiles": "O=C(c1ccccn1)N1CC[NH+](CCc2ccc(O)cc2)CC1", "score": -1.3441754579544067, "best_so_far": 0.09763296693563461}
+{"call": 45586, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6317376494407654, "best_so_far": 0.09763296693563461}
+{"call": 45587, "smiles": "Cc1cc[n+](NC(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -1.0067404508590698, "best_so_far": 0.09763296693563461}
+{"call": 45588, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.4572393000125885, "best_so_far": 0.09763296693563461}
+{"call": 45589, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -0.9978264570236206, "best_so_far": 0.09763296693563461}
+{"call": 45590, "smiles": "Cc1cc(Br)ccc1OC1CCN(C(=O)c2ccccc2)CC1", "score": -1.057186484336853, "best_so_far": 0.09763296693563461}
+{"call": 45591, "smiles": "O=C(c1ccccc1Br)N1CCC(Oc2ccccc2O)CC1", "score": -1.0485661029815674, "best_so_far": 0.09763296693563461}
+{"call": 45592, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3F)CC2)cc1", "score": -1.1507489681243896, "best_so_far": 0.09763296693563461}
+{"call": 45593, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccc2Cl)CC1", "score": -1.049320936203003, "best_so_far": 0.09763296693563461}
+{"call": 45594, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6948236227035522, "best_so_far": 0.09763296693563461}
+{"call": 45595, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6248804926872253, "best_so_far": 0.09763296693563461}
+{"call": 45596, "smiles": "Cc1ccc(N2CCN(C(=O)[C@@H]3COc4ccc(C)cc4O3)CC2)cc1", "score": -0.8227154016494751, "best_so_far": 0.09763296693563461}
+{"call": 45597, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5861061215400696, "best_so_far": 0.09763296693563461}
+{"call": 45598, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2noc(C)n2)o1", "score": -1.2097930908203125, "best_so_far": 0.09763296693563461}
+{"call": 45599, "smiles": "Cc1ccc(-c2cnn(C)c2)o1", "score": -1.8134608268737793, "best_so_far": 0.09763296693563461}
+{"call": 45600, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccc(C)o3)cc2)no1", "score": -1.337870717048645, "best_so_far": 0.09763296693563461}
+{"call": 45601, "smiles": "Cc1cc(NC(=O)c2ccc(Br)o2)n(C2CCCCC2)n1", "score": -0.9641785025596619, "best_so_far": 0.09763296693563461}
+{"call": 45602, "smiles": "Cc1cc(C(=O)N[C@@]2(C)CC[NH+](C3CCCCC3)C2)n[nH]1", "score": -1.2137608528137207, "best_so_far": 0.09763296693563461}
+{"call": 45603, "smiles": "CC1(C)CC[C@@H](NC(=O)c2cc(C3CCCCC3)on2)C1", "score": -1.3308203220367432, "best_so_far": 0.09763296693563461}
+{"call": 45604, "smiles": "Cc1cc(C(=O)N[C@]2(C)CC[NH+](C3CCCCC3)C2)no1", "score": -1.344197154045105, "best_so_far": 0.09763296693563461}
+{"call": 45605, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1cc(C2CCCCC2)on1", "score": -1.1701477766036987, "best_so_far": 0.09763296693563461}
+{"call": 45606, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(Oc2ccccc2)CC1", "score": -1.083535075187683, "best_so_far": 0.09763296693563461}
+{"call": 45607, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "score": -1.1932244300842285, "best_so_far": 0.09763296693563461}
+{"call": 45608, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(Oc2ccccc2)CC1", "score": -1.079123616218567, "best_so_far": 0.09763296693563461}
+{"call": 45609, "smiles": "Cc1cccc(C)c1C(=O)N1CCC(Cc2ccccc2)CC1", "score": -1.094036340713501, "best_so_far": 0.09763296693563461}
+{"call": 45610, "smiles": "Cc1ccc(C(=O)N2CCCC[C@H]2Cc2ncc(C)s2)o1", "score": -1.0856292247772217, "best_so_far": 0.09763296693563461}
+{"call": 45611, "smiles": "Cc1ccc(C[C@@H]2CCCCN2C(=O)c2ccn(C)n2)o1", "score": -1.1742594242095947, "best_so_far": 0.09763296693563461}
+{"call": 45612, "smiles": "Cc1ccc(C(=O)N2CCCC[C@@H]2Cc2csc(C)n2)s1", "score": -0.8231993317604065, "best_so_far": 0.09763296693563461}
+{"call": 45613, "smiles": "Cc1noc(C[C@@H]2CCCCN2C(=O)c2ccc(C)s2)n1", "score": -1.0323784351348877, "best_so_far": 0.09763296693563461}
+{"call": 45614, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.4896528124809265, "best_so_far": 0.09763296693563461}
+{"call": 45615, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6491179466247559, "best_so_far": 0.09763296693563461}
+{"call": 45616, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.303371787071228, "best_so_far": 0.09763296693563461}
+{"call": 45617, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36000484228134155, "best_so_far": 0.09763296693563461}
+{"call": 45618, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6906452178955078, "best_so_far": 0.09763296693563461}
+{"call": 45619, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7619972229003906, "best_so_far": 0.09763296693563461}
+{"call": 45620, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8165023326873779, "best_so_far": 0.09763296693563461}
+{"call": 45621, "smiles": "O=C(c1ccc2nc(O)ncc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4979149103164673, "best_so_far": 0.09763296693563461}
+{"call": 45622, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5503286719322205, "best_so_far": 0.09763296693563461}
+{"call": 45623, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5292358994483948, "best_so_far": 0.09763296693563461}
+{"call": 45624, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.5149231553077698, "best_so_far": 0.09763296693563461}
+{"call": 45625, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.9463847279548645, "best_so_far": 0.09763296693563461}
+{"call": 45626, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.37844619154930115, "best_so_far": 0.09763296693563461}
+{"call": 45627, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5085873007774353, "best_so_far": 0.09763296693563461}
+{"call": 45628, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.3716317415237427, "best_so_far": 0.09763296693563461}
+{"call": 45629, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36112263798713684, "best_so_far": 0.09763296693563461}
+{"call": 45630, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34988200664520264, "best_so_far": 0.09763296693563461}
+{"call": 45631, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.598145604133606, "best_so_far": 0.09763296693563461}
+{"call": 45632, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5302953720092773, "best_so_far": 0.09763296693563461}
+{"call": 45633, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39971670508384705, "best_so_far": 0.09763296693563461}
+{"call": 45634, "smiles": "Cc1ccc2c(c1)OC[C@H](C(=O)N1CCN(c3ccc(F)cc3)CC1)O2", "score": -0.7509194016456604, "best_so_far": 0.09763296693563461}
+{"call": 45635, "smiles": "Cc1ccc2c(c1)OC[C@@H](C(=O)N1CCN(c3ccc(F)cc3)CC1)O2", "score": -0.7582167983055115, "best_so_far": 0.09763296693563461}
+{"call": 45636, "smiles": "O=C([C@@H]1COc2cc(F)ccc2O1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6857935786247253, "best_so_far": 0.09763296693563461}
+{"call": 45637, "smiles": "O=C([C@H]1COc2cc(F)ccc2O1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6858015060424805, "best_so_far": 0.09763296693563461}
+{"call": 45638, "smiles": "Cc1ccc(C(=O)N2CCCC[C@@H]2Cc2csc(C)n2)o1", "score": -1.0916783809661865, "best_so_far": 0.09763296693563461}
+{"call": 45639, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2Cc2csc(C)n2)no1", "score": -0.9304684996604919, "best_so_far": 0.09763296693563461}
+{"call": 45640, "smiles": "Cc1ccc(C[C@@H]2CCCCN2C(=O)c2cnn(C)c2)o1", "score": -1.2119396924972534, "best_so_far": 0.09763296693563461}
+{"call": 45641, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2Cc2csc(C)n2)n[nH]1", "score": -0.8986861109733582, "best_so_far": 0.09763296693563461}
+{"call": 45642, "smiles": "Cc1cc(NC(=O)c2ccc(Br)o2)n(C2CCCCC2)n1", "score": -0.9638797044754028, "best_so_far": 0.09763296693563461}
+{"call": 45643, "smiles": "Cc1cc(NC(=O)c2ccc(Br)o2)n(C2CCCCC2)n1", "score": -0.9532949924468994, "best_so_far": 0.09763296693563461}
+{"call": 45644, "smiles": "Cc1cc(NC(=O)c2ccc(Br)o2)n(C2CCCCC2)n1", "score": -0.962035596370697, "best_so_far": 0.09763296693563461}
+{"call": 45645, "smiles": "Cn1cc(NC(=O)c2ccc(Br)o2)c(C2CCCCC2)n1", "score": -0.9411059617996216, "best_so_far": 0.09763296693563461}
+{"call": 45646, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)OCCO2", "score": -1.3567540645599365, "best_so_far": 0.09763296693563461}
+{"call": 45647, "smiles": "Cc1ccc(N2CCC(NCc3ccc(F)cc3)CC2)cc1", "score": -1.3628480434417725, "best_so_far": 0.09763296693563461}
+{"call": 45648, "smiles": "CC(C)N=C(O)COc1ccc(NC(=O)C(C)C)cc1", "score": -1.4845772981643677, "best_so_far": 0.09763296693563461}
+{"call": 45649, "smiles": "[NH3+]C[C@H]1CCCN(C(=O)[C@@H]2CCC[C@H](c3ccc(F)cc3)C2)C1", "score": -0.9038272500038147, "best_so_far": 0.09763296693563461}
+{"call": 45650, "smiles": "C[C@@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1", "score": -1.154434323310852, "best_so_far": 0.09763296693563461}
+{"call": 45651, "smiles": "O=C(c1cccc(F)c1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9796217679977417, "best_so_far": 0.09763296693563461}
+{"call": 45652, "smiles": "C[NH+]1CCC[C@@H](NC(=O)C2CC(c3ccc(F)cc3)C2)C1", "score": -1.1225082874298096, "best_so_far": 0.09763296693563461}
+{"call": 45653, "smiles": "C[NH+]1CCC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC1", "score": -1.2189862728118896, "best_so_far": 0.09763296693563461}
+{"call": 45654, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.342566728591919, "best_so_far": 0.09763296693563461}
+{"call": 45655, "smiles": "Cc1ccc(-n2nc(C)cc2NCCN2CCCCC2)cc1", "score": -1.175612449645996, "best_so_far": 0.09763296693563461}
+{"call": 45656, "smiles": "Cc1cc(F)ccc1CN1CCN(C(=O)c2ccccc2)CC1", "score": -1.088573932647705, "best_so_far": 0.09763296693563461}
+{"call": 45657, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9172050356864929, "best_so_far": 0.09763296693563461}
+{"call": 45658, "smiles": "CC(C)[C@@H](C)C(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.254572868347168, "best_so_far": 0.09763296693563461}
+{"call": 45659, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0564334392547607, "best_so_far": 0.09763296693563461}
+{"call": 45660, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1", "score": -0.868854284286499, "best_so_far": 0.09763296693563461}
+{"call": 45661, "smiles": "Cc1ccc(OCC(=O)NC2CCCCCc3ccccc32)cc1", "score": -1.1646660566329956, "best_so_far": 0.09763296693563461}
+{"call": 45662, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.0303635597229004, "best_so_far": 0.09763296693563461}
+{"call": 45663, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)C(C)C)cc1", "score": -1.2132505178451538, "best_so_far": 0.09763296693563461}
+{"call": 45664, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.074305534362793, "best_so_far": 0.09763296693563461}
+{"call": 45665, "smiles": "O=C(NC1CC(c2ccccc2)C1)N1CCc2ccccc2C1", "score": -1.113013744354248, "best_so_far": 0.09763296693563461}
+{"call": 45666, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0494529008865356, "best_so_far": 0.09763296693563461}
+{"call": 45667, "smiles": "Cc1cc(NCc2ccc(Cl)cc2)nc(-c2ccccc2)n1", "score": -0.9710617065429688, "best_so_far": 0.09763296693563461}
+{"call": 45668, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.046479344367981, "best_so_far": 0.09763296693563461}
+{"call": 45669, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.042621374130249, "best_so_far": 0.09763296693563461}
+{"call": 45670, "smiles": "NS(=O)(=O)[C@H]1CCCN(C(=O)N2CCN(c3ccccc3)CC2)C1", "score": -1.0851303339004517, "best_so_far": 0.09763296693563461}
+{"call": 45671, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2007994651794434, "best_so_far": 0.09763296693563461}
+{"call": 45672, "smiles": "CC[C@H](F)C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)CC(C)C", "score": -1.212238073348999, "best_so_far": 0.09763296693563461}
+{"call": 45673, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172390103340149, "best_so_far": 0.09763296693563461}
+{"call": 45674, "smiles": "CC[NH+]1CCC(N2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1", "score": -0.8236179947853088, "best_so_far": 0.09763296693563461}
+{"call": 45675, "smiles": "O=C(Nc1ccccc1)[C@H]1CCCC(=O)N1c1ccccc1", "score": -1.3950493335723877, "best_so_far": 0.09763296693563461}
+{"call": 45676, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)C1", "score": -1.075650691986084, "best_so_far": 0.09763296693563461}
+{"call": 45677, "smiles": "O=C(NCC1CCOCC1)[C@H]1CC[NH+](C2CC2)C1", "score": -1.6053071022033691, "best_so_far": 0.09763296693563461}
+{"call": 45678, "smiles": "CC1(C)CC(C(=O)N2CCC[C@H](Oc3ccccc3)C2)C1", "score": -1.5200023651123047, "best_so_far": 0.09763296693563461}
+{"call": 45679, "smiles": "O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)C1CCCCC1", "score": -0.9647057056427002, "best_so_far": 0.09763296693563461}
+{"call": 45680, "smiles": "COc1cccc(N2CCN(C(=O)[C@@H]3CCC[NH+](C)C3)CC2)c1", "score": -1.1079765558242798, "best_so_far": 0.09763296693563461}
+{"call": 45681, "smiles": "CC(C)[NH+]1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.061583399772644, "best_so_far": 0.09763296693563461}
+{"call": 45682, "smiles": "Nc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3F)C2)cc1", "score": -0.9956490397453308, "best_so_far": 0.09763296693563461}
+{"call": 45683, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccccc1F", "score": -1.217111587524414, "best_so_far": 0.09763296693563461}
+{"call": 45684, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9835636019706726, "best_so_far": 0.09763296693563461}
+{"call": 45685, "smiles": "C[C@H]1CSCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.8568278551101685, "best_so_far": 0.09763296693563461}
+{"call": 45686, "smiles": "O=C(c1ccc2ncoc2c1)N1CCC[C@@H](C[NH+]2CCCC2)C1", "score": -1.1066824197769165, "best_so_far": 0.09763296693563461}
+{"call": 45687, "smiles": "O=C(c1ccc(Br)cc1Cl)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.7860022783279419, "best_so_far": 0.09763296693563461}
+{"call": 45688, "smiles": "CC(C)N1CCC[C@@H](C(=O)N2CCC(c3ccccc3)CC2)C1", "score": -1.1496531963348389, "best_so_far": 0.09763296693563461}
+{"call": 45689, "smiles": "O=C(c1ccc(F)cc1)N1CCC(CC[NH+]2CCOCC2)CC1", "score": -1.266258955001831, "best_so_far": 0.09763296693563461}
+{"call": 45690, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9611913561820984, "best_so_far": 0.09763296693563461}
+{"call": 45691, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -0.9527797698974609, "best_so_far": 0.09763296693563461}
+{"call": 45692, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9972572922706604, "best_so_far": 0.09763296693563461}
+{"call": 45693, "smiles": "O=C(N[C@@H]1CC12CCC2)N1CCC(c2ccccc2)CC1", "score": -1.400117039680481, "best_so_far": 0.09763296693563461}
+{"call": 45694, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9826706647872925, "best_so_far": 0.09763296693563461}
+{"call": 45695, "smiles": "Cc1ccc(N2CCN(Cc3ccc(S(N)(=O)=O)s3)CC2)cc1", "score": -1.0670000314712524, "best_so_far": 0.09763296693563461}
+{"call": 45696, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.095555305480957, "best_so_far": 0.09763296693563461}
+{"call": 45697, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.367493748664856, "best_so_far": 0.09763296693563461}
+{"call": 45698, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)N1CCC[C@H]1c1ccccc1", "score": -1.1543110609054565, "best_so_far": 0.09763296693563461}
+{"call": 45699, "smiles": "Cc1cc(NCc2ccc(Br)cc2)nc(-c2ccccc2)n1", "score": -0.945848286151886, "best_so_far": 0.09763296693563461}
+{"call": 45700, "smiles": "Cc1cc(NCc2ccc(-c3ccccc3)cc2)ccc1N", "score": -1.2743605375289917, "best_so_far": 0.09763296693563461}
+{"call": 45701, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCCN(c2ccccc2)CC1", "score": -1.2193567752838135, "best_so_far": 0.09763296693563461}
+{"call": 45702, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(-c3ccco3)cc2)CC1", "score": -1.242104411125183, "best_so_far": 0.09763296693563461}
+{"call": 45703, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274081110954285, "best_so_far": 0.09763296693563461}
+{"call": 45704, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8782020807266235, "best_so_far": 0.09763296693563461}
+{"call": 45705, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8194677829742432, "best_so_far": 0.09763296693563461}
+{"call": 45706, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.994234025478363, "best_so_far": 0.09763296693563461}
+{"call": 45707, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.1520127058029175, "best_so_far": 0.09763296693563461}
+{"call": 45708, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2o1", "score": -1.0182193517684937, "best_so_far": 0.09763296693563461}
+{"call": 45709, "smiles": "Nc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3Cl)C2)cc1", "score": -1.0211204290390015, "best_so_far": 0.09763296693563461}
+{"call": 45710, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8222178816795349, "best_so_far": 0.09763296693563461}
+{"call": 45711, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8207026720046997, "best_so_far": 0.09763296693563461}
+{"call": 45712, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6284911036491394, "best_so_far": 0.09763296693563461}
+{"call": 45713, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)cc1", "score": -0.7926124334335327, "best_so_far": 0.09763296693563461}
+{"call": 45714, "smiles": "Cc1ccc(C(=O)N2CCC(CCN3CCCCC3)CC2)cc1", "score": -1.295636534690857, "best_so_far": 0.09763296693563461}
+{"call": 45715, "smiles": "O=C([O-])C1CCN(C(=O)c2coc(C3CCCCC3)n2)CC1", "score": -1.05414879322052, "best_so_far": 0.09763296693563461}
+{"call": 45716, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.7436733841896057, "best_so_far": 0.09763296693563461}
+{"call": 45717, "smiles": "Cc1cc(O)ccc1C(=O)N1CCC(OC2CCCCC2)CC1", "score": -1.1928983926773071, "best_so_far": 0.09763296693563461}
+{"call": 45718, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7382131218910217, "best_so_far": 0.09763296693563461}
+{"call": 45719, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1", "score": -0.741356372833252, "best_so_far": 0.09763296693563461}
+{"call": 45720, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1", "score": -0.7146394848823547, "best_so_far": 0.09763296693563461}
+{"call": 45721, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.7994837760925293, "best_so_far": 0.09763296693563461}
+{"call": 45722, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)[C@@H]1CCCC[C@@H]1O", "score": -1.045697808265686, "best_so_far": 0.09763296693563461}
+{"call": 45723, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Br)cc1", "score": -0.8560798168182373, "best_so_far": 0.09763296693563461}
+{"call": 45724, "smiles": "C[C@H]1CN(C(=O)NC2CCN(c3ccccc3)CC2)CCCO1", "score": -1.4354290962219238, "best_so_far": 0.09763296693563461}
+{"call": 45725, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)N1CCCC[C@H](F)C1", "score": -1.1678119897842407, "best_so_far": 0.09763296693563461}
+{"call": 45726, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.965299665927887, "best_so_far": 0.09763296693563461}
+{"call": 45727, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.7784121632575989, "best_so_far": 0.09763296693563461}
+{"call": 45728, "smiles": "Nc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0275644063949585, "best_so_far": 0.09763296693563461}
+{"call": 45729, "smiles": "CC(C)C(C)C(=O)NCc1ccc(-c2ccccc2)cc1", "score": -1.376252293586731, "best_so_far": 0.09763296693563461}
+{"call": 45730, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.720323920249939, "best_so_far": 0.09763296693563461}
+{"call": 45731, "smiles": "Cc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1Cl", "score": -1.1787199974060059, "best_so_far": 0.09763296693563461}
+{"call": 45732, "smiles": "CC(=O)Nc1ccc(OCc2ccccc2)cc1", "score": -1.698720097541809, "best_so_far": 0.09763296693563461}
+{"call": 45733, "smiles": "O=C1C[C@@H](NC(=O)N2CCC(c3ccccc3)CC2)CCN1", "score": -1.3062353134155273, "best_so_far": 0.09763296693563461}
+{"call": 45734, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -1.0392260551452637, "best_so_far": 0.09763296693563461}
+{"call": 45735, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8608706593513489, "best_so_far": 0.09763296693563461}
+{"call": 45736, "smiles": "Cc1ccc(N2CCN(C(=O)NC3CC[NH+](C)CC3)CC2)cc1", "score": -1.2380518913269043, "best_so_far": 0.09763296693563461}
+{"call": 45737, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9496103525161743, "best_so_far": 0.09763296693563461}
+{"call": 45738, "smiles": "O=C(Nc1ccccc1Cl)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8887692093849182, "best_so_far": 0.09763296693563461}
+{"call": 45739, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0277513265609741, "best_so_far": 0.09763296693563461}
+{"call": 45740, "smiles": "O=C(Nc1ccc(Br)cc1O)N1CCC(c2ccccc2)CC1", "score": -0.9812949895858765, "best_so_far": 0.09763296693563461}
+{"call": 45741, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9410914182662964, "best_so_far": 0.09763296693563461}
+{"call": 45742, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1C", "score": -1.069176197052002, "best_so_far": 0.09763296693563461}
+{"call": 45743, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6570777297019958, "best_so_far": 0.09763296693563461}
+{"call": 45744, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7288993000984192, "best_so_far": 0.09763296693563461}
+{"call": 45745, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6728829145431519, "best_so_far": 0.09763296693563461}
+{"call": 45746, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8588409423828125, "best_so_far": 0.09763296693563461}
+{"call": 45747, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6672266721725464, "best_so_far": 0.09763296693563461}
+{"call": 45748, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1C", "score": -0.7752376198768616, "best_so_far": 0.09763296693563461}
+{"call": 45749, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6641151309013367, "best_so_far": 0.09763296693563461}
+{"call": 45750, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1", "score": -0.7328721284866333, "best_so_far": 0.09763296693563461}
+{"call": 45751, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8388935923576355, "best_so_far": 0.09763296693563461}
+{"call": 45752, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6645060777664185, "best_so_far": 0.09763296693563461}
+{"call": 45753, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.7769151926040649, "best_so_far": 0.09763296693563461}
+{"call": 45754, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.804506778717041, "best_so_far": 0.09763296693563461}
+{"call": 45755, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1Cl", "score": -0.659744381904602, "best_so_far": 0.09763296693563461}
+{"call": 45756, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352331876754761, "best_so_far": 0.09763296693563461}
+{"call": 45757, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.7404199838638306, "best_so_far": 0.09763296693563461}
+{"call": 45758, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.839850127696991, "best_so_far": 0.09763296693563461}
+{"call": 45759, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -0.9156647324562073, "best_so_far": 0.09763296693563461}
+{"call": 45760, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c(O)c1", "score": -1.1038708686828613, "best_so_far": 0.09763296693563461}
+{"call": 45761, "smiles": "O=C(CC1CCc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.877047598361969, "best_so_far": 0.09763296693563461}
+{"call": 45762, "smiles": "O=C([C@@H]1CCCc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.7770809531211853, "best_so_far": 0.09763296693563461}
+{"call": 45763, "smiles": "O=C(C1CCCc2ccccc21)N1CCN(Cc2ccc(O)cc2)CC1", "score": -0.8550904989242554, "best_so_far": 0.09763296693563461}
+{"call": 45764, "smiles": "O=C(C1CCCc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.7006494998931885, "best_so_far": 0.09763296693563461}
+{"call": 45765, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1", "score": -0.8019475340843201, "best_so_far": 0.09763296693563461}
+{"call": 45766, "smiles": "Cc1ccc(CC(=O)N2CCN(c3cc(C)nc(C)n3)CC2)cc1", "score": -0.6979386806488037, "best_so_far": 0.09763296693563461}
+{"call": 45767, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8272961378097534, "best_so_far": 0.09763296693563461}
+{"call": 45768, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6641099452972412, "best_so_far": 0.09763296693563461}
+{"call": 45769, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1O", "score": -1.0107142925262451, "best_so_far": 0.09763296693563461}
+{"call": 45770, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6726123094558716, "best_so_far": 0.09763296693563461}
+{"call": 45771, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.7573421001434326, "best_so_far": 0.09763296693563461}
+{"call": 45772, "smiles": "O=C(Cc1ccc([O-])cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8035010099411011, "best_so_far": 0.09763296693563461}
+{"call": 45773, "smiles": "O=C(Nc1ccc(Cl)cc1F)[C@H]1C[C@H]1c1ccc(Br)cc1", "score": -0.6599627137184143, "best_so_far": 0.09763296693563461}
+{"call": 45774, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2124990224838257, "best_so_far": 0.09763296693563461}
+{"call": 45775, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)C1CC2(CC2)C1", "score": -1.439666986465454, "best_so_far": 0.09763296693563461}
+{"call": 45776, "smiles": "Cc1cc(N)n(-c2ccc(OCc3ccc(F)cc3)cc2)n1", "score": -1.0403714179992676, "best_so_far": 0.09763296693563461}
+{"call": 45777, "smiles": "[NH3+]c1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3791245222091675, "best_so_far": 0.09763296693563461}
+{"call": 45778, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1908061504364014, "best_so_far": 0.09763296693563461}
+{"call": 45779, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8171991109848022, "best_so_far": 0.09763296693563461}
+{"call": 45780, "smiles": "CC(C)CC(=O)NC[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.2283955812454224, "best_so_far": 0.09763296693563461}
+{"call": 45781, "smiles": "C[NH+]1CC[C@H](NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)C1", "score": -1.158341646194458, "best_so_far": 0.09763296693563461}
+{"call": 45782, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)NCc1ccccc1", "score": -1.650058627128601, "best_so_far": 0.09763296693563461}
+{"call": 45783, "smiles": "O=C(O)C1CCN(C(=O)c2ccc(-c3ccccc3)s2)CC1", "score": -1.1335604190826416, "best_so_far": 0.09763296693563461}
+{"call": 45784, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(Cl)cc2)cn1", "score": -1.2839281558990479, "best_so_far": 0.09763296693563461}
+{"call": 45785, "smiles": "Clc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "score": -0.943154513835907, "best_so_far": 0.09763296693563461}
+{"call": 45786, "smiles": "C[C@H]1CN(c2cccc(F)c2)CCN1C(=O)Nc1ccccc1", "score": -1.2003934383392334, "best_so_far": 0.09763296693563461}
+{"call": 45787, "smiles": "O=CNCc1ccccc1", "score": -2.0145394802093506, "best_so_far": 0.09763296693563461}
+{"call": 45788, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.3216273784637451, "best_so_far": 0.09763296693563461}
+{"call": 45789, "smiles": "CC(C)(C)C(=O)N1CCCC[C@H]1C(=O)NC1CCCC1", "score": -1.2280995845794678, "best_so_far": 0.09763296693563461}
+{"call": 45790, "smiles": "Cn1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "score": -0.9344801902770996, "best_so_far": 0.09763296693563461}
+{"call": 45791, "smiles": "NS(=O)(=O)c1ccc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)s1", "score": -0.9242713451385498, "best_so_far": 0.09763296693563461}
+{"call": 45792, "smiles": "O=C(NCc1ccccc1)N[C@@H]1CCC[C@H](O)C1", "score": -1.6809660196304321, "best_so_far": 0.09763296693563461}
+{"call": 45793, "smiles": "C[C@@H]1CCCCN1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9002676606178284, "best_so_far": 0.09763296693563461}
+{"call": 45794, "smiles": "CC[C@@H](C)C(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1", "score": -1.3617140054702759, "best_so_far": 0.09763296693563461}
+{"call": 45795, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -1.144560694694519, "best_so_far": 0.09763296693563461}
+{"call": 45796, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@@H](C)O1", "score": -1.5053499937057495, "best_so_far": 0.09763296693563461}
+{"call": 45797, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](N3CCCC3=O)C2)cc1", "score": -1.174254298210144, "best_so_far": 0.09763296693563461}
+{"call": 45798, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.160790205001831, "best_so_far": 0.09763296693563461}
+{"call": 45799, "smiles": "CN1CC[NH+](CC(=O)Nc2ccc(-c3nccn3C)cc2)CC1", "score": -1.2420339584350586, "best_so_far": 0.09763296693563461}
+{"call": 45800, "smiles": "C[NH+]1CC[C@@H](NC(=O)c2ccc(Cl)cc2)C[C@H]1c1ccccc1", "score": -0.9983808398246765, "best_so_far": 0.09763296693563461}
+{"call": 45801, "smiles": "Cc1cc(C(=O)NCCc2ccc(Br)cc2C)ccc1N", "score": -0.8634628653526306, "best_so_far": 0.09763296693563461}
+{"call": 45802, "smiles": "O=C(NCc1cccc(Br)c1)c1ccc2c(c1)OCCO2", "score": -1.2140928506851196, "best_so_far": 0.09763296693563461}
+{"call": 45803, "smiles": "O=C(NCc1cccc(F)c1)N1CCC2(CCCO2)CC1", "score": -1.5682957172393799, "best_so_far": 0.09763296693563461}
+{"call": 45804, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.436212420463562, "best_so_far": 0.09763296693563461}
+{"call": 45805, "smiles": "Cc1ccc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)c(Cl)c1", "score": -1.1159303188323975, "best_so_far": 0.09763296693563461}
+{"call": 45806, "smiles": "Cc1nocc1C(=O)N[C@@H]1CCO[C@H](c2cc(F)ccc2F)C1", "score": -0.8098548054695129, "best_so_far": 0.09763296693563461}
+{"call": 45807, "smiles": "O=C(NCc1ccc(F)cc1O)N1CCC12CCCCC2", "score": -1.2372397184371948, "best_so_far": 0.09763296693563461}
+{"call": 45808, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCOC[C@H]1c1ccccc1", "score": -0.9980408549308777, "best_so_far": 0.09763296693563461}
+{"call": 45809, "smiles": "CC1CCN(C(=O)c2ccc(N3CCCC3S(N)(=O)=O)cc2)CC1", "score": -0.9194791316986084, "best_so_far": 0.09763296693563461}
+{"call": 45810, "smiles": "CCN1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1", "score": -1.1285948753356934, "best_so_far": 0.09763296693563461}
+{"call": 45811, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)cc1", "score": -1.0316975116729736, "best_so_far": 0.09763296693563461}
+{"call": 45812, "smiles": "Nc1ccc(N)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.0735552310943604, "best_so_far": 0.09763296693563461}
+{"call": 45813, "smiles": "O=C(NCC(O)c1ccc(Cl)c(F)c1)c1cccc(F)c1", "score": -0.9582945704460144, "best_so_far": 0.09763296693563461}
+{"call": 45814, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)c1ccc2scnc2c1", "score": -0.6487187743186951, "best_so_far": 0.09763296693563461}
+{"call": 45815, "smiles": "CCOc1ccc(NC(=O)c2ccc(Br)s2)cc1", "score": -1.4757968187332153, "best_so_far": 0.09763296693563461}
+{"call": 45816, "smiles": "CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(O)c(C)c2)C1", "score": -1.201574683189392, "best_so_far": 0.09763296693563461}
+{"call": 45817, "smiles": "Cc1cccnc1NC(=O)N1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.8293511271476746, "best_so_far": 0.09763296693563461}
+{"call": 45818, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9144096374511719, "best_so_far": 0.09763296693563461}
+{"call": 45819, "smiles": "O=C(C1CCOCC1)N1CCC[NH+](Cc2ccc([O-])cc2)CC1", "score": -1.4625589847564697, "best_so_far": 0.09763296693563461}
+{"call": 45820, "smiles": "Cc1ccc(N2CCC(NC(=O)C3CCCCC3)CC2)c(C)c1", "score": -1.1282756328582764, "best_so_far": 0.09763296693563461}
+{"call": 45821, "smiles": "Nc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.0776903629302979, "best_so_far": 0.09763296693563461}
+{"call": 45822, "smiles": "Cc1ccc(NCc2ccc(-c3cccc(F)c3)cc2)cc1", "score": -1.3011969327926636, "best_so_far": 0.09763296693563461}
+{"call": 45823, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.524263620376587, "best_so_far": 0.09763296693563461}
+{"call": 45824, "smiles": "NS(=O)(=O)c1ccc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)s1", "score": -0.9515600204467773, "best_so_far": 0.09763296693563461}
+{"call": 45825, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cn1", "score": -0.995212733745575, "best_so_far": 0.09763296693563461}
+{"call": 45826, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4n3)CC2)cc1", "score": -0.5268006324768066, "best_so_far": 0.09763296693563461}
+{"call": 45827, "smiles": "O=C(c1ccc2ncc(O)cc2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.5244120359420776, "best_so_far": 0.09763296693563461}
+{"call": 45828, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0238142013549805, "best_so_far": 0.09763296693563461}
+{"call": 45829, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(I)cc3)CC2)cc1", "score": -1.3054310083389282, "best_so_far": 0.09763296693563461}
+{"call": 45830, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3288617134094238, "best_so_far": 0.09763296693563461}
+{"call": 45831, "smiles": "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "score": -0.7567866444587708, "best_so_far": 0.09763296693563461}
+{"call": 45832, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.8490723967552185, "best_so_far": 0.09763296693563461}
+{"call": 45833, "smiles": "Cc1ccc(CNc2cc(N)ccc2-c2ccccc2)cc1", "score": -1.2558873891830444, "best_so_far": 0.09763296693563461}
+{"call": 45834, "smiles": "c1ccc(-c2nsc(C[NH+]3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.1401140689849854, "best_so_far": 0.09763296693563461}
+{"call": 45835, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.530887246131897, "best_so_far": 0.09763296693563461}
+{"call": 45836, "smiles": "CC1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3622721433639526, "best_so_far": 0.09763296693563461}
+{"call": 45837, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7379212379455566, "best_so_far": 0.09763296693563461}
+{"call": 45838, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.33373960852622986, "best_so_far": 0.09763296693563461}
+{"call": 45839, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.581142783164978, "best_so_far": 0.09763296693563461}
+{"call": 45840, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.5880727171897888, "best_so_far": 0.09763296693563461}
+{"call": 45841, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.163635015487671, "best_so_far": 0.09763296693563461}
+{"call": 45842, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.3329201936721802, "best_so_far": 0.09763296693563461}
+{"call": 45843, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1", "score": -0.9291260838508606, "best_so_far": 0.09763296693563461}
+{"call": 45844, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.027729868888855, "best_so_far": 0.09763296693563461}
+{"call": 45845, "smiles": "Cc1ccc(C(=O)NC[C@H]2CCc3ccccc3C2)cn1", "score": -1.165477991104126, "best_so_far": 0.09763296693563461}
+{"call": 45846, "smiles": "Cc1cc(CNC(=O)c2ccc3[nH]ncc3c2)ccc1F", "score": -0.9699435234069824, "best_so_far": 0.09763296693563461}
+{"call": 45847, "smiles": "O=C(NC[C@@H]1CNc2ccccc2C1)c1ccc(Br)cc1", "score": -1.0743390321731567, "best_so_far": 0.09763296693563461}
+{"call": 45848, "smiles": "Cc1cc2ccccn2c1CNC(=O)c1ccc(O)nc1", "score": -1.072688102722168, "best_so_far": 0.09763296693563461}
+{"call": 45849, "smiles": "Oc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)cc1", "score": -1.2077932357788086, "best_so_far": 0.09763296693563461}
+{"call": 45850, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.141169548034668, "best_so_far": 0.09763296693563461}
+{"call": 45851, "smiles": "Cn1nc(-c2ccc(Cl)cc2)cc1NCc1ccc(Cl)cc1", "score": -0.7602856755256653, "best_so_far": 0.09763296693563461}
+{"call": 45852, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.8667520880699158, "best_so_far": 0.09763296693563461}
+{"call": 45853, "smiles": "Cc1ccc(C)c(N2CCC(NC(=O)c3ccccc3)CC2)c1", "score": -1.2280546426773071, "best_so_far": 0.09763296693563461}
+{"call": 45854, "smiles": "Cc1ccc(Cl)cc1N1CCC[C@H](NC(=O)c2ccccc2)C1", "score": -0.9621170163154602, "best_so_far": 0.09763296693563461}
+{"call": 45855, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@@H]2c2cc(F)ccc2F)nc1", "score": -0.7651583552360535, "best_so_far": 0.09763296693563461}
+{"call": 45856, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2cc(F)ccc2F)C1)c1ccccc1", "score": -1.0750669240951538, "best_so_far": 0.09763296693563461}
+{"call": 45857, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9709851145744324, "best_so_far": 0.09763296693563461}
+{"call": 45858, "smiles": "Cc1cnccc1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9212125539779663, "best_so_far": 0.09763296693563461}
+{"call": 45859, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8215770721435547, "best_so_far": 0.09763296693563461}
+{"call": 45860, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.9431872367858887, "best_so_far": 0.09763296693563461}
+{"call": 45861, "smiles": "Fc1ccc(C2CCC(NCc3ccc(Br)cc3)CC2)cc1", "score": -1.027043104171753, "best_so_far": 0.09763296693563461}
+{"call": 45862, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)nc2)cc1", "score": -1.0506118535995483, "best_so_far": 0.09763296693563461}
+{"call": 45863, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.1412311792373657, "best_so_far": 0.09763296693563461}
+{"call": 45864, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.1303446292877197, "best_so_far": 0.09763296693563461}
+{"call": 45865, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9200956225395203, "best_so_far": 0.09763296693563461}
+{"call": 45866, "smiles": "O=C(N[C@H]1CCCN(c2cc(Cl)ccc2F)C1)[C@@H]1CCCCO1", "score": -0.874033510684967, "best_so_far": 0.09763296693563461}
+{"call": 45867, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCCN(c2ccc(Br)cc2)C1", "score": -0.8532384037971497, "best_so_far": 0.09763296693563461}
+{"call": 45868, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9758291244506836, "best_so_far": 0.09763296693563461}
+{"call": 45869, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.47709956765174866, "best_so_far": 0.09763296693563461}
+{"call": 45870, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.2592528462409973, "best_so_far": 0.09763296693563461}
+{"call": 45871, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.32422909140586853, "best_so_far": 0.09763296693563461}
+{"call": 45872, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.34513387084007263, "best_so_far": 0.09763296693563461}
+{"call": 45873, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4ccc(Cl)cc4n3)CC2)cc1", "score": -0.4477514922618866, "best_so_far": 0.09763296693563461}
+{"call": 45874, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7584332823753357, "best_so_far": 0.09763296693563461}
+{"call": 45875, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7426719069480896, "best_so_far": 0.09763296693563461}
+{"call": 45876, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8559575080871582, "best_so_far": 0.09763296693563461}
+{"call": 45877, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(O)cc4)CC3)ccc2c1", "score": -0.6273466944694519, "best_so_far": 0.09763296693563461}
+{"call": 45878, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5190688371658325, "best_so_far": 0.09763296693563461}
+{"call": 45879, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5197541117668152, "best_so_far": 0.09763296693563461}
+{"call": 45880, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.43861356377601624, "best_so_far": 0.09763296693563461}
+{"call": 45881, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4332403540611267, "best_so_far": 0.09763296693563461}
+{"call": 45882, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5733296275138855, "best_so_far": 0.09763296693563461}
+{"call": 45883, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6790988445281982, "best_so_far": 0.09763296693563461}
+{"call": 45884, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.42911452054977417, "best_so_far": 0.09763296693563461}
+{"call": 45885, "smiles": "Cn1nc(-c2ccc(Br)cc2)cc1NCc1ccc(F)cc1", "score": -0.8961745500564575, "best_so_far": 0.09763296693563461}
+{"call": 45886, "smiles": "Cn1nc(-c2ccc(F)cc2)cc1NCc1ccc(Cl)cc1", "score": -0.8211686611175537, "best_so_far": 0.09763296693563461}
+{"call": 45887, "smiles": "Cn1nc(-c2ccc(Br)cc2)cc1NCc1ccc(Cl)cc1", "score": -0.7446271181106567, "best_so_far": 0.09763296693563461}
+{"call": 45888, "smiles": "Cc1ccc(CNc2cc(-c3ccc(Cl)cc3)nn2C)cc1", "score": -0.9930880069732666, "best_so_far": 0.09763296693563461}
+{"call": 45889, "smiles": "O=C(N[C@@H]1C[C@@H]1c1cc(F)ccc1F)c1cccc(F)c1", "score": -0.8895387649536133, "best_so_far": 0.09763296693563461}
+{"call": 45890, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@@H]2c2cc(F)ccc2F)cn1", "score": -0.7663062214851379, "best_so_far": 0.09763296693563461}
+{"call": 45891, "smiles": "O=C(N[C@H]1C[C@@H]1c1cc(F)ccc1F)c1ccc(F)cn1", "score": -0.7071799039840698, "best_so_far": 0.09763296693563461}
+{"call": 45892, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@@H]2c2cc(F)ccc2F)cn1", "score": -0.766207754611969, "best_so_far": 0.09763296693563461}
+{"call": 45893, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8925332427024841, "best_so_far": 0.09763296693563461}
+{"call": 45894, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9690394401550293, "best_so_far": 0.09763296693563461}
+{"call": 45895, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)[C@@H]1CCCC[C@@H]1c1ccc(Br)cc1", "score": -0.8843409419059753, "best_so_far": 0.09763296693563461}
+{"call": 45896, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9099293947219849, "best_so_far": 0.09763296693563461}
+{"call": 45897, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.980301558971405, "best_so_far": 0.09763296693563461}
+{"call": 45898, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCN(c2ccc(Br)cc2)C1", "score": -0.8969832062721252, "best_so_far": 0.09763296693563461}
+{"call": 45899, "smiles": "C[C@H]1CCCCN1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.976507842540741, "best_so_far": 0.09763296693563461}
+{"call": 45900, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9737579226493835, "best_so_far": 0.09763296693563461}
+{"call": 45901, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.5014212131500244, "best_so_far": 0.09763296693563461}
+{"call": 45902, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.2941900491714478, "best_so_far": 0.09763296693563461}
+{"call": 45903, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "score": -0.9561606049537659, "best_so_far": 0.09763296693563461}
+{"call": 45904, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)cc3)s2)s1", "score": -0.6662073731422424, "best_so_far": 0.09763296693563461}
+{"call": 45905, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1981631517410278, "best_so_far": 0.09763296693563461}
+{"call": 45906, "smiles": "Cc1cc(N)ccc1C(=O)N1CC[NH+](C[C@H]2CCCCO2)CC1", "score": -1.086252212524414, "best_so_far": 0.09763296693563461}
+{"call": 45907, "smiles": "C[NH+]1CCC[C@@H]([C@@H]2CCCN(C(=O)c3ccc(-n4cccn4)cc3)C2)C1", "score": -0.8403507471084595, "best_so_far": 0.09763296693563461}
+{"call": 45908, "smiles": "Cc1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)sn1", "score": -0.7801709771156311, "best_so_far": 0.09763296693563461}
+{"call": 45909, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(O)cc2)CC1", "score": -1.1366477012634277, "best_so_far": 0.09763296693563461}
+{"call": 45910, "smiles": "O=C1CCc2cc(CC(=O)N3CCN(c4ccccc4)CC3)ccc21", "score": -1.0373114347457886, "best_so_far": 0.09763296693563461}
+{"call": 45911, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0435837507247925, "best_so_far": 0.09763296693563461}
+{"call": 45912, "smiles": "Oc1cccc(CN2CCN(Cc3ccc(F)cc3)CC2)c1", "score": -1.431538701057434, "best_so_far": 0.09763296693563461}
+{"call": 45913, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9381600618362427, "best_so_far": 0.09763296693563461}
+{"call": 45914, "smiles": "Fc1ccc(NC[C@@H]2CCCCN2c2ccc(F)cc2)cc1", "score": -1.1049391031265259, "best_so_far": 0.09763296693563461}
+{"call": 45915, "smiles": "COc1cc(NC(=O)c2cc(F)c(Br)cc2F)ccc1C", "score": -0.5882692337036133, "best_so_far": 0.09763296693563461}
+{"call": 45916, "smiles": "CC(C)[NH+]1CCC(NC(=O)c2ccc3c(c2)CCO3)CC1", "score": -1.202983021736145, "best_so_far": 0.09763296693563461}
+{"call": 45917, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.7852829694747925, "best_so_far": 0.09763296693563461}
+{"call": 45918, "smiles": "O=C(NCc1ccc(I)cc1)c1ccc2c(c1)OCCO2", "score": -1.1805894374847412, "best_so_far": 0.09763296693563461}
+{"call": 45919, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617157578468323, "best_so_far": 0.09763296693563461}
+{"call": 45920, "smiles": "O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9012286067008972, "best_so_far": 0.09763296693563461}
+{"call": 45921, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1148444414138794, "best_so_far": 0.09763296693563461}
+{"call": 45922, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.5314810872077942, "best_so_far": 0.09763296693563461}
+{"call": 45923, "smiles": "Fc1ccc(C[NH2+][C@@H]2CCO[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.2740837335586548, "best_so_far": 0.09763296693563461}
+{"call": 45924, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0065958499908447, "best_so_far": 0.09763296693563461}
+{"call": 45925, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@@H]2c2ccccc2)c(C)c1", "score": -1.2075796127319336, "best_so_far": 0.09763296693563461}
+{"call": 45926, "smiles": "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8347958326339722, "best_so_far": 0.09763296693563461}
+{"call": 45927, "smiles": "Cc1ccccc1NC(=O)[C@H]1CCCN(c2cccc(F)c2)C1", "score": -1.0210342407226562, "best_so_far": 0.09763296693563461}
+{"call": 45928, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8793897032737732, "best_so_far": 0.09763296693563461}
+{"call": 45929, "smiles": "Cc1ccc(C[NH+]2CCC(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3502097129821777, "best_so_far": 0.09763296693563461}
+{"call": 45930, "smiles": "OC1(C[NH+]2CCCCC2)CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.453450322151184, "best_so_far": 0.09763296693563461}
+{"call": 45931, "smiles": "C[C@@H]1CCC[NH+](CC(=O)NCc2ccc3c(c2)OCO3)C1", "score": -1.4844485521316528, "best_so_far": 0.09763296693563461}
+{"call": 45932, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1F", "score": -1.2749934196472168, "best_so_far": 0.09763296693563461}
+{"call": 45933, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(CC2CC=CCC2)CC1", "score": -1.2141804695129395, "best_so_far": 0.09763296693563461}
+{"call": 45934, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9096249341964722, "best_so_far": 0.09763296693563461}
+{"call": 45935, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.028631329536438, "best_so_far": 0.09763296693563461}
+{"call": 45936, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9901171326637268, "best_so_far": 0.09763296693563461}
+{"call": 45937, "smiles": "COc1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1", "score": -1.6172882318496704, "best_so_far": 0.09763296693563461}
+{"call": 45938, "smiles": "COc1ccc(NC(=O)N2CCCC3(CCCCCC3)C2)cc1", "score": -1.4975037574768066, "best_so_far": 0.09763296693563461}
+{"call": 45939, "smiles": "COc1ccc(NC(=O)c2ccccc2O)cc1OC", "score": -1.4367002248764038, "best_so_far": 0.09763296693563461}
+{"call": 45940, "smiles": "COc1ccc(C(=O)N[C@@H]2CCC[C@@H]([NH+]3CCCCC3)C2)cc1", "score": -1.3021992444992065, "best_so_far": 0.09763296693563461}
+{"call": 45941, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)s1", "score": -1.0877457857131958, "best_so_far": 0.09763296693563461}
+{"call": 45942, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H](c3ccc(C)o3)C2)no1", "score": -1.2420604228973389, "best_so_far": 0.09763296693563461}
+{"call": 45943, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)o1", "score": -1.0291054248809814, "best_so_far": 0.09763296693563461}
+{"call": 45944, "smiles": "Cc1nc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cs1", "score": -0.5569458603858948, "best_so_far": 0.09763296693563461}
+{"call": 45945, "smiles": "Cc1nnc(NC(=O)[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.6786448955535889, "best_so_far": 0.09763296693563461}
+{"call": 45946, "smiles": "Cc1cc(C(=O)Nc2csc(-c3ccc(Cl)cc3)n2)on1", "score": -0.9116730093955994, "best_so_far": 0.09763296693563461}
+{"call": 45947, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0784056186676025, "best_so_far": 0.09763296693563461}
+{"call": 45948, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)s1", "score": -0.7665642499923706, "best_so_far": 0.09763296693563461}
+{"call": 45949, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46646183729171753, "best_so_far": 0.09763296693563461}
+{"call": 45950, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.519501805305481, "best_so_far": 0.09763296693563461}
+{"call": 45951, "smiles": "Cc1cc(C(=O)N2CCCC2Cc2ccc(F)cc2)no1", "score": -1.1500365734100342, "best_so_far": 0.09763296693563461}
+{"call": 45952, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1I", "score": -0.8845123052597046, "best_so_far": 0.09763296693563461}
+{"call": 45953, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.1980594396591187, "best_so_far": 0.09763296693563461}
+{"call": 45954, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.145181655883789, "best_so_far": 0.09763296693563461}
+{"call": 45955, "smiles": "C[C@@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0321643352508545, "best_so_far": 0.09763296693563461}
+{"call": 45956, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2188241481781006, "best_so_far": 0.09763296693563461}
+{"call": 45957, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1cccc(Cl)c1", "score": -1.1957052946090698, "best_so_far": 0.09763296693563461}
+{"call": 45958, "smiles": "CC(=O)c1ccc(NC(=O)c2ccc(Br)c(N)c2)cc1", "score": -1.0152289867401123, "best_so_far": 0.09763296693563461}
+{"call": 45959, "smiles": "Cc1ccc(N2CC3(CCN(C(=O)c4cccc(F)c4)C3)C2)cc1", "score": -0.9764900803565979, "best_so_far": 0.09763296693563461}
+{"call": 45960, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.2428257465362549, "best_so_far": 0.09763296693563461}
+{"call": 45961, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.0395431518554688, "best_so_far": 0.09763296693563461}
+{"call": 45962, "smiles": "Nc1ccc(C(=O)NC[C@@H]2CCC(F)(F)C2)cc1F", "score": -1.0096391439437866, "best_so_far": 0.09763296693563461}
+{"call": 45963, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1cc(F)ccc1F", "score": -1.0443305969238281, "best_so_far": 0.09763296693563461}
+{"call": 45964, "smiles": "Cc1ccc(CNC(=O)N2CC3(CCOCC3)C2)c(F)c1", "score": -1.358896017074585, "best_so_far": 0.09763296693563461}
+{"call": 45965, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.35928717255592346, "best_so_far": 0.09763296693563461}
+{"call": 45966, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.361124187707901, "best_so_far": 0.09763296693563461}
+{"call": 45967, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4443798363208771, "best_so_far": 0.09763296693563461}
+{"call": 45968, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940637707710266, "best_so_far": 0.09763296693563461}
+{"call": 45969, "smiles": "[NH3+]CC1CCN(C(=O)C2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9396165609359741, "best_so_far": 0.09763296693563461}
+{"call": 45970, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CC=CCC3)CC2)cc1", "score": -1.4403259754180908, "best_so_far": 0.09763296693563461}
+{"call": 45971, "smiles": "Cc1ccc2c(c1)O[C@@H](C(=O)N1CCN(c3ccc(F)cc3)CC1)CO2", "score": -0.7529237866401672, "best_so_far": 0.09763296693563461}
+{"call": 45972, "smiles": "O=C(c1ccccc1)N1CCN(CCc2ccc(F)cc2)CC1", "score": -1.3265724182128906, "best_so_far": 0.09763296693563461}
+{"call": 45973, "smiles": "Cc1nsc(N2CCC[C@H](NC(=O)c3csc(C)n3)C2)n1", "score": -0.5996255874633789, "best_so_far": 0.09763296693563461}
+{"call": 45974, "smiles": "Cc1nc(C(=O)Nc2cc(-c3ccc(Br)cc3)[nH]n2)cs1", "score": -0.7424327731132507, "best_so_far": 0.09763296693563461}
+{"call": 45975, "smiles": "Cc1nc(NC(=O)c2ccnn2-c2ccc(F)cc2)cs1", "score": -0.8831393122673035, "best_so_far": 0.09763296693563461}
+{"call": 45976, "smiles": "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8347771167755127, "best_so_far": 0.09763296693563461}
+{"call": 45977, "smiles": "Cc1cccc(-c2nnc(NC(=O)c3ccc(C)s3)s2)c1", "score": -0.8240733742713928, "best_so_far": 0.09763296693563461}
+{"call": 45978, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2cnn(C)c2)cc1", "score": -1.1174439191818237, "best_so_far": 0.09763296693563461}
+{"call": 45979, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)s1", "score": -1.0504744052886963, "best_so_far": 0.09763296693563461}
+{"call": 45980, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)co1", "score": -1.2093613147735596, "best_so_far": 0.09763296693563461}
+{"call": 45981, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "score": -0.7873324155807495, "best_so_far": 0.09763296693563461}
+{"call": 45982, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cc(C)[nH]n3)s2)cc1", "score": -0.9077111482620239, "best_so_far": 0.09763296693563461}
+{"call": 45983, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "score": -0.7683353424072266, "best_so_far": 0.09763296693563461}
+{"call": 45984, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "score": -0.7769721150398254, "best_so_far": 0.09763296693563461}
+{"call": 45985, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0750744342803955, "best_so_far": 0.09763296693563461}
+{"call": 45986, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nc1", "score": -0.9311392903327942, "best_so_far": 0.09763296693563461}
+{"call": 45987, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccc(C)s3)n2)cc1", "score": -1.0833344459533691, "best_so_far": 0.09763296693563461}
+{"call": 45988, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9394176602363586, "best_so_far": 0.09763296693563461}
+{"call": 45989, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3694468140602112, "best_so_far": 0.09763296693563461}
+{"call": 45990, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -0.9823017120361328, "best_so_far": 0.09763296693563461}
+{"call": 45991, "smiles": "Nc1ccccc1OC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0992801189422607, "best_so_far": 0.09763296693563461}
+{"call": 45992, "smiles": "Cc1ccc(CCN2CCN(C(=O)C3CCCCC3)CC2)cc1", "score": -1.3367441892623901, "best_so_far": 0.09763296693563461}
+{"call": 45993, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0830464363098145, "best_so_far": 0.09763296693563461}
+{"call": 45994, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)on1", "score": -1.045166254043579, "best_so_far": 0.09763296693563461}
+{"call": 45995, "smiles": "Cc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)no1", "score": -1.107180118560791, "best_so_far": 0.09763296693563461}
+{"call": 45996, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -0.9054908752441406, "best_so_far": 0.09763296693563461}
+{"call": 45997, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.458528995513916, "best_so_far": 0.09763296693563461}
+{"call": 45998, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.5231532454490662, "best_so_far": 0.09763296693563461}
+{"call": 45999, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4614730477333069, "best_so_far": 0.09763296693563461}
+{"call": 46000, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8568987250328064, "best_so_far": 0.09763296693563461}
+{"call": 46001, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.532800018787384, "best_so_far": 0.09763296693563461}
+{"call": 46002, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(O)c(C)c3)CC2)cc1", "score": -0.8148365616798401, "best_so_far": 0.09763296693563461}
+{"call": 46003, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.48384544253349304, "best_so_far": 0.09763296693563461}
+{"call": 46004, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5408006906509399, "best_so_far": 0.09763296693563461}
+{"call": 46005, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.36119917035102844, "best_so_far": 0.09763296693563461}
+{"call": 46006, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6365792751312256, "best_so_far": 0.09763296693563461}
+{"call": 46007, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5744292140007019, "best_so_far": 0.09763296693563461}
+{"call": 46008, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5714675784111023, "best_so_far": 0.09763296693563461}
+{"call": 46009, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584731161594391, "best_so_far": 0.09763296693563461}
+{"call": 46010, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4923648238182068, "best_so_far": 0.09763296693563461}
+{"call": 46011, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.7122326493263245, "best_so_far": 0.09763296693563461}
+{"call": 46012, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3914002478122711, "best_so_far": 0.09763296693563461}
+{"call": 46013, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842440128326416, "best_so_far": 0.09763296693563461}
+{"call": 46014, "smiles": "Cc1cc(F)c(F)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5228517055511475, "best_so_far": 0.09763296693563461}
+{"call": 46015, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(Cl)c(C)cc3F)CC2)cc1", "score": -0.4261761009693146, "best_so_far": 0.09763296693563461}
+{"call": 46016, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc4ccccc4nc3C)CC2)cc1", "score": -0.6099121570587158, "best_so_far": 0.09763296693563461}
+{"call": 46017, "smiles": "Cc1nc(C(=O)N[C@@H]2CCCN(c3cnn(C)c3)C2)cs1", "score": -0.9440933465957642, "best_so_far": 0.09763296693563461}
+{"call": 46018, "smiles": "Cc1nc(C(=O)N[C@H]2CCC[C@@H](c3cnn(C)c3)C2)cs1", "score": -0.8430362939834595, "best_so_far": 0.09763296693563461}
+{"call": 46019, "smiles": "Cc1cc(C(=O)N[C@H]2CCCN(c3csc(C)n3)C2)no1", "score": -0.921665608882904, "best_so_far": 0.09763296693563461}
+{"call": 46020, "smiles": "Cc1noc([C@@H]2CCC[C@@H](NC(=O)c3csc(C)n3)C2)n1", "score": -0.8070463538169861, "best_so_far": 0.09763296693563461}
+{"call": 46021, "smiles": "Cc1nc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cs1", "score": -0.9884396195411682, "best_so_far": 0.09763296693563461}
+{"call": 46022, "smiles": "Cc1nc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)cs1", "score": -0.9361933469772339, "best_so_far": 0.09763296693563461}
+{"call": 46023, "smiles": "Cc1nc(C(=O)Nc2cc(-c3ccc(F)cc3)[nH]n2)cs1", "score": -0.836267352104187, "best_so_far": 0.09763296693563461}
+{"call": 46024, "smiles": "Cc1nc(C(=O)Nc2cc(-c3ccc(Cl)cc3)on2)cs1", "score": -0.8738517165184021, "best_so_far": 0.09763296693563461}
+{"call": 46025, "smiles": "O=C([C@H]1COc2cc(F)ccc2C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.605067253112793, "best_so_far": 0.09763296693563461}
+{"call": 46026, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cnc2c1", "score": -0.4008277356624603, "best_so_far": 0.09763296693563461}
+{"call": 46027, "smiles": "O=C([C@@H]1COc2cc(F)ccc2O1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6857907772064209, "best_so_far": 0.09763296693563461}
+{"call": 46028, "smiles": "Cc1ccc2c(c1)CC[C@H](C(=O)N1CCN(c3ccc(F)cc3)CC1)O2", "score": -0.6787871718406677, "best_so_far": 0.09763296693563461}
+{"call": 46029, "smiles": "C[C@@H]1CCCC[NH+]1C1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -0.8497854471206665, "best_so_far": 0.09763296693563461}
+{"call": 46030, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCC[NH+]3C)cc2)CC1", "score": -1.112676978111267, "best_so_far": 0.09763296693563461}
+{"call": 46031, "smiles": "O=C(Cn1cnc2ccccc21)NCc1cccc(O)c1", "score": -1.3797566890716553, "best_so_far": 0.09763296693563461}
+{"call": 46032, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9701715111732483, "best_so_far": 0.09763296693563461}
+{"call": 46033, "smiles": "CN(C)c1ccc(CNCc2ccccc2Br)cc1", "score": -1.443190336227417, "best_so_far": 0.09763296693563461}
+{"call": 46034, "smiles": "Cc1ccc(CN2CCN(C(=O)CCc3cccs3)CC2)cc1", "score": -1.3705922365188599, "best_so_far": 0.09763296693563461}
+{"call": 46035, "smiles": "Nc1ccc(F)c(C(=O)N2CCC[C@H](Cc3ccccc3)C2)c1", "score": -1.034722089767456, "best_so_far": 0.09763296693563461}
+{"call": 46036, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2occc2c1", "score": -0.9655500650405884, "best_so_far": 0.09763296693563461}
+{"call": 46037, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1906578540802002, "best_so_far": 0.09763296693563461}
+{"call": 46038, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2cccc(N)c2)CC1", "score": -1.370609164237976, "best_so_far": 0.09763296693563461}
+{"call": 46039, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCOC[C@H]1c1ccccc1", "score": -1.0115026235580444, "best_so_far": 0.09763296693563461}
+{"call": 46040, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.1282590627670288, "best_so_far": 0.09763296693563461}
+{"call": 46041, "smiles": "Cc1ccc([C@@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)s1", "score": -0.7021893262863159, "best_so_far": 0.09763296693563461}
+{"call": 46042, "smiles": "C[C@H]1C[NH2+]CCN(C(=O)Nc2cccc(N3CCCCC3)c2)C1", "score": -1.2276030778884888, "best_so_far": 0.09763296693563461}
+{"call": 46043, "smiles": "CC(N=C(O)Cc1ccc(Cl)cc1)C(=O)Nc1cccc(Br)c1", "score": -0.9528112411499023, "best_so_far": 0.09763296693563461}
+{"call": 46044, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.0537865161895752, "best_so_far": 0.09763296693563461}
+{"call": 46045, "smiles": "Fc1cc(CNc2ccc(N3CCOCC3)cc2)ccc1Cl", "score": -1.1257481575012207, "best_so_far": 0.09763296693563461}
+{"call": 46046, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9491360187530518, "best_so_far": 0.09763296693563461}
+{"call": 46047, "smiles": "C[C@H]1C[NH2+]CCN1c1ccc(CNC(=O)C(C)(C)F)cc1", "score": -1.1224429607391357, "best_so_far": 0.09763296693563461}
+{"call": 46048, "smiles": "O=C(Cc1ccc(I)cc1)NCc1nc2ccccc2[nH]1", "score": -1.0420103073120117, "best_so_far": 0.09763296693563461}
+{"call": 46049, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.0188440084457397, "best_so_far": 0.09763296693563461}
+{"call": 46050, "smiles": "Cc1ccc(CCNC(=O)Cc2ccc(Br)cc2F)cc1", "score": -1.2110058069229126, "best_so_far": 0.09763296693563461}
+{"call": 46051, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.205212116241455, "best_so_far": 0.09763296693563461}
+{"call": 46052, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.3955780863761902, "best_so_far": 0.09763296693563461}
+{"call": 46053, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.1113096475601196, "best_so_far": 0.09763296693563461}
+{"call": 46054, "smiles": "c1ccc(N2CCN(Cc3nccn3-c3ccccc3)CC2)cc1", "score": -1.2478185892105103, "best_so_far": 0.09763296693563461}
+{"call": 46055, "smiles": "Fc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1Cl", "score": -1.1200907230377197, "best_so_far": 0.09763296693563461}
+{"call": 46056, "smiles": "O=C1CC(OCc2ccccc2)CN1c1ccc(Cl)cc1", "score": -1.4546939134597778, "best_so_far": 0.09763296693563461}
+{"call": 46057, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc([NH3+])c3)cc2o1", "score": -1.1637946367263794, "best_so_far": 0.09763296693563461}
+{"call": 46058, "smiles": "O=C(N[C@@H]1CC[C@H]2C[NH+](C3CCCC3)C[C@@H]2C1)C1CCCCC1", "score": -1.0072335004806519, "best_so_far": 0.09763296693563461}
+{"call": 46059, "smiles": "Cc1cccnc1NC(=O)N1CCC([NH+]2CCC(O)CC2)CC1", "score": -1.0129854679107666, "best_so_far": 0.09763296693563461}
+{"call": 46060, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.9688171148300171, "best_so_far": 0.09763296693563461}
+{"call": 46061, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.1637879610061646, "best_so_far": 0.09763296693563461}
+{"call": 46062, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.8721673488616943, "best_so_far": 0.09763296693563461}
+{"call": 46063, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.008407711982727, "best_so_far": 0.09763296693563461}
+{"call": 46064, "smiles": "CC(C)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1", "score": -1.0744590759277344, "best_so_far": 0.09763296693563461}
+{"call": 46065, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1I", "score": -0.9571744799613953, "best_so_far": 0.09763296693563461}
+{"call": 46066, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1F", "score": -0.8964725136756897, "best_so_far": 0.09763296693563461}
+{"call": 46067, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cn2)CC1", "score": -0.8837752342224121, "best_so_far": 0.09763296693563461}
+{"call": 46068, "smiles": "Cc1ccc([C@](C)(O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.4571021795272827, "best_so_far": 0.09763296693563461}
+{"call": 46069, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1", "score": -1.1145778894424438, "best_so_far": 0.09763296693563461}
+{"call": 46070, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCC(N2CC[NH+](C)CC2)CC1", "score": -0.9634225964546204, "best_so_far": 0.09763296693563461}
+{"call": 46071, "smiles": "CC(C)(C)C(=O)NC1CCN(C(=O)c2ccc[nH]2)CC1", "score": -1.348559021949768, "best_so_far": 0.09763296693563461}
+{"call": 46072, "smiles": "C[C@@H]1CCC[C@H]([NH+]2CCC(NC(=O)[C@H]3CCCC[NH+]3C)CC2)C1", "score": -0.9950864315032959, "best_so_far": 0.09763296693563461}
+{"call": 46073, "smiles": "Cc1nn(C)cc1C(=O)NC1CC(c2ccc(Br)cc2)C1", "score": -0.841101348400116, "best_so_far": 0.09763296693563461}
+{"call": 46074, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3939959704875946, "best_so_far": 0.09763296693563461}
+{"call": 46075, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.166932463645935, "best_so_far": 0.09763296693563461}
+{"call": 46076, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.8520064353942871, "best_so_far": 0.09763296693563461}
+{"call": 46077, "smiles": "O=C(N[C@H]1CC12CCC2)c1ccc(-c2ccccc2)cc1", "score": -1.451655387878418, "best_so_far": 0.09763296693563461}
+{"call": 46078, "smiles": "O=C(N[C@H]1CCCO[C@H](c2ccccc2)C1)c1ccc(O)cc1", "score": -1.4756330251693726, "best_so_far": 0.09763296693563461}
+{"call": 46079, "smiles": "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1cccc(F)c1", "score": -1.1547197103500366, "best_so_far": 0.09763296693563461}
+{"call": 46080, "smiles": "Cc1ccc([C@H]2OCC[C@@H]2NC(=O)c2cnn(C)c2)cc1", "score": -1.2512731552124023, "best_so_far": 0.09763296693563461}
+{"call": 46081, "smiles": "Nc1ccc(NC(=O)C(=O)Nc2ccc(Br)cc2)cc1", "score": -1.3385205268859863, "best_so_far": 0.09763296693563461}
+{"call": 46082, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0009279251098633, "best_so_far": 0.09763296693563461}
+{"call": 46083, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.1940213441848755, "best_so_far": 0.09763296693563461}
+{"call": 46084, "smiles": "O=C1CCC[C@H](C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.402588129043579, "best_so_far": 0.09763296693563461}
+{"call": 46085, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9338198900222778, "best_so_far": 0.09763296693563461}
+{"call": 46086, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1O", "score": -0.5919601321220398, "best_so_far": 0.09763296693563461}
+{"call": 46087, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Cl)n1", "score": -0.8270235657691956, "best_so_far": 0.09763296693563461}
+{"call": 46088, "smiles": "Cc1ccccc1O[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1", "score": -1.1428682804107666, "best_so_far": 0.09763296693563461}
+{"call": 46089, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1cc2ccccc2o1", "score": -1.3395414352416992, "best_so_far": 0.09763296693563461}
+{"call": 46090, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0407683849334717, "best_so_far": 0.09763296693563461}
+{"call": 46091, "smiles": "CC(C)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1", "score": -1.2927778959274292, "best_so_far": 0.09763296693563461}
+{"call": 46092, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2788668870925903, "best_so_far": 0.09763296693563461}
+{"call": 46093, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1615478992462158, "best_so_far": 0.09763296693563461}
+{"call": 46094, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.3203283548355103, "best_so_far": 0.09763296693563461}
+{"call": 46095, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9601827263832092, "best_so_far": 0.09763296693563461}
+{"call": 46096, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0229997634887695, "best_so_far": 0.09763296693563461}
+{"call": 46097, "smiles": "O=C(N1CCN(Cc2ccc(F)cc2)CC1)C1(O)CCC1", "score": -1.4515446424484253, "best_so_far": 0.09763296693563461}
+{"call": 46098, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccsc2)CC1", "score": -1.0860813856124878, "best_so_far": 0.09763296693563461}
+{"call": 46099, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9539503455162048, "best_so_far": 0.09763296693563461}
+{"call": 46100, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8569056987762451, "best_so_far": 0.09763296693563461}
+{"call": 46101, "smiles": "Nc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -0.9015545845031738, "best_so_far": 0.09763296693563461}
+{"call": 46102, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.0251694917678833, "best_so_far": 0.09763296693563461}
+{"call": 46103, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(F)c1", "score": -1.0313936471939087, "best_so_far": 0.09763296693563461}
+{"call": 46104, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -0.9595288634300232, "best_so_far": 0.09763296693563461}
+{"call": 46105, "smiles": "Cc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1391109228134155, "best_so_far": 0.09763296693563461}
+{"call": 46106, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nn1", "score": -0.795538067817688, "best_so_far": 0.09763296693563461}
+{"call": 46107, "smiles": "Cc1ncccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0208240747451782, "best_so_far": 0.09763296693563461}
+{"call": 46108, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1464241743087769, "best_so_far": 0.09763296693563461}
+{"call": 46109, "smiles": "O=CN1CCN(C(=O)c2cccs2)CC1", "score": -1.6938165426254272, "best_so_far": 0.09763296693563461}
+{"call": 46110, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1341581344604492, "best_so_far": 0.09763296693563461}
+{"call": 46111, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0255417823791504, "best_so_far": 0.09763296693563461}
+{"call": 46112, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC4=O)CC2)cc1", "score": -0.742587149143219, "best_so_far": 0.09763296693563461}
+{"call": 46113, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6474363207817078, "best_so_far": 0.09763296693563461}
+{"call": 46114, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1Cl", "score": -0.634417712688446, "best_so_far": 0.09763296693563461}
+{"call": 46115, "smiles": "O=C(COc1ccccc1Cl)N1CCN(c2ccccc2)CC1", "score": -1.1928004026412964, "best_so_far": 0.09763296693563461}
+{"call": 46116, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339262962341309, "best_so_far": 0.09763296693563461}
+{"call": 46117, "smiles": "CN1CCN(c2ccc(NC(=O)N3CCCCC3)cc2)C1=O", "score": -1.1735565662384033, "best_so_far": 0.09763296693563461}
+{"call": 46118, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccccc1N1CC[NH+](C)CC1", "score": -1.0230200290679932, "best_so_far": 0.09763296693563461}
+{"call": 46119, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9279874563217163, "best_so_far": 0.09763296693563461}
+{"call": 46120, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)[C@H]1CCCC[C@H]1O", "score": -1.045447826385498, "best_so_far": 0.09763296693563461}
+{"call": 46121, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -0.9504857659339905, "best_so_far": 0.09763296693563461}
+{"call": 46122, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2cccc(Cl)c2)CC1", "score": -0.9447319507598877, "best_so_far": 0.09763296693563461}
+{"call": 46123, "smiles": "Cc1cccc(N2CCN(C(=O)Nc3ncccc3F)CC2)c1", "score": -0.9342114925384521, "best_so_far": 0.09763296693563461}
+{"call": 46124, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "score": -0.7330759167671204, "best_so_far": 0.09763296693563461}
+{"call": 46125, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)ccc1Br", "score": -0.8212630748748779, "best_so_far": 0.09763296693563461}
+{"call": 46126, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(C)c3)CC2)cc1", "score": -0.8875786066055298, "best_so_far": 0.09763296693563461}
+{"call": 46127, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Br", "score": -0.6981664896011353, "best_so_far": 0.09763296693563461}
+{"call": 46128, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6642704606056213, "best_so_far": 0.09763296693563461}
+{"call": 46129, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)ccc1F", "score": -0.9151666760444641, "best_so_far": 0.09763296693563461}
+{"call": 46130, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(C)c3)CC2)cc1", "score": -0.8778026103973389, "best_so_far": 0.09763296693563461}
+{"call": 46131, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352218627929688, "best_so_far": 0.09763296693563461}
+{"call": 46132, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1Cl", "score": -0.7289486527442932, "best_so_far": 0.09763296693563461}
+{"call": 46133, "smiles": "Cc1ccc(I)cc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0040192604064941, "best_so_far": 0.09763296693563461}
+{"call": 46134, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.8826572895050049, "best_so_far": 0.09763296693563461}
+{"call": 46135, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202186346054077, "best_so_far": 0.09763296693563461}
+{"call": 46136, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9745758771896362, "best_so_far": 0.09763296693563461}
+{"call": 46137, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccccc2F)CC1", "score": -0.6065577864646912, "best_so_far": 0.09763296693563461}
+{"call": 46138, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.7937130331993103, "best_so_far": 0.09763296693563461}
+{"call": 46139, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8043266534805298, "best_so_far": 0.09763296693563461}
+{"call": 46140, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8060784935951233, "best_so_far": 0.09763296693563461}
+{"call": 46141, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8885369896888733, "best_so_far": 0.09763296693563461}
+{"call": 46142, "smiles": "CN1CCCc2cc(N3CCN(C(=O)c4ccc(F)cc4)CC3)ccc21", "score": -0.5329657793045044, "best_so_far": 0.09763296693563461}
+{"call": 46143, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3[nH]c(=O)[nH]c3c2)CC1", "score": -0.6302074790000916, "best_so_far": 0.09763296693563461}
+{"call": 46144, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.7785512804985046, "best_so_far": 0.09763296693563461}
+{"call": 46145, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "score": -0.7317180633544922, "best_so_far": 0.09763296693563461}
+{"call": 46146, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9038273692131042, "best_so_far": 0.09763296693563461}
+{"call": 46147, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)nn1", "score": -0.6341857314109802, "best_so_far": 0.09763296693563461}
+{"call": 46148, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)c1cccc(-c2ccc(Cl)cc2)n1", "score": -0.7724288702011108, "best_so_far": 0.09763296693563461}
+{"call": 46149, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc2n1", "score": -0.43532299995422363, "best_so_far": 0.09763296693563461}
+{"call": 46150, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(Cl)c(F)c3)CC2)cc1", "score": -0.3432192802429199, "best_so_far": 0.09763296693563461}
+{"call": 46151, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.519955575466156, "best_so_far": 0.09763296693563461}
+{"call": 46152, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6954461336135864, "best_so_far": 0.09763296693563461}
+{"call": 46153, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)cc1", "score": -0.7462437152862549, "best_so_far": 0.09763296693563461}
+{"call": 46154, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.0984611511230469, "best_so_far": 0.09763296693563461}
+{"call": 46155, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.0944478511810303, "best_so_far": 0.09763296693563461}
+{"call": 46156, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Br)cc1O", "score": -0.9148542284965515, "best_so_far": 0.09763296693563461}
+{"call": 46157, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.124810814857483, "best_so_far": 0.09763296693563461}
+{"call": 46158, "smiles": "Cc1ccc(NC(=O)c2ccc(S(C)(=O)=O)c(F)c2)c(C)c1", "score": -0.9298074841499329, "best_so_far": 0.09763296693563461}
+{"call": 46159, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0355905294418335, "best_so_far": 0.09763296693563461}
+{"call": 46160, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)c(F)c1", "score": -1.0807163715362549, "best_so_far": 0.09763296693563461}
+{"call": 46161, "smiles": "C[C@@H](c1ccccc1)N1CCN(C(=O)c2cccc(N)c2)CC1", "score": -1.0957255363464355, "best_so_far": 0.09763296693563461}
+{"call": 46162, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(C)n1", "score": -0.8975656628608704, "best_so_far": 0.09763296693563461}
+{"call": 46163, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9686105251312256, "best_so_far": 0.09763296693563461}
+{"call": 46164, "smiles": "C[C@H]1CN(C(=O)Cc2ccccc2)CC[NH+]1Cc1ccccc1", "score": -1.467403769493103, "best_so_far": 0.09763296693563461}
+{"call": 46165, "smiles": "O=C(NC[C@H]1CCC2(CCCCC2)O1)c1cccc([S-])c1", "score": -1.5634799003601074, "best_so_far": 0.09763296693563461}
+{"call": 46166, "smiles": "O=C(c1cc2ccccc2s1)N1CCC[C@H](C[NH+]2CCCC2)C1", "score": -1.0236729383468628, "best_so_far": 0.09763296693563461}
+{"call": 46167, "smiles": "Cc1ccc(N)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1391950845718384, "best_so_far": 0.09763296693563461}
+{"call": 46168, "smiles": "C[NH+]1CCN(C[C@H]2CCC[NH+](Cc3ccc(Br)cc3)C2)CC1", "score": -1.351845145225525, "best_so_far": 0.09763296693563461}
+{"call": 46169, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.271000623703003, "best_so_far": 0.09763296693563461}
+{"call": 46170, "smiles": "COc1ccc(C(=O)NC2CCC3(CCC([NH3+])CC3)CC2)cc1", "score": -1.3203492164611816, "best_so_far": 0.09763296693563461}
+{"call": 46171, "smiles": "Oc1cc(CNc2ccc(-c3ccccc3)cc2)ccc1Cl", "score": -1.222139596939087, "best_so_far": 0.09763296693563461}
+{"call": 46172, "smiles": "Cc1ccc(CN2CCC[C@H](Cc3ccc(Br)cc3)C2)cc1", "score": -1.247781753540039, "best_so_far": 0.09763296693563461}
+{"call": 46173, "smiles": "O=C(N[C@H]1CCC2(CCC2)C1)c1ccn(C2CCCC2)n1", "score": -1.3044627904891968, "best_so_far": 0.09763296693563461}
+{"call": 46174, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382912397384644, "best_so_far": 0.09763296693563461}
+{"call": 46175, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4488060474395752, "best_so_far": 0.09763296693563461}
+{"call": 46176, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -0.8342642188072205, "best_so_far": 0.09763296693563461}
+{"call": 46177, "smiles": "O=C(Nc1ccccc1)N1CC(O)=N[C@@H](c2ccccc2)C1", "score": -1.4082870483398438, "best_so_far": 0.09763296693563461}
+{"call": 46178, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.4370181560516357, "best_so_far": 0.09763296693563461}
+{"call": 46179, "smiles": "O=C(c1ccc2c(c1)OCO2)N1CCC(N2CCc3ccccc32)CC1", "score": -0.7124844789505005, "best_so_far": 0.09763296693563461}
+{"call": 46180, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8025365471839905, "best_so_far": 0.09763296693563461}
+{"call": 46181, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.020766019821167, "best_so_far": 0.09763296693563461}
+{"call": 46182, "smiles": "O=C(Nc1cc(-c2ccccc2)ccc1Cl)c1ccc(Cl)cc1", "score": -1.0099934339523315, "best_so_far": 0.09763296693563461}
+{"call": 46183, "smiles": "C[NH+]1CCC(NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1", "score": -0.9585217237472534, "best_so_far": 0.09763296693563461}
+{"call": 46184, "smiles": "O=C(NCc1ccc(F)cc1)N1CCC2(CCCC2)CC1", "score": -1.4985947608947754, "best_so_far": 0.09763296693563461}
+{"call": 46185, "smiles": "O=C(Nc1ccccc1[O-])N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9689342379570007, "best_so_far": 0.09763296693563461}
+{"call": 46186, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)[C@H](C)C2)cn1", "score": -0.4423375427722931, "best_so_far": 0.09763296693563461}
+{"call": 46187, "smiles": "Brc1ccccc1CSc1nc2ccccc2n1-c1ccccc1", "score": -0.7368075251579285, "best_so_far": 0.09763296693563461}
+{"call": 46188, "smiles": "Cc1ccc(N2CCN(C(=O)C[NH+]3C[C@@H](C)O[C@H](C)C3)CC2)cc1", "score": -1.1072466373443604, "best_so_far": 0.09763296693563461}
+{"call": 46189, "smiles": "O=C(Nc1ccc(Cl)c(F)c1)[C@H]1CCC[NH+]1C1CCCC1", "score": -0.8990861177444458, "best_so_far": 0.09763296693563461}
+{"call": 46190, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.5709176063537598, "best_so_far": 0.09763296693563461}
+{"call": 46191, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)c(Cl)c2)C1)c1cccs1", "score": -0.9692643880844116, "best_so_far": 0.09763296693563461}
+{"call": 46192, "smiles": "Cc1ccc(CNC(=O)C2CC2C2CCOCC2)cc1Cl", "score": -1.0489928722381592, "best_so_far": 0.09763296693563461}
+{"call": 46193, "smiles": "CC1(F)CCN(C(=O)Nc2ccc(-c3cccs3)cc2)C1", "score": -1.2598190307617188, "best_so_far": 0.09763296693563461}
+{"call": 46194, "smiles": "O=C(c1ccc(F)c(F)c1)N1CC[C@@H](c2ccc(F)c(F)c2F)C1", "score": -0.21843311190605164, "best_so_far": 0.09763296693563461}
+{"call": 46195, "smiles": "O=C(c1cccs1)N1CCC(c2noc(-c3cccs3)n2)CC1", "score": -0.9008463621139526, "best_so_far": 0.09763296693563461}
+{"call": 46196, "smiles": "O=C(NC1CCN(c2ccc(F)cn2)CC1)c1ccc(Cl)cc1", "score": -0.8407071828842163, "best_so_far": 0.09763296693563461}
+{"call": 46197, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.3110222816467285, "best_so_far": 0.09763296693563461}
+{"call": 46198, "smiles": "O=C(NC[C@@H]1CCOC1)c1ccc(C2CC2)cc1", "score": -1.612328052520752, "best_so_far": 0.09763296693563461}
+{"call": 46199, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(C)c1", "score": -1.035611629486084, "best_so_far": 0.09763296693563461}
+{"call": 46200, "smiles": "O=S1(=O)CC[C@H](Cc2noc(Cc3ccccc3)n2)C1", "score": -1.5451512336730957, "best_so_far": 0.09763296693563461}
+{"call": 46201, "smiles": "O=C(Cc1ccc(O)cc1)NC[C@H](O)CC1CCCCC1", "score": -1.5810317993164062, "best_so_far": 0.09763296693563461}
+{"call": 46202, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.931934118270874, "best_so_far": 0.09763296693563461}
+{"call": 46203, "smiles": "N[C@@H]1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "score": -1.0910091400146484, "best_so_far": 0.09763296693563461}
+{"call": 46204, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8897324800491333, "best_so_far": 0.09763296693563461}
+{"call": 46205, "smiles": "C[C@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9805142879486084, "best_so_far": 0.09763296693563461}
+{"call": 46206, "smiles": "CN1C(=O)CC[C@H]1NC(=O)c1ccc(C(C)(C)C)cc1", "score": -1.1337051391601562, "best_so_far": 0.09763296693563461}
+{"call": 46207, "smiles": "CC(C)CCCNC(=O)c1ccc(N2CCN(C)C2=O)cc1", "score": -1.134617567062378, "best_so_far": 0.09763296693563461}
+{"call": 46208, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.2117270231246948, "best_so_far": 0.09763296693563461}
+{"call": 46209, "smiles": "CC1CN(Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.2552213668823242, "best_so_far": 0.09763296693563461}
+{"call": 46210, "smiles": "O=C(NCc1cn[nH]c1-c1ccccc1)C1CC1", "score": -1.5435734987258911, "best_so_far": 0.09763296693563461}
+{"call": 46211, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9553972482681274, "best_so_far": 0.09763296693563461}
+{"call": 46212, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)[C@@H]1CC[NH+]2CCC[C@@H]2C1", "score": -1.1600693464279175, "best_so_far": 0.09763296693563461}
+{"call": 46213, "smiles": "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCO2", "score": -0.8425310850143433, "best_so_far": 0.09763296693563461}
+{"call": 46214, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.0086400508880615, "best_so_far": 0.09763296693563461}
+{"call": 46215, "smiles": "Cc1ccc(C(=O)N[C@@H]2C[C@H]2c2ccc(F)cc2F)cn1", "score": -0.8672219514846802, "best_so_far": 0.09763296693563461}
+{"call": 46216, "smiles": "C[NH+](C)[C@@H]1CCC[NH+](CC(=O)Nc2ccc(Br)cc2F)C1", "score": -0.8997836112976074, "best_so_far": 0.09763296693563461}
+{"call": 46217, "smiles": "CC(C)c1ccc(NC(=O)CC(=O)N2CC[NH+](C)CC2)cc1", "score": -1.2124892473220825, "best_so_far": 0.09763296693563461}
+{"call": 46218, "smiles": "Cn1cnnc1-c1ccc(NC(=O)c2ccc(F)cc2F)cc1", "score": -0.7106013298034668, "best_so_far": 0.09763296693563461}
+{"call": 46219, "smiles": "O=C(Nc1ccc2n[nH]nc2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7162119150161743, "best_so_far": 0.09763296693563461}
+{"call": 46220, "smiles": "Cc1ccc(C(=O)N2CCC[C@@H]2c2ccc(F)c(F)c2F)cc1F", "score": -0.20838838815689087, "best_so_far": 0.09763296693563461}
+{"call": 46221, "smiles": "O=C([C@H]1CCC(F)(F)C1)N1CCN(c2ccc(F)c(F)c2F)CC1", "score": -0.2097880095243454, "best_so_far": 0.09763296693563461}
+{"call": 46222, "smiles": "CC1(C)CN(C(=O)c2cc(-c3ccc(F)c(F)c3F)[nH]n2)CCO1", "score": -0.37535911798477173, "best_so_far": 0.09763296693563461}
+{"call": 46223, "smiles": "N#Cc1ccc(C(=O)N2CCO[C@H](c3ccc(F)c(F)c3F)C2)cc1", "score": -0.5690837502479553, "best_so_far": 0.09763296693563461}
+{"call": 46224, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.48404163122177124, "best_so_far": 0.09763296693563461}
+{"call": 46225, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)ccc1F", "score": -0.3652859032154083, "best_so_far": 0.09763296693563461}
+{"call": 46226, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.38732898235321045, "best_so_far": 0.09763296693563461}
+{"call": 46227, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3821386694908142, "best_so_far": 0.09763296693563461}
+{"call": 46228, "smiles": "CN1CCN(c2ccc(C(=O)NC(C)(C)C)cc2)C1=O", "score": -1.218729853630066, "best_so_far": 0.09763296693563461}
+{"call": 46229, "smiles": "O=C(NC1CC[S+]([O-])CC1)c1ccc(N2CCOCC2)cc1", "score": -1.3590081930160522, "best_so_far": 0.09763296693563461}
+{"call": 46230, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7909125685691833, "best_so_far": 0.09763296693563461}
+{"call": 46231, "smiles": "O=C(Nc1ccc(N2CC[C@H](Cl)C2=O)cc1)c1ccccc1", "score": -1.093562126159668, "best_so_far": 0.09763296693563461}
+{"call": 46232, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(-c2ccccc2F)cc1", "score": -1.0395545959472656, "best_so_far": 0.09763296693563461}
+{"call": 46233, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8526495695114136, "best_so_far": 0.09763296693563461}
+{"call": 46234, "smiles": "Cc1noc(-c2ccc(C(=O)N[C@@H]3COC[C@@H]3C)cc2)n1", "score": -1.1505969762802124, "best_so_far": 0.09763296693563461}
+{"call": 46235, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(C(C)(C)C)cc1", "score": -0.9555948972702026, "best_so_far": 0.09763296693563461}
+{"call": 46236, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.0135695934295654, "best_so_far": 0.09763296693563461}
+{"call": 46237, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.0718598365783691, "best_so_far": 0.09763296693563461}
+{"call": 46238, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccc(O)cc1", "score": -1.0468641519546509, "best_so_far": 0.09763296693563461}
+{"call": 46239, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1", "score": -0.9300181269645691, "best_so_far": 0.09763296693563461}
+{"call": 46240, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccncc1", "score": -0.873080313205719, "best_so_far": 0.09763296693563461}
+{"call": 46241, "smiles": "Cc1cc(O)ccc1N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.1475980281829834, "best_so_far": 0.09763296693563461}
+{"call": 46242, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.8425331115722656, "best_so_far": 0.09763296693563461}
+{"call": 46243, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccn1", "score": -0.829777717590332, "best_so_far": 0.09763296693563461}
+{"call": 46244, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)c1cc(-c2ccc(F)cc2F)[nH]n1", "score": -0.628629744052887, "best_so_far": 0.09763296693563461}
+{"call": 46245, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9745043516159058, "best_so_far": 0.09763296693563461}
+{"call": 46246, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9582558870315552, "best_so_far": 0.09763296693563461}
+{"call": 46247, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -1.068333625793457, "best_so_far": 0.09763296693563461}
+{"call": 46248, "smiles": "CN1CC[C@@H](C(=O)Nc2ccc(C3CCCCC3)cc2)C1=O", "score": -1.1312332153320312, "best_so_far": 0.09763296693563461}
+{"call": 46249, "smiles": "O=C(Nc1cc(F)ccc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8747422695159912, "best_so_far": 0.09763296693563461}
+{"call": 46250, "smiles": "O=C(Nc1ccc(O)cc1F)C1CC[NH+](C2CCCCC2)CC1", "score": -1.0188099145889282, "best_so_far": 0.09763296693563461}
+{"call": 46251, "smiles": "Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.89914870262146, "best_so_far": 0.09763296693563461}
+{"call": 46252, "smiles": "Cc1cc(C(=O)N2CCC[C@@H]2c2ccc(F)c(F)c2F)ccc1F", "score": -0.1447383016347885, "best_so_far": 0.09763296693563461}
+{"call": 46253, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCC[C@H]1c1ccc(F)c(F)c1F", "score": -0.09756072610616684, "best_so_far": 0.09763296693563461}
+{"call": 46254, "smiles": "Cc1ccc(C(=O)N2CCC[C@@H]2c2ccc(F)c(F)c2F)cc1F", "score": -0.203526109457016, "best_so_far": 0.09763296693563461}
+{"call": 46255, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC[C@@H]1c1ccc(F)c(F)c1F", "score": -0.17855674028396606, "best_so_far": 0.09763296693563461}
+{"call": 46256, "smiles": "O=C([C@@H]1Cc2ccccc2O1)N1CCN(c2ccc(F)c(F)c2F)CC1", "score": -0.3058820366859436, "best_so_far": 0.09763296693563461}
+{"call": 46257, "smiles": "CC1(C)CC[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3F)CC2)C1", "score": -0.27229583263397217, "best_so_far": 0.09763296693563461}
+{"call": 46258, "smiles": "O=C([C@H]1CCC(F)(F)C1)N1CCN(c2ccc(F)c(F)c2F)CC1", "score": -0.21584442257881165, "best_so_far": 0.09763296693563461}
+{"call": 46259, "smiles": "O=C([C@H]1Cc2ccccc2O1)N1CCN(c2ccc(F)c(F)c2F)CC1", "score": -0.31687355041503906, "best_so_far": 0.09763296693563461}
+{"call": 46260, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42396026849746704, "best_so_far": 0.09763296693563461}
+{"call": 46261, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3535964787006378, "best_so_far": 0.09763296693563461}
+{"call": 46262, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1C", "score": -0.4726565480232239, "best_so_far": 0.09763296693563461}
+{"call": 46263, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(C)c3)CC2)ccc1F", "score": -0.6350502967834473, "best_so_far": 0.09763296693563461}
+{"call": 46264, "smiles": "CC1(C)CN(C(=O)c2cc(-c3ccc(F)c(F)c3F)[nH]n2)CCO1", "score": -0.37534603476524353, "best_so_far": 0.09763296693563461}
+{"call": 46265, "smiles": "CC1(C)CN(C(=O)c2cc(-c3ccc(F)c(F)c3F)[nH]n2)CC[NH2+]1", "score": -0.15339086949825287, "best_so_far": 0.09763296693563461}
+{"call": 46266, "smiles": "C[C@H]1CN(C(=O)c2ccn(-c3ccc(F)c(F)c3F)n2)CC[C@@H]1[NH3+]", "score": -0.11341969668865204, "best_so_far": 0.09763296693563461}
+{"call": 46267, "smiles": "CC1CN(C(=O)c2cc(-c3ccc(F)c(F)c3F)[nH]n2)CC(C)O1", "score": -0.28061413764953613, "best_so_far": 0.09763296693563461}
+{"call": 46268, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4182988703250885, "best_so_far": 0.09763296693563461}
+{"call": 46269, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4131443202495575, "best_so_far": 0.09763296693563461}
+{"call": 46270, "smiles": "O=C(c1ccc(O)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6664624810218811, "best_so_far": 0.09763296693563461}
+{"call": 46271, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4788016676902771, "best_so_far": 0.09763296693563461}
+{"call": 46272, "smiles": "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(C)c(Br)c3)CC2)n1", "score": -0.29730507731437683, "best_so_far": 0.09763296693563461}
+{"call": 46273, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5141592621803284, "best_so_far": 0.09763296693563461}
+{"call": 46274, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41882821917533875, "best_so_far": 0.09763296693563461}
+{"call": 46275, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5473461151123047, "best_so_far": 0.09763296693563461}
+{"call": 46276, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)ccc1F", "score": -0.4019603133201599, "best_so_far": 0.09763296693563461}
+{"call": 46277, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4174921214580536, "best_so_far": 0.09763296693563461}
+{"call": 46278, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42011138796806335, "best_so_far": 0.09763296693563461}
+{"call": 46279, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)ccc1F", "score": -0.4021596908569336, "best_so_far": 0.09763296693563461}
+{"call": 46280, "smiles": "N#Cc1cccc(C(=O)N2CCO[C@H](c3ccc(F)c(F)c3F)C2)c1", "score": -0.6005614995956421, "best_so_far": 0.09763296693563461}
+{"call": 46281, "smiles": "O=C(c1ccc(F)c(F)c1)N1CC[C@H](c2ccc(F)c(F)c2F)C1", "score": -0.19335362315177917, "best_so_far": 0.09763296693563461}
+{"call": 46282, "smiles": "O=C(c1ccc(F)c(F)c1)N1CC[C@H](c2ccc(F)c(F)c2F)C1", "score": -0.10942067950963974, "best_so_far": 0.09763296693563461}
+{"call": 46283, "smiles": "[NH3+][C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1c1ccc(F)c(F)c1F", "score": -0.14273013174533844, "best_so_far": 0.09763296693563461}
+{"call": 46284, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)C1CC(F)(F)C1", "score": -1.1660553216934204, "best_so_far": 0.09763296693563461}
+{"call": 46285, "smiles": "Cc1nnc(SCc2ccccc2Br)n1-c1ccc(F)cc1", "score": -0.5858853459358215, "best_so_far": 0.09763296693563461}
+{"call": 46286, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-n2cccn2)cc1", "score": -0.9063718914985657, "best_so_far": 0.09763296693563461}
+{"call": 46287, "smiles": "C[NH+]1CC[C@@H](NC(=O)C2CCCC2)[C@H]1c1ccc(Br)cc1", "score": -1.0734916925430298, "best_so_far": 0.09763296693563461}
+{"call": 46288, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3445864915847778, "best_so_far": 0.09763296693563461}
+{"call": 46289, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.0529696941375732, "best_so_far": 0.09763296693563461}
+{"call": 46290, "smiles": "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@@H](C)O1", "score": -1.5048553943634033, "best_so_far": 0.09763296693563461}
+{"call": 46291, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.998542845249176, "best_so_far": 0.09763296693563461}
+{"call": 46292, "smiles": "COc1cc(C)ccc1NC(=O)CCc1ccc(Br)cc1", "score": -1.2785028219223022, "best_so_far": 0.09763296693563461}
+{"call": 46293, "smiles": "Cc1ccccc1C(=O)NC1(c2ccc(F)cc2)CCOCC1", "score": -1.2939739227294922, "best_so_far": 0.09763296693563461}
+{"call": 46294, "smiles": "C[C@H]1CCCN(C(=O)CN2CC[NH+](CC3CCCCC3)CC2)C1", "score": -1.3169854879379272, "best_so_far": 0.09763296693563461}
+{"call": 46295, "smiles": "CC1CN(C(=O)NC2(c3ccccc3)CCC2)CC(C)O1", "score": -1.5742062330245972, "best_so_far": 0.09763296693563461}
+{"call": 46296, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0228983163833618, "best_so_far": 0.09763296693563461}
+{"call": 46297, "smiles": "CC1CC(C)CN(S(=O)(=O)c2ccc(NCC(=O)O)cc2)C1", "score": -1.240618109703064, "best_so_far": 0.09763296693563461}
+{"call": 46298, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1823233366012573, "best_so_far": 0.09763296693563461}
+{"call": 46299, "smiles": "O=C(O)c1ccccc1CNCc1ccccc1", "score": -1.7059285640716553, "best_so_far": 0.09763296693563461}
+{"call": 46300, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "score": -0.8627412915229797, "best_so_far": 0.09763296693563461}
+{"call": 46301, "smiles": "Cc1ccc(Br)cc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.00139319896698, "best_so_far": 0.09763296693563461}
+{"call": 46302, "smiles": "C[C@H]1CN(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.5007414817810059, "best_so_far": 0.09763296693563461}
+{"call": 46303, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2230559587478638, "best_so_far": 0.09763296693563461}
+{"call": 46304, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3600249290466309, "best_so_far": 0.09763296693563461}
+{"call": 46305, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(F)cc2)CCN1c1ccccc1", "score": -1.0869485139846802, "best_so_far": 0.09763296693563461}
+{"call": 46306, "smiles": "Cn1cc2c(n1)CC[C@H](CNC(=O)c1ccc(Cl)cc1)C2", "score": -0.8502194285392761, "best_so_far": 0.09763296693563461}
+{"call": 46307, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.964134931564331, "best_so_far": 0.09763296693563461}
+{"call": 46308, "smiles": "Nc1ccccc1CN1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.9458274841308594, "best_so_far": 0.09763296693563461}
+{"call": 46309, "smiles": "Nc1cc(C(=O)NCc2nc3ccccc3o2)ccc1F", "score": -0.9944823384284973, "best_so_far": 0.09763296693563461}
+{"call": 46310, "smiles": "O=C(Nc1ncccc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8249340057373047, "best_so_far": 0.09763296693563461}
+{"call": 46311, "smiles": "C[C@H](O)[C@@H](NC(=O)c1ccc(O)cc1)c1ccc(F)cc1", "score": -1.2690670490264893, "best_so_far": 0.09763296693563461}
+{"call": 46312, "smiles": "Cc1ccc(-c2ncc(NC(=O)c3cnn(C)c3)s2)cc1", "score": -1.0054785013198853, "best_so_far": 0.09763296693563461}
+{"call": 46313, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9880616068840027, "best_so_far": 0.09763296693563461}
+{"call": 46314, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.252691388130188, "best_so_far": 0.09763296693563461}
+{"call": 46315, "smiles": "C[C@@H]1CN(C(=O)c2ccccc2)CC[NH+]1Cc1ccc(Br)cc1", "score": -1.0285592079162598, "best_so_far": 0.09763296693563461}
+{"call": 46316, "smiles": "O=C(Nc1ccccc1Br)[C@H](O)COc1ccc(Cl)cc1", "score": -1.2528119087219238, "best_so_far": 0.09763296693563461}
+{"call": 46317, "smiles": "Cn1cc(CNc2ccccc2O)c(-c2ccc(F)cc2)n1", "score": -1.000909447669983, "best_so_far": 0.09763296693563461}
+{"call": 46318, "smiles": "CC(COc1ccccc1F)NCc1ccccc1", "score": -1.6703112125396729, "best_so_far": 0.09763296693563461}
+{"call": 46319, "smiles": "CCC(OCc1ccccc1)C(O)=NCCc1ccccc1Br", "score": -1.4532239437103271, "best_so_far": 0.09763296693563461}
+{"call": 46320, "smiles": "Cn1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -1.010469675064087, "best_so_far": 0.09763296693563461}
+{"call": 46321, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cn1", "score": -0.9326573610305786, "best_so_far": 0.09763296693563461}
+{"call": 46322, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.2383702993392944, "best_so_far": 0.09763296693563461}
+{"call": 46323, "smiles": "O=C(c1ccccc1Cl)N1CCC(Nc2ccc(F)cc2)CC1", "score": -0.9156486988067627, "best_so_far": 0.09763296693563461}
+{"call": 46324, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)s1", "score": -1.2354975938796997, "best_so_far": 0.09763296693563461}
+{"call": 46325, "smiles": "O=C(Nc1ccc(Br)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.8749172687530518, "best_so_far": 0.09763296693563461}
+{"call": 46326, "smiles": "CC(C)C(N)CNC(=O)N1CCC(c2ccccc2)CC1", "score": -1.352829933166504, "best_so_far": 0.09763296693563461}
+{"call": 46327, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3F)cc2)CC1", "score": -0.9049897193908691, "best_so_far": 0.09763296693563461}
+{"call": 46328, "smiles": "O=C(NC1CCCCC1)[C@@H]1CCCN(c2ccc(F)cc2Cl)C1", "score": -0.7665612697601318, "best_so_far": 0.09763296693563461}
+{"call": 46329, "smiles": "O=C(Nc1ccc([O-])cc1)N1CCCN(c2ccccc2)CC1", "score": -1.391614317893982, "best_so_far": 0.09763296693563461}
+{"call": 46330, "smiles": "O=C(NCCc1ccc(Br)cc1)N1CCC2(CCCC2)C1", "score": -1.427797794342041, "best_so_far": 0.09763296693563461}
+{"call": 46331, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1O", "score": -0.9425699710845947, "best_so_far": 0.09763296693563461}
+{"call": 46332, "smiles": "CC(=O)c1ccc(C(=O)Nc2ccc(Cl)c(Br)c2)cc1", "score": -0.9196888208389282, "best_so_far": 0.09763296693563461}
+{"call": 46333, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.052048921585083, "best_so_far": 0.09763296693563461}
+{"call": 46334, "smiles": "C[C@H]1CN(Cc2ccc(I)cc2)CC[NH+]1Cc1ccccc1", "score": -1.3774052858352661, "best_so_far": 0.09763296693563461}
+{"call": 46335, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)ns1", "score": -0.866681694984436, "best_so_far": 0.09763296693563461}
+{"call": 46336, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)cc2n1", "score": -0.33170440793037415, "best_so_far": 0.09763296693563461}
+{"call": 46337, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846779346466064, "best_so_far": 0.09763296693563461}
+{"call": 46338, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5742956399917603, "best_so_far": 0.09763296693563461}
+{"call": 46339, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1453800201416016, "best_so_far": 0.09763296693563461}
+{"call": 46340, "smiles": "COc1ccc(C(=O)N2C[C@@H](C)OC[C@H]2c2ccccc2)cc1", "score": -1.2815124988555908, "best_so_far": 0.09763296693563461}
+{"call": 46341, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39139705896377563, "best_so_far": 0.09763296693563461}
+{"call": 46342, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.3052453994750977, "best_so_far": 0.09763296693563461}
+{"call": 46343, "smiles": "Cc1ccc(CNC(=O)c2cc3ccccc3o2)cc1F", "score": -1.1359754800796509, "best_so_far": 0.09763296693563461}
+{"call": 46344, "smiles": "Cc1cnc(N=C(O)CN2CCN(C(=O)c3cccc(Cl)c3)CC2)s1", "score": -0.7859782576560974, "best_so_far": 0.09763296693563461}
+{"call": 46345, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6009182929992676, "best_so_far": 0.09763296693563461}
+{"call": 46346, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(O)cc2)cc1", "score": -1.5301544666290283, "best_so_far": 0.09763296693563461}
+{"call": 46347, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1Cl)c1ccccc1", "score": -0.7709211111068726, "best_so_far": 0.09763296693563461}
+{"call": 46348, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9615356922149658, "best_so_far": 0.09763296693563461}
+{"call": 46349, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273694396018982, "best_so_far": 0.09763296693563461}
+{"call": 46350, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6874306797981262, "best_so_far": 0.09763296693563461}
+{"call": 46351, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.2659062147140503, "best_so_far": 0.09763296693563461}
+{"call": 46352, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7987907528877258, "best_so_far": 0.09763296693563461}
+{"call": 46353, "smiles": "O=C([C@@H]1CCOC2(CC[NH2+]CC2)C1)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0182442665100098, "best_so_far": 0.09763296693563461}
+{"call": 46354, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39140743017196655, "best_so_far": 0.09763296693563461}
+{"call": 46355, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4641243815422058, "best_so_far": 0.09763296693563461}
+{"call": 46356, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1246598958969116, "best_so_far": 0.09763296693563461}
+{"call": 46357, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8911194801330566, "best_so_far": 0.09763296693563461}
+{"call": 46358, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.200750708580017, "best_so_far": 0.09763296693563461}
+{"call": 46359, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -1.00282883644104, "best_so_far": 0.09763296693563461}
+{"call": 46360, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(N)cc3)CC2)c2ccccc2n1", "score": -0.4527268409729004, "best_so_far": 0.09763296693563461}
+{"call": 46361, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.4832330644130707, "best_so_far": 0.09763296693563461}
+{"call": 46362, "smiles": "O=C(c1ccc(Cl)c2ncccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3225734829902649, "best_so_far": 0.09763296693563461}
+{"call": 46363, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584770202636719, "best_so_far": 0.09763296693563461}
+{"call": 46364, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2Cl)C1)C1CCOCC1", "score": -0.8353274464607239, "best_so_far": 0.09763296693563461}
+{"call": 46365, "smiles": "Cc1ccc(N2CCC[C@@H](C(=O)NC3CCOCC3)C2)c(F)c1", "score": -1.0063484907150269, "best_so_far": 0.09763296693563461}
+{"call": 46366, "smiles": "[NH3+][C@@H]1CCC[C@H](C(=O)NC2CCN(c3ccccc3F)CC2)C1", "score": -0.9506706595420837, "best_so_far": 0.09763296693563461}
+{"call": 46367, "smiles": "O=CN[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.691636085510254, "best_so_far": 0.09763296693563461}
+{"call": 46368, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9773008823394775, "best_so_far": 0.09763296693563461}
+{"call": 46369, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -1.0295016765594482, "best_so_far": 0.09763296693563461}
+{"call": 46370, "smiles": "CCC(CC)C(=O)NC1CCN(C(=O)c2ccccc2)CC1", "score": -1.3249382972717285, "best_so_far": 0.09763296693563461}
+{"call": 46371, "smiles": "O=C(N[C@H]1CCN(c2nc3ccccc3o2)C1)c1ccccc1", "score": -1.165683388710022, "best_so_far": 0.09763296693563461}
+{"call": 46372, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)[C@@H]([NH3+])C(C)(C)C)CC2)c1", "score": -0.9096596837043762, "best_so_far": 0.09763296693563461}
+{"call": 46373, "smiles": "Nc1cccc(C(=O)N2CCNCC2)c1", "score": -1.685275912284851, "best_so_far": 0.09763296693563461}
+{"call": 46374, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(c2nc(O)c3ccccc3n2)CC1", "score": -0.40648382902145386, "best_so_far": 0.09763296693563461}
+{"call": 46375, "smiles": "O=C(c1cccc(F)c1)N1CCNCC1", "score": -1.6722489595413208, "best_so_far": 0.09763296693563461}
+{"call": 46376, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n[nH]1", "score": -0.8727442622184753, "best_so_far": 0.09763296693563461}
+{"call": 46377, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1236951351165771, "best_so_far": 0.09763296693563461}
+{"call": 46378, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -0.9342665076255798, "best_so_far": 0.09763296693563461}
+{"call": 46379, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.156336784362793, "best_so_far": 0.09763296693563461}
+{"call": 46380, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39406630396842957, "best_so_far": 0.09763296693563461}
+{"call": 46381, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5279961824417114, "best_so_far": 0.09763296693563461}
+{"call": 46382, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.37447479367256165, "best_so_far": 0.09763296693563461}
+{"call": 46383, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40147751569747925, "best_so_far": 0.09763296693563461}
+{"call": 46384, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36112770438194275, "best_so_far": 0.09763296693563461}
+{"call": 46385, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.49125000834465027, "best_so_far": 0.09763296693563461}
+{"call": 46386, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5232978463172913, "best_so_far": 0.09763296693563461}
+{"call": 46387, "smiles": "Nc1c(Cl)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.23096902668476105, "best_so_far": 0.09763296693563461}
+{"call": 46388, "smiles": "Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1", "score": -0.7681112885475159, "best_so_far": 0.09763296693563461}
+{"call": 46389, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c1", "score": -0.8344024419784546, "best_so_far": 0.09763296693563461}
+{"call": 46390, "smiles": "Cc1cccc(C(=O)N2CCN(c3nc(C)nc4ccccc34)CC2)c1", "score": -0.4430614113807678, "best_so_far": 0.09763296693563461}
+{"call": 46391, "smiles": "Nc1nc(N2CCN(C(=O)c3cccc(F)c3)CC2)nc2ccccc12", "score": -0.3519476652145386, "best_so_far": 0.09763296693563461}
+{"call": 46392, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.638695478439331, "best_so_far": 0.09763296693563461}
+{"call": 46393, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5078611373901367, "best_so_far": 0.09763296693563461}
+{"call": 46394, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6264141201972961, "best_so_far": 0.09763296693563461}
+{"call": 46395, "smiles": "Nc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.47737738490104675, "best_so_far": 0.09763296693563461}
+{"call": 46396, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3960849642753601, "best_so_far": 0.09763296693563461}
+{"call": 46397, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCC4=O)CC2)cc1", "score": -0.7237634658813477, "best_so_far": 0.09763296693563461}
+{"call": 46398, "smiles": "O=C(c1cc(Cl)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.29231688380241394, "best_so_far": 0.09763296693563461}
+{"call": 46399, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5901564359664917, "best_so_far": 0.09763296693563461}
+{"call": 46400, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842345356941223, "best_so_far": 0.09763296693563461}
+{"call": 46401, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5931171178817749, "best_so_far": 0.09763296693563461}
+{"call": 46402, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.541540801525116, "best_so_far": 0.09763296693563461}
+{"call": 46403, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.367154985666275, "best_so_far": 0.09763296693563461}
+{"call": 46404, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5407896041870117, "best_so_far": 0.09763296693563461}
+{"call": 46405, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.45754536986351013, "best_so_far": 0.09763296693563461}
+{"call": 46406, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.531607985496521, "best_so_far": 0.09763296693563461}
+{"call": 46407, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.42234697937965393, "best_so_far": 0.09763296693563461}
+{"call": 46408, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6918630003929138, "best_so_far": 0.09763296693563461}
+{"call": 46409, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6261451840400696, "best_so_far": 0.09763296693563461}
+{"call": 46410, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.591069221496582, "best_so_far": 0.09763296693563461}
+{"call": 46411, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6918777823448181, "best_so_far": 0.09763296693563461}
+{"call": 46412, "smiles": "Fc1ccc(NC2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.162377953529358, "best_so_far": 0.09763296693563461}
+{"call": 46413, "smiles": "Cn1cc2c(n1)CN(C(=O)NCc1ccc(Cl)cc1)CC2", "score": -0.9734413027763367, "best_so_far": 0.09763296693563461}
+{"call": 46414, "smiles": "CCCC(=O)Nc1ccc(Nc2ccc(F)c(C)c2)cc1", "score": -1.3044521808624268, "best_so_far": 0.09763296693563461}
+{"call": 46415, "smiles": "OCc1ccccc1", "score": -2.082174062728882, "best_so_far": 0.09763296693563461}
+{"call": 46416, "smiles": "CCCCNC(=O)COc1ccc(-c2nn[n-]n2)cc1", "score": -1.536677598953247, "best_so_far": 0.09763296693563461}
+{"call": 46417, "smiles": "Cc1ccc([C@@H]2C[C@H](NC(=O)C[NH+]3CCCCC3)CCO2)cc1", "score": -1.5261963605880737, "best_so_far": 0.09763296693563461}
+{"call": 46418, "smiles": "O=C(c1ccc2[nH]cnc2c1)N1CCC[C@@H]1Cc1ccccc1", "score": -1.0790150165557861, "best_so_far": 0.09763296693563461}
+{"call": 46419, "smiles": "O=C(Cc1ccccc1)NC[C@@H](O)Cc1cccc(Br)c1", "score": -1.4881410598754883, "best_so_far": 0.09763296693563461}
+{"call": 46420, "smiles": "CC1(C)C[NH+](Cc2ccc(C[NH+]3CCOCC3)cc2)CCO1", "score": -1.5739489793777466, "best_so_far": 0.09763296693563461}
+{"call": 46421, "smiles": "O=C(Nc1ccc(Cl)cc1O)c1ccc(N2CCOCC2)cc1", "score": -1.0782281160354614, "best_so_far": 0.09763296693563461}
+{"call": 46422, "smiles": "Cc1ccc(C(=O)Nc2nc(C3CCCC3)c(C)s2)cn1", "score": -0.7794161438941956, "best_so_far": 0.09763296693563461}
+{"call": 46423, "smiles": "COc1ccc(CNC(=O)c2cnc(C)s2)cc1", "score": -1.4250608682632446, "best_so_far": 0.09763296693563461}
+{"call": 46424, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1cn[nH]c1-c1ccccc1", "score": -1.1210672855377197, "best_so_far": 0.09763296693563461}
+{"call": 46425, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@H]1F)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.8814964890480042, "best_so_far": 0.09763296693563461}
+{"call": 46426, "smiles": "CC1(C)CC(NC(=O)c2ccccc2)C1", "score": -1.7490322589874268, "best_so_far": 0.09763296693563461}
+{"call": 46427, "smiles": "CC[C@@H](C)C(=O)N[C@@H]1CCCN(C(=O)c2cccc(F)c2)C1", "score": -1.0333921909332275, "best_so_far": 0.09763296693563461}
+{"call": 46428, "smiles": "Nc1cc(F)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.2149147987365723, "best_so_far": 0.09763296693563461}
+{"call": 46429, "smiles": "O=C(N[C@H](c1ccc(Br)cc1)C(F)(F)F)C1CCCCC1", "score": -0.901746392250061, "best_so_far": 0.09763296693563461}
+{"call": 46430, "smiles": "CN1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "score": -1.1302226781845093, "best_so_far": 0.09763296693563461}
+{"call": 46431, "smiles": "CC(C)N=C(O)COc1ccc(NC(=O)C(C)C)cc1", "score": -1.5805094242095947, "best_so_far": 0.09763296693563461}
+{"call": 46432, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.9418978691101074, "best_so_far": 0.09763296693563461}
+{"call": 46433, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.1873185634613037, "best_so_far": 0.09763296693563461}
+{"call": 46434, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1", "score": -1.2500907182693481, "best_so_far": 0.09763296693563461}
+{"call": 46435, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0561563968658447, "best_so_far": 0.09763296693563461}
+{"call": 46436, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9517251253128052, "best_so_far": 0.09763296693563461}
+{"call": 46437, "smiles": "Nc1ccc(F)cc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9853339791297913, "best_so_far": 0.09763296693563461}
+{"call": 46438, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1238597631454468, "best_so_far": 0.09763296693563461}
+{"call": 46439, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8355512022972107, "best_so_far": 0.09763296693563461}
+{"call": 46440, "smiles": "C[C@@H]1CCN(C(=O)NCCCc2ccc(Br)cc2)C[C@@H]1C", "score": -1.0991240739822388, "best_so_far": 0.09763296693563461}
+{"call": 46441, "smiles": "CCCC(=O)N1CCN(Cc2noc(-c3ccccc3)n2)CC1", "score": -1.216869831085205, "best_so_far": 0.09763296693563461}
+{"call": 46442, "smiles": "Cc1cc(-c2ccccc2)ccc1NC(=O)c1ccc(F)cc1", "score": -1.0858750343322754, "best_so_far": 0.09763296693563461}
+{"call": 46443, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9915884137153625, "best_so_far": 0.09763296693563461}
+{"call": 46444, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.9543152451515198, "best_so_far": 0.09763296693563461}
+{"call": 46445, "smiles": "Cc1cc(C(=O)N2CCOC[C@@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.5601439476013184, "best_so_far": 0.09763296693563461}
+{"call": 46446, "smiles": "Cc1ccc(C(=O)N[C@@H](C)c2ccc(C)c(Cl)c2)c(C)n1", "score": -0.5995048880577087, "best_so_far": 0.09763296693563461}
+{"call": 46447, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5354366302490234, "best_so_far": 0.09763296693563461}
+{"call": 46448, "smiles": "C[C@@](O)(CNC(=O)c1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2672221660614014, "best_so_far": 0.09763296693563461}
+{"call": 46449, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1903176307678223, "best_so_far": 0.09763296693563461}
+{"call": 46450, "smiles": "Cc1cnccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9230832457542419, "best_so_far": 0.09763296693563461}
+{"call": 46451, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1238571405410767, "best_so_far": 0.09763296693563461}
+{"call": 46452, "smiles": "C[C@@H]1CCCCCN1C(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1", "score": -1.055802822113037, "best_so_far": 0.09763296693563461}
+{"call": 46453, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9938727617263794, "best_so_far": 0.09763296693563461}
+{"call": 46454, "smiles": "[NH3+][C@H]1C[C@H](NC(=O)N2CCC(c3ccc(F)cc3)CC2)C1", "score": -1.0859103202819824, "best_so_far": 0.09763296693563461}
+{"call": 46455, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1F", "score": -0.9099133610725403, "best_so_far": 0.09763296693563461}
+{"call": 46456, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9896613955497742, "best_so_far": 0.09763296693563461}
+{"call": 46457, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(Cl)c(C)c2)CC1", "score": -0.9680204391479492, "best_so_far": 0.09763296693563461}
+{"call": 46458, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9559454321861267, "best_so_far": 0.09763296693563461}
+{"call": 46459, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9019341468811035, "best_so_far": 0.09763296693563461}
+{"call": 46460, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.8766587376594543, "best_so_far": 0.09763296693563461}
+{"call": 46461, "smiles": "O=C(Nc1cnn(-c2ccccc2)c1)N1CCC[C@H]2CCC[C@@H]21", "score": -1.0375183820724487, "best_so_far": 0.09763296693563461}
+{"call": 46462, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H](c2ccccc2)C1", "score": -0.9635127186775208, "best_so_far": 0.09763296693563461}
+{"call": 46463, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1335535049438477, "best_so_far": 0.09763296693563461}
+{"call": 46464, "smiles": "Fc1ccc(OC2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2718600034713745, "best_so_far": 0.09763296693563461}
+{"call": 46465, "smiles": "Fc1ccc(OC2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.227264404296875, "best_so_far": 0.09763296693563461}
+{"call": 46466, "smiles": "C[NH+]1CCC(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)CC1", "score": -1.2380812168121338, "best_so_far": 0.09763296693563461}
+{"call": 46467, "smiles": "O=C(NCc1ccc(F)cc1)NC1CCCCC1", "score": -1.6340500116348267, "best_so_far": 0.09763296693563461}
+{"call": 46468, "smiles": "C[S+]([O-])CCCCCC(=O)NCc1ccc(C(=O)[O-])cc1", "score": -1.5262234210968018, "best_so_far": 0.09763296693563461}
+{"call": 46469, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0723599195480347, "best_so_far": 0.09763296693563461}
+{"call": 46470, "smiles": "Cc1ccc(CNC(=O)C(=O)N2CCC[C@H](C)C2)cc1", "score": -1.446045994758606, "best_so_far": 0.09763296693563461}
+{"call": 46471, "smiles": "Cc1cc(COc2ccc(C(C)(C)C)cc2)ccc1F", "score": -1.2482982873916626, "best_so_far": 0.09763296693563461}
+{"call": 46472, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(O)cc2)C1)c1ccc(Br)cc1", "score": -1.1237781047821045, "best_so_far": 0.09763296693563461}
+{"call": 46473, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0426037311553955, "best_so_far": 0.09763296693563461}
+{"call": 46474, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(Cl)c1", "score": -1.0953307151794434, "best_so_far": 0.09763296693563461}
+{"call": 46475, "smiles": "CC(C)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccccc1", "score": -1.28639817237854, "best_so_far": 0.09763296693563461}
+{"call": 46476, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)cc1", "score": -0.3937198221683502, "best_so_far": 0.09763296693563461}
+{"call": 46477, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(N)cc2)CC1", "score": -1.1910645961761475, "best_so_far": 0.09763296693563461}
+{"call": 46478, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5387442708015442, "best_so_far": 0.09763296693563461}
+{"call": 46479, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4cccnc34)CC2)cc1", "score": -0.6367217302322388, "best_so_far": 0.09763296693563461}
+{"call": 46480, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9848530888557434, "best_so_far": 0.09763296693563461}
+{"call": 46481, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.6663745045661926, "best_so_far": 0.09763296693563461}
+{"call": 46482, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.4410354495048523, "best_so_far": 0.09763296693563461}
+{"call": 46483, "smiles": "Cc1cccnc1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9037929177284241, "best_so_far": 0.09763296693563461}
+{"call": 46484, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@H](C)c1ccc(Cl)c(F)c1", "score": -0.5709646940231323, "best_so_far": 0.09763296693563461}
+{"call": 46485, "smiles": "Cc1ccc(C(=O)N[C@@H](c2ccc(Br)cc2)C(C)C)nn1", "score": -0.7790066599845886, "best_so_far": 0.09763296693563461}
+{"call": 46486, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.057009220123291, "best_so_far": 0.09763296693563461}
+{"call": 46487, "smiles": "Cc1ncccc1NC(=O)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0338881015777588, "best_so_far": 0.09763296693563461}
+{"call": 46488, "smiles": "Cc1nn(C)cc1C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "score": -0.7779021263122559, "best_so_far": 0.09763296693563461}
+{"call": 46489, "smiles": "Cc1nc(C)c(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)s1", "score": -0.7838318347930908, "best_so_far": 0.09763296693563461}
+{"call": 46490, "smiles": "Cc1nn(C)cc1C(=O)N[C@H]1C[C@H](c2ccc(F)cc2)C1", "score": -0.9391971230506897, "best_so_far": 0.09763296693563461}
+{"call": 46491, "smiles": "Cc1nn(C)cc1C(=O)N[C@H]1CCCN(c2ccccc2F)C1", "score": -0.7093984484672546, "best_so_far": 0.09763296693563461}
+{"call": 46492, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9971407055854797, "best_so_far": 0.09763296693563461}
+{"call": 46493, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)on1", "score": -1.0427638292312622, "best_so_far": 0.09763296693563461}
+{"call": 46494, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0061832666397095, "best_so_far": 0.09763296693563461}
+{"call": 46495, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -1.0489073991775513, "best_so_far": 0.09763296693563461}
+{"call": 46496, "smiles": "O=C(NCC(O)Cc1cccc(Cl)c1)c1ccc(F)cc1", "score": -1.3009973764419556, "best_so_far": 0.09763296693563461}
+{"call": 46497, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)cn1", "score": -0.9494798183441162, "best_so_far": 0.09763296693563461}
+{"call": 46498, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCO[C@@H]2c2cccc(F)c2)C1", "score": -1.2137314081192017, "best_so_far": 0.09763296693563461}
+{"call": 46499, "smiles": "Cc1ccc(C(=O)NC2CC(c3cccc(F)c3)C2)cc1", "score": -1.1831308603286743, "best_so_far": 0.09763296693563461}
+{"call": 46500, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0027635097503662, "best_so_far": 0.09763296693563461}
+{"call": 46501, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.9892197847366333, "best_so_far": 0.09763296693563461}
+{"call": 46502, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "score": -0.7141898274421692, "best_so_far": 0.09763296693563461}
+{"call": 46503, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)c1ccc(-c2ccc(F)cc2)cn1", "score": -0.9946028590202332, "best_so_far": 0.09763296693563461}
+{"call": 46504, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1383007764816284, "best_so_far": 0.09763296693563461}
+{"call": 46505, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125017642974854, "best_so_far": 0.09763296693563461}
+{"call": 46506, "smiles": "Nc1ccc(C(=O)NCC(O)=NCCc2ccccc2)cc1", "score": -1.5175148248672485, "best_so_far": 0.09763296693563461}
+{"call": 46507, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9748563170433044, "best_so_far": 0.09763296693563461}
+{"call": 46508, "smiles": "O=C(c1ccc(Cl)cc1)N1CC2(CCCC2)C1c1ccc(F)cc1", "score": -0.7724360227584839, "best_so_far": 0.09763296693563461}
+{"call": 46509, "smiles": "Cc1ccc(C(=O)N2CCC3(C2)CN(c2ccc(F)cc2)C3)cc1", "score": -1.0018635988235474, "best_so_far": 0.09763296693563461}
+{"call": 46510, "smiles": "O=C(c1ccc(Cl)cc1)N1CC2(CCN(c3ccc(F)cc3)C2)C1", "score": -0.860795259475708, "best_so_far": 0.09763296693563461}
+{"call": 46511, "smiles": "O=C(c1ccc(Br)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.23670518398284912, "best_so_far": 0.09763296693563461}
+{"call": 46512, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.524274468421936, "best_so_far": 0.09763296693563461}
+{"call": 46513, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.6663801074028015, "best_so_far": 0.09763296693563461}
+{"call": 46514, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8886678218841553, "best_so_far": 0.09763296693563461}
+{"call": 46515, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8290209770202637, "best_so_far": 0.09763296693563461}
+{"call": 46516, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45343783497810364, "best_so_far": 0.09763296693563461}
+{"call": 46517, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8315467834472656, "best_so_far": 0.09763296693563461}
+{"call": 46518, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.42406314611434937, "best_so_far": 0.09763296693563461}
+{"call": 46519, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.40560996532440186, "best_so_far": 0.09763296693563461}
+{"call": 46520, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H](C)c1ccc(Cl)c(F)c1", "score": -0.6344401240348816, "best_so_far": 0.09763296693563461}
+{"call": 46521, "smiles": "C[C@H](NC(=O)c1ccc(F)cc1O)c1ccc(F)c(F)c1", "score": -0.7627585530281067, "best_so_far": 0.09763296693563461}
+{"call": 46522, "smiles": "Cc1ccc(C(=O)N[C@@H](C)c2ccc(F)c(Cl)c2)c(O)c1", "score": -0.8572113513946533, "best_so_far": 0.09763296693563461}
+{"call": 46523, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1", "score": -0.6571276783943176, "best_so_far": 0.09763296693563461}
+{"call": 46524, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4649610221385956, "best_so_far": 0.09763296693563461}
+{"call": 46525, "smiles": "O=C(c1ccc(O)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5191636085510254, "best_so_far": 0.09763296693563461}
+{"call": 46526, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4734841585159302, "best_so_far": 0.09763296693563461}
+{"call": 46527, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3924076557159424, "best_so_far": 0.09763296693563461}
+{"call": 46528, "smiles": "Cc1ccc([C@@H]2CCCCN2C(=O)c2ccc3cc(F)ccc3n2)cc1", "score": -0.4988841712474823, "best_so_far": 0.09763296693563461}
+{"call": 46529, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.3235832452774048, "best_so_far": 0.09763296693563461}
+{"call": 46530, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.6953575015068054, "best_so_far": 0.09763296693563461}
+{"call": 46531, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.32355567812919617, "best_so_far": 0.09763296693563461}
+{"call": 46532, "smiles": "Cc1noc(C)c1C(=O)N[C@H]1CCCN(c2ccccc2F)C1", "score": -0.8356474041938782, "best_so_far": 0.09763296693563461}
+{"call": 46533, "smiles": "Cc1cc(C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)c(C)s1", "score": -0.69004887342453, "best_so_far": 0.09763296693563461}
+{"call": 46534, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)c(C)o1", "score": -0.8934698700904846, "best_so_far": 0.09763296693563461}
+{"call": 46535, "smiles": "Cc1n[nH]c(C)c1C(=O)N[C@@H]1CCCN(c2ccccc2F)C1", "score": -0.588598370552063, "best_so_far": 0.09763296693563461}
+{"call": 46536, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CCCC[C@@H]3O)nn2)cc1", "score": -0.9449133276939392, "best_so_far": 0.09763296693563461}
+{"call": 46537, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)nc1", "score": -1.0720293521881104, "best_so_far": 0.09763296693563461}
+{"call": 46538, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cc1", "score": -1.2758536338806152, "best_so_far": 0.09763296693563461}
+{"call": 46539, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(F)c1", "score": -1.030955195426941, "best_so_far": 0.09763296693563461}
+{"call": 46540, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9745630621910095, "best_so_far": 0.09763296693563461}
+{"call": 46541, "smiles": "Cc1ccccc1CN1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.5110442638397217, "best_so_far": 0.09763296693563461}
+{"call": 46542, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(C)cn1", "score": -0.9243530631065369, "best_so_far": 0.09763296693563461}
+{"call": 46543, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@H]2c2cccc(Br)c2)C1", "score": -0.9512087106704712, "best_so_far": 0.09763296693563461}
+{"call": 46544, "smiles": "CC(N=C(O)Cc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.143415093421936, "best_so_far": 0.09763296693563461}
+{"call": 46545, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1", "score": -1.1832376718521118, "best_so_far": 0.09763296693563461}
+{"call": 46546, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.4663379192352295, "best_so_far": 0.09763296693563461}
+{"call": 46547, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](Cc3ccc(Cl)cc3)C2)[nH]1", "score": -1.092076063156128, "best_so_far": 0.09763296693563461}
+{"call": 46548, "smiles": "Nc1cc(Cl)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.7741758823394775, "best_so_far": 0.09763296693563461}
+{"call": 46549, "smiles": "Clc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1Br", "score": -1.2043702602386475, "best_so_far": 0.09763296693563461}
+{"call": 46550, "smiles": "COc1ccc(C[NH+]2CCN(C(=O)C(C)(C)C)CC2)cc1", "score": -1.3791040182113647, "best_so_far": 0.09763296693563461}
+{"call": 46551, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)c(F)c1)c1ccccc1", "score": -1.3358744382858276, "best_so_far": 0.09763296693563461}
+{"call": 46552, "smiles": "Cc1nc2ccc(CNC(=O)[C@@H]3CCC[NH+](C)C3)cc2s1", "score": -0.8460291624069214, "best_so_far": 0.09763296693563461}
+{"call": 46553, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.5719505548477173, "best_so_far": 0.09763296693563461}
+{"call": 46554, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCO[C@H]1c1cccc(F)c1", "score": -1.0975373983383179, "best_so_far": 0.09763296693563461}
+{"call": 46555, "smiles": "O=C(NCC(=O)N1CC[C@@H]2CCCC[C@@H]2C1)c1ccccc1", "score": -1.260534405708313, "best_so_far": 0.09763296693563461}
+{"call": 46556, "smiles": "O=C(c1ccoc1-c1cccs1)N1CCC(c2nn[n-]n2)CC1", "score": -0.8070551156997681, "best_so_far": 0.09763296693563461}
+{"call": 46557, "smiles": "O=C(Nc1ccc(N2CC[C@H](S)C2=O)cc1)c1ccccc1", "score": -1.1684008836746216, "best_so_far": 0.09763296693563461}
+{"call": 46558, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(Br)cc2)CC1", "score": -0.8253195285797119, "best_so_far": 0.09763296693563461}
+{"call": 46559, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2noc(C)n2)o1", "score": -1.1344565153121948, "best_so_far": 0.09763296693563461}
+{"call": 46560, "smiles": "Cc1nc2ccccc2c(C(=O)NCCc2ccccc2)c1C", "score": -0.927226722240448, "best_so_far": 0.09763296693563461}
+{"call": 46561, "smiles": "Cc1ccc(CNC(=O)[C@@H]2CC3(CCCC3)CCO2)cc1", "score": -1.5551214218139648, "best_so_far": 0.09763296693563461}
+{"call": 46562, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(Cl)n1", "score": -0.8441200256347656, "best_so_far": 0.09763296693563461}
+{"call": 46563, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.2627615928649902, "best_so_far": 0.09763296693563461}
+{"call": 46564, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.015334129333496, "best_so_far": 0.09763296693563461}
+{"call": 46565, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.1521475315093994, "best_so_far": 0.09763296693563461}
+{"call": 46566, "smiles": "Cc1ccc(-c2noc(COc3ccc(Cl)cc3)n2)c(F)c1", "score": -1.008652925491333, "best_so_far": 0.09763296693563461}
+{"call": 46567, "smiles": "CC(C)(C)[C@H](NC(=O)c1ccccn1)c1ccc(F)cc1", "score": -1.1399959325790405, "best_so_far": 0.09763296693563461}
+{"call": 46568, "smiles": "CC1(C)CN(C(=O)NCc2cc3ccccc3o2)CCO1", "score": -1.5345451831817627, "best_so_far": 0.09763296693563461}
+{"call": 46569, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589129090309143, "best_so_far": 0.09763296693563461}
+{"call": 46570, "smiles": "Fc1ccc(OCCc2noc(-c3ccc(Cl)cc3)n2)cc1", "score": -1.126824140548706, "best_so_far": 0.09763296693563461}
+{"call": 46571, "smiles": "Cc1ccc(CNC(=O)N2CCC3(CCOCC3)C2)cc1", "score": -1.5683720111846924, "best_so_far": 0.09763296693563461}
+{"call": 46572, "smiles": "Cc1cc(Cl)ccc1N1CCN(C(=O)NC2CCCCC2)CC1", "score": -0.8706024289131165, "best_so_far": 0.09763296693563461}
+{"call": 46573, "smiles": "O=C1Cc2cc(C(=O)NCC3CCCCC3)ccc2N1", "score": -1.4309676885604858, "best_so_far": 0.09763296693563461}
+{"call": 46574, "smiles": "C[NH+]1CCCN(C(=O)Nc2ccc([C@H]3CCCCO3)cc2)CC1", "score": -1.4272966384887695, "best_so_far": 0.09763296693563461}
+{"call": 46575, "smiles": "O=C(Nc1ccc(F)cc1F)C1CC[NH+](C2CCCCC2)CC1", "score": -0.8158652782440186, "best_so_far": 0.09763296693563461}
+{"call": 46576, "smiles": "CC1CN(C(=O)Nc2nnc(-c3cccs3)s2)CC(C)O1", "score": -0.9436917901039124, "best_so_far": 0.09763296693563461}
+{"call": 46577, "smiles": "O=C(c1scnc1-c1cccs1)N1CCC(n2ccnn2)CC1", "score": -0.7447291612625122, "best_so_far": 0.09763296693563461}
+{"call": 46578, "smiles": "O=C(c1cc[nH]c1-c1cccs1)N1CCC(c2nn[n-]n2)CC1", "score": -0.7689558267593384, "best_so_far": 0.09763296693563461}
+{"call": 46579, "smiles": "O=C(c1ocnc1-c1cccs1)N1CCC([NH+]2CCCC2)CC1", "score": -0.9397103786468506, "best_so_far": 0.09763296693563461}
+{"call": 46580, "smiles": "Cc1cccc(NC(=O)N2CCC[C@@H](c3ccccc3Cl)C2)c1", "score": -0.9652429819107056, "best_so_far": 0.09763296693563461}
+{"call": 46581, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2sccc2c1", "score": -1.095464825630188, "best_so_far": 0.09763296693563461}
+{"call": 46582, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8633713722229004, "best_so_far": 0.09763296693563461}
+{"call": 46583, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0388127565383911, "best_so_far": 0.09763296693563461}
+{"call": 46584, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0778120756149292, "best_so_far": 0.09763296693563461}
+{"call": 46585, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)C1", "score": -1.0613367557525635, "best_so_far": 0.09763296693563461}
+{"call": 46586, "smiles": "O=C(Nc1ccc(Cl)cn1)c1ccc(N2CCCC2=O)cc1", "score": -0.9769307374954224, "best_so_far": 0.09763296693563461}
+{"call": 46587, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.2234878540039062, "best_so_far": 0.09763296693563461}
+{"call": 46588, "smiles": "Cn1ncc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)n1", "score": -0.9683287739753723, "best_so_far": 0.09763296693563461}
+{"call": 46589, "smiles": "C[C@H]1CCCN(C(=O)NCc2ccc3c(c2)OCCO3)C1", "score": -1.3160386085510254, "best_so_far": 0.09763296693563461}
+{"call": 46590, "smiles": "C[C@H]1CN(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)CCCO1", "score": -1.4879605770111084, "best_so_far": 0.09763296693563461}
+{"call": 46591, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0224741697311401, "best_so_far": 0.09763296693563461}
+{"call": 46592, "smiles": "O=C(Cc1ccccc1)N[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.4359210729599, "best_so_far": 0.09763296693563461}
+{"call": 46593, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.5074937343597412, "best_so_far": 0.09763296693563461}
+{"call": 46594, "smiles": "C[NH+]1CCCN(C(=O)N[C@H]2CCC[C@@H](c3ccccc3)C2)CC1", "score": -1.319252848625183, "best_so_far": 0.09763296693563461}
+{"call": 46595, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(Cl)c1", "score": -1.0783367156982422, "best_so_far": 0.09763296693563461}
+{"call": 46596, "smiles": "O=C(NC1CC(F)(F)C1)N1CCC(c2ccccc2)CC1", "score": -1.2045998573303223, "best_so_far": 0.09763296693563461}
+{"call": 46597, "smiles": "Cc1ccc(NC(=O)C2(c3ccccc3)CCC2)cc1C", "score": -1.3536968231201172, "best_so_far": 0.09763296693563461}
+{"call": 46598, "smiles": "O=C(COCc1ccccc1)N1CCC2(CCCC2)CC1", "score": -1.6085734367370605, "best_so_far": 0.09763296693563461}
+{"call": 46599, "smiles": "O=CNCc1ccccc1", "score": -2.014540195465088, "best_so_far": 0.09763296693563461}
+{"call": 46600, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Br)cc1", "score": -1.1602545976638794, "best_so_far": 0.09763296693563461}
+{"call": 46601, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cc2ccccn2n1", "score": -0.9255242943763733, "best_so_far": 0.09763296693563461}
+{"call": 46602, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2124990224838257, "best_so_far": 0.09763296693563461}
+{"call": 46603, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2cccc(Br)c2)cn1", "score": -1.1938667297363281, "best_so_far": 0.09763296693563461}
+{"call": 46604, "smiles": "O=C(c1occc1-c1nn[n-]n1)N1CCC[C@H](c2cccs2)C1", "score": -0.8240591883659363, "best_so_far": 0.09763296693563461}
+{"call": 46605, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1cccs1)N1CCc2ccccc2C1", "score": -0.9752864837646484, "best_so_far": 0.09763296693563461}
+{"call": 46606, "smiles": "O=C(c1ncoc1-c1cccs1)N1CCC(c2cccs2)CC1", "score": -1.0482257604599, "best_so_far": 0.09763296693563461}
+{"call": 46607, "smiles": "O=C(c1cc[nH]c1-c1cccs1)N1CCC(c2nn[n-]n2)CC1", "score": -0.7414742708206177, "best_so_far": 0.09763296693563461}
+{"call": 46608, "smiles": "CC1(C)C[C@H](NC(=O)c2conc2-c2cccs2)CCO1", "score": -1.3916081190109253, "best_so_far": 0.09763296693563461}
+{"call": 46609, "smiles": "O=C(c1cn[nH]c1-c1cccs1)N1CCC(c2nn[n-]n2)CC1", "score": -0.6513785123825073, "best_so_far": 0.09763296693563461}
+{"call": 46610, "smiles": "O=C(c1ccco1)N1CCC(c2nonc2-c2cccs2)CC1", "score": -1.102676272392273, "best_so_far": 0.09763296693563461}
+{"call": 46611, "smiles": "O=C(c1cccnc1N1CCCC1)N1CCC[C@H]1c1cccs1", "score": -0.9028997421264648, "best_so_far": 0.09763296693563461}
+{"call": 46612, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Br)cc1O", "score": -0.8503483533859253, "best_so_far": 0.09763296693563461}
+{"call": 46613, "smiles": "O=C(N[C@@H]1CC(=O)N(C2CCCCC2)C1)c1cccc(F)c1", "score": -1.1105823516845703, "best_so_far": 0.09763296693563461}
+{"call": 46614, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1cc[nH]c1C1CCCCC1", "score": -0.992989182472229, "best_so_far": 0.09763296693563461}
+{"call": 46615, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8028506636619568, "best_so_far": 0.09763296693563461}
+{"call": 46616, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "score": -0.6669039130210876, "best_so_far": 0.09763296693563461}
+{"call": 46617, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.0694446563720703, "best_so_far": 0.09763296693563461}
+{"call": 46618, "smiles": "C[C@H]1CC[C@H](C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)C1", "score": -1.183692216873169, "best_so_far": 0.09763296693563461}
+{"call": 46619, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)N2CC[NH+](C)CC2)cc1", "score": -1.5230684280395508, "best_so_far": 0.09763296693563461}
+{"call": 46620, "smiles": "O=C(NC[C@H](O)C1CCCCC1)Nc1ccccc1F", "score": -1.5471620559692383, "best_so_far": 0.09763296693563461}
+{"call": 46621, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)C1CCCCC1", "score": -1.0433385372161865, "best_so_far": 0.09763296693563461}
+{"call": 46622, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(C2CCCCC2)cc1", "score": -1.1077134609222412, "best_so_far": 0.09763296693563461}
+{"call": 46623, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8014763593673706, "best_so_far": 0.09763296693563461}
+{"call": 46624, "smiles": "Cc1cc(CNC(=O)c2ccc3occc3c2)ccc1F", "score": -1.0931508541107178, "best_so_far": 0.09763296693563461}
+{"call": 46625, "smiles": "O=C(NCc1ccc(Br)c(F)c1)c1ccc2[nH]ncc2c1", "score": -0.8069594502449036, "best_so_far": 0.09763296693563461}
+{"call": 46626, "smiles": "O=C(NC[C@H](O)c1ccc(F)c(Cl)c1)c1ccc(F)cc1", "score": -0.9585610628128052, "best_so_far": 0.09763296693563461}
+{"call": 46627, "smiles": "Cc1ccc(CNC(=O)c2cc3ccccc3o2)cc1Cl", "score": -1.0650479793548584, "best_so_far": 0.09763296693563461}
+{"call": 46628, "smiles": "O=C(c1scnc1-c1cccs1)N1CCC(c2ncc[nH]2)CC1", "score": -0.7785828709602356, "best_so_far": 0.09763296693563461}
+{"call": 46629, "smiles": "O=C(c1scnc1-c1cccs1)N1CCC(n2cncn2)CC1", "score": -0.7618825435638428, "best_so_far": 0.09763296693563461}
+{"call": 46630, "smiles": "O=C(c1scnc1-c1cccs1)N1CCC[C@H](c2nn[n-]n2)C1", "score": -0.5653725266456604, "best_so_far": 0.09763296693563461}
+{"call": 46631, "smiles": "CCCC[NH+]1CCN(C(=O)c2cnoc2-c2cccs2)C[C@H]1C", "score": -1.0705862045288086, "best_so_far": 0.09763296693563461}
+{"call": 46632, "smiles": "CC1(C)C[C@@H](NC(=O)c2sccc2-c2nn[n-]n2)CCO1", "score": -1.0533252954483032, "best_so_far": 0.09763296693563461}
+{"call": 46633, "smiles": "CC1(C)CN(C(=O)N[C@H]2CCC[C@@H]2c2cccs2)CCO1", "score": -1.3838704824447632, "best_so_far": 0.09763296693563461}
+{"call": 46634, "smiles": "CC1(C)CN(C(=O)Nc2ccc(-c3nn[n-]n3)s2)CCO1", "score": -1.0541305541992188, "best_so_far": 0.09763296693563461}
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+{"call": 46755, "smiles": "CC1CCN(c2ccc(NC=O)cc2)C1", "score": -1.723201870918274, "best_so_far": 0.09763296693563461}
+{"call": 46756, "smiles": "Cc1nc(-c2ccc(C(N)=O)cc2)no1", "score": -1.5748869180679321, "best_so_far": 0.09763296693563461}
+{"call": 46757, "smiles": "NC(=O)c1ccccc1", "score": -1.9995478391647339, "best_so_far": 0.09763296693563461}
+{"call": 46758, "smiles": "C[NH+]1CCN(c2ccc(C(N)=O)cc2)CC1", "score": -1.6218935251235962, "best_so_far": 0.09763296693563461}
+{"call": 46759, "smiles": "C[NH+]1CCN(c2ccc(C(N)=O)cc2)CC1", "score": -1.621891736984253, "best_so_far": 0.09763296693563461}
+{"call": 46760, "smiles": "CCC(=O)NC1=CC(c2ccccc2)=N1", "score": -1.7415494918823242, "best_so_far": 0.09763296693563461}
+{"call": 46761, "smiles": "NC(=O)CCc1nc(-c2ccccc2)no1", "score": -1.726978063583374, "best_so_far": 0.09763296693563461}
+{"call": 46762, "smiles": "CCC(=O)NC1CC(c2ccccc2)C1", "score": -1.743470549583435, "best_so_far": 0.09763296693563461}
+{"call": 46763, "smiles": "CCC(=O)NC1CC[C@@H]1c1ccccc1", "score": -1.729086995124817, "best_so_far": 0.09763296693563461}
+{"call": 46764, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCC3)CC1", "score": -0.7754300832748413, "best_so_far": 0.09763296693563461}
+{"call": 46765, "smiles": "CC(C)(C)C(=O)N1CCN(C=O)CC1", "score": -1.7217307090759277, "best_so_far": 0.09763296693563461}
+{"call": 46766, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCC3)CC1", "score": -0.8036949634552002, "best_so_far": 0.09763296693563461}
+{"call": 46767, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2cccc(CCCN)c2)CC1", "score": -0.9552288055419922, "best_so_far": 0.09763296693563461}
+{"call": 46768, "smiles": "O=C(c1ccc(C2=NC(c3ccccc3)=N2)cc1)N1CCCC1", "score": -1.1213772296905518, "best_so_far": 0.09763296693563461}
+{"call": 46769, "smiles": "O=Cc1ccccc1", "score": -2.0878279209136963, "best_so_far": 0.09763296693563461}
+{"call": 46770, "smiles": "CC1CN(C(=O)c2ccccc2)C[C@H]1C", "score": -1.6727731227874756, "best_so_far": 0.09763296693563461}
+{"call": 46771, "smiles": "CC1(C)CN(C(=O)c2ccc(Oc3ccccc3)cc2)C1", "score": -1.529946208000183, "best_so_far": 0.09763296693563461}
+{"call": 46772, "smiles": "NC(=O)C1CCNCC1", "score": -1.9497815370559692, "best_so_far": 0.09763296693563461}
+{"call": 46773, "smiles": "O=CNC1CCNCC1", "score": -2.01452374458313, "best_so_far": 0.09763296693563461}
+{"call": 46774, "smiles": "O=CNC1CCNCC1", "score": -2.0135912895202637, "best_so_far": 0.09763296693563461}
+{"call": 46775, "smiles": "O=CNC1CCNCC1", "score": -2.0029730796813965, "best_so_far": 0.09763296693563461}
+{"call": 46776, "smiles": "CC1(C)CN(c2ccc(NC(=O)c3ccccc3)cc2)C1", "score": -1.5068514347076416, "best_so_far": 0.09763296693563461}
+{"call": 46777, "smiles": "CC1(C)CN(c2ccc(NC(=O)c3ccccc3)cc2)C1", "score": -1.5067886114120483, "best_so_far": 0.09763296693563461}
+{"call": 46778, "smiles": "CC1(C)CN(c2ccc(NC(=O)c3ccccc3)cc2)C1", "score": -1.4675747156143188, "best_so_far": 0.09763296693563461}
+{"call": 46779, "smiles": "CC1(C)CN(c2ccc(NC(=O)c3ccccc3)cc2)C1", "score": -1.5068509578704834, "best_so_far": 0.09763296693563461}
+{"call": 46780, "smiles": "CC1CC[NH+]([C@H](C)C(N)=O)CC1", "score": -1.7569334506988525, "best_so_far": 0.09763296693563461}
+{"call": 46781, "smiles": "C[C@H](C(N)=O)[NH+]1CCC(c2ccccc2)CC1", "score": -1.5767852067947388, "best_so_far": 0.09763296693563461}
+{"call": 46782, "smiles": "CCC(=O)Nc1nc(-c2ccccc2)cs1", "score": -1.6792398691177368, "best_so_far": 0.09763296693563461}
+{"call": 46783, "smiles": "CCC(=O)Nc1nnc(-c2ccccc2)s1", "score": -1.6410720348358154, "best_so_far": 0.09763296693563461}
+{"call": 46784, "smiles": "O=C(c1ccccc1)N1CCC(c2ccccc2)C1", "score": -1.5926069021224976, "best_so_far": 0.09763296693563461}
+{"call": 46785, "smiles": "O=C(c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.560462236404419, "best_so_far": 0.09763296693563461}
+{"call": 46786, "smiles": "O=C(c1ccccc1)N1CCC(c2ccccc2)C1", "score": -1.5922538042068481, "best_so_far": 0.09763296693563461}
+{"call": 46787, "smiles": "O=C(c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.560464859008789, "best_so_far": 0.09763296693563461}
+{"call": 46788, "smiles": "Cc1nc(-c2ccc(C(N)=O)cc2)no1", "score": -1.5742989778518677, "best_so_far": 0.09763296693563461}
+{"call": 46789, "smiles": "CC1=NC(c2ccc(C(N)=O)cc2)=N1", "score": -1.5696114301681519, "best_so_far": 0.09763296693563461}
+{"call": 46790, "smiles": "Cc1nc(-c2ccc(C(=O)NC3CCC(C)C3)cc2)n[nH]1", "score": -1.0284595489501953, "best_so_far": 0.09763296693563461}
+{"call": 46791, "smiles": "CC1=NC(c2ccc(C(N)=O)cc2)=N1", "score": -1.5694351196289062, "best_so_far": 0.09763296693563461}
+{"call": 46792, "smiles": "CC(C)CCC(=O)N1CCN(C(N)=O)CC1", "score": -1.5562671422958374, "best_so_far": 0.09763296693563461}
+{"call": 46793, "smiles": "CC(C)CCC(=O)N1CCN(C(N)=O)CC1", "score": -1.594260811805725, "best_so_far": 0.09763296693563461}
+{"call": 46794, "smiles": "CC(C)CCC(=O)N1CCN(C(N)=O)CC1", "score": -1.5891543626785278, "best_so_far": 0.09763296693563461}
+{"call": 46795, "smiles": "CC(C)CCC(=O)N1CCN(C(N)=O)CC1", "score": -1.5756428241729736, "best_so_far": 0.09763296693563461}
+{"call": 46796, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccn3)cc2)c(F)c1", "score": -1.109439730644226, "best_so_far": 0.09763296693563461}
+{"call": 46797, "smiles": "O=C(Cc1cn2ccccc2[nH+]1)NCc1ccc(Cl)cc1", "score": -1.3477907180786133, "best_so_far": 0.09763296693563461}
+{"call": 46798, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2904253005981445, "best_so_far": 0.09763296693563461}
+{"call": 46799, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0693014860153198, "best_so_far": 0.09763296693563461}
+{"call": 46800, "smiles": "C[NH+]1CCCC[C@@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1", "score": -1.3877241611480713, "best_so_far": 0.09763296693563461}
+{"call": 46801, "smiles": "O=C(c1cccs1)[C@H]1CCCN(C(=O)c2ccc(O)cc2)C1", "score": -1.13834547996521, "best_so_far": 0.09763296693563461}
+{"call": 46802, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1076605319976807, "best_so_far": 0.09763296693563461}
+{"call": 46803, "smiles": "CC(C)(C)CCC(=O)NCc1ccc(-c2nn[n-]n2)cc1", "score": -1.192121982574463, "best_so_far": 0.09763296693563461}
+{"call": 46804, "smiles": "Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)N1CCCC[C@H]1CO", "score": -0.6684335470199585, "best_so_far": 0.09763296693563461}
+{"call": 46805, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1", "score": -1.3532016277313232, "best_so_far": 0.09763296693563461}
+{"call": 46806, "smiles": "Cc1ccc(C(=O)N2CCN([C@H](C)c3ccccc3)CC2)cc1", "score": -1.1567810773849487, "best_so_far": 0.09763296693563461}
+{"call": 46807, "smiles": "CC[NH+]1CCC[C@H](C(=O)N2CCOC[C@H]2c2ccc(C)cc2)C1", "score": -1.1575934886932373, "best_so_far": 0.09763296693563461}
+{"call": 46808, "smiles": "COCc1ccc(C[NH+]2CCO[C@]3(CCO[C@@H](C)C3)C2)cc1", "score": -1.573047161102295, "best_so_far": 0.09763296693563461}
+{"call": 46809, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1441423892974854, "best_so_far": 0.09763296693563461}
+{"call": 46810, "smiles": "C[C@H](NC(=O)[C@@H]1CCCC(=O)C1)c1ccc(F)c(Br)c1", "score": -0.8572498559951782, "best_so_far": 0.09763296693563461}
+{"call": 46811, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8878784775733948, "best_so_far": 0.09763296693563461}
+{"call": 46812, "smiles": "OC(=Nc1sccc1OCc1ccccc1)Nc1ccccc1", "score": -1.494071125984192, "best_so_far": 0.09763296693563461}
+{"call": 46813, "smiles": "Cc1ccccc1CC(=O)NC1CCN(c2ccccc2)CC1", "score": -1.33317232131958, "best_so_far": 0.09763296693563461}
+{"call": 46814, "smiles": "O=C(Cc1ccccc1Cl)N1CC[NH+](C[C@H]2CCCOC2)CC1", "score": -1.2249414920806885, "best_so_far": 0.09763296693563461}
+{"call": 46815, "smiles": "CC(CN=C(O)C1CCCN(Cc2ccc(F)cc2)C1)c1ccccc1", "score": -1.0173351764678955, "best_so_far": 0.09763296693563461}
+{"call": 46816, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4ccccc34)CC2)cc1", "score": -0.620913565158844, "best_so_far": 0.09763296693563461}
+{"call": 46817, "smiles": "Oc1cc(NCc2ccc(Cl)cc2)nc(-c2ccccc2)n1", "score": -1.0322837829589844, "best_so_far": 0.09763296693563461}
+{"call": 46818, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.1595176458358765, "best_so_far": 0.09763296693563461}
+{"call": 46819, "smiles": "Cc1ccc(-n2nccc2C(=O)Nc2ccc(C)s2)cc1", "score": -1.068432092666626, "best_so_far": 0.09763296693563461}
+{"call": 46820, "smiles": "Cc1nc(C(=O)NCCCc2ccc(F)cc2)ccc1N", "score": -1.0317890644073486, "best_so_far": 0.09763296693563461}
+{"call": 46821, "smiles": "Clc1ccc(C[NH2+]C2CCN(c3ccc(Br)cn3)CC2)cc1", "score": -0.8472990393638611, "best_so_far": 0.09763296693563461}
+{"call": 46822, "smiles": "Clc1ccc(C[NH2+][C@H]2CCO[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.1460331678390503, "best_so_far": 0.09763296693563461}
+{"call": 46823, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1728942394256592, "best_so_far": 0.09763296693563461}
+{"call": 46824, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(N4CCCC4)cc3)CC2)cc1", "score": -1.3541994094848633, "best_so_far": 0.09763296693563461}
+{"call": 46825, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)C1", "score": -1.0451533794403076, "best_so_far": 0.09763296693563461}
+{"call": 46826, "smiles": "C[C@@H](NC(=O)c1ccc2c(c1)CCC2)c1ccc(Cl)cc1", "score": -0.9477857947349548, "best_so_far": 0.09763296693563461}
+{"call": 46827, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9603620767593384, "best_so_far": 0.09763296693563461}
+{"call": 46828, "smiles": "O=C(NC1CCOCC1)N1CCC[C@@H](c2ccc(F)cc2F)C1", "score": -1.0231205224990845, "best_so_far": 0.09763296693563461}
+{"call": 46829, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.8519255518913269, "best_so_far": 0.09763296693563461}
+{"call": 46830, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.3322696685791016, "best_so_far": 0.09763296693563461}
+{"call": 46831, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1169312000274658, "best_so_far": 0.09763296693563461}
+{"call": 46832, "smiles": "C[C@H]1C[NH2+]CCN(C(=O)N[C@H]2CCC[C@@H](c3ccccc3)C2)C1", "score": -1.2698948383331299, "best_so_far": 0.09763296693563461}
+{"call": 46833, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(Br)nc1", "score": -0.8161409497261047, "best_so_far": 0.09763296693563461}
+{"call": 46834, "smiles": "O=C(Nc1ccccc1Cl)N1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -0.9650115966796875, "best_so_far": 0.09763296693563461}
+{"call": 46835, "smiles": "NC(=O)c1ccc(C(=O)N[C@H]2CCc3ccccc3C2)cc1", "score": -1.0718621015548706, "best_so_far": 0.09763296693563461}
+{"call": 46836, "smiles": "CC1CCN(c2ccc(OCc3ccc(F)cc3)cc2)CC1", "score": -1.2175498008728027, "best_so_far": 0.09763296693563461}
+{"call": 46837, "smiles": "Oc1ccc(CNc2ccc(-c3cccc(F)c3)cc2)cc1", "score": -1.4873358011245728, "best_so_far": 0.09763296693563461}
+{"call": 46838, "smiles": "CC(C)CC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.3074169158935547, "best_so_far": 0.09763296693563461}
+{"call": 46839, "smiles": "Nc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3962061405181885, "best_so_far": 0.09763296693563461}
+{"call": 46840, "smiles": "C[C@@H](c1ccc(F)cc1F)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.7868793606758118, "best_so_far": 0.09763296693563461}
+{"call": 46841, "smiles": "Cc1nc([C@H](C)[NH2+]C2CCC(c3ccc(Br)cc3)CC2)no1", "score": -0.8360769748687744, "best_so_far": 0.09763296693563461}
+{"call": 46842, "smiles": "Cc1ccc([C@H](C)NC(=O)N2CCC3(CCO3)CC2)cn1", "score": -1.3254547119140625, "best_so_far": 0.09763296693563461}
+{"call": 46843, "smiles": "C[C@H](NC(=O)[C@@H](C)N1CCCCC1)c1ccc(F)c(Br)c1", "score": -0.7702574133872986, "best_so_far": 0.09763296693563461}
+{"call": 46844, "smiles": "C[C@@H]1CCCN(C(=O)CNC(=O)c2cccc(F)c2)C1", "score": -1.2987992763519287, "best_so_far": 0.09763296693563461}
+{"call": 46845, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(C(=O)[O-])cc2)C[C@H](C)O1", "score": -1.4507542848587036, "best_so_far": 0.09763296693563461}
+{"call": 46846, "smiles": "Cn1cc(C(=O)NC2CCCC2)c(-c2ccc(Br)cc2)n1", "score": -0.9598221182823181, "best_so_far": 0.09763296693563461}
+{"call": 46847, "smiles": "O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)CCO2", "score": -1.2080050706863403, "best_so_far": 0.09763296693563461}
+{"call": 46848, "smiles": "COc1ccc(O[C@H](C)C(=O)N2CC[NH+](C)CC2)cc1C", "score": -1.271422266960144, "best_so_far": 0.09763296693563461}
+{"call": 46849, "smiles": "COc1ccc(NC(=O)Cc2ccc(F)c(F)c2)c(Cl)c1", "score": -0.8912724852561951, "best_so_far": 0.09763296693563461}
+{"call": 46850, "smiles": "CN(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(Cl)cc1", "score": -1.1678448915481567, "best_so_far": 0.09763296693563461}
+{"call": 46851, "smiles": "Cc1cc(C(=O)Nc2ccc(C(C)C)cc2)c(O)cc1O", "score": -0.9986069798469543, "best_so_far": 0.09763296693563461}
+{"call": 46852, "smiles": "C[C@@H]1COCCN(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)C1", "score": -1.4844294786453247, "best_so_far": 0.09763296693563461}
+{"call": 46853, "smiles": "O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)OCO2", "score": -1.3298285007476807, "best_so_far": 0.09763296693563461}
+{"call": 46854, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.013385534286499, "best_so_far": 0.09763296693563461}
+{"call": 46855, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2F)C1)c1ccccc1", "score": -1.0105212926864624, "best_so_far": 0.09763296693563461}
+{"call": 46856, "smiles": "Cc1nc(CC(=O)N2CC[C@@H](Cc3ccccc3)C2)cs1", "score": -1.441393256187439, "best_so_far": 0.09763296693563461}
+{"call": 46857, "smiles": "CC(C)(O)C(=O)N[C@@H](Cc1ccccc1)c1ccccc1", "score": -1.6387250423431396, "best_so_far": 0.09763296693563461}
+{"call": 46858, "smiles": "C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.07533860206604, "best_so_far": 0.09763296693563461}
+{"call": 46859, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)C2=O)cc1", "score": -1.5267977714538574, "best_so_far": 0.09763296693563461}
+{"call": 46860, "smiles": "C[C@H](NC(=O)C(=O)N1CCCCC1)c1nc2ccccc2o1", "score": -1.137191891670227, "best_so_far": 0.09763296693563461}
+{"call": 46861, "smiles": "C[C@H](NC(=O)CCC(=O)N1CCCCC1)c1ccc(I)cc1", "score": -1.2770634889602661, "best_so_far": 0.09763296693563461}
+{"call": 46862, "smiles": "C[C@H](NC(=O)C(=O)N1CCCCC1)c1nc2ccccc2[nH]1", "score": -1.0026756525039673, "best_so_far": 0.09763296693563461}
+{"call": 46863, "smiles": "C[C@H](NC(=O)C(=O)N1CCCCC1)c1cc2ccccc2[nH]1", "score": -1.2479296922683716, "best_so_far": 0.09763296693563461}
+{"call": 46864, "smiles": "C[C@@H](c1ccc(F)cc1Br)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.6252177953720093, "best_so_far": 0.09763296693563461}
+{"call": 46865, "smiles": "C[C@@H](c1ccc(F)cc1F)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.7044103741645813, "best_so_far": 0.09763296693563461}
+{"call": 46866, "smiles": "C[C@@H](c1ccc(Br)cc1F)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.6660184860229492, "best_so_far": 0.09763296693563461}
+{"call": 46867, "smiles": "C[C@@H](c1ccc(F)cc1F)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.7193042039871216, "best_so_far": 0.09763296693563461}
+{"call": 46868, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0941362380981445, "best_so_far": 0.09763296693563461}
+{"call": 46869, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0656503438949585, "best_so_far": 0.09763296693563461}
+{"call": 46870, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)C1", "score": -1.1216620206832886, "best_so_far": 0.09763296693563461}
+{"call": 46871, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0134000778198242, "best_so_far": 0.09763296693563461}
+{"call": 46872, "smiles": "Cc1nsc(NC2CCC([C@@H](C)c3ccc(F)cc3)CC2)n1", "score": -0.7316427826881409, "best_so_far": 0.09763296693563461}
+{"call": 46873, "smiles": "C[C@@H](c1ccccc1)C1CC[NH+](CC(=O)N2CCCCC2)CC1", "score": -1.483123779296875, "best_so_far": 0.09763296693563461}
+{"call": 46874, "smiles": "C[C@@H](c1ccc(F)cc1)[NH+](C)C[NH+]1CCC(C(=O)[O-])CC1", "score": -1.2610472440719604, "best_so_far": 0.09763296693563461}
+{"call": 46875, "smiles": "Cc1csc(NC2CCC([C@@H](C)c3ccc(Cl)cc3)CC2)n1", "score": -0.7414410710334778, "best_so_far": 0.09763296693563461}
+{"call": 46876, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6178469657897949, "best_so_far": 0.09763296693563461}
+{"call": 46877, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.0186264514923096, "best_so_far": 0.09763296693563461}
+{"call": 46878, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940485119819641, "best_so_far": 0.09763296693563461}
+{"call": 46879, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1076545715332031, "best_so_far": 0.09763296693563461}
+{"call": 46880, "smiles": "CC[C@H]1CCCN1C(=O)C(=O)Nc1ccc(F)c(I)c1", "score": -0.8011822700500488, "best_so_far": 0.09763296693563461}
+{"call": 46881, "smiles": "COc1ccc(NC(=O)Cc2ccc(Cl)c(Br)c2)c(F)c1", "score": -0.7725430727005005, "best_so_far": 0.09763296693563461}
+{"call": 46882, "smiles": "CC[C@H]1CCCN1C(=O)C(=O)Nc1ccc(F)c(F)c1", "score": -0.9431724548339844, "best_so_far": 0.09763296693563461}
+{"call": 46883, "smiles": "CC[C@@H]1CCCN1C(=O)C(=O)Nc1ccc(F)c(Br)c1", "score": -0.8385472893714905, "best_so_far": 0.09763296693563461}
+{"call": 46884, "smiles": "Cn1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n1", "score": -1.2623872756958008, "best_so_far": 0.09763296693563461}
+{"call": 46885, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1ccc2[nH]ccc2c1", "score": -1.1452938318252563, "best_so_far": 0.09763296693563461}
+{"call": 46886, "smiles": "Cn1cc(C(=O)NC2(c3ccc(F)cc3)CCCC2)cn1", "score": -1.2349164485931396, "best_so_far": 0.09763296693563461}
+{"call": 46887, "smiles": "Cc1cc(C(=O)NC2(c3ccc(F)cc3)CCCC2)no1", "score": -1.436258316040039, "best_so_far": 0.09763296693563461}
+{"call": 46888, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.8960590958595276, "best_so_far": 0.09763296693563461}
+{"call": 46889, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.911090075969696, "best_so_far": 0.09763296693563461}
+{"call": 46890, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9924294352531433, "best_so_far": 0.09763296693563461}
+{"call": 46891, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9318259954452515, "best_so_far": 0.09763296693563461}
+{"call": 46892, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3913918435573578, "best_so_far": 0.09763296693563461}
+{"call": 46893, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608340859413147, "best_so_far": 0.09763296693563461}
+{"call": 46894, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4923744797706604, "best_so_far": 0.09763296693563461}
+{"call": 46895, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940695524215698, "best_so_far": 0.09763296693563461}
+{"call": 46896, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39220237731933594, "best_so_far": 0.09763296693563461}
+{"call": 46897, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.4836839437484741, "best_so_far": 0.09763296693563461}
+{"call": 46898, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3982706069946289, "best_so_far": 0.09763296693563461}
+{"call": 46899, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5208894610404968, "best_so_far": 0.09763296693563461}
+{"call": 46900, "smiles": "C[C@@H](c1ccc(Cl)cc1F)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.6101219654083252, "best_so_far": 0.09763296693563461}
+{"call": 46901, "smiles": "C[C@@H](c1ccc(F)cc1F)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.7294896841049194, "best_so_far": 0.09763296693563461}
+{"call": 46902, "smiles": "Cc1ccc([C@H](C)[NH+]2CCC(C(=O)N3CCCC3)CC2)c(F)c1", "score": -0.800922691822052, "best_so_far": 0.09763296693563461}
+{"call": 46903, "smiles": "C[C@@H](c1ccc(F)cc1Cl)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.5962142944335938, "best_so_far": 0.09763296693563461}
+{"call": 46904, "smiles": "C[C@@H](c1ccc(F)cc1F)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.7204565405845642, "best_so_far": 0.09763296693563461}
+{"call": 46905, "smiles": "C[C@@H](c1ccc(F)cc1F)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.8042073249816895, "best_so_far": 0.09763296693563461}
+{"call": 46906, "smiles": "Cc1ccc([C@H](C)[NH+]2CCC(C(=O)N3CCCC3)CC2)c(C)c1", "score": -0.8781538605690002, "best_so_far": 0.09763296693563461}
+{"call": 46907, "smiles": "C[C@@H](c1ccc(F)cc1Cl)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.611645519733429, "best_so_far": 0.09763296693563461}
+{"call": 46908, "smiles": "C[C@@H](c1ccc(F)cc1F)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.7893834114074707, "best_so_far": 0.09763296693563461}
+{"call": 46909, "smiles": "C[C@@H](c1ccc(Cl)cc1Cl)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.5507231950759888, "best_so_far": 0.09763296693563461}
+{"call": 46910, "smiles": "Cc1cc(F)ccc1[C@H](C)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.7772288918495178, "best_so_far": 0.09763296693563461}
+{"call": 46911, "smiles": "C[C@@H](c1ccc(F)cc1F)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.8267713785171509, "best_so_far": 0.09763296693563461}
+{"call": 46912, "smiles": "C[C@@H](c1ccc(F)cc1F)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.7840519547462463, "best_so_far": 0.09763296693563461}
+{"call": 46913, "smiles": "C[C@@H](c1ccc(F)cc1F)N1CCC(C(=O)N2CCCC2)CC1", "score": -0.7092998623847961, "best_so_far": 0.09763296693563461}
+{"call": 46914, "smiles": "C[C@@H](c1ccc(F)cc1F)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.7401053309440613, "best_so_far": 0.09763296693563461}
+{"call": 46915, "smiles": "C[C@@H](c1ccc(F)cc1Cl)[NH+]1CCC(C(=O)N2CCCC2)CC1", "score": -0.6294705867767334, "best_so_far": 0.09763296693563461}
+{"call": 46916, "smiles": "Cc1noc(CC2CCC([C@@H](C)c3ccc(F)cc3)CC2)n1", "score": -0.9171299338340759, "best_so_far": 0.09763296693563461}
+{"call": 46917, "smiles": "C[C@@H](c1ccc(Cl)cc1)C1CCC(Nc2cnn(C)c2)CC1", "score": -0.9164173007011414, "best_so_far": 0.09763296693563461}
+{"call": 46918, "smiles": "Cc1nc(CC2CCC([C@@H](C)c3ccc(Cl)cc3)CC2)no1", "score": -0.9454542994499207, "best_so_far": 0.09763296693563461}
+{"call": 46919, "smiles": "Cc1nsc(NC2CCC([C@@H](C)c3ccc(F)cc3)CC2)n1", "score": -0.6469084024429321, "best_so_far": 0.09763296693563461}
+{"call": 46920, "smiles": "Cc1csc(NC2CCC([C@@H](C)c3ccc(Cl)cc3)CC2)n1", "score": -0.7457984089851379, "best_so_far": 0.09763296693563461}
+{"call": 46921, "smiles": "Cc1nnc(NC2CCC([C@@H](C)c3ccc(Cl)cc3)CC2)s1", "score": -0.577514111995697, "best_so_far": 0.09763296693563461}
+{"call": 46922, "smiles": "Cc1ccc([C@H](C)C2CCC(Nc3nc(C)cs3)CC2)cc1", "score": -0.9664720296859741, "best_so_far": 0.09763296693563461}
+{"call": 46923, "smiles": "Cc1nsc(OC2CCC([C@@H](C)c3ccc(F)cc3)CC2)n1", "score": -0.824725866317749, "best_so_far": 0.09763296693563461}
+{"call": 46924, "smiles": "O=C(NCc1ccccn1)c1ccccc1", "score": -1.737912893295288, "best_so_far": 0.09763296693563461}
+{"call": 46925, "smiles": "O=C(Nc1cccc(-c2ccccc2)c1)c1ccc2c(c1)C2", "score": -1.230685830116272, "best_so_far": 0.09763296693563461}
+{"call": 46926, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
+{"call": 46927, "smiles": "O=C(Cc1ccccc1)NC1CCNCC1", "score": -1.7521090507507324, "best_so_far": 0.09763296693563461}
+{"call": 46928, "smiles": "O=CNCc1ccnc(N2CCCCC2)c1", "score": -1.709255337715149, "best_so_far": 0.09763296693563461}
+{"call": 46929, "smiles": "COc1ccc(N)cc1", "score": -1.985982060432434, "best_so_far": 0.09763296693563461}
+{"call": 46930, "smiles": "C[C@@H](Cc1ccccc1)C1CCN(C=O)C1", "score": -1.7248265743255615, "best_so_far": 0.09763296693563461}
+{"call": 46931, "smiles": "NC(=O)C1CCNCC1", "score": -1.9391753673553467, "best_so_far": 0.09763296693563461}
+{"call": 46932, "smiles": "CC1CN(c2ccccc2)C1=O", "score": -1.8218239545822144, "best_so_far": 0.09763296693563461}
+{"call": 46933, "smiles": "C1CCCC1", "score": -2.2315585613250732, "best_so_far": 0.09763296693563461}
+{"call": 46934, "smiles": "CN1CC[NH+](C)CC1", "score": -2.012083053588867, "best_so_far": 0.09763296693563461}
+{"call": 46935, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.7860958576202393, "best_so_far": 0.09763296693563461}
+{"call": 46936, "smiles": "CC1[C@H](C)CN1C(=O)C(=O)NCc1ccc(F)cc1", "score": -1.173709750175476, "best_so_far": 0.09763296693563461}
+{"call": 46937, "smiles": "O=CNC1CCN(c2ccc(F)cc2)CC1", "score": -1.652843713760376, "best_so_far": 0.09763296693563461}
+{"call": 46938, "smiles": "NC(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -1.6777304410934448, "best_so_far": 0.09763296693563461}
+{"call": 46939, "smiles": "O=CN1CCN(Cc2ccc(F)cc2)CC1", "score": -1.7374109029769897, "best_so_far": 0.09763296693563461}
+{"call": 46940, "smiles": "COc1ccccc1N1CCN(C=O)CC1", "score": -1.691875696182251, "best_so_far": 0.09763296693563461}
+{"call": 46941, "smiles": "O=C(Cc1ccccc1)NC1CCC(c2ccc(F)cc2)C1", "score": -1.3806865215301514, "best_so_far": 0.09763296693563461}
+{"call": 46942, "smiles": "O=C(NCC1=CC=C1)c1ccc(-c2nn[n-]n2)cc1", "score": -1.485906720161438, "best_so_far": 0.09763296693563461}
+{"call": 46943, "smiles": "NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.446526050567627, "best_so_far": 0.09763296693563461}
+{"call": 46944, "smiles": "C[C@H]1CN(C=O)CC[NH+]1Cc1ccccc1", "score": -1.714587926864624, "best_so_far": 0.09763296693563461}
+{"call": 46945, "smiles": "Cc1ccc(CN2CCN(C=O)CC2)cc1", "score": -1.719963550567627, "best_so_far": 0.09763296693563461}
+{"call": 46946, "smiles": "CNC(=O)N1CCC2(CCCC2)CC1", "score": -1.7814769744873047, "best_so_far": 0.09763296693563461}
+{"call": 46947, "smiles": "NC(=O)c1cccc(-c2ccc(F)cc2)c1", "score": -1.5837252140045166, "best_so_far": 0.09763296693563461}
+{"call": 46948, "smiles": "O=C(Nc1ccc2c(c1)C2)N1CCC[C@H](c2ccccc2)C1", "score": -1.1795579195022583, "best_so_far": 0.09763296693563461}
+{"call": 46949, "smiles": "NC(=O)N1CCCCC1", "score": -1.969687819480896, "best_so_far": 0.09763296693563461}
+{"call": 46950, "smiles": "CNC(=O)CC(C)C", "score": -2.023540735244751, "best_so_far": 0.09763296693563461}
+{"call": 46951, "smiles": "Fc1cccc(F)c1", "score": -1.9776817560195923, "best_so_far": 0.09763296693563461}
+{"call": 46952, "smiles": "O=C(NCc1cccs1)N1CCCC1", "score": -1.7716954946517944, "best_so_far": 0.09763296693563461}
+{"call": 46953, "smiles": "O=C(NC1CCNCC1)c1ccc(F)cc1", "score": -1.6889421939849854, "best_so_far": 0.09763296693563461}
+{"call": 46954, "smiles": "O=CNCc1ccc(-n2cccn2)cc1", "score": -1.764051914215088, "best_so_far": 0.09763296693563461}
+{"call": 46955, "smiles": "CNC(N)=O", "score": -2.1665756702423096, "best_so_far": 0.09763296693563461}
+{"call": 46956, "smiles": "CCC(=O)Nc1ccc(N2CCCC2)cc1", "score": -1.7072879076004028, "best_so_far": 0.09763296693563461}
+{"call": 46957, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)N1CCCCC1", "score": -1.5944522619247437, "best_so_far": 0.09763296693563461}
+{"call": 46958, "smiles": "CNCc1ccccc1", "score": -2.0373337268829346, "best_so_far": 0.09763296693563461}
+{"call": 46959, "smiles": "Fc1ccc(CC2CCNCC2)cc1", "score": -1.8044934272766113, "best_so_far": 0.09763296693563461}
+{"call": 46960, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 46961, "smiles": "CN1C(CN2CCN(c3ccccc3)CC2)=C1c1ccccc1", "score": -1.3475306034088135, "best_so_far": 0.09763296693563461}
+{"call": 46962, "smiles": "NC(=O)Cc1ccc2c(c1)OCO2", "score": -1.7823512554168701, "best_so_far": 0.09763296693563461}
+{"call": 46963, "smiles": "NC(=O)c1cccc(-c2ccccc2)c1", "score": -1.7230138778686523, "best_so_far": 0.09763296693563461}
+{"call": 46964, "smiles": "O=C(Nc1ccc(F)cc1)N1CCNCC1", "score": -1.6616911888122559, "best_so_far": 0.09763296693563461}
+{"call": 46965, "smiles": "Cc1ccc(-c2ccc(NC=O)cc2)cc1", "score": -1.6984834671020508, "best_so_far": 0.09763296693563461}
+{"call": 46966, "smiles": "CC1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)C1", "score": -1.5334328413009644, "best_so_far": 0.09763296693563461}
+{"call": 46967, "smiles": "O=CNc1ccc(CC(F)(F)F)cc1", "score": -1.7298812866210938, "best_so_far": 0.09763296693563461}
+{"call": 46968, "smiles": "O=CCOc1ccc(N2CCOCC2)cc1", "score": -1.7616864442825317, "best_so_far": 0.09763296693563461}
+{"call": 46969, "smiles": "COc1ccc(CN2CCNCC2)cc1", "score": -1.7669998407363892, "best_so_far": 0.09763296693563461}
+{"call": 46970, "smiles": "O=CNc1ccc(N2CCC2=O)cc1", "score": -1.7659567594528198, "best_so_far": 0.09763296693563461}
+{"call": 46971, "smiles": "O=CNCc1ccc(F)cc1", "score": -1.9099347591400146, "best_so_far": 0.09763296693563461}
+{"call": 46972, "smiles": "O=CNCc1cccs1", "score": -1.9982154369354248, "best_so_far": 0.09763296693563461}
+{"call": 46973, "smiles": "CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -1.6551533937454224, "best_so_far": 0.09763296693563461}
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+{"call": 47090, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "score": -1.1806007623672485, "best_so_far": 0.09763296693563461}
+{"call": 47091, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc([O-])c1", "score": -1.217100977897644, "best_so_far": 0.09763296693563461}
+{"call": 47092, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(C(=O)C(C)(C)C)CC1", "score": -0.950146496295929, "best_so_far": 0.09763296693563461}
+{"call": 47093, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44411319494247437, "best_so_far": 0.09763296693563461}
+{"call": 47094, "smiles": "Cn1cc(-n2nccc2NC(=O)Cc2ccccc2)cn1", "score": -1.3952345848083496, "best_so_far": 0.09763296693563461}
+{"call": 47095, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)C1", "score": -1.3227546215057373, "best_so_far": 0.09763296693563461}
+{"call": 47096, "smiles": "C[NH+]1CCC[C@H](CNC(=O)Nc2ccccc2)C1", "score": -1.6748970746994019, "best_so_far": 0.09763296693563461}
+{"call": 47097, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.381549596786499, "best_so_far": 0.09763296693563461}
+{"call": 47098, "smiles": "Nc1ccc(C(=O)N2CC[NH+](CCc3ccccc3)CC2)cc1", "score": -1.4997596740722656, "best_so_far": 0.09763296693563461}
+{"call": 47099, "smiles": "Cc1nc(C[NH+]2CCN(Cc3cc(F)ccc3Cl)CC2)cs1", "score": -0.724919319152832, "best_so_far": 0.09763296693563461}
+{"call": 47100, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Br)cc2)CC1", "score": -0.9417779445648193, "best_so_far": 0.09763296693563461}
+{"call": 47101, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.032158613204956, "best_so_far": 0.09763296693563461}
+{"call": 47102, "smiles": "Cc1ccc(C(=O)OCC(O)=Nc2ccc(F)c(F)c2)cc1F", "score": -0.8092811703681946, "best_so_far": 0.09763296693563461}
+{"call": 47103, "smiles": "C[C@@H]1CN(Cc2ccc(Br)cc2)CC[NH+]1Cc1ccccc1", "score": -1.42992103099823, "best_so_far": 0.09763296693563461}
+{"call": 47104, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1", "score": -1.2500903606414795, "best_so_far": 0.09763296693563461}
+{"call": 47105, "smiles": "[2H]c1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "score": -1.159464955329895, "best_so_far": 0.09763296693563461}
+{"call": 47106, "smiles": "C[C@H]1CCCCN1C(=O)c1ccccc1OCC(F)(F)F", "score": -1.0988556146621704, "best_so_far": 0.09763296693563461}
+{"call": 47107, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)cn2)cc1", "score": -1.183696985244751, "best_so_far": 0.09763296693563461}
+{"call": 47108, "smiles": "CC1CCN(c2cccc(C(=O)N3CC[C@@H](C4CCOCC4)C3)c2)CC1", "score": -1.0090497732162476, "best_so_far": 0.09763296693563461}
+{"call": 47109, "smiles": "C[C@@H](C(=O)Nc1ccccc1)[NH+]1CCN(c2ccccc2)CC1", "score": -1.4211946725845337, "best_so_far": 0.09763296693563461}
+{"call": 47110, "smiles": "Cc1nc(C2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)no1", "score": -1.0143074989318848, "best_so_far": 0.09763296693563461}
+{"call": 47111, "smiles": "O=C1[C@@H]([NH2+]Cc2ccc(Cl)cc2)CCN1c1ccccc1", "score": -1.2321195602416992, "best_so_far": 0.09763296693563461}
+{"call": 47112, "smiles": "C[C@H]1CC[C@@H](C)N(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.6256371736526489, "best_so_far": 0.09763296693563461}
+{"call": 47113, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "score": -0.9859181046485901, "best_so_far": 0.09763296693563461}
+{"call": 47114, "smiles": "CCN1CCN(C(=O)c2ccc(N3CCC(C)CC3)nc2)CC1", "score": -1.0178587436676025, "best_so_far": 0.09763296693563461}
+{"call": 47115, "smiles": "CCC1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)nn2)CC1", "score": -0.7723081111907959, "best_so_far": 0.09763296693563461}
+{"call": 47116, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1341537237167358, "best_so_far": 0.09763296693563461}
+{"call": 47117, "smiles": "Cc1nc(O)ccc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.1108590364456177, "best_so_far": 0.09763296693563461}
+{"call": 47118, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.8517754077911377, "best_so_far": 0.09763296693563461}
+{"call": 47119, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1Cl", "score": -0.7227043509483337, "best_so_far": 0.09763296693563461}
+{"call": 47120, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3=CCC(O)CC3)CC2)cc1", "score": -1.0182321071624756, "best_so_far": 0.09763296693563461}
+{"call": 47121, "smiles": "Cc1nnc(N=C(O)CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "score": -0.5611858367919922, "best_so_far": 0.09763296693563461}
+{"call": 47122, "smiles": "Cc1ccc(N=C(O)CC(=O)N2CCN(c3nc(C)cs3)CC2)cc1", "score": -0.81300288438797, "best_so_far": 0.09763296693563461}
+{"call": 47123, "smiles": "Cc1cocc1C(=O)N1CC[NH+](Cc2ccc(F)cc2Cl)CC1", "score": -0.7715868353843689, "best_so_far": 0.09763296693563461}
+{"call": 47124, "smiles": "O=C([C@@H]1CCCOC1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "score": -0.8727644681930542, "best_so_far": 0.09763296693563461}
+{"call": 47125, "smiles": "Cc1nc(C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)cs1", "score": -0.6698547005653381, "best_so_far": 0.09763296693563461}
+{"call": 47126, "smiles": "Cc1nc(C[NH+]2CCN(Cc3ccc(F)cc3F)CC2)n[nH]1", "score": -0.8072102665901184, "best_so_far": 0.09763296693563461}
+{"call": 47127, "smiles": "Cc1ccc(C(=O)NCc2nc3ccccc3o2)cc1F", "score": -1.0423177480697632, "best_so_far": 0.09763296693563461}
+{"call": 47128, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1Br", "score": -0.666608452796936, "best_so_far": 0.09763296693563461}
+{"call": 47129, "smiles": "O=C(NCC(O)=Nc1ccc(F)c(Cl)c1)c1ccc(F)c(F)c1", "score": -0.6116612553596497, "best_so_far": 0.09763296693563461}
+{"call": 47130, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)Nc1cc2c([nH]c1=O)CCCC2", "score": -0.583996057510376, "best_so_far": 0.09763296693563461}
+{"call": 47131, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Br)CC2)cc1", "score": -0.9445043802261353, "best_so_far": 0.09763296693563461}
+{"call": 47132, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)no1", "score": -1.1057007312774658, "best_so_far": 0.09763296693563461}
+{"call": 47133, "smiles": "Cc1cccnc1N1CCC[C@@H](C(=O)Nc2ccc(F)cc2)C1", "score": -0.9491277933120728, "best_so_far": 0.09763296693563461}
+{"call": 47134, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C(=O)C1)c1ccccc1", "score": -1.4047683477401733, "best_so_far": 0.09763296693563461}
+{"call": 47135, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.946319043636322, "best_so_far": 0.09763296693563461}
+{"call": 47136, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(Br)c(Cl)c2)CC1", "score": -0.860558807849884, "best_so_far": 0.09763296693563461}
+{"call": 47137, "smiles": "CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(C)c(C)c2)C1", "score": -1.2559651136398315, "best_so_far": 0.09763296693563461}
+{"call": 47138, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0912420749664307, "best_so_far": 0.09763296693563461}
+{"call": 47139, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.989306628704071, "best_so_far": 0.09763296693563461}
+{"call": 47140, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1", "score": -1.0835936069488525, "best_so_far": 0.09763296693563461}
+{"call": 47141, "smiles": "O=C(Nc1ccccc1I)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8625208735466003, "best_so_far": 0.09763296693563461}
+{"call": 47142, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3F)C2)cc1", "score": -1.137258768081665, "best_so_far": 0.09763296693563461}
+{"call": 47143, "smiles": "Nc1ncc(-c2ccccc2)c(NCc2ccc(F)cc2)n1", "score": -0.9186633229255676, "best_so_far": 0.09763296693563461}
+{"call": 47144, "smiles": "Nc1ccc(Cl)cc1", "score": -1.9363561868667603, "best_so_far": 0.09763296693563461}
+{"call": 47145, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9721178412437439, "best_so_far": 0.09763296693563461}
+{"call": 47146, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.9303743839263916, "best_so_far": 0.09763296693563461}
+{"call": 47147, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5553210973739624, "best_so_far": 0.09763296693563461}
+{"call": 47148, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5778380036354065, "best_so_far": 0.09763296693563461}
+{"call": 47149, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3681715130805969, "best_so_far": 0.09763296693563461}
+{"call": 47150, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.1393282413482666, "best_so_far": 0.09763296693563461}
+{"call": 47151, "smiles": "C[C@@H]1Cc2cc(NC(=O)Cc3ccc(F)c(Cl)c3)ccc2O1", "score": -0.8684707283973694, "best_so_far": 0.09763296693563461}
+{"call": 47152, "smiles": "C[C@H]1Cc2cc(NC(=O)Cc3ccc(F)c(Cl)c3)ccc2O1", "score": -0.9378634691238403, "best_so_far": 0.09763296693563461}
+{"call": 47153, "smiles": "C[C@H]1Cc2cc(NC(=O)Cc3ccc(Cl)c(Cl)c3)ccc2O1", "score": -0.8618413209915161, "best_so_far": 0.09763296693563461}
+{"call": 47154, "smiles": "C[NH+]1CC[C@H](CNC(=O)Cc2ccc(F)c(Cl)c2)C1", "score": -1.0865026712417603, "best_so_far": 0.09763296693563461}
+{"call": 47155, "smiles": "Cc1cc(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)ccc1O", "score": -1.2963895797729492, "best_so_far": 0.09763296693563461}
+{"call": 47156, "smiles": "Nc1cc(C(=O)Nc2ccc(C(=O)O)cc2)ccc1F", "score": -1.1667407751083374, "best_so_far": 0.09763296693563461}
+{"call": 47157, "smiles": "CN1C(=O)CCc2cc(NC(=O)c3ccc(F)c(O)c3)ccc21", "score": -0.6700379848480225, "best_so_far": 0.09763296693563461}
+{"call": 47158, "smiles": "O=C(NCC(O)Cc1ccccc1)c1ccc(Cl)c(F)c1", "score": -1.2551052570343018, "best_so_far": 0.09763296693563461}
+{"call": 47159, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(F)c(C)c2)CC1", "score": -1.0751709938049316, "best_so_far": 0.09763296693563461}
+{"call": 47160, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)NC3)cc1F", "score": -0.764739990234375, "best_so_far": 0.09763296693563461}
+{"call": 47161, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CC(C)(C)O3)ccc1N", "score": -1.0145549774169922, "best_so_far": 0.09763296693563461}
+{"call": 47162, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)ccc1F", "score": -0.6150250434875488, "best_so_far": 0.09763296693563461}
+{"call": 47163, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3F)CC2)o1", "score": -1.2131743431091309, "best_so_far": 0.09763296693563461}
+{"call": 47164, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3F)CC2)s1", "score": -0.8684024214744568, "best_so_far": 0.09763296693563461}
+{"call": 47165, "smiles": "Cc1nc(C[NH+]2CCN(Cc3ccc(F)cc3Cl)CC2)co1", "score": -0.9155704379081726, "best_so_far": 0.09763296693563461}
+{"call": 47166, "smiles": "Cc1nc(C[NH+]2CCN(Cc3ccc(F)cc3F)CC2)cs1", "score": -0.908805787563324, "best_so_far": 0.09763296693563461}
+{"call": 47167, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.7914167642593384, "best_so_far": 0.09763296693563461}
+{"call": 47168, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2ccsc2)CC1", "score": -1.4315022230148315, "best_so_far": 0.09763296693563461}
+{"call": 47169, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.5891456604003906, "best_so_far": 0.09763296693563461}
+{"call": 47170, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(F)c3)CC2)cc1", "score": -0.8655308485031128, "best_so_far": 0.09763296693563461}
+{"call": 47171, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.4286164045333862, "best_so_far": 0.09763296693563461}
+{"call": 47172, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0494446754455566, "best_so_far": 0.09763296693563461}
+{"call": 47173, "smiles": "Cc1nocc1C(=O)N1CC[NH+](Cc2ccc(F)cc2O)CC1", "score": -0.8896383047103882, "best_so_far": 0.09763296693563461}
+{"call": 47174, "smiles": "Cc1occc1C(=O)N1CC[NH+](Cc2ccc(F)cc2N)CC1", "score": -0.976696789264679, "best_so_far": 0.09763296693563461}
+{"call": 47175, "smiles": "Cc1ccc(CC2CCN(C(=O)c3ccncc3C)CC2)cc1", "score": -1.1664235591888428, "best_so_far": 0.09763296693563461}
+{"call": 47176, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(CCc2ccccc2)CC1", "score": -1.2157418727874756, "best_so_far": 0.09763296693563461}
+{"call": 47177, "smiles": "CC(C)C1CCN(C(=O)c2ccccc2N2CCOCC2)CC1", "score": -1.0385888814926147, "best_so_far": 0.09763296693563461}
+{"call": 47178, "smiles": "O=C(O)C1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1", "score": -1.0823322534561157, "best_so_far": 0.09763296693563461}
+{"call": 47179, "smiles": "O=C(c1cc([O-])c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39932024478912354, "best_so_far": 0.09763296693563461}
+{"call": 47180, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5045875310897827, "best_so_far": 0.09763296693563461}
+{"call": 47181, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7650021910667419, "best_so_far": 0.09763296693563461}
+{"call": 47182, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39405345916748047, "best_so_far": 0.09763296693563461}
+{"call": 47183, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2633621394634247, "best_so_far": 0.09763296693563461}
+{"call": 47184, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.533048689365387, "best_so_far": 0.09763296693563461}
+{"call": 47185, "smiles": "Nc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.39263176918029785, "best_so_far": 0.09763296693563461}
+{"call": 47186, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46723848581314087, "best_so_far": 0.09763296693563461}
+{"call": 47187, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(N)c4cccnc34)CC2)cc1", "score": -0.5827971696853638, "best_so_far": 0.09763296693563461}
+{"call": 47188, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3681618273258209, "best_so_far": 0.09763296693563461}
+{"call": 47189, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5330684781074524, "best_so_far": 0.09763296693563461}
+{"call": 47190, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4165465235710144, "best_so_far": 0.09763296693563461}
+{"call": 47191, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6651905179023743, "best_so_far": 0.09763296693563461}
+{"call": 47192, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7292444109916687, "best_so_far": 0.09763296693563461}
+{"call": 47193, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352332472801208, "best_so_far": 0.09763296693563461}
+{"call": 47194, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6641358733177185, "best_so_far": 0.09763296693563461}
+{"call": 47195, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CC(C)(C)O3)ccc1F", "score": -0.992573618888855, "best_so_far": 0.09763296693563461}
+{"call": 47196, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CC(C)(C)O3)ccc1Cl", "score": -0.9232005476951599, "best_so_far": 0.09763296693563461}
+{"call": 47197, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)NC3=O)cc1Cl", "score": -0.7078129053115845, "best_so_far": 0.09763296693563461}
+{"call": 47198, "smiles": "Cc1cc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)ccc1F", "score": -0.6167600154876709, "best_so_far": 0.09763296693563461}
+{"call": 47199, "smiles": "CN1C(=O)CCc2cc(NC(=O)c3ccc(F)c(F)c3)ccc21", "score": -0.5596975088119507, "best_so_far": 0.09763296693563461}
+{"call": 47200, "smiles": "CN1C(=O)CCc2cc(NC(=O)c3ccc(N)c(F)c3)ccc21", "score": -0.5733511447906494, "best_so_far": 0.09763296693563461}
+{"call": 47201, "smiles": "Cc1ccc(C(=O)Nc2ccc3c(c2)CC(C)(C)O3)cc1Cl", "score": -0.9205434918403625, "best_so_far": 0.09763296693563461}
+{"call": 47202, "smiles": "CN1C(=O)COc2cc(NC(=O)c3ccc(O)c(Cl)c3)ccc21", "score": -0.703910768032074, "best_so_far": 0.09763296693563461}
+{"call": 47203, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)NC3)cc1F", "score": -0.7492295503616333, "best_so_far": 0.09763296693563461}
+{"call": 47204, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)OCC(=O)N3C)cc1F", "score": -0.7164642214775085, "best_so_far": 0.09763296693563461}
+{"call": 47205, "smiles": "Cc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)cc1F", "score": -0.6135124564170837, "best_so_far": 0.09763296693563461}
+{"call": 47206, "smiles": "Cc1ccc(NC=O)cc1F", "score": -1.8440223932266235, "best_so_far": 0.09763296693563461}
+{"call": 47207, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1", "score": -0.7814311981201172, "best_so_far": 0.09763296693563461}
+{"call": 47208, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1Cl", "score": -0.7226795554161072, "best_so_far": 0.09763296693563461}
+{"call": 47209, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6711259484291077, "best_so_far": 0.09763296693563461}
+{"call": 47210, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.888258159160614, "best_so_far": 0.09763296693563461}
+{"call": 47211, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39124032855033875, "best_so_far": 0.09763296693563461}
+{"call": 47212, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3841419816017151, "best_so_far": 0.09763296693563461}
+{"call": 47213, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.29503926634788513, "best_so_far": 0.09763296693563461}
+{"call": 47214, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2950434386730194, "best_so_far": 0.09763296693563461}
+{"call": 47215, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.361116886138916, "best_so_far": 0.09763296693563461}
+{"call": 47216, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36111289262771606, "best_so_far": 0.09763296693563461}
+{"call": 47217, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.354463130235672, "best_so_far": 0.09763296693563461}
+{"call": 47218, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45696792006492615, "best_so_far": 0.09763296693563461}
+{"call": 47219, "smiles": "Nc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.38468417525291443, "best_so_far": 0.09763296693563461}
+{"call": 47220, "smiles": "Nc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.38466450572013855, "best_so_far": 0.09763296693563461}
+{"call": 47221, "smiles": "Nc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.3687140941619873, "best_so_far": 0.09763296693563461}
+{"call": 47222, "smiles": "Nc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.384318470954895, "best_so_far": 0.09763296693563461}
+{"call": 47223, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.398170530796051, "best_so_far": 0.09763296693563461}
+{"call": 47224, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3982554078102112, "best_so_far": 0.09763296693563461}
+{"call": 47225, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3914644122123718, "best_so_far": 0.09763296693563461}
+{"call": 47226, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3963647186756134, "best_so_far": 0.09763296693563461}
+{"call": 47227, "smiles": "O=C(c1cc([O-])c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.49645859003067017, "best_so_far": 0.09763296693563461}
+{"call": 47228, "smiles": "O=C(c1cc([O-])c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.398560494184494, "best_so_far": 0.09763296693563461}
+{"call": 47229, "smiles": "O=C(c1cc([O-])c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39957699179649353, "best_so_far": 0.09763296693563461}
+{"call": 47230, "smiles": "O=C(c1cc([O-])c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4024425148963928, "best_so_far": 0.09763296693563461}
+{"call": 47231, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4284546971321106, "best_so_far": 0.09763296693563461}
+{"call": 47232, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4086143374443054, "best_so_far": 0.09763296693563461}
+{"call": 47233, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4089786112308502, "best_so_far": 0.09763296693563461}
+{"call": 47234, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4221644997596741, "best_so_far": 0.09763296693563461}
+{"call": 47235, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5621243119239807, "best_so_far": 0.09763296693563461}
+{"call": 47236, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5594285130500793, "best_so_far": 0.09763296693563461}
+{"call": 47237, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4626275897026062, "best_so_far": 0.09763296693563461}
+{"call": 47238, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.47707903385162354, "best_so_far": 0.09763296693563461}
+{"call": 47239, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.501241147518158, "best_so_far": 0.09763296693563461}
+{"call": 47240, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5974315404891968, "best_so_far": 0.09763296693563461}
+{"call": 47241, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4763111472129822, "best_so_far": 0.09763296693563461}
+{"call": 47242, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4762634336948395, "best_so_far": 0.09763296693563461}
+{"call": 47243, "smiles": "O=C(CCc1ccc(Br)cc1)Nc1ccc(C2CC2)cc1", "score": -1.2715420722961426, "best_so_far": 0.09763296693563461}
+{"call": 47244, "smiles": "CC1(C)CC[C@H]1NC(=O)N1CCC[C@H]1c1ccc(F)cc1", "score": -1.0259530544281006, "best_so_far": 0.09763296693563461}
+{"call": 47245, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)no1", "score": -1.3488246202468872, "best_so_far": 0.09763296693563461}
+{"call": 47246, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.049973487854004, "best_so_far": 0.09763296693563461}
+{"call": 47247, "smiles": "O=C(c1ccc(F)cc1)N1CCCC(C(O)=NCc2ccccc2)C1", "score": -1.0386998653411865, "best_so_far": 0.09763296693563461}
+{"call": 47248, "smiles": "C[C@H]1CCC[C@H](C(=O)N[C@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.1387102603912354, "best_so_far": 0.09763296693563461}
+{"call": 47249, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.016956090927124, "best_so_far": 0.09763296693563461}
+{"call": 47250, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.457100749015808, "best_so_far": 0.09763296693563461}
+{"call": 47251, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1", "score": -1.3549708127975464, "best_so_far": 0.09763296693563461}
+{"call": 47252, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1Cl", "score": -0.9672501087188721, "best_so_far": 0.09763296693563461}
+{"call": 47253, "smiles": "O=C(Cc1ccc(F)cc1)NC[C@H](O)C[NH+]1CCOCC1", "score": -1.5725481510162354, "best_so_far": 0.09763296693563461}
+{"call": 47254, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2cccc(F)c2)no1", "score": -1.2132896184921265, "best_so_far": 0.09763296693563461}
+{"call": 47255, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.063349723815918, "best_so_far": 0.09763296693563461}
+{"call": 47256, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.9139825701713562, "best_so_far": 0.09763296693563461}
+{"call": 47257, "smiles": "CC(C)[C@@H]([NH3+])C(=O)Nc1ccc(Oc2ccccc2)cc1", "score": -1.5204249620437622, "best_so_far": 0.09763296693563461}
+{"call": 47258, "smiles": "COc1ccc(C(=O)NC[C@@H]2CC[C@H](C)C2)cc1", "score": -1.6134915351867676, "best_so_far": 0.09763296693563461}
+{"call": 47259, "smiles": "Nc1ccc(NC(=O)C(=O)Nc2ccc(Br)cc2)cc1", "score": -1.3385257720947266, "best_so_far": 0.09763296693563461}
+{"call": 47260, "smiles": "Cc1cc(Cl)ccc1N1CCN(C(=O)NC2CCOCC2)CC1", "score": -0.9541441798210144, "best_so_far": 0.09763296693563461}
+{"call": 47261, "smiles": "O=C(CCc1ccc(Cl)cc1)NCCc1ccc(F)cc1", "score": -1.418623924255371, "best_so_far": 0.09763296693563461}
+{"call": 47262, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)nc1", "score": -0.7160763740539551, "best_so_far": 0.09763296693563461}
+{"call": 47263, "smiles": "Fc1ccc(CNC2CCN(c3cccc(Br)c3)CC2)cc1", "score": -1.0474311113357544, "best_so_far": 0.09763296693563461}
+{"call": 47264, "smiles": "Cc1ccc(CNC2CCC(c3ccc(Br)cc3)CC2)cc1", "score": -1.1145602464675903, "best_so_far": 0.09763296693563461}
+{"call": 47265, "smiles": "C[NH+]1CCCC[C@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0729665756225586, "best_so_far": 0.09763296693563461}
+{"call": 47266, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1ccc(Cl)nc1", "score": -0.8780233860015869, "best_so_far": 0.09763296693563461}
+{"call": 47267, "smiles": "N#Cc1ccc(NC(=O)COc2ccc(Br)cc2)cc1", "score": -1.4841195344924927, "best_so_far": 0.09763296693563461}
+{"call": 47268, "smiles": "O=C(NC1C[NH+](C2CCCCC2)C1)[C@@H]1CCc2cccnc2C1", "score": -1.0090229511260986, "best_so_far": 0.09763296693563461}
+{"call": 47269, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1", "score": -1.3019402027130127, "best_so_far": 0.09763296693563461}
+{"call": 47270, "smiles": "COc1ccc(NC(=O)C(C)(C)c2ccc(Cl)cc2)cc1", "score": -1.2386387586593628, "best_so_far": 0.09763296693563461}
+{"call": 47271, "smiles": "O=C(Nc1cccc(-c2ncco2)c1)c1ccc2[nH]ccc2c1", "score": -1.1381736993789673, "best_so_far": 0.09763296693563461}
+{"call": 47272, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3397070169448853, "best_so_far": 0.09763296693563461}
+{"call": 47273, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9898441433906555, "best_so_far": 0.09763296693563461}
+{"call": 47274, "smiles": "O=C(c1ccccn1)N1CCC(Oc2ccc(F)cc2F)CC1", "score": -1.0880810022354126, "best_so_far": 0.09763296693563461}
+{"call": 47275, "smiles": "O=C(CC1CCCCC1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.4226638078689575, "best_so_far": 0.09763296693563461}
+{"call": 47276, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ncccc1O", "score": -0.9219821095466614, "best_so_far": 0.09763296693563461}
+{"call": 47277, "smiles": "O=C(Cc1ccccc1O)N[C@@H]1CCC[NH+](C2CCCCC2)C1", "score": -1.4561448097229004, "best_so_far": 0.09763296693563461}
+{"call": 47278, "smiles": "CCC(=O)N1CCCC[C@H]1C[NH+]1CCCC[C@@H]1c1ccccc1", "score": -1.3650556802749634, "best_so_far": 0.09763296693563461}
+{"call": 47279, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0481722354888916, "best_so_far": 0.09763296693563461}
+{"call": 47280, "smiles": "Cc1ccc(Cl)c(NC(=O)c2ccc(N3CCCCC3)nc2)c1", "score": -0.8562279939651489, "best_so_far": 0.09763296693563461}
+{"call": 47281, "smiles": "O=C(N[C@H]1CCN(C2CCOCC2)C1=O)c1ccc(Br)cc1", "score": -1.0202120542526245, "best_so_far": 0.09763296693563461}
+{"call": 47282, "smiles": "O=C(N[C@H]1CCO[C@@H]1C1CCCCC1)c1ccc2nc[nH]c2c1", "score": -1.0673474073410034, "best_so_far": 0.09763296693563461}
+{"call": 47283, "smiles": "C[NH+]1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2)CC1", "score": -1.2397514581680298, "best_so_far": 0.09763296693563461}
+{"call": 47284, "smiles": "Cc1ccc(NC(=O)Nc2ccc3nc(C)[nH]c3c2)cc1", "score": -1.0740447044372559, "best_so_far": 0.09763296693563461}
+{"call": 47285, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8173412680625916, "best_so_far": 0.09763296693563461}
+{"call": 47286, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8080642819404602, "best_so_far": 0.09763296693563461}
+{"call": 47287, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.1089072227478027, "best_so_far": 0.09763296693563461}
+{"call": 47288, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1Cl", "score": -0.8909643888473511, "best_so_far": 0.09763296693563461}
+{"call": 47289, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(N3CCOCC3)cc2)c1", "score": -1.1018586158752441, "best_so_far": 0.09763296693563461}
+{"call": 47290, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(N2CCOCC2)cc1", "score": -0.9422416090965271, "best_so_far": 0.09763296693563461}
+{"call": 47291, "smiles": "Nc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.9347013831138611, "best_so_far": 0.09763296693563461}
+{"call": 47292, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)on1", "score": -1.0156493186950684, "best_so_far": 0.09763296693563461}
+{"call": 47293, "smiles": "Clc1ccc([C@H]2C[C@H]([NH2+]Cc3ccc(Br)cc3)CCO2)cc1", "score": -1.252365231513977, "best_so_far": 0.09763296693563461}
+{"call": 47294, "smiles": "O=C(NC1CCN(c2ccc(O)cc2)CC1)c1ccccc1Cl", "score": -1.0052695274353027, "best_so_far": 0.09763296693563461}
+{"call": 47295, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](C[C@H]2CCCCO2)CC1", "score": -1.083272933959961, "best_so_far": 0.09763296693563461}
+{"call": 47296, "smiles": "Cc1ccc([C@@H]2C[C@H](NC(=O)c3ccccc3C)CCO2)cc1", "score": -1.2045350074768066, "best_so_far": 0.09763296693563461}
+{"call": 47297, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9496912360191345, "best_so_far": 0.09763296693563461}
+{"call": 47298, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(N)cc3)sc2c1", "score": -1.0192463397979736, "best_so_far": 0.09763296693563461}
+{"call": 47299, "smiles": "Clc1ccc(CNc2c(Cl)cccc2C2CCCCC2)cc1", "score": -0.8605104088783264, "best_so_far": 0.09763296693563461}
+{"call": 47300, "smiles": "O=C(Nc1cccc(C2CCCCC2)c1)c1cc(O)ccc1F", "score": -1.062108039855957, "best_so_far": 0.09763296693563461}
+{"call": 47301, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(Br)cn1", "score": -1.4570972919464111, "best_so_far": 0.09763296693563461}
+{"call": 47302, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCN(C3CCCCC3)C2=O)cc1", "score": -1.0271189212799072, "best_so_far": 0.09763296693563461}
+{"call": 47303, "smiles": "Cc1ccc(C(=O)NC2CC(c3cccc(Br)c3)C2)nc1", "score": -0.9706640243530273, "best_so_far": 0.09763296693563461}
+{"call": 47304, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.0487293004989624, "best_so_far": 0.09763296693563461}
+{"call": 47305, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700013637542725, "best_so_far": 0.09763296693563461}
+{"call": 47306, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9473916888237, "best_so_far": 0.09763296693563461}
+{"call": 47307, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)[C@@H]1CC[NH+]2CCC[C@@H]2C1", "score": -1.069150447845459, "best_so_far": 0.09763296693563461}
+{"call": 47308, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.7960673570632935, "best_so_far": 0.09763296693563461}
+{"call": 47309, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1scnc1-c1ccccc1", "score": -0.9231894016265869, "best_so_far": 0.09763296693563461}
+{"call": 47310, "smiles": "O=C(Nc1csc(-c2ccccc2)n1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.9630746245384216, "best_so_far": 0.09763296693563461}
+{"call": 47311, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.799149751663208, "best_so_far": 0.09763296693563461}
+{"call": 47312, "smiles": "O=C(Nc1ccnn1-c1ccccc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0769476890563965, "best_so_far": 0.09763296693563461}
+{"call": 47313, "smiles": "O=C(Nc1ccnn1-c1ccccc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -1.0733190774917603, "best_so_far": 0.09763296693563461}
+{"call": 47314, "smiles": "O=C(Nc1scnc1-c1ccccc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8993896842002869, "best_so_far": 0.09763296693563461}
+{"call": 47315, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.9208097457885742, "best_so_far": 0.09763296693563461}
+{"call": 47316, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](C3CCCCC3)C2)c(C)c1", "score": -1.1424387693405151, "best_so_far": 0.09763296693563461}
+{"call": 47317, "smiles": "O=C(N[C@H]1CCN(C2CCCCC2)C1=O)c1ccc(Br)cc1", "score": -0.9551111459732056, "best_so_far": 0.09763296693563461}
+{"call": 47318, "smiles": "O=C(N[C@@H]1CCN(C2CCCCC2)C1=O)c1ccc(O)cc1", "score": -1.2590500116348267, "best_so_far": 0.09763296693563461}
+{"call": 47319, "smiles": "C[C@H]1C[NH+](Cc2ccc(N)cc2)CCN1CC1CCCCC1", "score": -1.4099401235580444, "best_so_far": 0.09763296693563461}
+{"call": 47320, "smiles": "O=C1C[C@H]([NH2+]Cc2ccc(Br)cc2)CN1C1CCCCC1", "score": -1.192031741142273, "best_so_far": 0.09763296693563461}
+{"call": 47321, "smiles": "O=C1N(Cc2ccc(Br)cc2)CCN1CC1CCCCC1", "score": -1.2111058235168457, "best_so_far": 0.09763296693563461}
+{"call": 47322, "smiles": "Nc1cc(NCc2ccc(C3CCCCC3)cc2)ccc1F", "score": -1.2157127857208252, "best_so_far": 0.09763296693563461}
+{"call": 47323, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)NC2CCOCC2)CC1", "score": -1.139358639717102, "best_so_far": 0.09763296693563461}
+{"call": 47324, "smiles": "O=C(NCC1CCCCC1)Nc1cccc(I)c1", "score": -1.5019851922988892, "best_so_far": 0.09763296693563461}
+{"call": 47325, "smiles": "Cc1cc(-c2ccc(Cl)cc2)ccc1NC(=O)C1CCOCC1", "score": -1.0288773775100708, "best_so_far": 0.09763296693563461}
+{"call": 47326, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCOCC1", "score": -1.0630950927734375, "best_so_far": 0.09763296693563461}
+{"call": 47327, "smiles": "CC1(C(=O)N[C@@H]2CCCC[C@H]2c2ccc(F)cc2)COC1", "score": -1.2818381786346436, "best_so_far": 0.09763296693563461}
+{"call": 47328, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ncccc1F", "score": -0.8032868504524231, "best_so_far": 0.09763296693563461}
+{"call": 47329, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)C1CC(F)(F)C1", "score": -1.102390170097351, "best_so_far": 0.09763296693563461}
+{"call": 47330, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(C)n1", "score": -0.9006897807121277, "best_so_far": 0.09763296693563461}
+{"call": 47331, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.184219479560852, "best_so_far": 0.09763296693563461}
+{"call": 47332, "smiles": "Cc1ccc(-c2nnc(COc3ccc(Cl)cc3)n2C)cc1", "score": -0.8685519099235535, "best_so_far": 0.09763296693563461}
+{"call": 47333, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2957369089126587, "best_so_far": 0.09763296693563461}
+{"call": 47334, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.515771746635437, "best_so_far": 0.09763296693563461}
+{"call": 47335, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.0139693021774292, "best_so_far": 0.09763296693563461}
+{"call": 47336, "smiles": "Nc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -0.9972367882728577, "best_so_far": 0.09763296693563461}
+{"call": 47337, "smiles": "Cc1cc(I)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.0889369249343872, "best_so_far": 0.09763296693563461}
+{"call": 47338, "smiles": "Cc1cc(I)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.0887393951416016, "best_so_far": 0.09763296693563461}
+{"call": 47339, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8018463253974915, "best_so_far": 0.09763296693563461}
+{"call": 47340, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8662683963775635, "best_so_far": 0.09763296693563461}
+{"call": 47341, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8076693415641785, "best_so_far": 0.09763296693563461}
+{"call": 47342, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8144294023513794, "best_so_far": 0.09763296693563461}
+{"call": 47343, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8032578825950623, "best_so_far": 0.09763296693563461}
+{"call": 47344, "smiles": "O=C(NCC[C@@H](O)c1cccc(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.092820167541504, "best_so_far": 0.09763296693563461}
+{"call": 47345, "smiles": "O=C(Nc1ccnn1-c1ccccc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0539288520812988, "best_so_far": 0.09763296693563461}
+{"call": 47346, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8154175281524658, "best_so_far": 0.09763296693563461}
+{"call": 47347, "smiles": "Nc1nccnc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.7513169646263123, "best_so_far": 0.09763296693563461}
+{"call": 47348, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9447885751724243, "best_so_far": 0.09763296693563461}
+{"call": 47349, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ncncc1O", "score": -0.9102622866630554, "best_so_far": 0.09763296693563461}
+{"call": 47350, "smiles": "C[C@@H]1COCCN1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.038425326347351, "best_so_far": 0.09763296693563461}
+{"call": 47351, "smiles": "Oc1ccc(OCc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.3877555131912231, "best_so_far": 0.09763296693563461}
+{"call": 47352, "smiles": "Cc1ccc(OCc2sc(-c3ccc(N)cc3)nc2C)cc1", "score": -0.9045669436454773, "best_so_far": 0.09763296693563461}
+{"call": 47353, "smiles": "Cn1c(COc2ccc(F)cc2)nnc1-c1ccc(Br)cc1", "score": -0.8712124824523926, "best_so_far": 0.09763296693563461}
+{"call": 47354, "smiles": "Cn1c(COc2ccc(F)cc2)nnc1-c1ccc(F)cc1", "score": -0.868553876876831, "best_so_far": 0.09763296693563461}
+{"call": 47355, "smiles": "O=C(NCCCc1ccc(Cl)cc1Cl)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7478165030479431, "best_so_far": 0.09763296693563461}
+{"call": 47356, "smiles": "O=C(Nc1ccc(C2CCCC2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0907827615737915, "best_so_far": 0.09763296693563461}
+{"call": 47357, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0976547002792358, "best_so_far": 0.09763296693563461}
+{"call": 47358, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0940145254135132, "best_so_far": 0.09763296693563461}
+{"call": 47359, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.9243811964988708, "best_so_far": 0.09763296693563461}
+{"call": 47360, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(C)cn1", "score": -0.9467501044273376, "best_so_far": 0.09763296693563461}
+{"call": 47361, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(C)n1", "score": -0.9007086753845215, "best_so_far": 0.09763296693563461}
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+{"call": 47363, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nn2)c(F)c1", "score": -0.8056449890136719, "best_so_far": 0.09763296693563461}
+{"call": 47364, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H]([NH+]3CCCCC3)C2)c(C)c1", "score": -1.0344158411026, "best_so_far": 0.09763296693563461}
+{"call": 47365, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9631004333496094, "best_so_far": 0.09763296693563461}
+{"call": 47366, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(N2CCCCC2)cc1", "score": -0.8506460785865784, "best_so_far": 0.09763296693563461}
+{"call": 47367, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)N1CCC[C@H]1c1ccccc1", "score": -1.1063178777694702, "best_so_far": 0.09763296693563461}
+{"call": 47368, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1cscc1-c1ccccc1", "score": -1.0189920663833618, "best_so_far": 0.09763296693563461}
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+{"call": 47371, "smiles": "O=C(NCCCc1ccc(Cl)cc1Cl)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7404348254203796, "best_so_far": 0.09763296693563461}
+{"call": 47372, "smiles": "O=C(NCCCc1ccc(Cl)cc1Cl)N1CC[NH+]2CCC[C@H]2C1", "score": -0.720893144607544, "best_so_far": 0.09763296693563461}
+{"call": 47373, "smiles": "O=C(NCCCc1ccc(Cl)cc1Cl)N1CC[NH+]2CCC[C@H]2C1", "score": -0.747037947177887, "best_so_far": 0.09763296693563461}
+{"call": 47374, "smiles": "O=C(NCCCc1ccc(Cl)cc1Cl)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7109123468399048, "best_so_far": 0.09763296693563461}
+{"call": 47375, "smiles": "Nc1nccnc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.7357886433601379, "best_so_far": 0.09763296693563461}
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+{"call": 47377, "smiles": "Nc1nccnc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.7370747923851013, "best_so_far": 0.09763296693563461}
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+{"call": 47379, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8175944089889526, "best_so_far": 0.09763296693563461}
+{"call": 47380, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.7964245080947876, "best_so_far": 0.09763296693563461}
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+{"call": 47383, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.856717050075531, "best_so_far": 0.09763296693563461}
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+{"call": 47385, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8038263916969299, "best_so_far": 0.09763296693563461}
+{"call": 47386, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8710483908653259, "best_so_far": 0.09763296693563461}
+{"call": 47387, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nn2)c(F)c1", "score": -0.8069565296173096, "best_so_far": 0.09763296693563461}
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+{"call": 47390, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nn2)c(F)c1", "score": -0.8081684708595276, "best_so_far": 0.09763296693563461}
+{"call": 47391, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8001062870025635, "best_so_far": 0.09763296693563461}
+{"call": 47392, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8078743815422058, "best_so_far": 0.09763296693563461}
+{"call": 47393, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8123242855072021, "best_so_far": 0.09763296693563461}
+{"call": 47394, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8123379945755005, "best_so_far": 0.09763296693563461}
+{"call": 47395, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8078661561012268, "best_so_far": 0.09763296693563461}
+{"call": 47396, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8078588247299194, "best_so_far": 0.09763296693563461}
+{"call": 47397, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8552302718162537, "best_so_far": 0.09763296693563461}
+{"call": 47398, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8123189210891724, "best_so_far": 0.09763296693563461}
+{"call": 47399, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8016356229782104, "best_so_far": 0.09763296693563461}
+{"call": 47400, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8690414428710938, "best_so_far": 0.09763296693563461}
+{"call": 47401, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8139161467552185, "best_so_far": 0.09763296693563461}
+{"call": 47402, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7965179681777954, "best_so_far": 0.09763296693563461}
+{"call": 47403, "smiles": "O=C(CS(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(F)cc1", "score": -1.4616621732711792, "best_so_far": 0.09763296693563461}
+{"call": 47404, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -0.9247560501098633, "best_so_far": 0.09763296693563461}
+{"call": 47405, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5154988765716553, "best_so_far": 0.09763296693563461}
+{"call": 47406, "smiles": "CC[NH+]1CCC(NC(=O)Nc2nnc(C)s2)CC1", "score": -1.1917461156845093, "best_so_far": 0.09763296693563461}
+{"call": 47407, "smiles": "CCCCc1ccc(OCCC(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1", "score": -1.5443617105484009, "best_so_far": 0.09763296693563461}
+{"call": 47408, "smiles": "Cc1noc(Cc2ccc(C(=O)N3CC[C@@H](C)C3)cc2)n1", "score": -1.1121025085449219, "best_so_far": 0.09763296693563461}
+{"call": 47409, "smiles": "O=C(NCCc1ccccc1Br)N1CCOC2(CCOCC2)C1", "score": -1.4278837442398071, "best_so_far": 0.09763296693563461}
+{"call": 47410, "smiles": "O=C(NCCc1ccccc1)c1cc2c([nH]c1=O)CCCC2", "score": -1.1376993656158447, "best_so_far": 0.09763296693563461}
+{"call": 47411, "smiles": "Cc1cc(-c2ccccc2)ccc1NC(=O)Cc1ccccc1", "score": -1.4074944257736206, "best_so_far": 0.09763296693563461}
+{"call": 47412, "smiles": "CC(=O)NC1CCC(C[NH+]2CCOC3(CCCC3)C2)CC1", "score": -1.570412516593933, "best_so_far": 0.09763296693563461}
+{"call": 47413, "smiles": "Cc1ccc(CNC(=O)c2cc3ccccc3s2)cc1N", "score": -0.9739853739738464, "best_so_far": 0.09763296693563461}
+{"call": 47414, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1126707792282104, "best_so_far": 0.09763296693563461}
+{"call": 47415, "smiles": "O=C(CNc1ccccc1)NCc1ccccc1", "score": -1.7338573932647705, "best_so_far": 0.09763296693563461}
+{"call": 47416, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccncc1O", "score": -1.0409455299377441, "best_so_far": 0.09763296693563461}
+{"call": 47417, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0426323413848877, "best_so_far": 0.09763296693563461}
+{"call": 47418, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5285325050354004, "best_so_far": 0.09763296693563461}
+{"call": 47419, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9898877143859863, "best_so_far": 0.09763296693563461}
+{"call": 47420, "smiles": "CC1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3503670692443848, "best_so_far": 0.09763296693563461}
+{"call": 47421, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6267483234405518, "best_so_far": 0.09763296693563461}
+{"call": 47422, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0241689682006836, "best_so_far": 0.09763296693563461}
+{"call": 47423, "smiles": "Cc1ccc(NCc2ccc(-c3ccc(N)cc3)cc2)cc1", "score": -1.3180168867111206, "best_so_far": 0.09763296693563461}
+{"call": 47424, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0833817720413208, "best_so_far": 0.09763296693563461}
+{"call": 47425, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3cccc(Br)c3)n2)n1", "score": -0.9581887125968933, "best_so_far": 0.09763296693563461}
+{"call": 47426, "smiles": "CC1CCN(c2ccc(NC(=O)C3CCOCC3)c(F)c2)CC1", "score": -1.0218167304992676, "best_so_far": 0.09763296693563461}
+{"call": 47427, "smiles": "Cc1cccc(CN2CCN(Cc3ccc(F)cc3)CC2)c1", "score": -1.5145126581192017, "best_so_far": 0.09763296693563461}
+{"call": 47428, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "score": -0.8742618560791016, "best_so_far": 0.09763296693563461}
+{"call": 47429, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1578847169876099, "best_so_far": 0.09763296693563461}
+{"call": 47430, "smiles": "Fc1ccc(Oc2ccc(Cl)cc2CN2CCOCC2)cc1", "score": -1.22012460231781, "best_so_far": 0.09763296693563461}
+{"call": 47431, "smiles": "O=C(Cc1ccc(N2CCOCC2)cc1)Nc1ccccc1Br", "score": -1.2032798528671265, "best_so_far": 0.09763296693563461}
+{"call": 47432, "smiles": "CCCCc1ccc(C(=O)NC[C@H]2CCCCO2)cc1", "score": -1.6652270555496216, "best_so_far": 0.09763296693563461}
+{"call": 47433, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@@H]2c2cccc(Br)c2)C1", "score": -1.0636680126190186, "best_so_far": 0.09763296693563461}
+{"call": 47434, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(N)cc2)cc1", "score": -1.5312716960906982, "best_so_far": 0.09763296693563461}
+{"call": 47435, "smiles": "Cc1ccc(NC(=O)c2cn[nH]c2-c2cccs2)cc1F", "score": -0.8856269717216492, "best_so_far": 0.09763296693563461}
+{"call": 47436, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)cc1C", "score": -1.327260136604309, "best_so_far": 0.09763296693563461}
+{"call": 47437, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)c1ccc2nc[nH]c2c1", "score": -0.9110410213470459, "best_so_far": 0.09763296693563461}
+{"call": 47438, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7467594146728516, "best_so_far": 0.09763296693563461}
+{"call": 47439, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1", "score": -1.1779394149780273, "best_so_far": 0.09763296693563461}
+{"call": 47440, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.9961270689964294, "best_so_far": 0.09763296693563461}
+{"call": 47441, "smiles": "O=C(c1ccccc1)N1CCNCC1", "score": -1.7865636348724365, "best_so_far": 0.09763296693563461}
+{"call": 47442, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9666685461997986, "best_so_far": 0.09763296693563461}
+{"call": 47443, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1049630641937256, "best_so_far": 0.09763296693563461}
+{"call": 47444, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc21", "score": -0.6385660171508789, "best_so_far": 0.09763296693563461}
+{"call": 47445, "smiles": "O=C(c1ccccc1S)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1489818096160889, "best_so_far": 0.09763296693563461}
+{"call": 47446, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.5784773826599121, "best_so_far": 0.09763296693563461}
+{"call": 47447, "smiles": "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2146873474121094, "best_so_far": 0.09763296693563461}
+{"call": 47448, "smiles": "CC[C@H](C)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.3294947147369385, "best_so_far": 0.09763296693563461}
+{"call": 47449, "smiles": "CCCCCCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.4993435144424438, "best_so_far": 0.09763296693563461}
+{"call": 47450, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4895458221435547, "best_so_far": 0.09763296693563461}
+{"call": 47451, "smiles": "O=C(NCc1cc2ccccc2[nH]1)c1ccc(F)c(Br)c1", "score": -0.8927718997001648, "best_so_far": 0.09763296693563461}
+{"call": 47452, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.372158169746399, "best_so_far": 0.09763296693563461}
+{"call": 47453, "smiles": "Cc1ccc(C(=O)CNC(=O)c2cccc(F)c2)cc1", "score": -1.3820617198944092, "best_so_far": 0.09763296693563461}
+{"call": 47454, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.2563765048980713, "best_so_far": 0.09763296693563461}
+{"call": 47455, "smiles": "Cc1cccc(-c2ccc(NCc3ccc(N)cc3)cc2)c1", "score": -1.3247677087783813, "best_so_far": 0.09763296693563461}
+{"call": 47456, "smiles": "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "score": -1.1208255290985107, "best_so_far": 0.09763296693563461}
+{"call": 47457, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9187431335449219, "best_so_far": 0.09763296693563461}
+{"call": 47458, "smiles": "O=C(NC1CCN(c2cccc(Br)c2)CC1)N1CCCCCC1", "score": -1.09656822681427, "best_so_far": 0.09763296693563461}
+{"call": 47459, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1305252313613892, "best_so_far": 0.09763296693563461}
+{"call": 47460, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9292503595352173, "best_so_far": 0.09763296693563461}
+{"call": 47461, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8925358653068542, "best_so_far": 0.09763296693563461}
+{"call": 47462, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1096800565719604, "best_so_far": 0.09763296693563461}
+{"call": 47463, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.1642452478408813, "best_so_far": 0.09763296693563461}
+{"call": 47464, "smiles": "O=C(N[C@H]1CCCOCC1)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.490838885307312, "best_so_far": 0.09763296693563461}
+{"call": 47465, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(C(F)(F)F)cc1", "score": -0.8682363629341125, "best_so_far": 0.09763296693563461}
+{"call": 47466, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.843675434589386, "best_so_far": 0.09763296693563461}
+{"call": 47467, "smiles": "O=C(c1ccc(F)cc1)N1CCC(C(O)c2ccccc2)CC1", "score": -1.1414940357208252, "best_so_far": 0.09763296693563461}
+{"call": 47468, "smiles": "Nc1ccccc1C(=O)N1CCC(Oc2ccc(O)cc2)CC1", "score": -1.1972962617874146, "best_so_far": 0.09763296693563461}
+{"call": 47469, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC[C@H](Oc2ccccc2F)C1", "score": -1.121558666229248, "best_so_far": 0.09763296693563461}
+{"call": 47470, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.38074788451194763, "best_so_far": 0.09763296693563461}
+{"call": 47471, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc([O-])cc3)CC2)cc1", "score": -1.1753281354904175, "best_so_far": 0.09763296693563461}
+{"call": 47472, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0499267578125, "best_so_far": 0.09763296693563461}
+{"call": 47473, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.021660327911377, "best_so_far": 0.09763296693563461}
+{"call": 47474, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.007492184638977, "best_so_far": 0.09763296693563461}
+{"call": 47475, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccc(F)c(F)c1)[C@H]1CCCO1", "score": -1.059661865234375, "best_so_far": 0.09763296693563461}
+{"call": 47476, "smiles": "O=C(Nc1ccn(C2CCCC2)n1)c1ccc(O)c(Cl)c1", "score": -0.9924311637878418, "best_so_far": 0.09763296693563461}
+{"call": 47477, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210387170314789, "best_so_far": 0.09763296693563461}
+{"call": 47478, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8400848507881165, "best_so_far": 0.09763296693563461}
+{"call": 47479, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.004145622253418, "best_so_far": 0.09763296693563461}
+{"call": 47480, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.3536810874938965, "best_so_far": 0.09763296693563461}
+{"call": 47481, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0483111143112183, "best_so_far": 0.09763296693563461}
+{"call": 47482, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0230032205581665, "best_so_far": 0.09763296693563461}
+{"call": 47483, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3F)cc2)nc1", "score": -0.9578244090080261, "best_so_far": 0.09763296693563461}
+{"call": 47484, "smiles": "C[C@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0906872749328613, "best_so_far": 0.09763296693563461}
+{"call": 47485, "smiles": "O=C(Nc1ccc2sccc2c1)c1ccc(-n2cccn2)cc1", "score": -1.0483248233795166, "best_so_far": 0.09763296693563461}
+{"call": 47486, "smiles": "CC(C)C(C)(C)c1ccc(NC(=O)N2CCOCC2)cc1", "score": -1.373398780822754, "best_so_far": 0.09763296693563461}
+{"call": 47487, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2[nH]cnc2c1", "score": -0.8911387920379639, "best_so_far": 0.09763296693563461}
+{"call": 47488, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)c2ccc(F)c(F)c2)cn1", "score": -1.097347378730774, "best_so_far": 0.09763296693563461}
+{"call": 47489, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1F", "score": -1.1219900846481323, "best_so_far": 0.09763296693563461}
+{"call": 47490, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1c[nH+]c2ccccn12", "score": -1.1037623882293701, "best_so_far": 0.09763296693563461}
+{"call": 47491, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9780125617980957, "best_so_far": 0.09763296693563461}
+{"call": 47492, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.279662013053894, "best_so_far": 0.09763296693563461}
+{"call": 47493, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9961653351783752, "best_so_far": 0.09763296693563461}
+{"call": 47494, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9960209727287292, "best_so_far": 0.09763296693563461}
+{"call": 47495, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cc1", "score": -1.107470989227295, "best_so_far": 0.09763296693563461}
+{"call": 47496, "smiles": "Cc1cccc(NC(=O)c2ccc(F)cc2)c1C(=O)O", "score": -1.154658317565918, "best_so_far": 0.09763296693563461}
+{"call": 47497, "smiles": "Cc1cc(NC(=O)c2ccc(Cl)cc2)n(C2CCCC2)n1", "score": -0.9447391033172607, "best_so_far": 0.09763296693563461}
+{"call": 47498, "smiles": "Cc1cc(F)ccc1C(=O)NCC[NH+]1CCc2ccccc2C1", "score": -0.949108898639679, "best_so_far": 0.09763296693563461}
+{"call": 47499, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.6129432916641235, "best_so_far": 0.09763296693563461}
+{"call": 47500, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8107985854148865, "best_so_far": 0.09763296693563461}
+{"call": 47501, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.8558639883995056, "best_so_far": 0.09763296693563461}
+{"call": 47502, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.45572659373283386, "best_so_far": 0.09763296693563461}
+{"call": 47503, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41829976439476013, "best_so_far": 0.09763296693563461}
+{"call": 47504, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3495718240737915, "best_so_far": 0.09763296693563461}
+{"call": 47505, "smiles": "O=C(c1cc(F)ccc1F)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.33576029539108276, "best_so_far": 0.09763296693563461}
+{"call": 47506, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.5476549863815308, "best_so_far": 0.09763296693563461}
+{"call": 47507, "smiles": "O=C(NCc1ccc(F)c(F)c1)[C@@H]1CC[NH+]2CCC[C@H]2C1", "score": -0.8924699425697327, "best_so_far": 0.09763296693563461}
+{"call": 47508, "smiles": "Cc1cc(CNC(=O)N2CC[NH+]3CCC[C@H]3C2)ccc1Br", "score": -0.9791083335876465, "best_so_far": 0.09763296693563461}
+{"call": 47509, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8044092059135437, "best_so_far": 0.09763296693563461}
+{"call": 47510, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.9020285606384277, "best_so_far": 0.09763296693563461}
+{"call": 47511, "smiles": "Cc1ccc(CNC(=O)c2cc3cnccc3o2)cc1Br", "score": -0.959668755531311, "best_so_far": 0.09763296693563461}
+{"call": 47512, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2n[nH]nc2c1", "score": -0.7400726079940796, "best_so_far": 0.09763296693563461}
+{"call": 47513, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)c1ccc2nc[nH]c2c1", "score": -0.7227827906608582, "best_so_far": 0.09763296693563461}
+{"call": 47514, "smiles": "O=C(NCc1ccc(O)c(F)c1)c1ccc2scnc2c1", "score": -0.8949998617172241, "best_so_far": 0.09763296693563461}
+{"call": 47515, "smiles": "Cn1cc(NC(=O)c2ccc(F)cc2)c(C2CCCC2)n1", "score": -1.004928708076477, "best_so_far": 0.09763296693563461}
+{"call": 47516, "smiles": "Cc1ccc(C(=O)Nc2cc(C)nn2C2CCCC2)cc1", "score": -1.1012734174728394, "best_so_far": 0.09763296693563461}
+{"call": 47517, "smiles": "Cc1cc(NC(=O)c2ccc(Cl)cc2)n(C2CCCC2)n1", "score": -0.9486457109451294, "best_so_far": 0.09763296693563461}
+{"call": 47518, "smiles": "Cc1cc(NC(=O)c2ccc(Br)cc2)n(C2CCCC2)n1", "score": -0.9299598336219788, "best_so_far": 0.09763296693563461}
+{"call": 47519, "smiles": "[NH3+]c1cc(F)ccc1C(=O)NCC[NH+]1CCC2(CCC2)C1", "score": -1.290543556213379, "best_so_far": 0.09763296693563461}
+{"call": 47520, "smiles": "O=C(NCCc1cc(F)ccc1Cl)c1ccc(O)cc1F", "score": -0.8140673637390137, "best_so_far": 0.09763296693563461}
+{"call": 47521, "smiles": "Cc1ccc(C(=O)NCCc2cc(F)ccc2F)c(O)c1", "score": -0.9952866435050964, "best_so_far": 0.09763296693563461}
+{"call": 47522, "smiles": "Cc1ccc(C(=O)NCCc2cc(Br)ccc2F)c(C)c1", "score": -0.8449660539627075, "best_so_far": 0.09763296693563461}
+{"call": 47523, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)cc2)cc1", "score": -1.0348917245864868, "best_so_far": 0.09763296693563461}
+{"call": 47524, "smiles": "Cc1ccccc1-c1ccc(C(=O)Nc2ccc(Br)cc2)cc1", "score": -1.0073353052139282, "best_so_far": 0.09763296693563461}
+{"call": 47525, "smiles": "Cc1cccc(NC(=O)c2ccc(-c3ccccc3C)cc2)c1", "score": -1.158447027206421, "best_so_far": 0.09763296693563461}
+{"call": 47526, "smiles": "O=C(Nc1ccc(Cl)nc1)c1ccc(-c2ccccc2F)cc1", "score": -0.98643559217453, "best_so_far": 0.09763296693563461}
+{"call": 47527, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.9849631190299988, "best_so_far": 0.09763296693563461}
+{"call": 47528, "smiles": "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -1.0142855644226074, "best_so_far": 0.09763296693563461}
+{"call": 47529, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.9231771230697632, "best_so_far": 0.09763296693563461}
+{"call": 47530, "smiles": "Cc1cnccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9382522702217102, "best_so_far": 0.09763296693563461}
+{"call": 47531, "smiles": "O=C(c1cc(F)ccc1F)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.33576175570487976, "best_so_far": 0.09763296693563461}
+{"call": 47532, "smiles": "O=C(c1cc(F)ccc1F)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.3390360176563263, "best_so_far": 0.09763296693563461}
+{"call": 47533, "smiles": "O=C(c1cc(F)ccc1F)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.339027464389801, "best_so_far": 0.09763296693563461}
+{"call": 47534, "smiles": "O=C(c1cc(F)ccc1F)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.34456005692481995, "best_so_far": 0.09763296693563461}
+{"call": 47535, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34612616896629333, "best_so_far": 0.09763296693563461}
+{"call": 47536, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3495631217956543, "best_so_far": 0.09763296693563461}
+{"call": 47537, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34159499406814575, "best_so_far": 0.09763296693563461}
+{"call": 47538, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.340462327003479, "best_so_far": 0.09763296693563461}
+{"call": 47539, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.413131982088089, "best_so_far": 0.09763296693563461}
+{"call": 47540, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210943281650543, "best_so_far": 0.09763296693563461}
+{"call": 47541, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42104923725128174, "best_so_far": 0.09763296693563461}
+{"call": 47542, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41906678676605225, "best_so_far": 0.09763296693563461}
+{"call": 47543, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5284245610237122, "best_so_far": 0.09763296693563461}
+{"call": 47544, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.44046130776405334, "best_so_far": 0.09763296693563461}
+{"call": 47545, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.45483091473579407, "best_so_far": 0.09763296693563461}
+{"call": 47546, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.45484456419944763, "best_so_far": 0.09763296693563461}
+{"call": 47547, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.6442883610725403, "best_so_far": 0.09763296693563461}
+{"call": 47548, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.5505886673927307, "best_so_far": 0.09763296693563461}
+{"call": 47549, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.5476094484329224, "best_so_far": 0.09763296693563461}
+{"call": 47550, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.6171441674232483, "best_so_far": 0.09763296693563461}
+{"call": 47551, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5124907493591309, "best_so_far": 0.09763296693563461}
+{"call": 47552, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5230759382247925, "best_so_far": 0.09763296693563461}
+{"call": 47553, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5230766534805298, "best_so_far": 0.09763296693563461}
+{"call": 47554, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5172319412231445, "best_so_far": 0.09763296693563461}
+{"call": 47555, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)c1ccc2nc[nH]c2c1", "score": -0.8174200057983398, "best_so_far": 0.09763296693563461}
+{"call": 47556, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)c1ccc2nc[nH]c2c1", "score": -0.8137444257736206, "best_so_far": 0.09763296693563461}
+{"call": 47557, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)c1ccc2nc[nH]c2c1", "score": -0.724492073059082, "best_so_far": 0.09763296693563461}
+{"call": 47558, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)c1ccc2nc[nH]c2c1", "score": -0.7226037383079529, "best_so_far": 0.09763296693563461}
+{"call": 47559, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2n[nH]nc2c1", "score": -0.7400836944580078, "best_so_far": 0.09763296693563461}
+{"call": 47560, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2n[nH]nc2c1", "score": -0.7078796029090881, "best_so_far": 0.09763296693563461}
+{"call": 47561, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2n[nH]nc2c1", "score": -0.7368015050888062, "best_so_far": 0.09763296693563461}
+{"call": 47562, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2n[nH]nc2c1", "score": -0.7368121147155762, "best_so_far": 0.09763296693563461}
+{"call": 47563, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH2+]C[C@@H]1c1ccccc1", "score": -0.9238491654396057, "best_so_far": 0.09763296693563461}
+{"call": 47564, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.8674838542938232, "best_so_far": 0.09763296693563461}
+{"call": 47565, "smiles": "O=C(CCc1ccccc1)N1CCC(Nc2ccccc2)CC1", "score": -1.5173276662826538, "best_so_far": 0.09763296693563461}
+{"call": 47566, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Br)cc3)on2)n[nH]1", "score": -0.9786635637283325, "best_so_far": 0.09763296693563461}
+{"call": 47567, "smiles": "Cc1ccc(CNC(=O)N2CC[C@H](C3CCOCC3)C2)o1", "score": -1.5220085382461548, "best_so_far": 0.09763296693563461}
+{"call": 47568, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2)c(Cl)c1", "score": -0.9607963562011719, "best_so_far": 0.09763296693563461}
+{"call": 47569, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.0897984504699707, "best_so_far": 0.09763296693563461}
+{"call": 47570, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(-c3nncs3)cc2)CC1", "score": -0.916673481464386, "best_so_far": 0.09763296693563461}
+{"call": 47571, "smiles": "CN1CCN(c2ccc(NCc3cccc(Br)c3)cc2)CC1", "score": -1.1763420104980469, "best_so_far": 0.09763296693563461}
+{"call": 47572, "smiles": "O=C(Cc1ccc(O)cc1)NCc1ccc2[nH]ncc2c1", "score": -1.3775863647460938, "best_so_far": 0.09763296693563461}
+{"call": 47573, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)c1cc(Cl)c[nH]1", "score": -1.0962177515029907, "best_so_far": 0.09763296693563461}
+{"call": 47574, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@@H](O)Cc1ccccc1", "score": -1.4890064001083374, "best_so_far": 0.09763296693563461}
+{"call": 47575, "smiles": "Cc1cc(NC(=O)[C@@]2(C)CCCO2)n(-c2ccccc2)n1", "score": -1.5472917556762695, "best_so_far": 0.09763296693563461}
+{"call": 47576, "smiles": "C[C@@H]1CCCC[NH+]1CC(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.2494404315948486, "best_so_far": 0.09763296693563461}
+{"call": 47577, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.1099247932434082, "best_so_far": 0.09763296693563461}
+{"call": 47578, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1Cl", "score": -0.8902852535247803, "best_so_far": 0.09763296693563461}
+{"call": 47579, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2020690441131592, "best_so_far": 0.09763296693563461}
+{"call": 47580, "smiles": "O=C(c1ccc(I)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9174725413322449, "best_so_far": 0.09763296693563461}
+{"call": 47581, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.6168058514595032, "best_so_far": 0.09763296693563461}
+{"call": 47582, "smiles": "O=C(C(O)=Nc1cccc(Cl)c1)N1CCC(Cc2ccccc2)CC1", "score": -1.0373356342315674, "best_so_far": 0.09763296693563461}
+{"call": 47583, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3cc(C)on3)n2)cc1", "score": -1.1878314018249512, "best_so_far": 0.09763296693563461}
+{"call": 47584, "smiles": "O=C(NC1CC(F)(F)C1)N1CCOC[C@H]1c1ccccc1", "score": -1.3213399648666382, "best_so_far": 0.09763296693563461}
+{"call": 47585, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3960721492767334, "best_so_far": 0.09763296693563461}
+{"call": 47586, "smiles": "O=C(Nc1ccc(O)cc1)N1CCC[C@H](c2ccccc2)CC1", "score": -1.3892412185668945, "best_so_far": 0.09763296693563461}
+{"call": 47587, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Br)CC1", "score": -1.0362913608551025, "best_so_far": 0.09763296693563461}
+{"call": 47588, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2cc(Br)ccc2s1", "score": -0.951699435710907, "best_so_far": 0.09763296693563461}
+{"call": 47589, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.0945336818695068, "best_so_far": 0.09763296693563461}
+{"call": 47590, "smiles": "C[C@@H]1CCN(c2nc(C(=O)Nc3ccc(Br)cc3)cs2)C1", "score": -0.8703489899635315, "best_so_far": 0.09763296693563461}
+{"call": 47591, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)o1", "score": -1.031052827835083, "best_so_far": 0.09763296693563461}
+{"call": 47592, "smiles": "Cc1nc(NCc2ccccc2)cc(-c2ccc(Br)cc2)n1", "score": -0.9027397632598877, "best_so_far": 0.09763296693563461}
+{"call": 47593, "smiles": "O=C(Nc1ccccc1Cl)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8762126564979553, "best_so_far": 0.09763296693563461}
+{"call": 47594, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)cs2)cc1", "score": -1.30118989944458, "best_so_far": 0.09763296693563461}
+{"call": 47595, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5799458622932434, "best_so_far": 0.09763296693563461}
+{"call": 47596, "smiles": "O=C(c1ccccc1F)N1CCC(Cc2ccc(Br)cc2)CC1", "score": -1.0181307792663574, "best_so_far": 0.09763296693563461}
+{"call": 47597, "smiles": "Nc1cccc(C[NH+]2CCC(Oc3ccc(F)cc3)CC2)n1", "score": -1.2361725568771362, "best_so_far": 0.09763296693563461}
+{"call": 47598, "smiles": "Cc1cc(NC(=O)C2CCCC2)n(-c2ccc(F)cc2)n1", "score": -1.1304742097854614, "best_so_far": 0.09763296693563461}
+{"call": 47599, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2836922407150269, "best_so_far": 0.09763296693563461}
+{"call": 47600, "smiles": "Cc1ccc(CC(O)=NC(C)C(=O)Nc2ccc(C)cc2)cc1", "score": -1.270660400390625, "best_so_far": 0.09763296693563461}
+{"call": 47601, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.522863507270813, "best_so_far": 0.09763296693563461}
+{"call": 47602, "smiles": "Oc1ccc(OCC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.3824541568756104, "best_so_far": 0.09763296693563461}
+{"call": 47603, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354413032531738, "best_so_far": 0.09763296693563461}
+{"call": 47604, "smiles": "Cc1cc(NC2CCN(C(=O)c3csc(C)n3)CC2)no1", "score": -0.9251046180725098, "best_so_far": 0.09763296693563461}
+{"call": 47605, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2[nH]ccc2c1", "score": -1.1146607398986816, "best_so_far": 0.09763296693563461}
+{"call": 47606, "smiles": "Cc1nnc(-c2ccc(C(=O)Nc3nnc(C)s3)cc2)o1", "score": -0.8163853883743286, "best_so_far": 0.09763296693563461}
+{"call": 47607, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)ns1", "score": -0.9734009504318237, "best_so_far": 0.09763296693563461}
+{"call": 47608, "smiles": "Fc1ccc(C[C@@H]2CCCCN2Cc2ccc(F)cc2)cc1", "score": -1.1882596015930176, "best_so_far": 0.09763296693563461}
+{"call": 47609, "smiles": "c1ccc(Cc2nc(C3CCN(c4ccccc4)CC3)n[nH]2)cc1", "score": -1.0703974962234497, "best_so_far": 0.09763296693563461}
+{"call": 47610, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n1", "score": -1.0306103229522705, "best_so_far": 0.09763296693563461}
+{"call": 47611, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC(C2CCOCC2)CC1", "score": -0.9353358149528503, "best_so_far": 0.09763296693563461}
+{"call": 47612, "smiles": "Cc1nn(C)c2cc(C(=O)NCC3CCOCC3)ccc12", "score": -0.9645631909370422, "best_so_far": 0.09763296693563461}
+{"call": 47613, "smiles": "O=C(NC1CCOCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.9428743124008179, "best_so_far": 0.09763296693563461}
+{"call": 47614, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(F)c1", "score": -1.0427736043930054, "best_so_far": 0.09763296693563461}
+{"call": 47615, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccccc1)N1CCc2occc2C1", "score": -1.1154638528823853, "best_so_far": 0.09763296693563461}
+{"call": 47616, "smiles": "Cc1ccc(Cl)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -0.9740549921989441, "best_so_far": 0.09763296693563461}
+{"call": 47617, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@H](c2ccccc2)C1", "score": -0.9069720506668091, "best_so_far": 0.09763296693563461}
+{"call": 47618, "smiles": "Brc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1Br", "score": -1.2006882429122925, "best_so_far": 0.09763296693563461}
+{"call": 47619, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4894421100616455, "best_so_far": 0.09763296693563461}
+{"call": 47620, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3I)CC2)cc1", "score": -0.925063967704773, "best_so_far": 0.09763296693563461}
+{"call": 47621, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2[nH]1", "score": -0.939452052116394, "best_so_far": 0.09763296693563461}
+{"call": 47622, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)cc1", "score": -0.9353113770484924, "best_so_far": 0.09763296693563461}
+{"call": 47623, "smiles": "C[C@@H]1CCCN(C(=O)N2CCN(C(=O)c3cccs3)CC2)C1", "score": -1.0513538122177124, "best_so_far": 0.09763296693563461}
+{"call": 47624, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.1225422620773315, "best_so_far": 0.09763296693563461}
+{"call": 47625, "smiles": "C[NH+]1CCN(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1", "score": -1.2390639781951904, "best_so_far": 0.09763296693563461}
+{"call": 47626, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.1390107870101929, "best_so_far": 0.09763296693563461}
+{"call": 47627, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6697887182235718, "best_so_far": 0.09763296693563461}
+{"call": 47628, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0761854648590088, "best_so_far": 0.09763296693563461}
+{"call": 47629, "smiles": "Cc1ccccc1OC1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.1635981798171997, "best_so_far": 0.09763296693563461}
+{"call": 47630, "smiles": "CCC1CCN(C(=O)c2ccc(-c3ccc(F)cc3)nc2)CC1", "score": -0.9767487049102783, "best_so_far": 0.09763296693563461}
+{"call": 47631, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "score": -0.6932576894760132, "best_so_far": 0.09763296693563461}
+{"call": 47632, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "score": -0.7809529900550842, "best_so_far": 0.09763296693563461}
+{"call": 47633, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1", "score": -0.8129401206970215, "best_so_far": 0.09763296693563461}
+{"call": 47634, "smiles": "Cc1ccc(C(=O)Nc2csc(-c3ccc(F)cc3)n2)s1", "score": -0.9802362322807312, "best_so_far": 0.09763296693563461}
+{"call": 47635, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1I", "score": -0.8437169790267944, "best_so_far": 0.09763296693563461}
+{"call": 47636, "smiles": "O=C(c1ccc(F)cc1F)N1CCC[C@@H](Cc2ccccc2)C1", "score": -1.0156173706054688, "best_so_far": 0.09763296693563461}
+{"call": 47637, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)C2)c(F)c1", "score": -1.0443856716156006, "best_so_far": 0.09763296693563461}
+{"call": 47638, "smiles": "Cc1cc(C)cc(CNC2CCCN(c3ccccc3)C2)c1", "score": -1.3013877868652344, "best_so_far": 0.09763296693563461}
+{"call": 47639, "smiles": "Cc1nc2cc(CNC(=O)c3ccc(I)cc3)ccc2o1", "score": -0.9529614448547363, "best_so_far": 0.09763296693563461}
+{"call": 47640, "smiles": "O=CNc1ccn(-c2ccc(Cl)cc2)n1", "score": -1.6468315124511719, "best_so_far": 0.09763296693563461}
+{"call": 47641, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.3372050523757935, "best_so_far": 0.09763296693563461}
+{"call": 47642, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9995565414428711, "best_so_far": 0.09763296693563461}
+{"call": 47643, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCN(c3ccc(C)s3)C2)no1", "score": -1.1553694009780884, "best_so_far": 0.09763296693563461}
+{"call": 47644, "smiles": "Cc1cc(NC(=O)N2CCC(c3csc(C)n3)CC2)no1", "score": -0.9080401062965393, "best_so_far": 0.09763296693563461}
+{"call": 47645, "smiles": "Cc1cc(N2CCC(NC(=O)c3ccc(C)s3)CC2)no1", "score": -1.0565072298049927, "best_so_far": 0.09763296693563461}
+{"call": 47646, "smiles": "Cc1ccc(C(=O)NC2CCN(c3cc(Br)cs3)CC2)s1", "score": -0.831209123134613, "best_so_far": 0.09763296693563461}
+{"call": 47647, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc([NH3+])cc3)CC2)cc1", "score": -1.1585791110992432, "best_so_far": 0.09763296693563461}
+{"call": 47648, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc([O-])cc3)CC2)cc1", "score": -1.2950373888015747, "best_so_far": 0.09763296693563461}
+{"call": 47649, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2167932987213135, "best_so_far": 0.09763296693563461}
+{"call": 47650, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1", "score": -0.93236243724823, "best_so_far": 0.09763296693563461}
+{"call": 47651, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCOCC3)CC2)c(Cl)c1", "score": -1.0037567615509033, "best_so_far": 0.09763296693563461}
+{"call": 47652, "smiles": "O=C(Nc1ccc(O)cc1Cl)N1CC[NH+](C2CCOCC2)CC1", "score": -1.0416349172592163, "best_so_far": 0.09763296693563461}
+{"call": 47653, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCC[NH+](C3CCOCC3)C2)c(F)c1", "score": -1.0590896606445312, "best_so_far": 0.09763296693563461}
+{"call": 47654, "smiles": "Cc1cc(Cl)ccc1N1CCN(C(=O)NC2CCOCC2)CC1", "score": -1.0695430040359497, "best_so_far": 0.09763296693563461}
+{"call": 47655, "smiles": "Cc1ccc(C(=O)CNC(=O)c2ccc(Cl)cc2)cc1", "score": -1.3110631704330444, "best_so_far": 0.09763296693563461}
+{"call": 47656, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)on1", "score": -1.2574883699417114, "best_so_far": 0.09763296693563461}
+{"call": 47657, "smiles": "Cn1cc(NC(=O)c2conc2-c2ccc(F)cc2)cn1", "score": -1.0789992809295654, "best_so_far": 0.09763296693563461}
+{"call": 47658, "smiles": "Cc1nc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)cs1", "score": -1.0043927431106567, "best_so_far": 0.09763296693563461}
+{"call": 47659, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5080837607383728, "best_so_far": 0.09763296693563461}
+{"call": 47660, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.3973446488380432, "best_so_far": 0.09763296693563461}
+{"call": 47661, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.4688551723957062, "best_so_far": 0.09763296693563461}
+{"call": 47662, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7449106574058533, "best_so_far": 0.09763296693563461}
+{"call": 47663, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)o1", "score": -0.9564589262008667, "best_so_far": 0.09763296693563461}
+{"call": 47664, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(C)o3)s2)cc1", "score": -0.9899610280990601, "best_so_far": 0.09763296693563461}
+{"call": 47665, "smiles": "Cc1ccc(C(=O)Nc2csc(-c3ccc(Cl)cc3)n2)s1", "score": -0.816322922706604, "best_so_far": 0.09763296693563461}
+{"call": 47666, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(C)s3)s2)cc1", "score": -0.8219091296195984, "best_so_far": 0.09763296693563461}
+{"call": 47667, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)s1", "score": -0.6679554581642151, "best_so_far": 0.09763296693563461}
+{"call": 47668, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "score": -0.7481565475463867, "best_so_far": 0.09763296693563461}
+{"call": 47669, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0295594930648804, "best_so_far": 0.09763296693563461}
+{"call": 47670, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "score": -0.6869148015975952, "best_so_far": 0.09763296693563461}
+{"call": 47671, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)o1", "score": -0.9487165212631226, "best_so_far": 0.09763296693563461}
+{"call": 47672, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)s1", "score": -0.7561244964599609, "best_so_far": 0.09763296693563461}
+{"call": 47673, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)o1", "score": -0.9299741983413696, "best_so_far": 0.09763296693563461}
+{"call": 47674, "smiles": "Cc1ncc(C(=O)Nc2csc(-c3ccc(F)cc3)n2)s1", "score": -0.7448394298553467, "best_so_far": 0.09763296693563461}
+{"call": 47675, "smiles": "Cc1cc(N2CCC(NC(=O)c3ccc(C)s3)CC2)no1", "score": -1.0597374439239502, "best_so_far": 0.09763296693563461}
+{"call": 47676, "smiles": "Cc1cc(C(=O)NC2CCN(c3ccc(C)s3)CC2)no1", "score": -1.067511796951294, "best_so_far": 0.09763296693563461}
+{"call": 47677, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccn(C)n3)CC2)s1", "score": -0.9844458699226379, "best_so_far": 0.09763296693563461}
+{"call": 47678, "smiles": "Cc1cc(N2CCC(NC(=O)c3ccc(C)s3)CC2)no1", "score": -1.067259430885315, "best_so_far": 0.09763296693563461}
+{"call": 47679, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H](c2ccccc2)C1", "score": -0.9732328057289124, "best_so_far": 0.09763296693563461}
+{"call": 47680, "smiles": "Cc1cc(O)ccc1NC(=O)N1CCC[C@@H](c2ccccc2)C1", "score": -1.1486166715621948, "best_so_far": 0.09763296693563461}
+{"call": 47681, "smiles": "Cc1cc(F)ccc1NC(=O)[C@H]1CCCN(c2ccccc2)C1", "score": -1.0419714450836182, "best_so_far": 0.09763296693563461}
+{"call": 47682, "smiles": "Nc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3)C2)c(Cl)c1", "score": -0.8923159241676331, "best_so_far": 0.09763296693563461}
+{"call": 47683, "smiles": "Cc1cc(NC(=O)N2CCC(c3ccc(C)o3)CC2)no1", "score": -1.4083514213562012, "best_so_far": 0.09763296693563461}
+{"call": 47684, "smiles": "Cc1cc(NC(=O)N2CCC(c3cnc(C)s3)CC2)no1", "score": -0.9200390577316284, "best_so_far": 0.09763296693563461}
+{"call": 47685, "smiles": "Cc1cc(NC(=O)N2CCC(c3ccn(C)n3)CC2)no1", "score": -1.0903315544128418, "best_so_far": 0.09763296693563461}
+{"call": 47686, "smiles": "Cc1cc(NC(=O)N2CCC(c3ccc(C)o3)CC2)no1", "score": -1.2709574699401855, "best_so_far": 0.09763296693563461}
+{"call": 47687, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2012995481491089, "best_so_far": 0.09763296693563461}
+{"call": 47688, "smiles": "CNc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0144540071487427, "best_so_far": 0.09763296693563461}
+{"call": 47689, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0876997709274292, "best_so_far": 0.09763296693563461}
+{"call": 47690, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1", "score": -0.9220964908599854, "best_so_far": 0.09763296693563461}
+{"call": 47691, "smiles": "CS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.1931588649749756, "best_so_far": 0.09763296693563461}
+{"call": 47692, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3cccnc3F)cc2)CC1", "score": -0.9185373783111572, "best_so_far": 0.09763296693563461}
+{"call": 47693, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3511676788330078, "best_so_far": 0.09763296693563461}
+{"call": 47694, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1", "score": -1.1747878789901733, "best_so_far": 0.09763296693563461}
+{"call": 47695, "smiles": "O=C(Nc1ncccc1O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.045577883720398, "best_so_far": 0.09763296693563461}
+{"call": 47696, "smiles": "Nc1cc(Br)ccc1C(=O)Nc1ccc(N2CCCCC2)nc1", "score": -0.7970219850540161, "best_so_far": 0.09763296693563461}
+{"call": 47697, "smiles": "O=C(c1ccccc1O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.1173206567764282, "best_so_far": 0.09763296693563461}
+{"call": 47698, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.030174970626831, "best_so_far": 0.09763296693563461}
+{"call": 47699, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.167927861213684, "best_so_far": 0.09763296693563461}
+{"call": 47700, "smiles": "c1ccc(-c2nnc(C[NH+]3CCN(c4ccccc4)CC3)o2)cc1", "score": -1.2770156860351562, "best_so_far": 0.09763296693563461}
+{"call": 47701, "smiles": "O=C(NCc1cc2ccc(Cl)cc2o1)N1CCC(O)CC1", "score": -1.123633623123169, "best_so_far": 0.09763296693563461}
+{"call": 47702, "smiles": "CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)c(C)c2)C1", "score": -1.020742416381836, "best_so_far": 0.09763296693563461}
+{"call": 47703, "smiles": "Cc1nc(N2CCN(C(=O)[C@H]3CCC[C@@H](C)C3)CC2)c2ccccc2n1", "score": -0.4053976833820343, "best_so_far": 0.09763296693563461}
+{"call": 47704, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)nc2)CC1", "score": -0.8819029331207275, "best_so_far": 0.09763296693563461}
+{"call": 47705, "smiles": "C[C@H]1CN(C(=O)Nc2ccc(F)cc2)CC[C@H]1C(=O)[O-]", "score": -1.1144765615463257, "best_so_far": 0.09763296693563461}
+{"call": 47706, "smiles": "Cc1ccc(CC(=O)N[C@H]2CCC[C@H]2c2ccccc2)o1", "score": -1.517093539237976, "best_so_far": 0.09763296693563461}
+{"call": 47707, "smiles": "O=C(NC[C@@H]1CC=CCC1)N[C@@H]1CC12CCC2", "score": -1.6998705863952637, "best_so_far": 0.09763296693563461}
+{"call": 47708, "smiles": "Cc1ccc(NCC2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.318315029144287, "best_so_far": 0.09763296693563461}
+{"call": 47709, "smiles": "Cc1cc(-c2ccccc2)ccc1NC(=O)c1ccc(Cl)cc1", "score": -1.0250095129013062, "best_so_far": 0.09763296693563461}
+{"call": 47710, "smiles": "O=C(Cc1cn2ccccc2[nH+]1)NCc1ccc(Br)cc1", "score": -1.324230670928955, "best_so_far": 0.09763296693563461}
+{"call": 47711, "smiles": "Cc1ccc(N2CCN(C(=O)COc3ccccc3)CC2)cc1", "score": -1.4681096076965332, "best_so_far": 0.09763296693563461}
+{"call": 47712, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.2824631929397583, "best_so_far": 0.09763296693563461}
+{"call": 47713, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(F)cc1", "score": -1.2150894403457642, "best_so_far": 0.09763296693563461}
+{"call": 47714, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.782348096370697, "best_so_far": 0.09763296693563461}
+{"call": 47715, "smiles": "CC1CN(Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.2546480894088745, "best_so_far": 0.09763296693563461}
+{"call": 47716, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.8705032467842102, "best_so_far": 0.09763296693563461}
+{"call": 47717, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1F", "score": -0.9769501090049744, "best_so_far": 0.09763296693563461}
+{"call": 47718, "smiles": "O=C(NCc1ccccc1)N[C@H]1CCC[C@H](O)C1", "score": -1.679169774055481, "best_so_far": 0.09763296693563461}
+{"call": 47719, "smiles": "O=C([O-])CCNC(=O)c1ccc(N2CCCCC2=O)cc1", "score": -1.389654517173767, "best_so_far": 0.09763296693563461}
+{"call": 47720, "smiles": "CC1(NC(=O)N2CCO[C@H](c3ccccc3)C2)CCCCCC1", "score": -1.5150363445281982, "best_so_far": 0.09763296693563461}
+{"call": 47721, "smiles": "C[C@@H]1CN(c2ccc(CNc3ccccc3)cc2)C[C@H](C)O1", "score": -1.5045583248138428, "best_so_far": 0.09763296693563461}
+{"call": 47722, "smiles": "O=C(c1ccc(CN2CCCCC2)cc1)N1CCN=C(O)C1", "score": -1.3997678756713867, "best_so_far": 0.09763296693563461}
+{"call": 47723, "smiles": "O=C(c1ccc(C2CC2)cc1)N1CCN(c2ccccn2)CC1", "score": -1.0279059410095215, "best_so_far": 0.09763296693563461}
+{"call": 47724, "smiles": "O=C(c1ccc(I)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.0024644136428833, "best_so_far": 0.09763296693563461}
+{"call": 47725, "smiles": "Nc1ccc(C(=O)N2CCN(CCN3CCCCC3)CC2)cc1", "score": -1.27262544631958, "best_so_far": 0.09763296693563461}
+{"call": 47726, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(C[C@H]2CCCCO2)CC1", "score": -0.8655333518981934, "best_so_far": 0.09763296693563461}
+{"call": 47727, "smiles": "Cc1ccccc1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1", "score": -1.147419810295105, "best_so_far": 0.09763296693563461}
+{"call": 47728, "smiles": "CCN1CCN(C(=O)c2ccc(N3CCN(C)CC3)cc2)CC1", "score": -1.0423390865325928, "best_so_far": 0.09763296693563461}
+{"call": 47729, "smiles": "COc1ccc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.1114898920059204, "best_so_far": 0.09763296693563461}
+{"call": 47730, "smiles": "CC(C)N=C(O)COc1ccc(C(=O)N2CCOCC2)cc1", "score": -1.501341700553894, "best_so_far": 0.09763296693563461}
+{"call": 47731, "smiles": "O=C(Nc1ccc(F)c(F)c1)C(=O)NC1CCCCC1", "score": -1.3037731647491455, "best_so_far": 0.09763296693563461}
+{"call": 47732, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.0963106155395508, "best_so_far": 0.09763296693563461}
+{"call": 47733, "smiles": "Cc1ccc(NC(=O)[C@H]2CCC[NH+](C3CCCCC3)C2)c(F)c1", "score": -0.9719812273979187, "best_so_far": 0.09763296693563461}
+{"call": 47734, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.1293561458587646, "best_so_far": 0.09763296693563461}
+{"call": 47735, "smiles": "Nc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.201255202293396, "best_so_far": 0.09763296693563461}
+{"call": 47736, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3145121335983276, "best_so_far": 0.09763296693563461}
+{"call": 47737, "smiles": "Cc1ncc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.1606571674346924, "best_so_far": 0.09763296693563461}
+{"call": 47738, "smiles": "C[C@H]1CC[NH+](CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.135496973991394, "best_so_far": 0.09763296693563461}
+{"call": 47739, "smiles": "Cc1ccc(C(=O)N2CCCC[C@@H]2Cc2csc(C)n2)o1", "score": -1.012078881263733, "best_so_far": 0.09763296693563461}
+{"call": 47740, "smiles": "O=C(C1CC[NH+](Cc2ccc(Cl)cc2F)CC1)N1CCOCC1", "score": -0.9434282183647156, "best_so_far": 0.09763296693563461}
+{"call": 47741, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.1488711833953857, "best_so_far": 0.09763296693563461}
+{"call": 47742, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](Cc3ccc(F)cc3)C2)o1", "score": -1.280909776687622, "best_so_far": 0.09763296693563461}
+{"call": 47743, "smiles": "Cc1ccc(NC(=O)N2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.1808680295944214, "best_so_far": 0.09763296693563461}
+{"call": 47744, "smiles": "O=C(N[C@H]1CCC[C@H](O)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0916963815689087, "best_so_far": 0.09763296693563461}
+{"call": 47745, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.1723191738128662, "best_so_far": 0.09763296693563461}
+{"call": 47746, "smiles": "O=C(NCc1cccc(F)c1)N1CCCC[C@H]1C1CCOCC1", "score": -1.2412971258163452, "best_so_far": 0.09763296693563461}
+{"call": 47747, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3Cl)cc2)cc1", "score": -1.0341490507125854, "best_so_far": 0.09763296693563461}
+{"call": 47748, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.1016221046447754, "best_so_far": 0.09763296693563461}
+{"call": 47749, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.1562916040420532, "best_so_far": 0.09763296693563461}
+{"call": 47750, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.8247314691543579, "best_so_far": 0.09763296693563461}
+{"call": 47751, "smiles": "Cc1nnc(CNC(=O)N2CCCC3(CCOCC3)C2)s1", "score": -1.1576361656188965, "best_so_far": 0.09763296693563461}
+{"call": 47752, "smiles": "N#Cc1ccc(CNC(=O)c2ccc(F)c(Br)c2)cc1", "score": -1.0214126110076904, "best_so_far": 0.09763296693563461}
+{"call": 47753, "smiles": "COC(=O)c1ccccc1NC(=O)c1ccccc1", "score": -1.5973479747772217, "best_so_far": 0.09763296693563461}
+{"call": 47754, "smiles": "COc1ccc(C(O)CNC(=O)c2ccoc2C)cc1", "score": -1.5408508777618408, "best_so_far": 0.09763296693563461}
+{"call": 47755, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3658478260040283, "best_so_far": 0.09763296693563461}
+{"call": 47756, "smiles": "C[C@@H]1CN(c2ccc(F)cc2)CC[C@@H]1NC(=O)c1ccccc1", "score": -1.0385510921478271, "best_so_far": 0.09763296693563461}
+{"call": 47757, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1cccc(Br)c1", "score": -1.2817705869674683, "best_so_far": 0.09763296693563461}
+{"call": 47758, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1F", "score": -0.9078736305236816, "best_so_far": 0.09763296693563461}
+{"call": 47759, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.118889331817627, "best_so_far": 0.09763296693563461}
+{"call": 47760, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(CC2CCCCC2)CC1", "score": -0.7789879441261292, "best_so_far": 0.09763296693563461}
+{"call": 47761, "smiles": "O=C(c1cc(F)ccc1[O-])N1CCN(CC2CCCCC2)CC1", "score": -0.9160125851631165, "best_so_far": 0.09763296693563461}
+{"call": 47762, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(C2CCCCC2)CC1", "score": -0.9931274652481079, "best_so_far": 0.09763296693563461}
+{"call": 47763, "smiles": "O=C(C1CC[NH+](Cc2cccc(F)c2F)CC1)N1CCOCC1", "score": -0.9616774916648865, "best_so_far": 0.09763296693563461}
+{"call": 47764, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2F)CC1)N1CCOCC1", "score": -0.9934607744216919, "best_so_far": 0.09763296693563461}
+{"call": 47765, "smiles": "Nc1cc(F)ccc1C(=O)N1CCC(CN2CCOCC2)CC1", "score": -1.004697561264038, "best_so_far": 0.09763296693563461}
+{"call": 47766, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2F)CC1)N1CCOCC1", "score": -1.0132489204406738, "best_so_far": 0.09763296693563461}
+{"call": 47767, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.9223560690879822, "best_so_far": 0.09763296693563461}
+{"call": 47768, "smiles": "O=C(Nc1ccc(O)cc1F)[C@H]1CCC[NH+](C2CCCCC2)C1", "score": -1.026553750038147, "best_so_far": 0.09763296693563461}
+{"call": 47769, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(O)cc1F", "score": -0.9815879464149475, "best_so_far": 0.09763296693563461}
+{"call": 47770, "smiles": "O=C(N[C@@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(F)cc1F", "score": -0.8772377371788025, "best_so_far": 0.09763296693563461}
+{"call": 47771, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1", "score": -1.164907693862915, "best_so_far": 0.09763296693563461}
+{"call": 47772, "smiles": "CN1C(=O)COc2cc(C(=O)N3CCN(C4CCCC4)CC3)ccc21", "score": -0.6767187118530273, "best_so_far": 0.09763296693563461}
+{"call": 47773, "smiles": "O=C(c1ccc(Cl)nc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -0.906313419342041, "best_so_far": 0.09763296693563461}
+{"call": 47774, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)[C@H]2CCCN2)CC1", "score": -1.0302153825759888, "best_so_far": 0.09763296693563461}
+{"call": 47775, "smiles": "Cc1nc(C[C@H]2CCCCN2C(=O)c2cc(C)sn2)no1", "score": -0.769817054271698, "best_so_far": 0.09763296693563461}
+{"call": 47776, "smiles": "Cc1nc(C[C@H]2CCCCN2C(=O)c2cc(C)sn2)no1", "score": -0.8180205225944519, "best_so_far": 0.09763296693563461}
+{"call": 47777, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2Cc2ncc(C)s2)n[nH]1", "score": -0.8063660264015198, "best_so_far": 0.09763296693563461}
+{"call": 47778, "smiles": "Cc1cc(C(=O)N2CCC[C@@H](Cc3ccc(C)s3)C2)no1", "score": -1.079257607460022, "best_so_far": 0.09763296693563461}
+{"call": 47779, "smiles": "N#Cc1ccc(CNC(=O)c2ccc(Cl)c(F)c2)cc1", "score": -1.047005295753479, "best_so_far": 0.09763296693563461}
+{"call": 47780, "smiles": "O=C(NCc1ccc2[nH]ncc2c1)c1cccc2nccnc12", "score": -0.7953906059265137, "best_so_far": 0.09763296693563461}
+{"call": 47781, "smiles": "O=C(NCc1cc2ccccc2[nH]1)N1CCc2ccccc2C1", "score": -1.0432618856430054, "best_so_far": 0.09763296693563461}
+{"call": 47782, "smiles": "C[NH+]1CCC(C)(C(=O)NCc2cc3ccccc3o2)CC1", "score": -1.4012354612350464, "best_so_far": 0.09763296693563461}
+{"call": 47783, "smiles": "O=C(c1ccc(C2CC2)cc1)N1CCN(c2ccccc2)CC1", "score": -1.1239250898361206, "best_so_far": 0.09763296693563461}
+{"call": 47784, "smiles": "O=C(C1CC1)N1CCC(N2CCN(c3ccccc3)CC2)CC1", "score": -1.056789755821228, "best_so_far": 0.09763296693563461}
+{"call": 47785, "smiles": "O=C(c1ccc(C2CC2)cc1)N1CCN(c2ccccn2)CC1", "score": -1.028550624847412, "best_so_far": 0.09763296693563461}
+{"call": 47786, "smiles": "O=C(c1ccc(C2CC2)cc1)N1CCN(c2ncccn2)CC1", "score": -0.9292013645172119, "best_so_far": 0.09763296693563461}
+{"call": 47787, "smiles": "CN1C(=O)COc2cc(C(=O)N3CCN(C4CCCC4)CC3)ccc21", "score": -0.6626124978065491, "best_so_far": 0.09763296693563461}
+{"call": 47788, "smiles": "CN1C(=O)CCc2cc(C(=O)N3CCN(C4CCCC4)CC3)ccc21", "score": -0.6271424293518066, "best_so_far": 0.09763296693563461}
+{"call": 47789, "smiles": "CN1C(=O)CCc2cc(C(=O)N3CCN(C4CCCC4)CC3)ccc21", "score": -0.5681186318397522, "best_so_far": 0.09763296693563461}
+{"call": 47790, "smiles": "CN1C(=O)COc2cc(C(=O)N3CCN(C4CCCC4)CC3)ccc21", "score": -0.6626312136650085, "best_so_far": 0.09763296693563461}
+{"call": 47791, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2Cc2ccc(C)o2)no1", "score": -1.2612608671188354, "best_so_far": 0.09763296693563461}
+{"call": 47792, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2Cc2csc(C)n2)n[nH]1", "score": -0.7612667679786682, "best_so_far": 0.09763296693563461}
+{"call": 47793, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2Cc2nnc(C)s2)no1", "score": -0.8606366515159607, "best_so_far": 0.09763296693563461}
+{"call": 47794, "smiles": "Cc1ccc(CC2CCCCN2C(=O)c2ccc(C)o2)o1", "score": -1.495724081993103, "best_so_far": 0.09763296693563461}
+{"call": 47795, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.6985453367233276, "best_so_far": 0.09763296693563461}
+{"call": 47796, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(C2CCCCC2)CC1", "score": -0.8028915524482727, "best_so_far": 0.09763296693563461}
+{"call": 47797, "smiles": "O=C(c1ccc(Br)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -0.8827996253967285, "best_so_far": 0.09763296693563461}
+{"call": 47798, "smiles": "O=C(C1CCCCC1)N1CCN(Cc2ccc(F)cc2O)CC1", "score": -1.1279257535934448, "best_so_far": 0.09763296693563461}
+{"call": 47799, "smiles": "O=C(NCc1ccc2ncoc2c1)c1cccc2cccnc12", "score": -0.9293531179428101, "best_so_far": 0.09763296693563461}
+{"call": 47800, "smiles": "O=C(NCc1ccc2[nH]ccc2c1)c1nccc2ccccc12", "score": -0.948057234287262, "best_so_far": 0.09763296693563461}
+{"call": 47801, "smiles": "O=C(NCc1ccc2[nH]ccc2c1)c1cccc2cccnc12", "score": -0.9422507286071777, "best_so_far": 0.09763296693563461}
+{"call": 47802, "smiles": "O=C(NCc1ccc2[nH]ccc2c1)c1cccc2cccnc12", "score": -0.9435786008834839, "best_so_far": 0.09763296693563461}
+{"call": 47803, "smiles": "Cc1ccc(C(=O)N2CCCCC2Cc2csc(C)n2)o1", "score": -1.123055338859558, "best_so_far": 0.09763296693563461}
+{"call": 47804, "smiles": "Cc1ccc(C(=O)N2CCCC[C@@H]2Cc2nnc(C)s2)o1", "score": -0.8464633822441101, "best_so_far": 0.09763296693563461}
+{"call": 47805, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2Cc2csc(C)n2)no1", "score": -1.0303128957748413, "best_so_far": 0.09763296693563461}
+{"call": 47806, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2Cc2noc(C)n2)no1", "score": -1.004873275756836, "best_so_far": 0.09763296693563461}
+{"call": 47807, "smiles": "Cc1csc(C(=O)N2CCCC[C@H]2Cc2noc(C)n2)c1", "score": -0.948582649230957, "best_so_far": 0.09763296693563461}
+{"call": 47808, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2Cc2noc(C)n2)no1", "score": -1.1339499950408936, "best_so_far": 0.09763296693563461}
+{"call": 47809, "smiles": "Cc1ccc(C(=O)N2CCCCC2Cc2noc(C)n2)o1", "score": -1.0853837728500366, "best_so_far": 0.09763296693563461}
+{"call": 47810, "smiles": "Cc1nc(C[C@H]2CCCCN2C(=O)c2ccc(C)s2)no1", "score": -1.014872670173645, "best_so_far": 0.09763296693563461}
+{"call": 47811, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.7458977103233337, "best_so_far": 0.09763296693563461}
+{"call": 47812, "smiles": "O=C(Nc1ccc(Br)cc1F)[C@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.7235671877861023, "best_so_far": 0.09763296693563461}
+{"call": 47813, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.8296927809715271, "best_so_far": 0.09763296693563461}
+{"call": 47814, "smiles": "Cc1ccc(Br)c(NC(=O)[C@@H]2CCC[NH+](C3CCCCC3)C2)c1", "score": -0.8621553182601929, "best_so_far": 0.09763296693563461}
+{"call": 47815, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.0723111629486084, "best_so_far": 0.09763296693563461}
+{"call": 47816, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.2149959802627563, "best_so_far": 0.09763296693563461}
+{"call": 47817, "smiles": "O=C(c1ccc(Cl)nc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -0.8735727667808533, "best_so_far": 0.09763296693563461}
+{"call": 47818, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -0.9625881910324097, "best_so_far": 0.09763296693563461}
+{"call": 47819, "smiles": "Nc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0923329591751099, "best_so_far": 0.09763296693563461}
+{"call": 47820, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.1461913585662842, "best_so_far": 0.09763296693563461}
+{"call": 47821, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(F)(c2ccc(F)cc2)CC1", "score": -0.5881637334823608, "best_so_far": 0.09763296693563461}
+{"call": 47822, "smiles": "Cn1cc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)cn1", "score": -1.0960304737091064, "best_so_far": 0.09763296693563461}
+{"call": 47823, "smiles": "Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "score": -0.9249454140663147, "best_so_far": 0.09763296693563461}
+{"call": 47824, "smiles": "CS(=O)(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.164448618888855, "best_so_far": 0.09763296693563461}
+{"call": 47825, "smiles": "c1ccc(CNCC2CCCN2C2CCCC2)cc1", "score": -1.6204100847244263, "best_so_far": 0.09763296693563461}
+{"call": 47826, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21", "score": -0.5153697729110718, "best_so_far": 0.09763296693563461}
+{"call": 47827, "smiles": "CC1CC[NH+](Cc2ccc(C[NH+]3CCN(C)CC3)cc2)CC1", "score": -1.4401519298553467, "best_so_far": 0.09763296693563461}
+{"call": 47828, "smiles": "O=C(NC1CCCCCCCC1)N[C@H]1CCc2ccccc2C1", "score": -1.3831814527511597, "best_so_far": 0.09763296693563461}
+{"call": 47829, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4555301666259766, "best_so_far": 0.09763296693563461}
+{"call": 47830, "smiles": "C[NH+]1CCC[C@H](C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -1.2064098119735718, "best_so_far": 0.09763296693563461}
+{"call": 47831, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.189552664756775, "best_so_far": 0.09763296693563461}
+{"call": 47832, "smiles": "O=C(N[C@@H]1CCO[C@@H](C2CCOCC2)C1)c1ccc(F)cc1F", "score": -1.046633005142212, "best_so_far": 0.09763296693563461}
+{"call": 47833, "smiles": "CCCc1ccc(NC(=O)c2ccc(OC)cn2)cc1", "score": -1.5375685691833496, "best_so_far": 0.09763296693563461}
+{"call": 47834, "smiles": "C[C@H]1CN(C(=O)NCc2ccc3c(c2)CCO3)CCCO1", "score": -1.4701039791107178, "best_so_far": 0.09763296693563461}
+{"call": 47835, "smiles": "Cc1ccc(-c2ccc(NC(=O)N3CC[NH2+]C[C@@H]3C)cc2)cc1", "score": -1.1214059591293335, "best_so_far": 0.09763296693563461}
+{"call": 47836, "smiles": "Clc1ccc(CNc2cc(-c3ccc(Cl)cc3)ncn2)cc1", "score": -0.8760935664176941, "best_so_far": 0.09763296693563461}
+{"call": 47837, "smiles": "CC(C)(C)C(=O)N1CCC(OCC2CCCCCC2)CC1", "score": -1.5223077535629272, "best_so_far": 0.09763296693563461}
+{"call": 47838, "smiles": "CCOc1ccc(NC(=O)C[C@H]2CCOc3ccccc32)cc1", "score": -1.5028574466705322, "best_so_far": 0.09763296693563461}
+{"call": 47839, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.3208497762680054, "best_so_far": 0.09763296693563461}
+{"call": 47840, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](c2ccc(F)cc2)CO1", "score": -0.5237826704978943, "best_so_far": 0.09763296693563461}
+{"call": 47841, "smiles": "Nc1cc(Br)ccc1Nc1ccccc1C(=O)N1CCOCC1", "score": -0.9248171448707581, "best_so_far": 0.09763296693563461}
+{"call": 47842, "smiles": "OC(=NCc1ccc(F)cc1)[C@@H]1CC[NH+](Cc2ccc(Br)cc2)C1", "score": -1.1195869445800781, "best_so_far": 0.09763296693563461}
+{"call": 47843, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.9654268026351929, "best_so_far": 0.09763296693563461}
+{"call": 47844, "smiles": "O=C(O)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1", "score": -1.1656934022903442, "best_so_far": 0.09763296693563461}
+{"call": 47845, "smiles": "Clc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1Cl", "score": -1.1703215837478638, "best_so_far": 0.09763296693563461}
+{"call": 47846, "smiles": "Cc1coc(C(=O)Nc2ccn(-c3ccc(O)cc3)n2)c1", "score": -1.3005424737930298, "best_so_far": 0.09763296693563461}
+{"call": 47847, "smiles": "O=C(Cc1ccc(Br)cc1)N[C@H]1C[C@H](c2ccccc2)C1", "score": -1.3437319993972778, "best_so_far": 0.09763296693563461}
+{"call": 47848, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1323740482330322, "best_so_far": 0.09763296693563461}
+{"call": 47849, "smiles": "CC[NH+]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9414811730384827, "best_so_far": 0.09763296693563461}
+{"call": 47850, "smiles": "Cc1ccc(CC(O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.4648984670639038, "best_so_far": 0.09763296693563461}
+{"call": 47851, "smiles": "O=C(CCCCc1cccc(F)c1)N1CCN(c2cccc(O)c2)CC1", "score": -1.090915322303772, "best_so_far": 0.09763296693563461}
+{"call": 47852, "smiles": "O=C(Cc1cccc(Cl)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.5918278098106384, "best_so_far": 0.09763296693563461}
+{"call": 47853, "smiles": "Cc1ccc(CC(=O)N2CCN(c3cccc(F)c3)CC2)cc1O", "score": -0.902579665184021, "best_so_far": 0.09763296693563461}
+{"call": 47854, "smiles": "O=C(Cc1cccc(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.950623631477356, "best_so_far": 0.09763296693563461}
+{"call": 47855, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0061864852905273, "best_so_far": 0.09763296693563461}
+{"call": 47856, "smiles": "O=C1CCc2cc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)ccc21", "score": -0.6506487727165222, "best_so_far": 0.09763296693563461}
+{"call": 47857, "smiles": "CC[NH+]1CCN(C(=O)[C@H]2CCCC[C@@H]2c2ccc(F)cc2)CC1", "score": -1.0058586597442627, "best_so_far": 0.09763296693563461}
+{"call": 47858, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.9862208366394043, "best_so_far": 0.09763296693563461}
+{"call": 47859, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1", "score": -0.6651525497436523, "best_so_far": 0.09763296693563461}
+{"call": 47860, "smiles": "O=C(c1ccc(Br)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.395577073097229, "best_so_far": 0.09763296693563461}
+{"call": 47861, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611222505569458, "best_so_far": 0.09763296693563461}
+{"call": 47862, "smiles": "Cc1nc2c([nH]1)C[NH+](CC(=O)NCc1ccccc1)CC2", "score": -1.2939373254776, "best_so_far": 0.09763296693563461}
+{"call": 47863, "smiles": "O=C(NCc1ccc(S)cc1)c1ccc2c(c1)OCCO2", "score": -1.327474594116211, "best_so_far": 0.09763296693563461}
+{"call": 47864, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "score": -0.876414954662323, "best_so_far": 0.09763296693563461}
+{"call": 47865, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(Br)cc3o2)cc1", "score": -0.985374391078949, "best_so_far": 0.09763296693563461}
+{"call": 47866, "smiles": "O=C(Nc1ccccc1N1CCOCC1)c1cc(F)ccc1F", "score": -0.9645946025848389, "best_so_far": 0.09763296693563461}
+{"call": 47867, "smiles": "O=C(CN1C(=O)c2ccccc21)Nc1ccc(N2CCOCC2)cc1", "score": -1.0787537097930908, "best_so_far": 0.09763296693563461}
+{"call": 47868, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccccc1N1CCOCC1", "score": -0.9685280323028564, "best_so_far": 0.09763296693563461}
+{"call": 47869, "smiles": "CCCCNC(=O)c1ccccc1OC1CCCCC1", "score": -1.6048505306243896, "best_so_far": 0.09763296693563461}
+{"call": 47870, "smiles": "c1ccc(N2CC[NH+](Cc3nnnn3-c3ccccc3)CC2)cc1", "score": -1.07942533493042, "best_so_far": 0.09763296693563461}
+{"call": 47871, "smiles": "C[C@H]1C[NH+](Cc2ccc(O)cc2)CCN1Cc1ccccc1", "score": -1.5369927883148193, "best_so_far": 0.09763296693563461}
+{"call": 47872, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)[C@@H](C)C2)cc1", "score": -1.4654754400253296, "best_so_far": 0.09763296693563461}
+{"call": 47873, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.1373621225357056, "best_so_far": 0.09763296693563461}
+{"call": 47874, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0107293128967285, "best_so_far": 0.09763296693563461}
+{"call": 47875, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0307719707489014, "best_so_far": 0.09763296693563461}
+{"call": 47876, "smiles": "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.0708039999008179, "best_so_far": 0.09763296693563461}
+{"call": 47877, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)C2CCOC2)CC1", "score": -1.1854630708694458, "best_so_far": 0.09763296693563461}
+{"call": 47878, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.2517178058624268, "best_so_far": 0.09763296693563461}
+{"call": 47879, "smiles": "Cc1nc2cc(C(=O)NC[C@@H]3CCC[NH+](C)C3)ccc2o1", "score": -1.1116853952407837, "best_so_far": 0.09763296693563461}
+{"call": 47880, "smiles": "C[C@H]1CCN(C(=O)[C@H](C)NC(=O)c2ccc(Cl)cc2)C1", "score": -1.0757713317871094, "best_so_far": 0.09763296693563461}
+{"call": 47881, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "score": -1.471034288406372, "best_so_far": 0.09763296693563461}
+{"call": 47882, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.28210774064064026, "best_so_far": 0.09763296693563461}
+{"call": 47883, "smiles": "Cc1cc(F)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.4447033107280731, "best_so_far": 0.09763296693563461}
+{"call": 47884, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6222890019416809, "best_so_far": 0.09763296693563461}
+{"call": 47885, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)cc4ccccc34)CC2)cc1", "score": -0.7287515997886658, "best_so_far": 0.09763296693563461}
+{"call": 47886, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38170790672302246, "best_so_far": 0.09763296693563461}
+{"call": 47887, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084141731262207, "best_so_far": 0.09763296693563461}
+{"call": 47888, "smiles": "O=C(c1cc(F)c([O-])c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4414089024066925, "best_so_far": 0.09763296693563461}
+{"call": 47889, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.5661464333534241, "best_so_far": 0.09763296693563461}
+{"call": 47890, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(N)c3)CC2)c2ccccc2n1", "score": -0.48482388257980347, "best_so_far": 0.09763296693563461}
+{"call": 47891, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc(F)c4cccnc34)CC2)c1", "score": -0.5409380793571472, "best_so_far": 0.09763296693563461}
+{"call": 47892, "smiles": "CC1(C)CCCN(C(=O)CN2CCN(c3cccc(N)c3)CC2)C1", "score": -1.035457730293274, "best_so_far": 0.09763296693563461}
+{"call": 47893, "smiles": "Cc1ccc(CC(=O)N2CCN(c3cccc(N)c3)CC2)cc1C", "score": -0.8694736361503601, "best_so_far": 0.09763296693563461}
+{"call": 47894, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)cc1", "score": -1.1053115129470825, "best_so_far": 0.09763296693563461}
+{"call": 47895, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8372625112533569, "best_so_far": 0.09763296693563461}
+{"call": 47896, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.7210079431533813, "best_so_far": 0.09763296693563461}
+{"call": 47897, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7070239782333374, "best_so_far": 0.09763296693563461}
+{"call": 47898, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1385899782180786, "best_so_far": 0.09763296693563461}
+{"call": 47899, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1874425411224365, "best_so_far": 0.09763296693563461}
+{"call": 47900, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4613436758518219, "best_so_far": 0.09763296693563461}
+{"call": 47901, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)o2)CC1", "score": -1.2769544124603271, "best_so_far": 0.09763296693563461}
+{"call": 47902, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)CCCN3)cc1", "score": -1.2068419456481934, "best_so_far": 0.09763296693563461}
+{"call": 47903, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)oc3c2)cc1", "score": -1.1602884531021118, "best_so_far": 0.09763296693563461}
+{"call": 47904, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "score": -1.4715607166290283, "best_so_far": 0.09763296693563461}
+{"call": 47905, "smiles": "[NH3+][C@H](CC(=O)NCc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.1135389804840088, "best_so_far": 0.09763296693563461}
+{"call": 47906, "smiles": "O=S(=O)(CCCc1ccccc1)N1CCN(c2cccc(F)c2)CC1", "score": -1.4292407035827637, "best_so_far": 0.09763296693563461}
+{"call": 47907, "smiles": "O=C(CCCCc1cccc(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8750395178794861, "best_so_far": 0.09763296693563461}
+{"call": 47908, "smiles": "CC(C)(C)C(=O)N1CCN(c2nc(-c3cccc(F)c3)ns2)CC1", "score": -0.4181368350982666, "best_so_far": 0.09763296693563461}
+{"call": 47909, "smiles": "[NH3+][C@H](CCC(=O)N1CCN(c2cccc(F)c2)CC1)c1ccc(F)cc1", "score": -0.7497460246086121, "best_so_far": 0.09763296693563461}
+{"call": 47910, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.686752438545227, "best_so_far": 0.09763296693563461}
+{"call": 47911, "smiles": "Cc1cccc(CC(=O)N2CCN(c3ccc(C)c(C)c3)CC2)c1", "score": -0.9304523468017578, "best_so_far": 0.09763296693563461}
+{"call": 47912, "smiles": "CC(C)[C@@H](C)C(=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1", "score": -0.8915819525718689, "best_so_far": 0.09763296693563461}
+{"call": 47913, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)c1", "score": -0.5877662897109985, "best_so_far": 0.09763296693563461}
+{"call": 47914, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5288183093070984, "best_so_far": 0.09763296693563461}
+{"call": 47915, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.724604606628418, "best_so_far": 0.09763296693563461}
+{"call": 47916, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5197832584381104, "best_so_far": 0.09763296693563461}
+{"call": 47917, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46295252442359924, "best_so_far": 0.09763296693563461}
+{"call": 47918, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5012418627738953, "best_so_far": 0.09763296693563461}
+{"call": 47919, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5266729593276978, "best_so_far": 0.09763296693563461}
+{"call": 47920, "smiles": "Nc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.3331594169139862, "best_so_far": 0.09763296693563461}
+{"call": 47921, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3524203300476074, "best_so_far": 0.09763296693563461}
+{"call": 47922, "smiles": "CC(C)(C)C(=O)N1CCN(c2nc(-c3cccc(F)c3)ns2)CC1", "score": -0.42662280797958374, "best_so_far": 0.09763296693563461}
+{"call": 47923, "smiles": "CC(C)(N)C(=O)N1CCN(c2nc(-c3cccc(F)c3)ns2)CC1", "score": -0.3896462917327881, "best_so_far": 0.09763296693563461}
+{"call": 47924, "smiles": "CC(C)(O)C(=O)N1CCN(c2nc(-c3cccc(F)c3)ns2)CC1", "score": -0.6583003997802734, "best_so_far": 0.09763296693563461}
+{"call": 47925, "smiles": "CC(C)(C)C(=O)N1CCN(c2nc(-c3cccc(F)c3)ns2)CC1", "score": -0.4907167851924896, "best_so_far": 0.09763296693563461}
+{"call": 47926, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611156642436981, "best_so_far": 0.09763296693563461}
+{"call": 47927, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5238438248634338, "best_so_far": 0.09763296693563461}
+{"call": 47928, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6491234302520752, "best_so_far": 0.09763296693563461}
+{"call": 47929, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6969424486160278, "best_so_far": 0.09763296693563461}
+{"call": 47930, "smiles": "Cc1cc(O)cc(C)c1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6374971270561218, "best_so_far": 0.09763296693563461}
+{"call": 47931, "smiles": "Cc1cc(F)cc(F)c1C(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3657386600971222, "best_so_far": 0.09763296693563461}
+{"call": 47932, "smiles": "O=C(c1c(F)cc(Cl)cc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.26598092913627625, "best_so_far": 0.09763296693563461}
+{"call": 47933, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.34855473041534424, "best_so_far": 0.09763296693563461}
+{"call": 47934, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5331155061721802, "best_so_far": 0.09763296693563461}
+{"call": 47935, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc2c1", "score": -0.472500741481781, "best_so_far": 0.09763296693563461}
+{"call": 47936, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.2950342297554016, "best_so_far": 0.09763296693563461}
+{"call": 47937, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547305345535278, "best_so_far": 0.09763296693563461}
+{"call": 47938, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.6439240574836731, "best_so_far": 0.09763296693563461}
+{"call": 47939, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.35688790678977966, "best_so_far": 0.09763296693563461}
+{"call": 47940, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9484166502952576, "best_so_far": 0.09763296693563461}
+{"call": 47941, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)cc1", "score": -0.5003718733787537, "best_so_far": 0.09763296693563461}
+{"call": 47942, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1", "score": -0.3863273859024048, "best_so_far": 0.09763296693563461}
+{"call": 47943, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)c1", "score": -0.5304434299468994, "best_so_far": 0.09763296693563461}
+{"call": 47944, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.45740094780921936, "best_so_far": 0.09763296693563461}
+{"call": 47945, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)c1", "score": -0.5331130623817444, "best_so_far": 0.09763296693563461}
+{"call": 47946, "smiles": "Cc1ccc(OCC(=O)Nc2ccc(O)c(Br)c2)c(C)c1", "score": -1.100076675415039, "best_so_far": 0.09763296693563461}
+{"call": 47947, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2cccc(F)c2)C1", "score": -1.4417474269866943, "best_so_far": 0.09763296693563461}
+{"call": 47948, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9644857048988342, "best_so_far": 0.09763296693563461}
+{"call": 47949, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(Oc2ccccn2)CC1", "score": -0.9227421879768372, "best_so_far": 0.09763296693563461}
+{"call": 47950, "smiles": "Nc1ccccc1C(=O)N1CC[NH2+]C[C@@H]1Cc1ccc(Cl)cc1", "score": -0.9915168881416321, "best_so_far": 0.09763296693563461}
+{"call": 47951, "smiles": "O=C(N[C@@H]1CCN(c2cccc(Br)c2)C1)[C@H]1CC[C@H](F)C1", "score": -0.906440794467926, "best_so_far": 0.09763296693563461}
+{"call": 47952, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2n1", "score": -0.6451669931411743, "best_so_far": 0.09763296693563461}
+{"call": 47953, "smiles": "O=C(N[C@H]1C[C@H](c2ccccc2)C1)N1CC[C@@H](C2CC2)C1", "score": -1.2527214288711548, "best_so_far": 0.09763296693563461}
+{"call": 47954, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9368287324905396, "best_so_far": 0.09763296693563461}
+{"call": 47955, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.198075771331787, "best_so_far": 0.09763296693563461}
+{"call": 47956, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2872792482376099, "best_so_far": 0.09763296693563461}
+{"call": 47957, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1", "score": -1.1605191230773926, "best_so_far": 0.09763296693563461}
+{"call": 47958, "smiles": "c1ccc(OCc2nc3ccccc3nc2-c2ccccc2)cc1", "score": -1.0206619501113892, "best_so_far": 0.09763296693563461}
+{"call": 47959, "smiles": "Nc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)cn1", "score": -1.1888463497161865, "best_so_far": 0.09763296693563461}
+{"call": 47960, "smiles": "c1ccc(CN2CCC(c3n[nH]c(-c4ccccc4)[nH+]3)CC2)cc1", "score": -1.2133187055587769, "best_so_far": 0.09763296693563461}
+{"call": 47961, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202260255813599, "best_so_far": 0.09763296693563461}
+{"call": 47962, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Br)cc3)CC2)cc1", "score": -1.0473989248275757, "best_so_far": 0.09763296693563461}
+{"call": 47963, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.277106761932373, "best_so_far": 0.09763296693563461}
+{"call": 47964, "smiles": "CC(C)(C)c1ccc(CC(=O)Nc2ccc(I)cc2)cc1", "score": -1.186011552810669, "best_so_far": 0.09763296693563461}
+{"call": 47965, "smiles": "C[C@H](CC(=O)NCc1cccc(O)c1)c1ccc(F)cc1", "score": -1.410494327545166, "best_so_far": 0.09763296693563461}
+{"call": 47966, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.342547059059143, "best_so_far": 0.09763296693563461}
+{"call": 47967, "smiles": "O=C(Nc1ccccc1F)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9698611497879028, "best_so_far": 0.09763296693563461}
+{"call": 47968, "smiles": "O=C(CCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.531046986579895, "best_so_far": 0.09763296693563461}
+{"call": 47969, "smiles": "O=C(c1ccc(F)cc1)N1CCC[C@@H](S(=O)(=O)c2ccccc2)C1", "score": -1.104287028312683, "best_so_far": 0.09763296693563461}
+{"call": 47970, "smiles": "O=C(Nc1ccc(F)cn1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9196692705154419, "best_so_far": 0.09763296693563461}
+{"call": 47971, "smiles": "CC(C)[NH+]1CCC(C(=O)N2CCC(c3ccccc3)CC2)CC1", "score": -1.046607494354248, "best_so_far": 0.09763296693563461}
+{"call": 47972, "smiles": "O=C(CN1CCCC1=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.5084723234176636, "best_so_far": 0.09763296693563461}
+{"call": 47973, "smiles": "COc1ccc(C(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1", "score": -1.3564693927764893, "best_so_far": 0.09763296693563461}
+{"call": 47974, "smiles": "Cc1ccc(N2CCN(C(=O)CC(=O)c3ccc(N)cc3)CC2)cc1", "score": -0.9489930868148804, "best_so_far": 0.09763296693563461}
+{"call": 47975, "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1OC", "score": -1.3925329446792603, "best_so_far": 0.09763296693563461}
+{"call": 47976, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cccc(Cl)c1O", "score": -1.1405045986175537, "best_so_far": 0.09763296693563461}
+{"call": 47977, "smiles": "Cc1ccccc1NC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.2967370748519897, "best_so_far": 0.09763296693563461}
+{"call": 47978, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0404754877090454, "best_so_far": 0.09763296693563461}
+{"call": 47979, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1CC(=O)N1C[C@@H](C)O[C@@H](C)C1", "score": -0.7557595372200012, "best_so_far": 0.09763296693563461}
+{"call": 47980, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.00880765914917, "best_so_far": 0.09763296693563461}
+{"call": 47981, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0133951902389526, "best_so_far": 0.09763296693563461}
+{"call": 47982, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9771242141723633, "best_so_far": 0.09763296693563461}
+{"call": 47983, "smiles": "O=C(NCc1cccc(Cl)c1)N1CCC2(CCCO2)CC1", "score": -1.4917492866516113, "best_so_far": 0.09763296693563461}
+{"call": 47984, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1Br", "score": -0.8973720669746399, "best_so_far": 0.09763296693563461}
+{"call": 47985, "smiles": "N#CC1CCCN(C(=O)Nc2ccccc2N2CCCC2)C1", "score": -1.1624362468719482, "best_so_far": 0.09763296693563461}
+{"call": 47986, "smiles": "[NH3+][C@H]1CCC[C@@H](NC(=O)c2ccc(-c3ccccc3F)cc2)C1", "score": -1.0120952129364014, "best_so_far": 0.09763296693563461}
+{"call": 47987, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.1140928268432617, "best_so_far": 0.09763296693563461}
+{"call": 47988, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(C)n1", "score": -1.0506184101104736, "best_so_far": 0.09763296693563461}
+{"call": 47989, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2479665279388428, "best_so_far": 0.09763296693563461}
+{"call": 47990, "smiles": "CN(C)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1022930145263672, "best_so_far": 0.09763296693563461}
+{"call": 47991, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1", "score": -0.9775597453117371, "best_so_far": 0.09763296693563461}
+{"call": 47992, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(Cl)c1", "score": -0.949717104434967, "best_so_far": 0.09763296693563461}
+{"call": 47993, "smiles": "CN(C)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cn1", "score": -1.0001966953277588, "best_so_far": 0.09763296693563461}
+{"call": 47994, "smiles": "O=C(N[C@@H]1CC12CCCC2)N1CC[C@H](c2ccccc2)C1", "score": -1.4477647542953491, "best_so_far": 0.09763296693563461}
+{"call": 47995, "smiles": "Cc1ncccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9519596099853516, "best_so_far": 0.09763296693563461}
+{"call": 47996, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ncccc3Br)CC2)cc1", "score": -1.0276237726211548, "best_so_far": 0.09763296693563461}
+{"call": 47997, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3423066139221191, "best_so_far": 0.09763296693563461}
+{"call": 47998, "smiles": "[NH3+]c1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8138287663459778, "best_so_far": 0.09763296693563461}
+{"call": 47999, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0849441289901733, "best_so_far": 0.09763296693563461}
+{"call": 48000, "smiles": "Cc1ccc([C@@H](C)N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.148087739944458, "best_so_far": 0.09763296693563461}
+{"call": 48001, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.9459972977638245, "best_so_far": 0.09763296693563461}
+{"call": 48002, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.4328782558441162, "best_so_far": 0.09763296693563461}
+{"call": 48003, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5089386701583862, "best_so_far": 0.09763296693563461}
+{"call": 48004, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8643008470535278, "best_so_far": 0.09763296693563461}
+{"call": 48005, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCCC(N2CCCC2=O)C1", "score": -0.9830859303474426, "best_so_far": 0.09763296693563461}
+{"call": 48006, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)s1", "score": -1.1089808940887451, "best_so_far": 0.09763296693563461}
+{"call": 48007, "smiles": "Cc1ccc(O[C@H]2CCCN(C(=O)c3ccccc3I)C2)cc1", "score": -1.0200567245483398, "best_so_far": 0.09763296693563461}
+{"call": 48008, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3130000829696655, "best_so_far": 0.09763296693563461}
+{"call": 48009, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(I)cc3)CC2)cc1", "score": -1.2610235214233398, "best_so_far": 0.09763296693563461}
+{"call": 48010, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608438313007355, "best_so_far": 0.09763296693563461}
+{"call": 48011, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.361132949590683, "best_so_far": 0.09763296693563461}
+{"call": 48012, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5830559134483337, "best_so_far": 0.09763296693563461}
+{"call": 48013, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5327756404876709, "best_so_far": 0.09763296693563461}
+{"call": 48014, "smiles": "Cc1ccc(-c2nn(C)cc2CC(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1", "score": -0.8474434614181519, "best_so_far": 0.09763296693563461}
+{"call": 48015, "smiles": "C[C@@H]1CN(C(=O)Cn2c(S)nnc2-c2ccc(Br)cc2)C[C@H](C)O1", "score": -0.5300391912460327, "best_so_far": 0.09763296693563461}
+{"call": 48016, "smiles": "Cc1ccc(C(=O)NCCCN2C[C@@H](C)O[C@@H](C)C2)cc1", "score": -1.5276134014129639, "best_so_far": 0.09763296693563461}
+{"call": 48017, "smiles": "C[C@@H]1C[NH+](CCNC(=O)Cc2ccc(Br)cc2)C[C@@H](C)O1", "score": -1.4331320524215698, "best_so_far": 0.09763296693563461}
+{"call": 48018, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1O", "score": -0.8682715892791748, "best_so_far": 0.09763296693563461}
+{"call": 48019, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)c(I)c2)CC1", "score": -0.5385500192642212, "best_so_far": 0.09763296693563461}
+{"call": 48020, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2I)CC1", "score": -0.8815904259681702, "best_so_far": 0.09763296693563461}
+{"call": 48021, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3982541263103485, "best_so_far": 0.09763296693563461}
+{"call": 48022, "smiles": "Cc1ccc([C@H]2CCCN2C(=O)Nc2ccnn2C)cc1", "score": -1.2112796306610107, "best_so_far": 0.09763296693563461}
+{"call": 48023, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0472100973129272, "best_so_far": 0.09763296693563461}
+{"call": 48024, "smiles": "Cc1[nH]cnc1C(=O)N[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1", "score": -0.9456275105476379, "best_so_far": 0.09763296693563461}
+{"call": 48025, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3O)CC2)cc1", "score": -1.1910264492034912, "best_so_far": 0.09763296693563461}
+{"call": 48026, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.9718971252441406, "best_so_far": 0.09763296693563461}
+{"call": 48027, "smiles": "Cc1ccc(C(=O)NCC(C)(C)c2ccc(Br)cc2)cc1", "score": -1.3057833909988403, "best_so_far": 0.09763296693563461}
+{"call": 48028, "smiles": "C[C@H]1CN(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)CCO1", "score": -1.2554949522018433, "best_so_far": 0.09763296693563461}
+{"call": 48029, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)on1", "score": -1.1449239253997803, "best_so_far": 0.09763296693563461}
+{"call": 48030, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)CCc2ccc(F)cc2)CC1", "score": -1.0088071823120117, "best_so_far": 0.09763296693563461}
+{"call": 48031, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc(F)c3ncccc23)CC1", "score": -0.40350860357284546, "best_so_far": 0.09763296693563461}
+{"call": 48032, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339456677436829, "best_so_far": 0.09763296693563461}
+{"call": 48033, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6944306492805481, "best_so_far": 0.09763296693563461}
+{"call": 48034, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(O)c1", "score": -1.1853352785110474, "best_so_far": 0.09763296693563461}
+{"call": 48035, "smiles": "CCc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.1186676025390625, "best_so_far": 0.09763296693563461}
+{"call": 48036, "smiles": "COc1cc(O)ccc1C(=O)N1CCC(c2ccccc2)CC1", "score": -1.1226152181625366, "best_so_far": 0.09763296693563461}
+{"call": 48037, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cn1", "score": -1.0007718801498413, "best_so_far": 0.09763296693563461}
+{"call": 48038, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.1190097332000732, "best_so_far": 0.09763296693563461}
+{"call": 48039, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3oc(=O)[nH]c3c2)CC1", "score": -0.7045796513557434, "best_so_far": 0.09763296693563461}
+{"call": 48040, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.2008453607559204, "best_so_far": 0.09763296693563461}
+{"call": 48041, "smiles": "Nc1ccc(N2CCN(C(=O)c3cccc4cc(F)ccc34)CC2)cc1", "score": -0.5775454044342041, "best_so_far": 0.09763296693563461}
+{"call": 48042, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44419389963150024, "best_so_far": 0.09763296693563461}
+{"call": 48043, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.47238263487815857, "best_so_far": 0.09763296693563461}
+{"call": 48044, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.6237771511077881, "best_so_far": 0.09763296693563461}
+{"call": 48045, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4576096534729004, "best_so_far": 0.09763296693563461}
+{"call": 48046, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8892644047737122, "best_so_far": 0.09763296693563461}
+{"call": 48047, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.38708624243736267, "best_so_far": 0.09763296693563461}
+{"call": 48048, "smiles": "CN=C(O)c1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -0.9127783179283142, "best_so_far": 0.09763296693563461}
+{"call": 48049, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c1", "score": -0.8899439573287964, "best_so_far": 0.09763296693563461}
+{"call": 48050, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8466058373451233, "best_so_far": 0.09763296693563461}
+{"call": 48051, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7691511511802673, "best_so_far": 0.09763296693563461}
+{"call": 48052, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.747505247592926, "best_so_far": 0.09763296693563461}
+{"call": 48053, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.5694189071655273, "best_so_far": 0.09763296693563461}
+{"call": 48054, "smiles": "O=C(c1ccc2ncc(F)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3215371072292328, "best_so_far": 0.09763296693563461}
+{"call": 48055, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39140209555625916, "best_so_far": 0.09763296693563461}
+{"call": 48056, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4919569790363312, "best_so_far": 0.09763296693563461}
+{"call": 48057, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6012054085731506, "best_so_far": 0.09763296693563461}
+{"call": 48058, "smiles": "C[C@@H]1CN(C(=O)Cc2cn(C)nc2-c2ccc(F)cc2)C[C@H](C)O1", "score": -0.7775775790214539, "best_so_far": 0.09763296693563461}
+{"call": 48059, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1CC(=O)N1C[C@@H](C)O[C@@H](C)C1", "score": -0.7566840648651123, "best_so_far": 0.09763296693563461}
+{"call": 48060, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1CC(=O)N1C[C@@H](C)O[C@@H](C)C1", "score": -0.7486916184425354, "best_so_far": 0.09763296693563461}
+{"call": 48061, "smiles": "C[C@@H]1CN(C(=O)Cn2c(S)nnc2-c2ccc(F)cc2)C[C@H](C)O1", "score": -0.615093469619751, "best_so_far": 0.09763296693563461}
+{"call": 48062, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608505070209503, "best_so_far": 0.09763296693563461}
+{"call": 48063, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608573317527771, "best_so_far": 0.09763296693563461}
+{"call": 48064, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.49178457260131836, "best_so_far": 0.09763296693563461}
+{"call": 48065, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c4cccnc34)CC2)cc1", "score": -0.5339145660400391, "best_so_far": 0.09763296693563461}
+{"call": 48066, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.7567210793495178, "best_so_far": 0.09763296693563461}
+{"call": 48067, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6495479941368103, "best_so_far": 0.09763296693563461}
+{"call": 48068, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.7877002954483032, "best_so_far": 0.09763296693563461}
+{"call": 48069, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.7567402124404907, "best_so_far": 0.09763296693563461}
+{"call": 48070, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.34218743443489075, "best_so_far": 0.09763296693563461}
+{"call": 48071, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(O)cnc4c3)CC2)cc1", "score": -0.5584238171577454, "best_so_far": 0.09763296693563461}
+{"call": 48072, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.46493980288505554, "best_so_far": 0.09763296693563461}
+{"call": 48073, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8226765990257263, "best_so_far": 0.09763296693563461}
+{"call": 48074, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cn1", "score": -1.0683131217956543, "best_so_far": 0.09763296693563461}
+{"call": 48075, "smiles": "Cc1ccc(C(=O)N2CCC[C@H](Cc3ccccc3)C2)c(F)c1", "score": -1.1853269338607788, "best_so_far": 0.09763296693563461}
+{"call": 48076, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(C2CCCCC2)CC1", "score": -0.942726731300354, "best_so_far": 0.09763296693563461}
+{"call": 48077, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.6007410883903503, "best_so_far": 0.09763296693563461}
+{"call": 48078, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.4809877872467041, "best_so_far": 0.09763296693563461}
+{"call": 48079, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Br)c1", "score": -1.0091708898544312, "best_so_far": 0.09763296693563461}
+{"call": 48080, "smiles": "C[C@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3F)CC2)C1", "score": -0.545775830745697, "best_so_far": 0.09763296693563461}
+{"call": 48081, "smiles": "Cc1ccccc1N1CCC(NC(=O)[C@H]2CCC[NH+](C)C2)CC1", "score": -1.0475499629974365, "best_so_far": 0.09763296693563461}
+{"call": 48082, "smiles": "Cc1ccccc1-c1ccc(NC(=O)[C@@H]2CCC[C@H]([NH3+])C2)cc1", "score": -1.080289602279663, "best_so_far": 0.09763296693563461}
+{"call": 48083, "smiles": "Cc1ccc(OCC[NH+]2CCC[C@@H]2c2ccc(F)cc2)cc1", "score": -1.5001260042190552, "best_so_far": 0.09763296693563461}
+{"call": 48084, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9640793204307556, "best_so_far": 0.09763296693563461}
+{"call": 48085, "smiles": "CC(C)[C@@H](O)CNC(=O)c1ccn(-c2ccc(F)cc2)n1", "score": -1.112521767616272, "best_so_far": 0.09763296693563461}
+{"call": 48086, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9435498118400574, "best_so_far": 0.09763296693563461}
+{"call": 48087, "smiles": "Cc1ccc(OC[C@@H](C)C(=O)Nc2ccc(Br)cc2)cc1", "score": -1.4772690534591675, "best_so_far": 0.09763296693563461}
+{"call": 48088, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.8736344575881958, "best_so_far": 0.09763296693563461}
+{"call": 48089, "smiles": "CC(C)(C)CC(=O)Oc1ccc(OC(C)(C)C)cc1", "score": -1.6490267515182495, "best_so_far": 0.09763296693563461}
+{"call": 48090, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1", "score": -0.6596731543540955, "best_so_far": 0.09763296693563461}
+{"call": 48091, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4695979356765747, "best_so_far": 0.09763296693563461}
+{"call": 48092, "smiles": "Nc1ccc(CNC(=O)Cc2nc3ccccc3[nH]2)cc1", "score": -1.2151931524276733, "best_so_far": 0.09763296693563461}
+{"call": 48093, "smiles": "Cc1ccc(NC(=O)C2(c3ccc(F)cc3)CCC2)cc1", "score": -1.4678071737289429, "best_so_far": 0.09763296693563461}
+{"call": 48094, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)c1ccccc1", "score": -0.9140715599060059, "best_so_far": 0.09763296693563461}
+{"call": 48095, "smiles": "Oc1cccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)c1", "score": -1.3393245935440063, "best_so_far": 0.09763296693563461}
+{"call": 48096, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.14449143409729, "best_so_far": 0.09763296693563461}
+{"call": 48097, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2ccsc2)CC1", "score": -1.4291967153549194, "best_so_far": 0.09763296693563461}
+{"call": 48098, "smiles": "COc1ccc(NC(=O)c2ccncc2N)cc1OC", "score": -1.3991111516952515, "best_so_far": 0.09763296693563461}
+{"call": 48099, "smiles": "C[C@H](C(=O)NC1CCN(c2ccccc2)CC1)c1ccccc1", "score": -1.3565291166305542, "best_so_far": 0.09763296693563461}
+{"call": 48100, "smiles": "COc1ccc(-c2ccc(C(=O)N3CCC(C)CC3)cc2)cc1", "score": -1.1361578702926636, "best_so_far": 0.09763296693563461}
+{"call": 48101, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.258860468864441, "best_so_far": 0.09763296693563461}
+{"call": 48102, "smiles": "O=C1OC(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21", "score": -1.05408775806427, "best_so_far": 0.09763296693563461}
+{"call": 48103, "smiles": "CCCCCCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCCCCCC", "score": -1.3824841976165771, "best_so_far": 0.09763296693563461}
+{"call": 48104, "smiles": "O=C(c1ccc2ncc(Cl)cc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.40658387541770935, "best_so_far": 0.09763296693563461}
+{"call": 48105, "smiles": "CC[S+]([O-])c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -0.9181491732597351, "best_so_far": 0.09763296693563461}
+{"call": 48106, "smiles": "Fc1cccc(C[NH+]2CCN(Cc3cccc(Cl)c3)CC2)c1", "score": -1.2211467027664185, "best_so_far": 0.09763296693563461}
+{"call": 48107, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccccc12", "score": -0.3899359107017517, "best_so_far": 0.09763296693563461}
+{"call": 48108, "smiles": "C[C@@H]1CN(C(=O)N2C[C@@H](C)O[C@@H](C)C2)C[C@@H](c2cccc(F)c2)O1", "score": -0.957352340221405, "best_so_far": 0.09763296693563461}
+{"call": 48109, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(F)c2)C1)c1ccc(F)cc1", "score": -1.0973458290100098, "best_so_far": 0.09763296693563461}
+{"call": 48110, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.46140313148498535, "best_so_far": 0.09763296693563461}
+{"call": 48111, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.9661180973052979, "best_so_far": 0.09763296693563461}
+{"call": 48112, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0980291366577148, "best_so_far": 0.09763296693563461}
+{"call": 48113, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5861215591430664, "best_so_far": 0.09763296693563461}
+{"call": 48114, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.1196892261505127, "best_so_far": 0.09763296693563461}
+{"call": 48115, "smiles": "O=C(Cc1ccccc1)N1CCN(c2ccc(F)c3ncccc23)CC1", "score": -0.7900727391242981, "best_so_far": 0.09763296693563461}
+{"call": 48116, "smiles": "C[NH+]1CC=C(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)CC1", "score": -1.2440325021743774, "best_so_far": 0.09763296693563461}
+{"call": 48117, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352291345596313, "best_so_far": 0.09763296693563461}
+{"call": 48118, "smiles": "O=CN1CCN(c2ccc(Cl)cc2)CC1", "score": -1.6975160837173462, "best_so_far": 0.09763296693563461}
+{"call": 48119, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0238101482391357, "best_so_far": 0.09763296693563461}
+{"call": 48120, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1085009574890137, "best_so_far": 0.09763296693563461}
+{"call": 48121, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1", "score": -1.0457122325897217, "best_so_far": 0.09763296693563461}
+{"call": 48122, "smiles": "Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c(Br)c1", "score": -0.8855493664741516, "best_so_far": 0.09763296693563461}
+{"call": 48123, "smiles": "Cc1ccc(O)cc1C(=O)Nc1ccc(C(F)(F)F)nc1", "score": -0.9208446145057678, "best_so_far": 0.09763296693563461}
+{"call": 48124, "smiles": "CC(C)[NH+]1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1", "score": -0.8288244009017944, "best_so_far": 0.09763296693563461}
+{"call": 48125, "smiles": "O=C(c1cc(Cl)ccc1C(F)(F)F)N1CCOC2(CC[NH2+]CC2)C1", "score": -0.7618098258972168, "best_so_far": 0.09763296693563461}
+{"call": 48126, "smiles": "Cn1cc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2n1", "score": -0.974968433380127, "best_so_far": 0.09763296693563461}
+{"call": 48127, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)CCCC2", "score": -1.0594089031219482, "best_so_far": 0.09763296693563461}
+{"call": 48128, "smiles": "O=C(NC[C@@H]1CC12CCOCC2)c1ccc2c(c1)CCC2", "score": -1.3418726921081543, "best_so_far": 0.09763296693563461}
+{"call": 48129, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(O)c1", "score": -1.091281533241272, "best_so_far": 0.09763296693563461}
+{"call": 48130, "smiles": "CC(C)(C)CCCC(=O)NC[C@H]1CCCN(c2ccccc2)C1", "score": -1.490476131439209, "best_so_far": 0.09763296693563461}
+{"call": 48131, "smiles": "Cc1cc(OCc2ccccc2)cc(-c2ccccc2)c1C", "score": -1.2927043437957764, "best_so_far": 0.09763296693563461}
+{"call": 48132, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)cn1", "score": -1.4976983070373535, "best_so_far": 0.09763296693563461}
+{"call": 48133, "smiles": "Fc1ccc(CNC2CCCN(c3ccccc3)C2)c(Cl)c1", "score": -0.9886724948883057, "best_so_far": 0.09763296693563461}
+{"call": 48134, "smiles": "NC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)nc1", "score": -1.2070446014404297, "best_so_far": 0.09763296693563461}
+{"call": 48135, "smiles": "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Cl)nc1", "score": -0.8520877957344055, "best_so_far": 0.09763296693563461}
+{"call": 48136, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c1", "score": -0.908955991268158, "best_so_far": 0.09763296693563461}
+{"call": 48137, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ncccc1F", "score": -0.8894777297973633, "best_so_far": 0.09763296693563461}
+{"call": 48138, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7681304216384888, "best_so_far": 0.09763296693563461}
+{"call": 48139, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC[C@@H](c2cccc(F)c2)C1", "score": -0.7486989498138428, "best_so_far": 0.09763296693563461}
+{"call": 48140, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)c1", "score": -0.8862291574478149, "best_so_far": 0.09763296693563461}
+{"call": 48141, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2n1", "score": -0.4059576690196991, "best_so_far": 0.09763296693563461}
+{"call": 48142, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0216068029403687, "best_so_far": 0.09763296693563461}
+{"call": 48143, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.7125017642974854, "best_so_far": 0.09763296693563461}
+{"call": 48144, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -1.0385183095932007, "best_so_far": 0.09763296693563461}
+{"call": 48145, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9095464944839478, "best_so_far": 0.09763296693563461}
+{"call": 48146, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1313008069992065, "best_so_far": 0.09763296693563461}
+{"call": 48147, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.7427046298980713, "best_so_far": 0.09763296693563461}
+{"call": 48148, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6518126130104065, "best_so_far": 0.09763296693563461}
+{"call": 48149, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9479727745056152, "best_so_far": 0.09763296693563461}
+{"call": 48150, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.858102023601532, "best_so_far": 0.09763296693563461}
+{"call": 48151, "smiles": "CCCCCCCCCC(=O)N1CCN(C(=O)Cc2ccc(O)cc2)CC1", "score": -1.4282667636871338, "best_so_far": 0.09763296693563461}
+{"call": 48152, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(F)c3)CC2)cc1", "score": -0.8605971336364746, "best_so_far": 0.09763296693563461}
+{"call": 48153, "smiles": "CC(C)C(C)C(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -0.8735417723655701, "best_so_far": 0.09763296693563461}
+{"call": 48154, "smiles": "C[NH+]1CC[C@@]2(CCCCN(C(=O)c3ccc(C(F)(F)F)cc3)C2)C1", "score": -0.9137653708457947, "best_so_far": 0.09763296693563461}
+{"call": 48155, "smiles": "O=C(c1ccccc1C(F)(F)F)N1CC[C@@H](O)C2(CCOCC2)C1", "score": -0.9490506052970886, "best_so_far": 0.09763296693563461}
+{"call": 48156, "smiles": "O=C(c1ccc(F)cc1C(F)(F)F)N1CCOC2(CCCCC2)C1", "score": -0.9191238880157471, "best_so_far": 0.09763296693563461}
+{"call": 48157, "smiles": "CS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1", "score": -0.970633327960968, "best_so_far": 0.09763296693563461}
+{"call": 48158, "smiles": "C[NH+]1CCN(CC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)CC1", "score": -0.7544440627098083, "best_so_far": 0.09763296693563461}
+{"call": 48159, "smiles": "O=C(Cc1ccccc1)N1CCN(c2nc([O-])c3ccccc3n2)CC1", "score": -0.6888117790222168, "best_so_far": 0.09763296693563461}
+{"call": 48160, "smiles": "O=C(Cc1ccccc1)N1CCN(CCc2ccncc2)CC1", "score": -1.5063906908035278, "best_so_far": 0.09763296693563461}
+{"call": 48161, "smiles": "O=C(Cc1ccccc1)N1CCN(CCc2ccncn2)CC1", "score": -1.520127773284912, "best_so_far": 0.09763296693563461}
+{"call": 48162, "smiles": "CC(C)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1", "score": -0.8269553184509277, "best_so_far": 0.09763296693563461}
+{"call": 48163, "smiles": "NS(=O)(=O)[C@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1", "score": -0.8998693823814392, "best_so_far": 0.09763296693563461}
+{"call": 48164, "smiles": "NS(=O)(=O)C1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1", "score": -0.9013362526893616, "best_so_far": 0.09763296693563461}
+{"call": 48165, "smiles": "O=C(c1cccc(C(F)(F)F)c1)N1CC[C@](O)(C2CCCCC2)C1", "score": -0.9003793597221375, "best_so_far": 0.09763296693563461}
+{"call": 48166, "smiles": "O=C(N[C@H]1CCC[NH+](C2CCCCCC2)C1)c1ccc(F)cc1", "score": -1.1922684907913208, "best_so_far": 0.09763296693563461}
+{"call": 48167, "smiles": "O=C(NC1CCC(N2CCOC2=O)CC1)c1ccc(F)cc1", "score": -1.1459184885025024, "best_so_far": 0.09763296693563461}
+{"call": 48168, "smiles": "O=C(NC1(c2ccccc2F)CCCCC1)c1ccc(Br)cc1", "score": -0.9813353419303894, "best_so_far": 0.09763296693563461}
+{"call": 48169, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -1.2735275030136108, "best_so_far": 0.09763296693563461}
+{"call": 48170, "smiles": "Nc1cccc(N2CCN(C(=O)c3cccc4ccc(F)cc34)CC2)c1", "score": -0.6665710806846619, "best_so_far": 0.09763296693563461}
+{"call": 48171, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4ccc(F)cc4c3)CC2)c1", "score": -0.6449623703956604, "best_so_far": 0.09763296693563461}
+{"call": 48172, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3944219946861267, "best_so_far": 0.09763296693563461}
+{"call": 48173, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.47535499930381775, "best_so_far": 0.09763296693563461}
+{"call": 48174, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5977471470832825, "best_so_far": 0.09763296693563461}
+{"call": 48175, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6258193850517273, "best_so_far": 0.09763296693563461}
+{"call": 48176, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3986588716506958, "best_so_far": 0.09763296693563461}
+{"call": 48177, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.5722517371177673, "best_so_far": 0.09763296693563461}
+{"call": 48178, "smiles": "O=C(Cc1ccccc1)N1CCN(c2nc(O)c3ccccc3n2)CC1", "score": -0.7344602346420288, "best_so_far": 0.09763296693563461}
+{"call": 48179, "smiles": "Nc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)nc2ccccc12", "score": -0.6441469788551331, "best_so_far": 0.09763296693563461}
+{"call": 48180, "smiles": "Cc1ccc2ccc(N3CCN(C(=O)Cc4ccccc4)CC3)nc2c1", "score": -0.8158837556838989, "best_so_far": 0.09763296693563461}
+{"call": 48181, "smiles": "Cc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)nc2ccccc12", "score": -0.6404570937156677, "best_so_far": 0.09763296693563461}
+{"call": 48182, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8444701433181763, "best_so_far": 0.09763296693563461}
+{"call": 48183, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.7571567296981812, "best_so_far": 0.09763296693563461}
+{"call": 48184, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5129908323287964, "best_so_far": 0.09763296693563461}
+{"call": 48185, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5770642757415771, "best_so_far": 0.09763296693563461}
+{"call": 48186, "smiles": "O=C(c1ccc2ccc(Cl)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5158649682998657, "best_so_far": 0.09763296693563461}
+{"call": 48187, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4698044955730438, "best_so_far": 0.09763296693563461}
+{"call": 48188, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(N)cc4)CC3)ccc21", "score": -0.5390188694000244, "best_so_far": 0.09763296693563461}
+{"call": 48189, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6245535016059875, "best_so_far": 0.09763296693563461}
+{"call": 48190, "smiles": "Nc1cccc([C@@H]2CCCN(C(=O)c3cc(F)c(F)c(F)c3)C2)c1", "score": -0.36503690481185913, "best_so_far": 0.09763296693563461}
+{"call": 48191, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCC[C@@H](c2cccc(F)c2)C1", "score": -0.4831686317920685, "best_so_far": 0.09763296693563461}
+{"call": 48192, "smiles": "CN1CCCc2cc(C(=O)N3CCC[C@@H](c4cccc(F)c4)C3)ccc21", "score": -0.5190359950065613, "best_so_far": 0.09763296693563461}
+{"call": 48193, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC[C@@H](c2cccc(Br)c2)C1", "score": -0.6316159963607788, "best_so_far": 0.09763296693563461}
+{"call": 48194, "smiles": "C[NH+]1CCN(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)CC1", "score": -0.8173782229423523, "best_so_far": 0.09763296693563461}
+{"call": 48195, "smiles": "CC1CC[NH+](CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)CC1", "score": -0.7892276644706726, "best_so_far": 0.09763296693563461}
+{"call": 48196, "smiles": "C[NH+]1CCN(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)CC1", "score": -0.7421789765357971, "best_so_far": 0.09763296693563461}
+{"call": 48197, "smiles": "C[NH+]1CCC(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)CC1", "score": -0.6686016321182251, "best_so_far": 0.09763296693563461}
+{"call": 48198, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.35814929008483887, "best_so_far": 0.09763296693563461}
+{"call": 48199, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2cccc(F)c2)CC1", "score": -0.6767026782035828, "best_so_far": 0.09763296693563461}
+{"call": 48200, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4930127263069153, "best_so_far": 0.09763296693563461}
+{"call": 48201, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4ccc(F)cc4c3)CC2)c1", "score": -0.6513137817382812, "best_so_far": 0.09763296693563461}
+{"call": 48202, "smiles": "O=C(Nc1cccc(O)c1)[C@H]1CCCCN1c1ccccc1Cl", "score": -0.972278356552124, "best_so_far": 0.09763296693563461}
+{"call": 48203, "smiles": "Cc1cc(NCc2ccc(C(F)(F)F)cc2)ccc1F", "score": -1.169862151145935, "best_so_far": 0.09763296693563461}
+{"call": 48204, "smiles": "Cc1c(C(=O)Nc2ccc(F)cc2Cl)nnn1-c1ccccc1", "score": -0.5638367533683777, "best_so_far": 0.09763296693563461}
+{"call": 48205, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0658069849014282, "best_so_far": 0.09763296693563461}
+{"call": 48206, "smiles": "O=C(Cc1ccc2c(F)cccc2c1)NCc1ccc(F)cc1", "score": -0.9781895279884338, "best_so_far": 0.09763296693563461}
+{"call": 48207, "smiles": "C[NH+]1CCN(c2ccccc2C(=O)Nc2ncccc2F)CC1", "score": -0.9052903056144714, "best_so_far": 0.09763296693563461}
+{"call": 48208, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(Nc2ccccc2Cl)CC1", "score": -0.829703688621521, "best_so_far": 0.09763296693563461}
+{"call": 48209, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3812586069107056, "best_so_far": 0.09763296693563461}
+{"call": 48210, "smiles": "CC(C)(O)CC(=O)c1cccc(OCc2ccccc2)c1", "score": -1.6002223491668701, "best_so_far": 0.09763296693563461}
+{"call": 48211, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1149075031280518, "best_so_far": 0.09763296693563461}
+{"call": 48212, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1", "score": -1.178295373916626, "best_so_far": 0.09763296693563461}
+{"call": 48213, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2F)cn1", "score": -0.8824417591094971, "best_so_far": 0.09763296693563461}
+{"call": 48214, "smiles": "CCN1CCN(CCNCc2ccc(Cl)cc2)CC1", "score": -1.578265905380249, "best_so_far": 0.09763296693563461}
+{"call": 48215, "smiles": "COc1ccc(CC2CCN(c3ccc(C#N)cn3)CC2)cc1", "score": -1.121716856956482, "best_so_far": 0.09763296693563461}
+{"call": 48216, "smiles": "C[C@H]([NH3+])c1ccc(NC(=O)CCc2ccc(O)cc2)cc1", "score": -1.4988089799880981, "best_so_far": 0.09763296693563461}
+{"call": 48217, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0649734735488892, "best_so_far": 0.09763296693563461}
+{"call": 48218, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1526786088943481, "best_so_far": 0.09763296693563461}
+{"call": 48219, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)CCC3)c(C)n1", "score": -0.898969292640686, "best_so_far": 0.09763296693563461}
+{"call": 48220, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0468405485153198, "best_so_far": 0.09763296693563461}
+{"call": 48221, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2376853227615356, "best_so_far": 0.09763296693563461}
+{"call": 48222, "smiles": "C[C@H](NC(=O)N1CCC2(CCCC2)C1)c1ccc(F)cc1", "score": -1.3035707473754883, "best_so_far": 0.09763296693563461}
+{"call": 48223, "smiles": "O=C(COc1ccc(Cl)cc1)Nc1ccc2ncsc2c1", "score": -1.1541712284088135, "best_so_far": 0.09763296693563461}
+{"call": 48224, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3ccn(C)n3)C2)cc1", "score": -1.2824698686599731, "best_so_far": 0.09763296693563461}
+{"call": 48225, "smiles": "Cc1ccc(C(=O)N2CCC3(CCN3c3ccc(F)cc3)C2)cc1", "score": -0.8844221830368042, "best_so_far": 0.09763296693563461}
+{"call": 48226, "smiles": "O=C(NCC(O)=NCCc1ccccc1)c1ccc(Cl)cc1", "score": -1.4764662981033325, "best_so_far": 0.09763296693563461}
+{"call": 48227, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)CC(C)O3)cc1", "score": -1.2989004850387573, "best_so_far": 0.09763296693563461}
+{"call": 48228, "smiles": "CC[C@](C)(O)CNC(=O)N1CCC(c2ccccc2)CC1", "score": -1.5492573976516724, "best_so_far": 0.09763296693563461}
+{"call": 48229, "smiles": "O=C(CC1CCCCC1)NC[C@H](O)Cc1ccc(Br)cc1", "score": -1.4721856117248535, "best_so_far": 0.09763296693563461}
+{"call": 48230, "smiles": "O=C(N[C@@H]1C[C@@H]2CCCC[NH+]2C1)c1ccc(-n2cccn2)cc1", "score": -1.0982156991958618, "best_so_far": 0.09763296693563461}
+{"call": 48231, "smiles": "CC1CN(c2ccc(CNc3ccccc3)cc2)CC(C)O1", "score": -1.5037535429000854, "best_so_far": 0.09763296693563461}
+{"call": 48232, "smiles": "O=C(Nc1ccc(-c2ccc(O)cc2)cc1)c1ccccc1O", "score": -1.2183359861373901, "best_so_far": 0.09763296693563461}
+{"call": 48233, "smiles": "Cc1ccc(NC(=O)N2CCC(C(=O)O)CC2)cc1C", "score": -1.2170757055282593, "best_so_far": 0.09763296693563461}
+{"call": 48234, "smiles": "Nc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.978117823600769, "best_so_far": 0.09763296693563461}
+{"call": 48235, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2cccc(F)c2)CC1", "score": -1.0555704832077026, "best_so_far": 0.09763296693563461}
+{"call": 48236, "smiles": "Cc1nnc(NC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)s1", "score": -0.7140794992446899, "best_so_far": 0.09763296693563461}
+{"call": 48237, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@H]1CCCN(c2ccccc2)C1", "score": -0.9317992925643921, "best_so_far": 0.09763296693563461}
+{"call": 48238, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)[nH]1", "score": -1.207295298576355, "best_so_far": 0.09763296693563461}
+{"call": 48239, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8574081659317017, "best_so_far": 0.09763296693563461}
+{"call": 48240, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.1789207458496094, "best_so_far": 0.09763296693563461}
+{"call": 48241, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3653620481491089, "best_so_far": 0.09763296693563461}
+{"call": 48242, "smiles": "Cc1ccccc1[C@H]1CCCCN1C(=O)N[C@@H]1CCC[C@H](F)C1", "score": -0.9182747602462769, "best_so_far": 0.09763296693563461}
+{"call": 48243, "smiles": "O=C(NC1CCCCCC1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.2322235107421875, "best_so_far": 0.09763296693563461}
+{"call": 48244, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCCC[C@@H]1c1ccccc1", "score": -0.9491032958030701, "best_so_far": 0.09763296693563461}
+{"call": 48245, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2)c(F)c1", "score": -1.0275261402130127, "best_so_far": 0.09763296693563461}
+{"call": 48246, "smiles": "O=C(Nc1ccc(O)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -1.0549176931381226, "best_so_far": 0.09763296693563461}
+{"call": 48247, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC(c2ccccc2)CC1", "score": -0.9368342757225037, "best_so_far": 0.09763296693563461}
+{"call": 48248, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5176472067832947, "best_so_far": 0.09763296693563461}
+{"call": 48249, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -1.2857823371887207, "best_so_far": 0.09763296693563461}
+{"call": 48250, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "score": -0.8608552813529968, "best_so_far": 0.09763296693563461}
+{"call": 48251, "smiles": "Cc1cc(Br)ccc1C(=O)NC1CC[NH+](C(C)(C)C)CC1", "score": -0.8032677173614502, "best_so_far": 0.09763296693563461}
+{"call": 48252, "smiles": "Cc1ccc([C@@H]2CCCN(C(=O)NCC(C)(C)O)C2)cc1", "score": -1.4509015083312988, "best_so_far": 0.09763296693563461}
+{"call": 48253, "smiles": "Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c(O)c1", "score": -1.0292987823486328, "best_so_far": 0.09763296693563461}
+{"call": 48254, "smiles": "Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)c(C)n1", "score": -0.9628741145133972, "best_so_far": 0.09763296693563461}
+{"call": 48255, "smiles": "O=C(Nc1ccccc1N1CCCC1=O)c1ccc(F)cc1", "score": -1.108970284461975, "best_so_far": 0.09763296693563461}
+{"call": 48256, "smiles": "COc1ccccc1C(=O)NCc1ccc(Br)s1", "score": -1.3615471124649048, "best_so_far": 0.09763296693563461}
+{"call": 48257, "smiles": "O=C(Nc1ccc2ncsc2c1)c1ccccc1-n1cccn1", "score": -0.9263215661048889, "best_so_far": 0.09763296693563461}
+{"call": 48258, "smiles": "O=C(NC[C@@H](O)Cc1cccc(Br)c1)c1ccc(Br)cc1", "score": -1.1807838678359985, "best_so_far": 0.09763296693563461}
+{"call": 48259, "smiles": "O=C1CCCN1c1cccc(Br)c1", "score": -1.6384491920471191, "best_so_far": 0.09763296693563461}
+{"call": 48260, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCO[C@H](c2cccc(Cl)c2)C1", "score": -1.005783200263977, "best_so_far": 0.09763296693563461}
+{"call": 48261, "smiles": "Cc1cc(O)cc(NC(=O)c2cccc(C(N)=O)c2)c1", "score": -1.291609764099121, "best_so_far": 0.09763296693563461}
+{"call": 48262, "smiles": "Cn1nccc1CC(=O)Nc1ccc(CC(C)(C)O)cc1", "score": -1.5150249004364014, "best_so_far": 0.09763296693563461}
+{"call": 48263, "smiles": "CC(=O)Nc1ccc(N2CC[NH+](CC(F)(F)F)CC2)cc1", "score": -1.265653133392334, "best_so_far": 0.09763296693563461}
+{"call": 48264, "smiles": "O=C(O)c1ccc(NCC(O)=NC2CCCCC2)cc1", "score": -1.570570468902588, "best_so_far": 0.09763296693563461}
+{"call": 48265, "smiles": "O=C(C[NH+]1CCCCC1)Nc1ccc(-c2ccc(F)cc2)nc1", "score": -1.1399288177490234, "best_so_far": 0.09763296693563461}
+{"call": 48266, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6472426056861877, "best_so_far": 0.09763296693563461}
+{"call": 48267, "smiles": "O=C(c1ccc(O)cc1)N1CC[C@@H]2[C@@H]1CCN2c1ccc(F)cc1", "score": -0.729573667049408, "best_so_far": 0.09763296693563461}
+{"call": 48268, "smiles": "Cc1ccc(N2[C@H](C)CN(C(=O)c3ccc(F)cc3)C[C@@H]2C)cc1", "score": -0.6914499998092651, "best_so_far": 0.09763296693563461}
+{"call": 48269, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8220118880271912, "best_so_far": 0.09763296693563461}
+{"call": 48270, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8241578936576843, "best_so_far": 0.09763296693563461}
+{"call": 48271, "smiles": "Cc1cnc(NC(=O)c2cn[nH]c2-c2ccc(F)cc2)s1", "score": -0.9036799669265747, "best_so_far": 0.09763296693563461}
+{"call": 48272, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -1.1788488626480103, "best_so_far": 0.09763296693563461}
+{"call": 48273, "smiles": "Cc1occc1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.2337220907211304, "best_so_far": 0.09763296693563461}
+{"call": 48274, "smiles": "CC(C)(C)[NH+]1CCCC[C@H]1C(=O)Nc1ccc(Br)cc1O", "score": -0.8717494606971741, "best_so_far": 0.09763296693563461}
+{"call": 48275, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "score": -0.6650806069374084, "best_so_far": 0.09763296693563461}
+{"call": 48276, "smiles": "CC(C)(C)c1ccc(NC(=O)[C@H]2CCNC(=O)N2)cc1", "score": -1.2636916637420654, "best_so_far": 0.09763296693563461}
+{"call": 48277, "smiles": "CC(C)(C)[C@@H]1CC[C@H](NC(=O)N2CCc3sccc3C2)C1", "score": -0.8699389100074768, "best_so_far": 0.09763296693563461}
+{"call": 48278, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9231272339820862, "best_so_far": 0.09763296693563461}
+{"call": 48279, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -1.0196815729141235, "best_so_far": 0.09763296693563461}
+{"call": 48280, "smiles": "Cc1ccccc1-c1ccc(NC(=O)c2cccc(F)c2)cc1", "score": -1.0951354503631592, "best_so_far": 0.09763296693563461}
+{"call": 48281, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(O)cc2)CC1", "score": -1.1780592203140259, "best_so_far": 0.09763296693563461}
+{"call": 48282, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.389514446258545, "best_so_far": 0.09763296693563461}
+{"call": 48283, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(F)cc3)[nH]c2c1", "score": -1.2196404933929443, "best_so_far": 0.09763296693563461}
+{"call": 48284, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cn1", "score": -1.5407154560089111, "best_so_far": 0.09763296693563461}
+{"call": 48285, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Br)cc3s2)cn1", "score": -0.8015182018280029, "best_so_far": 0.09763296693563461}
+{"call": 48286, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1ccc(F)cc1Cl", "score": -0.8214161992073059, "best_so_far": 0.09763296693563461}
+{"call": 48287, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@H]1c1ccccc1", "score": -0.9372538924217224, "best_so_far": 0.09763296693563461}
+{"call": 48288, "smiles": "Nc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2F)cn1", "score": -0.8352416753768921, "best_so_far": 0.09763296693563461}
+{"call": 48289, "smiles": "O=C(Nc1ccc(F)cc1)N1CCCC[C@H]1c1ccccc1Cl", "score": -0.8743894100189209, "best_so_far": 0.09763296693563461}
+{"call": 48290, "smiles": "C[NH+]1CCN(c2ccccc2NC(=O)c2ccccc2F)CC1", "score": -1.030463457107544, "best_so_far": 0.09763296693563461}
+{"call": 48291, "smiles": "Cc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)nc1", "score": -1.1868070363998413, "best_so_far": 0.09763296693563461}
+{"call": 48292, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccccc1N1CCCC1=O", "score": -1.0283031463623047, "best_so_far": 0.09763296693563461}
+{"call": 48293, "smiles": "C[NH+]1CCN(c2ccccc2NC(=O)c2ccccc2Br)CC1", "score": -1.047317624092102, "best_so_far": 0.09763296693563461}
+{"call": 48294, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382924318313599, "best_so_far": 0.09763296693563461}
+{"call": 48295, "smiles": "Cc1ccccc1C(=O)N[C@@H]1C[NH+](C)CC[C@H]1c1ccccc1", "score": -1.0817244052886963, "best_so_far": 0.09763296693563461}
+{"call": 48296, "smiles": "[C-]c1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(N)c1", "score": -0.9857872128486633, "best_so_far": 0.09763296693563461}
+{"call": 48297, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0755081176757812, "best_so_far": 0.09763296693563461}
+{"call": 48298, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4762670397758484, "best_so_far": 0.09763296693563461}
+{"call": 48299, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5276600122451782, "best_so_far": 0.09763296693563461}
+{"call": 48300, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(N)ccc4c3)CC2)cc1", "score": -0.6657592058181763, "best_so_far": 0.09763296693563461}
+{"call": 48301, "smiles": "O=C(c1ccc(Cl)c2ncccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.32258832454681396, "best_so_far": 0.09763296693563461}
+{"call": 48302, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "score": -0.6828129291534424, "best_so_far": 0.09763296693563461}
+{"call": 48303, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(Cl)c1", "score": -0.893684983253479, "best_so_far": 0.09763296693563461}
+{"call": 48304, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(I)cc2F)CC1", "score": -0.729584276676178, "best_so_far": 0.09763296693563461}
+{"call": 48305, "smiles": "CC(C)(C)[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(Br)cc1F", "score": -0.7268164157867432, "best_so_far": 0.09763296693563461}
+{"call": 48306, "smiles": "Cc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)[C@H]2c2ccc(F)cc2)cc1", "score": -0.8376109600067139, "best_so_far": 0.09763296693563461}
+{"call": 48307, "smiles": "CC1CN(C(=O)c2ccc(Cl)cc2)CC(C)N1c1ccc(Br)cc1", "score": -0.4678976833820343, "best_so_far": 0.09763296693563461}
+{"call": 48308, "smiles": "Cc1ccc(C(=O)N2CC3CCN(c4ccc(Cl)cc4)C3C2)cc1", "score": -0.7505369782447815, "best_so_far": 0.09763296693563461}
+{"call": 48309, "smiles": "CC1CN(C(=O)c2ccc(Cl)cc2)CC(C)N1c1ccc(Cl)cc1", "score": -0.488560289144516, "best_so_far": 0.09763296693563461}
+{"call": 48310, "smiles": "O=C(c1ccc(F)cc1)N1CC[C@@H]2[C@@H]1CCN2c1ccc(F)cc1", "score": -0.6134296655654907, "best_so_far": 0.09763296693563461}
+{"call": 48311, "smiles": "O=C(c1ccc(F)cc1)N1CC[C@@H]2[C@H]1CCN2c1ccc(F)cc1", "score": -0.6035938858985901, "best_so_far": 0.09763296693563461}
+{"call": 48312, "smiles": "O=C(c1ccc(O)cc1)N1CC[C@@H]2[C@H]1CCN2c1ccc(F)cc1", "score": -0.7350355386734009, "best_so_far": 0.09763296693563461}
+{"call": 48313, "smiles": "O=C(c1ccc(F)cc1)N1CCC[C@@]12CCN2c1ccc(F)cc1", "score": -0.8989120125770569, "best_so_far": 0.09763296693563461}
+{"call": 48314, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Br)cc3[nH]2)cn1", "score": -1.0096662044525146, "best_so_far": 0.09763296693563461}
+{"call": 48315, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Br)cc3o2)nc1", "score": -0.9360778331756592, "best_so_far": 0.09763296693563461}
+{"call": 48316, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(Br)cc3)[nH]c2c1", "score": -1.0137081146240234, "best_so_far": 0.09763296693563461}
+{"call": 48317, "smiles": "O=C(NCc1ccc(Cl)cn1)c1cc2ccc(O)cc2[nH]1", "score": -0.9687085747718811, "best_so_far": 0.09763296693563461}
+{"call": 48318, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1)c1ccc(O)cc1O", "score": -1.1201881170272827, "best_so_far": 0.09763296693563461}
+{"call": 48319, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2)c(C)c1", "score": -1.089101791381836, "best_so_far": 0.09763296693563461}
+{"call": 48320, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1ccc(O)cc1F", "score": -1.0279321670532227, "best_so_far": 0.09763296693563461}
+{"call": 48321, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2)c(C)c1", "score": -1.0838327407836914, "best_so_far": 0.09763296693563461}
+{"call": 48322, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8316506147384644, "best_so_far": 0.09763296693563461}
+{"call": 48323, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9498639106750488, "best_so_far": 0.09763296693563461}
+{"call": 48324, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9095311760902405, "best_so_far": 0.09763296693563461}
+{"call": 48325, "smiles": "Cc1ccc(N2CCN(C=O)CC2)cc1", "score": -1.7228913307189941, "best_so_far": 0.09763296693563461}
+{"call": 48326, "smiles": "O=C(Nc1ccccc1O)N1CCOC[C@H]1c1ccc(F)cc1", "score": -1.175764799118042, "best_so_far": 0.09763296693563461}
+{"call": 48327, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@@H]1c1ccc(Br)cc1", "score": -0.9561994671821594, "best_so_far": 0.09763296693563461}
+{"call": 48328, "smiles": "O=C(Nc1ccccc1O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0618892908096313, "best_so_far": 0.09763296693563461}
+{"call": 48329, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8933387398719788, "best_so_far": 0.09763296693563461}
+{"call": 48330, "smiles": "NC(=O)c1ccc(C2CCCCC2)cc1", "score": -1.7429890632629395, "best_so_far": 0.09763296693563461}
+{"call": 48331, "smiles": "C1=C(c2ccccc2)C(COCc2ccccc2)=N1", "score": -1.643888235092163, "best_so_far": 0.09763296693563461}
+{"call": 48332, "smiles": "O=C(NC1CCCC1)c1ccc(F)cc1", "score": -1.7061313390731812, "best_so_far": 0.09763296693563461}
+{"call": 48333, "smiles": "CC(=O)NCc1ccccc1", "score": -1.9534791707992554, "best_so_far": 0.09763296693563461}
+{"call": 48334, "smiles": "CNC(=O)CC(=O)c1cccc(C)c1", "score": -1.7704111337661743, "best_so_far": 0.09763296693563461}
+{"call": 48335, "smiles": "CC1=CC=C1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1852039098739624, "best_so_far": 0.09763296693563461}
+{"call": 48336, "smiles": "Cc1ccc(C(=O)N2CCN(C=O)CC2)cc1", "score": -1.6324338912963867, "best_so_far": 0.09763296693563461}
+{"call": 48337, "smiles": "O=CNC1CCN(c2ccc(F)cc2)CC1", "score": -1.652843713760376, "best_so_far": 0.09763296693563461}
+{"call": 48338, "smiles": "Cc1cc(C(N)=O)no1", "score": -1.9708305597305298, "best_so_far": 0.09763296693563461}
+{"call": 48339, "smiles": "O=CN1CC[C@@](O)(Cc2ccccc2)C1", "score": -1.8223332166671753, "best_so_far": 0.09763296693563461}
+{"call": 48340, "smiles": "Cn1ccc(NC=O)n1", "score": -2.0272417068481445, "best_so_far": 0.09763296693563461}
+{"call": 48341, "smiles": "CCOc1ccccc1NC=O", "score": -1.9402213096618652, "best_so_far": 0.09763296693563461}
+{"call": 48342, "smiles": "CCc1ccc(CNC=O)cc1", "score": -1.8982231616973877, "best_so_far": 0.09763296693563461}
+{"call": 48343, "smiles": "CCC(C)(C)C(=O)Nc1ccc(Cc2ccccc2)cc1", "score": -1.5474853515625, "best_so_far": 0.09763296693563461}
+{"call": 48344, "smiles": "NC(=O)c1ccc(-c2ccccc2)o1", "score": -1.7698975801467896, "best_so_far": 0.09763296693563461}
+{"call": 48345, "smiles": "CNC(=O)C1CC[NH+](C)CC1", "score": -1.9027916193008423, "best_so_far": 0.09763296693563461}
+{"call": 48346, "smiles": "Cn1cc(C(N)=O)c(-c2ccccc2)n1", "score": -1.5522011518478394, "best_so_far": 0.09763296693563461}
+{"call": 48347, "smiles": "Cc1ccc(C(=O)N2CCN(C)CC2)o1", "score": -1.6821078062057495, "best_so_far": 0.09763296693563461}
+{"call": 48348, "smiles": "O=CN1CCC(C[NH+]2CC[C@H](O)C2)CC1", "score": -1.7586169242858887, "best_so_far": 0.09763296693563461}
+{"call": 48349, "smiles": "O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccccc1", "score": -1.5231319665908813, "best_so_far": 0.09763296693563461}
+{"call": 48350, "smiles": "O=C(Nc1ccc(C2CCOCC2)cc1)C1=Nc2ccccc21", "score": -1.150428295135498, "best_so_far": 0.09763296693563461}
+{"call": 48351, "smiles": "CC1=NN=C1c1ccc(NC(=O)Cc2ccccc2)cc1", "score": -1.529794692993164, "best_so_far": 0.09763296693563461}
+{"call": 48352, "smiles": "Cc1noc(-c2ccc(NC=O)cc2)n1", "score": -1.6883411407470703, "best_so_far": 0.09763296693563461}
+{"call": 48353, "smiles": "O=C(C1=Cc2ccccc21)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2447198629379272, "best_so_far": 0.09763296693563461}
+{"call": 48354, "smiles": "O=CN1CCC[C@H](Cc2ccccc2)C1", "score": -1.7881662845611572, "best_so_far": 0.09763296693563461}
+{"call": 48355, "smiles": "Cc1n[nH]c(-c2ccccc2)n1", "score": -1.7775174379348755, "best_so_far": 0.09763296693563461}
+{"call": 48356, "smiles": "C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "score": -1.5831366777420044, "best_so_far": 0.09763296693563461}
+{"call": 48357, "smiles": "Cc1ccc(CNC=O)cc1", "score": -1.9353880882263184, "best_so_far": 0.09763296693563461}
+{"call": 48358, "smiles": "O=C(Nc1ccccc1)N1CC[C@@H](O)C1", "score": -1.7703049182891846, "best_so_far": 0.09763296693563461}
+{"call": 48359, "smiles": "O=C(Nc1ccc(F)cc1)c1c[nH]nn1", "score": -1.668192744255066, "best_so_far": 0.09763296693563461}
+{"call": 48360, "smiles": "CC1=NC(c2ccc(NC(=O)Cc3ccccn3)cc2)=N1", "score": -1.259387493133545, "best_so_far": 0.09763296693563461}
+{"call": 48361, "smiles": "O=C(Nc1cccc(F)c1)c1cc[nH]n1", "score": -1.6927127838134766, "best_so_far": 0.09763296693563461}
+{"call": 48362, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC2=CN=C2c2ccc(F)cc2)C1", "score": -1.0576000213623047, "best_so_far": 0.09763296693563461}
+{"call": 48363, "smiles": "O=CN[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.7893190383911133, "best_so_far": 0.09763296693563461}
+{"call": 48364, "smiles": "Cc1ccc(C(=O)N2CCC(N)CC2)s1", "score": -1.4138598442077637, "best_so_far": 0.09763296693563461}
+{"call": 48365, "smiles": "O=CNC[C@@H]1CCCO1", "score": -2.043843984603882, "best_so_far": 0.09763296693563461}
+{"call": 48366, "smiles": "O=CN1CCN(C(=O)c2ccccc2)CC1", "score": -1.7143096923828125, "best_so_far": 0.09763296693563461}
+{"call": 48367, "smiles": "O=CN1CCN(C(=O)c2ccccc2)CC1", "score": -1.7141989469528198, "best_so_far": 0.09763296693563461}
+{"call": 48368, "smiles": "O=CN1CCN(C(=O)c2ccccc2)CC1", "score": -1.7143101692199707, "best_so_far": 0.09763296693563461}
+{"call": 48369, "smiles": "Cc1cc(C(=O)N2CCN(C)CC2)no1", "score": -1.6997978687286377, "best_so_far": 0.09763296693563461}
+{"call": 48370, "smiles": "O=Cc1ccc(-c2ccccc2)cc1", "score": -1.805023431777954, "best_so_far": 0.09763296693563461}
+{"call": 48371, "smiles": "NC(=O)c1cc(-c2ccccc2)[nH]n1", "score": -1.7142515182495117, "best_so_far": 0.09763296693563461}
+{"call": 48372, "smiles": "O=CN1CCN(C(=O)c2ccccc2)CC1", "score": -1.7623395919799805, "best_so_far": 0.09763296693563461}
+{"call": 48373, "smiles": "C[C@H]1CCCN(C(=O)c2ccn(C)n2)C1", "score": -1.5280191898345947, "best_so_far": 0.09763296693563461}
+{"call": 48374, "smiles": "Cc1nc(-c2ccc(C(N)=O)cc2)no1", "score": -1.5749297142028809, "best_so_far": 0.09763296693563461}
+{"call": 48375, "smiles": "C[C@@H]1CN(C(N)=O)CCO1", "score": -1.9234222173690796, "best_so_far": 0.09763296693563461}
+{"call": 48376, "smiles": "COc1ccc(N)cc1", "score": -1.9859837293624878, "best_so_far": 0.09763296693563461}
+{"call": 48377, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)C[C@@H]3CCc4ccccc43)cc2)CC1", "score": -1.0071117877960205, "best_so_far": 0.09763296693563461}
+{"call": 48378, "smiles": "O=C(CCc1ccccc1)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -1.4967509508132935, "best_so_far": 0.09763296693563461}
+{"call": 48379, "smiles": "O=C(CCc1ccccc1)NC1CCN(c2ccccc2)CC1", "score": -1.5087854862213135, "best_so_far": 0.09763296693563461}
+{"call": 48380, "smiles": "CC(C)CNC(=O)CCc1ccccc1", "score": -1.7954699993133545, "best_so_far": 0.09763296693563461}
+{"call": 48381, "smiles": "CCC(=O)NCc1nc2ccccc2[nH]1", "score": -1.652858853340149, "best_so_far": 0.09763296693563461}
+{"call": 48382, "smiles": "CCC(=O)Nc1ccc(-c2noc(C)n2)cc1", "score": -1.6018763780593872, "best_so_far": 0.09763296693563461}
+{"call": 48383, "smiles": "CC(C)(F)C(=O)Nc1ccc(O)cc1", "score": -1.7164671421051025, "best_so_far": 0.09763296693563461}
+{"call": 48384, "smiles": "O=CN[C@@H]1CCO[C@@H]1c1ccc(F)cc1", "score": -1.7020082473754883, "best_so_far": 0.09763296693563461}
+{"call": 48385, "smiles": "Cc1nc(-c2ccc(NC=O)cc2)no1", "score": -1.6957813501358032, "best_so_far": 0.09763296693563461}
+{"call": 48386, "smiles": "C[C@@H](C(=O)NCc1ccc2c(c1)CCO2)c1ccccc1", "score": -1.3826364278793335, "best_so_far": 0.09763296693563461}
+{"call": 48387, "smiles": "c1ccc(-c2ccc(NCc3ccc4c(c3)CO4)cc2)cc1", "score": -1.3796947002410889, "best_so_far": 0.09763296693563461}
+{"call": 48388, "smiles": "C[NH2+][C@H]1CCN(c2ccccc2)C1=O", "score": -1.7325048446655273, "best_so_far": 0.09763296693563461}
+{"call": 48389, "smiles": "NCc1ccccc1", "score": -2.0699758529663086, "best_so_far": 0.09763296693563461}
+{"call": 48390, "smiles": "NC(=O)Cc1noc(-c2ccccc2)n1", "score": -1.696365237236023, "best_so_far": 0.09763296693563461}
+{"call": 48391, "smiles": "CNC(=O)C[C@H](c1ccccc1)C(C)C", "score": -1.7672786712646484, "best_so_far": 0.09763296693563461}
+{"call": 48392, "smiles": "Cn1cc(NC=O)c(-c2ccccc2)n1", "score": -1.7020236253738403, "best_so_far": 0.09763296693563461}
+{"call": 48393, "smiles": "OCc1ccccc1", "score": -2.0822067260742188, "best_so_far": 0.09763296693563461}
+{"call": 48394, "smiles": "CC1=CC(c2ccc(NC(=O)Cc3ccccc3)cc2)=N1", "score": -1.5116033554077148, "best_so_far": 0.09763296693563461}
+{"call": 48395, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)C[C@H]3CCc4ccccc43)cc2)CC1", "score": -0.9070395827293396, "best_so_far": 0.09763296693563461}
+{"call": 48396, "smiles": "CC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.6314326524734497, "best_so_far": 0.09763296693563461}
+{"call": 48397, "smiles": "CC(C)(C)C(=O)Nc1ccccc1", "score": -1.828651785850525, "best_so_far": 0.09763296693563461}
+{"call": 48398, "smiles": "C[NH+]1CCC[C@@H](NC(=O)c2cncs2)C1", "score": -1.6642035245895386, "best_so_far": 0.09763296693563461}
+{"call": 48399, "smiles": "C[C@@H]1CN(c2ccc(NC=O)cc2)C[C@H](C)O1", "score": -1.6490672826766968, "best_so_far": 0.09763296693563461}
+{"call": 48400, "smiles": "C[C@@H]1CN(C(N)=O)CC[C@H]1c1ccsc1", "score": -1.4850740432739258, "best_so_far": 0.09763296693563461}
+{"call": 48401, "smiles": "Cc1ccc(-c2nonc2C(N)=O)cc1", "score": -1.527322769165039, "best_so_far": 0.09763296693563461}
+{"call": 48402, "smiles": "OC(=NC1CCCC1)Nc1ccc(OCc2ccccc2)cc1", "score": -1.5276087522506714, "best_so_far": 0.09763296693563461}
+{"call": 48403, "smiles": "c1ccc(-c2ccc(NCc3ccc4c(c3)OC4)cc2)cc1", "score": -1.3795859813690186, "best_so_far": 0.09763296693563461}
+{"call": 48404, "smiles": "O=C1CCN2C[C@H]12", "score": -2.0650336742401123, "best_so_far": 0.09763296693563461}
+{"call": 48405, "smiles": "CN1CC[NH+](Cc2ccccc2)CC1=O", "score": -1.7360626459121704, "best_so_far": 0.09763296693563461}
+{"call": 48406, "smiles": "CC(C)(C)C(C(=O)NCc1ccccc1)c1ccccc1", "score": -1.534523367881775, "best_so_far": 0.09763296693563461}
+{"call": 48407, "smiles": "CNC(=O)[C@H](C(=O)[O-])c1ccccc1", "score": -1.8131732940673828, "best_so_far": 0.09763296693563461}
+{"call": 48408, "smiles": "CNC(=O)[C@@H](CC(C)C)c1ccccc1", "score": -1.7187080383300781, "best_so_far": 0.09763296693563461}
+{"call": 48409, "smiles": "Cn1cc(NC(=O)C2CCNCC2)cn1", "score": -1.7376893758773804, "best_so_far": 0.09763296693563461}
+{"call": 48410, "smiles": "Cc1cc(C(=O)NC2CCNCC2)no1", "score": -1.7020303010940552, "best_so_far": 0.09763296693563461}
+{"call": 48411, "smiles": "Cn1cc(C(=O)NC2CCNCC2)cn1", "score": -1.687074899673462, "best_so_far": 0.09763296693563461}
+{"call": 48412, "smiles": "Cn1cc(C(=O)NC2CCNCC2)cn1", "score": -1.6833869218826294, "best_so_far": 0.09763296693563461}
+{"call": 48413, "smiles": "O=C(CC[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1", "score": -1.5267741680145264, "best_so_far": 0.09763296693563461}
+{"call": 48414, "smiles": "NC(=O)CCc1ccccc1", "score": -1.9440873861312866, "best_so_far": 0.09763296693563461}
+{"call": 48415, "smiles": "O=C(CC[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1", "score": -1.5234686136245728, "best_so_far": 0.09763296693563461}
+{"call": 48416, "smiles": "O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccccc1", "score": -1.5231291055679321, "best_so_far": 0.09763296693563461}
+{"call": 48417, "smiles": "NC(=O)CCc1ccccc1", "score": -1.9446845054626465, "best_so_far": 0.09763296693563461}
+{"call": 48418, "smiles": "CCC(=O)N[C@H]1CCCCN1C(C)=O", "score": -1.7261879444122314, "best_so_far": 0.09763296693563461}
+{"call": 48419, "smiles": "CCC(=O)NC[C@@H](O)Cc1ccccc1", "score": -1.8091819286346436, "best_so_far": 0.09763296693563461}
+{"call": 48420, "smiles": "O=C(CCc1ccc(I)cc1)NC(O)Cc1ccccc1", "score": -1.445682168006897, "best_so_far": 0.09763296693563461}
+{"call": 48421, "smiles": "Cn1cc(C(=O)N2CCC[C@@H](N)C2)cn1", "score": -1.4874191284179688, "best_so_far": 0.09763296693563461}
+{"call": 48422, "smiles": "Cc1cc(C(=O)N2CCC[C@H](O)C2)no1", "score": -1.6789488792419434, "best_so_far": 0.09763296693563461}
+{"call": 48423, "smiles": "Cc1cc(C(=O)N2CCC[C@@H](O)C2)n[nH]1", "score": -1.6256189346313477, "best_so_far": 0.09763296693563461}
+{"call": 48424, "smiles": "CC1=CC=C1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1", "score": -1.291497826576233, "best_so_far": 0.09763296693563461}
+{"call": 48425, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)C3CCCc4ccccc43)cc2)CC1", "score": -0.7980080842971802, "best_so_far": 0.09763296693563461}
+{"call": 48426, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)CC3=CC=C3)cc2)CC1", "score": -1.5221538543701172, "best_so_far": 0.09763296693563461}
+{"call": 48427, "smiles": "C[NH+]1CCN(c2ccc(N)cc2)CC1", "score": -1.721979022026062, "best_so_far": 0.09763296693563461}
+{"call": 48428, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)CC3=CC=C3)cc2)CC1", "score": -1.523697018623352, "best_so_far": 0.09763296693563461}
+{"call": 48429, "smiles": "Cc1cc(C(=O)N2CCC[C@H](C)C2)no1", "score": -1.6437278985977173, "best_so_far": 0.09763296693563461}
+{"call": 48430, "smiles": "CC1=NC(C(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)=C1", "score": -1.2096612453460693, "best_so_far": 0.09763296693563461}
+{"call": 48431, "smiles": "Cc1cc(C(=O)N2CCC[C@H](C)C2)no1", "score": -1.6436713933944702, "best_so_far": 0.09763296693563461}
+{"call": 48432, "smiles": "C[C@@H]1CCCN(C(=O)c2cnn(C)c2)C1", "score": -1.5834723711013794, "best_so_far": 0.09763296693563461}
+{"call": 48433, "smiles": "c1ccc(-c2ccc(NCc3ccc4c(c3)CO4)cc2)cc1", "score": -1.334860920906067, "best_so_far": 0.09763296693563461}
+{"call": 48434, "smiles": "CNc1ccc(-c2ccccc2)cc1", "score": -1.794124722480774, "best_so_far": 0.09763296693563461}
+{"call": 48435, "smiles": "c1ccc(-c2ccc(NCc3ccc4c(c3)CO4)cc2)cc1", "score": -1.3748890161514282, "best_so_far": 0.09763296693563461}
+{"call": 48436, "smiles": "NCc1ccc2c(c1)OCO2", "score": -1.9104174375534058, "best_so_far": 0.09763296693563461}
+{"call": 48437, "smiles": "CCC(=O)NC[C@H](O)Cc1ccccc1", "score": -1.8535667657852173, "best_so_far": 0.09763296693563461}
+{"call": 48438, "smiles": "CCC(=O)NC[C@H](O)Cc1ccccc1", "score": -1.808901071548462, "best_so_far": 0.09763296693563461}
+{"call": 48439, "smiles": "CCC(=O)NC[C@H](O)Cc1ccccc1", "score": -1.809673547744751, "best_so_far": 0.09763296693563461}
+{"call": 48440, "smiles": "CCC(=O)NC[C@@H](O)Cc1ccccc1", "score": -1.8523368835449219, "best_so_far": 0.09763296693563461}
+{"call": 48441, "smiles": "C[C@H]1CN(C(N)=O)CC[C@H]1c1ccsc1", "score": -1.4885683059692383, "best_so_far": 0.09763296693563461}
+{"call": 48442, "smiles": "C[C@@H]1CN(C(=O)Nc2ccsc2)CC1c1ccc(Cl)cc1", "score": -1.0362197160720825, "best_so_far": 0.09763296693563461}
+{"call": 48443, "smiles": "C[C@H]1CN(C(=O)Nc2ccsc2)CC1c1ccc(Cl)cc1", "score": -1.0024346113204956, "best_so_far": 0.09763296693563461}
+{"call": 48444, "smiles": "C[C@@H]1CN(C(=O)Nc2ccsc2)CC1c1ccc(F)cc1", "score": -1.0990179777145386, "best_so_far": 0.09763296693563461}
+{"call": 48445, "smiles": "Cc1ccc(C(=O)N2CCC[C@@H](N)C2)o1", "score": -1.6590794324874878, "best_so_far": 0.09763296693563461}
+{"call": 48446, "smiles": "Cn1cc(C(=O)N2CCC[C@@H](N)C2)cn1", "score": -1.4840962886810303, "best_so_far": 0.09763296693563461}
+{"call": 48447, "smiles": "Cn1cc(C(=O)N2CCC[C@@H](N)C2)cn1", "score": -1.4968512058258057, "best_so_far": 0.09763296693563461}
+{"call": 48448, "smiles": "CC1=CC=C1C(=O)N1CCC[C@@H](Nc2ccc(Cl)cc2)C1", "score": -1.025165319442749, "best_so_far": 0.09763296693563461}
+{"call": 48449, "smiles": "CC(=O)Nc1ccc(-c2nn[n-]n2)cc1", "score": -1.6656444072723389, "best_so_far": 0.09763296693563461}
+{"call": 48450, "smiles": "CC1=NC(c2ccc(NC(=O)Cc3ccccn3)cc2)=N1", "score": -1.2706536054611206, "best_so_far": 0.09763296693563461}
+{"call": 48451, "smiles": "CC(=O)Nc1ccc(-c2nn[n-]n2)cc1", "score": -1.6982765197753906, "best_so_far": 0.09763296693563461}
+{"call": 48452, "smiles": "CC1=NC(c2ccc(NC(=O)Cc3ccccn3)cc2)=N1", "score": -1.2683203220367432, "best_so_far": 0.09763296693563461}
+{"call": 48453, "smiles": "O=C(CC[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1", "score": -1.5272098779678345, "best_so_far": 0.09763296693563461}
+{"call": 48454, "smiles": "O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccccc1", "score": -1.5252069234848022, "best_so_far": 0.09763296693563461}
+{"call": 48455, "smiles": "O=C(CC[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1", "score": -1.5272226333618164, "best_so_far": 0.09763296693563461}
+{"call": 48456, "smiles": "O=C(CC[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1", "score": -1.5290920734405518, "best_so_far": 0.09763296693563461}
+{"call": 48457, "smiles": "O=C(c1ncccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9638621807098389, "best_so_far": 0.09763296693563461}
+{"call": 48458, "smiles": "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0336709022521973, "best_so_far": 0.09763296693563461}
+{"call": 48459, "smiles": "Nc1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)c(O)c1", "score": -1.066175937652588, "best_so_far": 0.09763296693563461}
+{"call": 48460, "smiles": "O=C(CCc1ccc(Br)cc1)NC[C@H]1CC12CCOCC2", "score": -1.4715930223464966, "best_so_far": 0.09763296693563461}
+{"call": 48461, "smiles": "O=C(NCc1ccc(Cl)nn1)c1ccc2c(c1)CCCC2", "score": -0.8309834599494934, "best_so_far": 0.09763296693563461}
+{"call": 48462, "smiles": "c1ccc(Oc2ccc(-c3noc(-c4ccccc4)n3)cc2)cc1", "score": -1.3147798776626587, "best_so_far": 0.09763296693563461}
+{"call": 48463, "smiles": "Cc1cc(O)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.2579277753829956, "best_so_far": 0.09763296693563461}
+{"call": 48464, "smiles": "Cn1cc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -1.0554922819137573, "best_so_far": 0.09763296693563461}
+{"call": 48465, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1324684619903564, "best_so_far": 0.09763296693563461}
+{"call": 48466, "smiles": "C[C@H](C(=O)NCc1ccc(Br)cc1F)c1ccc(Cl)cc1", "score": -0.8398659825325012, "best_so_far": 0.09763296693563461}
+{"call": 48467, "smiles": "C[C@@H]1CN(C(=O)NC2CC[NH+](C(C)(C)C)CC2)C[C@@H](C)O1", "score": -1.2081100940704346, "best_so_far": 0.09763296693563461}
+{"call": 48468, "smiles": "C[C@H]1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1", "score": -1.420292854309082, "best_so_far": 0.09763296693563461}
+{"call": 48469, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9775702357292175, "best_so_far": 0.09763296693563461}
+{"call": 48470, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0911762714385986, "best_so_far": 0.09763296693563461}
+{"call": 48471, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.1204986572265625, "best_so_far": 0.09763296693563461}
+{"call": 48472, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.212570309638977, "best_so_far": 0.09763296693563461}
+{"call": 48473, "smiles": "c1ccc(CNCc2noc(C3CCCC3)n2)cc1", "score": -1.5917917490005493, "best_so_far": 0.09763296693563461}
+{"call": 48474, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(Br)cc3)cc2)CC1", "score": -1.263740062713623, "best_so_far": 0.09763296693563461}
+{"call": 48475, "smiles": "O=C(NC1CC(c2cccc(Cl)c2)C1)c1ccc(Cl)nn1", "score": -0.702918529510498, "best_so_far": 0.09763296693563461}
+{"call": 48476, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.671268343925476, "best_so_far": 0.09763296693563461}
+{"call": 48477, "smiles": "CC(=O)N1CCN(C(=O)COc2ccc(N)cc2)CC1", "score": -1.4546693563461304, "best_so_far": 0.09763296693563461}
+{"call": 48478, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Br", "score": -0.881293535232544, "best_so_far": 0.09763296693563461}
+{"call": 48479, "smiles": "Nc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1767207384109497, "best_so_far": 0.09763296693563461}
+{"call": 48480, "smiles": "O=C(NCc1ccc(F)cc1)N1CCC2(CCCCC2)C1", "score": -1.5198860168457031, "best_so_far": 0.09763296693563461}
+{"call": 48481, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0388158559799194, "best_so_far": 0.09763296693563461}
+{"call": 48482, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0778074264526367, "best_so_far": 0.09763296693563461}
+{"call": 48483, "smiles": "CS(=O)(=O)CCc1ccccc1NC(=O)c1ccccc1", "score": -1.5519393682479858, "best_so_far": 0.09763296693563461}
+{"call": 48484, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)N2CCOC3(CCCC3)C2)C1", "score": -1.5605041980743408, "best_so_far": 0.09763296693563461}
+{"call": 48485, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.2646772861480713, "best_so_far": 0.09763296693563461}
+{"call": 48486, "smiles": "O=C(Nc1cccc(Cl)c1F)c1ccc(C2CCCCC2)cc1", "score": -0.9089415073394775, "best_so_far": 0.09763296693563461}
+{"call": 48487, "smiles": "Cc1c(O)cccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.1600204706192017, "best_so_far": 0.09763296693563461}
+{"call": 48488, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9689168334007263, "best_so_far": 0.09763296693563461}
+{"call": 48489, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC([NH+]2CCCCC2)CC1", "score": -0.6793763637542725, "best_so_far": 0.09763296693563461}
+{"call": 48490, "smiles": "C[NH+]1CCC[C@@H](NC(=O)N2CCC[C@H](c3ccccc3Cl)C2)C1", "score": -0.8963214159011841, "best_so_far": 0.09763296693563461}
+{"call": 48491, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.3860876560211182, "best_so_far": 0.09763296693563461}
+{"call": 48492, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)C3CCCCC3)C2=O)cc1", "score": -1.1206440925598145, "best_so_far": 0.09763296693563461}
+{"call": 48493, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(O)cc3s2)cn1", "score": -0.9771434664726257, "best_so_far": 0.09763296693563461}
+{"call": 48494, "smiles": "O=C(NCc1cccc(Br)c1)N1CCC2(CCOCC2)C1", "score": -1.4642037153244019, "best_so_far": 0.09763296693563461}
+{"call": 48495, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.4571037292480469, "best_so_far": 0.09763296693563461}
+{"call": 48496, "smiles": "Cc1ccc(C(=O)NCc2cc3ccc(Br)cc3[nH]2)cc1", "score": -1.0081130266189575, "best_so_far": 0.09763296693563461}
+{"call": 48497, "smiles": "C[C@H](C(=O)NCC1CCCCCC1)[NH+]1CCc2ccccc2C1", "score": -1.1647653579711914, "best_so_far": 0.09763296693563461}
+{"call": 48498, "smiles": "C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1ccn(C)n1", "score": -1.313833475112915, "best_so_far": 0.09763296693563461}
+{"call": 48499, "smiles": "C[C@H](C(=O)NCc1ccc(F)cc1F)[NH+]1CCN(C)CC1", "score": -0.9825479388237, "best_so_far": 0.09763296693563461}
+{"call": 48500, "smiles": "Cc1nnc(NC(=O)CNC(=O)[C@@H](C)C(C)C)s1", "score": -1.0189592838287354, "best_so_far": 0.09763296693563461}
+{"call": 48501, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.052046537399292, "best_so_far": 0.09763296693563461}
+{"call": 48502, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2[nH]1", "score": -0.8797773122787476, "best_so_far": 0.09763296693563461}
+{"call": 48503, "smiles": "Cc1sccc1C(=O)N[C@@H]1CCN(c2ccc(F)cc2)C1", "score": -0.9996277093887329, "best_so_far": 0.09763296693563461}
+{"call": 48504, "smiles": "Cc1ccc(O)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -1.1456457376480103, "best_so_far": 0.09763296693563461}
+{"call": 48505, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0340733528137207, "best_so_far": 0.09763296693563461}
+{"call": 48506, "smiles": "Cn1cccc1C(=O)N1CCC(Oc2ccc(F)cc2F)CC1", "score": -0.9026100635528564, "best_so_far": 0.09763296693563461}
+{"call": 48507, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2F)cc1", "score": -1.0810149908065796, "best_so_far": 0.09763296693563461}
+{"call": 48508, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(C(O)c2ccccc2)CC1", "score": -1.0645983219146729, "best_so_far": 0.09763296693563461}
+{"call": 48509, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9986271858215332, "best_so_far": 0.09763296693563461}
+{"call": 48510, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0984320640563965, "best_so_far": 0.09763296693563461}
+{"call": 48511, "smiles": "O=C(Nc1ccccc1O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0827958583831787, "best_so_far": 0.09763296693563461}
+{"call": 48512, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517583608627319, "best_so_far": 0.09763296693563461}
+{"call": 48513, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3Cl)C2)cn1", "score": -0.9719428420066833, "best_so_far": 0.09763296693563461}
+{"call": 48514, "smiles": "O=C(NC1CCCCCC1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.3069233894348145, "best_so_far": 0.09763296693563461}
+{"call": 48515, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@H](c3ccccc3)C2)c(O)c1", "score": -1.1241755485534668, "best_so_far": 0.09763296693563461}
+{"call": 48516, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(c2ccccc2)CC1", "score": -1.1910134553909302, "best_so_far": 0.09763296693563461}
+{"call": 48517, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "score": -1.3647407293319702, "best_so_far": 0.09763296693563461}
+{"call": 48518, "smiles": "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2028729915618896, "best_so_far": 0.09763296693563461}
+{"call": 48519, "smiles": "O=C(Nc1ccn(-c2ccc(F)c(F)c2)n1)c1ccoc1", "score": -1.0451229810714722, "best_so_far": 0.09763296693563461}
+{"call": 48520, "smiles": "O=C(NC[C@H](O)c1ccc(F)c(F)c1)c1ccc(Br)cc1", "score": -1.038092851638794, "best_so_far": 0.09763296693563461}
+{"call": 48521, "smiles": "Nc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9210219979286194, "best_so_far": 0.09763296693563461}
+{"call": 48522, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9838929772377014, "best_so_far": 0.09763296693563461}
+{"call": 48523, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.8904780745506287, "best_so_far": 0.09763296693563461}
+{"call": 48524, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8851229548454285, "best_so_far": 0.09763296693563461}
+{"call": 48525, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898276329040527, "best_so_far": 0.09763296693563461}
+{"call": 48526, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1014797687530518, "best_so_far": 0.09763296693563461}
+{"call": 48527, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565159320831299, "best_so_far": 0.09763296693563461}
+{"call": 48528, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874219298362732, "best_so_far": 0.09763296693563461}
+{"call": 48529, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)nc1", "score": -1.207958698272705, "best_so_far": 0.09763296693563461}
+{"call": 48530, "smiles": "Cn1cc(CNC(=O)c2ccc(O)cc2)c2ccccc21", "score": -1.1765787601470947, "best_so_far": 0.09763296693563461}
+{"call": 48531, "smiles": "O=C(NCc1nc2ccc(F)cc2s1)c1ccc(I)cc1", "score": -0.6407979726791382, "best_so_far": 0.09763296693563461}
+{"call": 48532, "smiles": "O=C1Cc2cc(CNC(=O)c3ccccc3)ccc2N1", "score": -1.44895339012146, "best_so_far": 0.09763296693563461}
+{"call": 48533, "smiles": "O=C(c1ccccc1Cl)N1CCC[C@H](Nc2ccc(F)cc2)C1", "score": -0.9988240599632263, "best_so_far": 0.09763296693563461}
+{"call": 48534, "smiles": "Cc1ccc([C@@H]2CCCN(C(=O)Nc3ccccc3F)C2)cc1", "score": -1.1446664333343506, "best_so_far": 0.09763296693563461}
+{"call": 48535, "smiles": "O=C(Nc1ccccc1Cl)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8830845355987549, "best_so_far": 0.09763296693563461}
+{"call": 48536, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2ncccc2F)C1", "score": -0.8761124610900879, "best_so_far": 0.09763296693563461}
+{"call": 48537, "smiles": "Nc1ccccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.093685269355774, "best_so_far": 0.09763296693563461}
+{"call": 48538, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0822206735610962, "best_so_far": 0.09763296693563461}
+{"call": 48539, "smiles": "Cc1ccccc1OC1CCN(C(=O)c2ccc(N)cn2)CC1", "score": -1.0649470090866089, "best_so_far": 0.09763296693563461}
+{"call": 48540, "smiles": "Cc1ncsc1C(=O)N1CCC(Oc2ccc(F)cc2F)CC1", "score": -0.6655288338661194, "best_so_far": 0.09763296693563461}
+{"call": 48541, "smiles": "CC(=O)c1ccc(NC(=O)c2cccc3ccccc23)cc1", "score": -1.1461520195007324, "best_so_far": 0.09763296693563461}
+{"call": 48542, "smiles": "Cc1ncccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0111043453216553, "best_so_far": 0.09763296693563461}
+{"call": 48543, "smiles": "C[NH+]1CCC(NC(=O)C2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0877481698989868, "best_so_far": 0.09763296693563461}
+{"call": 48544, "smiles": "O=C(NC[C@H](O)c1ccc(F)cc1)c1ccc(Cl)c(F)c1", "score": -1.0561603307724, "best_so_far": 0.09763296693563461}
+{"call": 48545, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)cc1", "score": -1.036616325378418, "best_so_far": 0.09763296693563461}
+{"call": 48546, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2nc(O)sc2c1", "score": -1.0072368383407593, "best_so_far": 0.09763296693563461}
+{"call": 48547, "smiles": "Cc1nc2cc(C(=O)NCc3cccc(Cl)c3)ccc2[nH]1", "score": -0.8828205466270447, "best_so_far": 0.09763296693563461}
+{"call": 48548, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2s1", "score": -0.8652726411819458, "best_so_far": 0.09763296693563461}
+{"call": 48549, "smiles": "CC1CC[NH+]([C@H](C)C(=O)NCc2ccc(F)cc2F)CC1", "score": -0.9815464615821838, "best_so_far": 0.09763296693563461}
+{"call": 48550, "smiles": "C[C@H](C(=O)NCc1ccc(F)cc1F)c1ccc(F)cc1", "score": -0.9600598812103271, "best_so_far": 0.09763296693563461}
+{"call": 48551, "smiles": "Cc1ccc(CNC(=O)[C@@H](C)c2ccc(F)cc2F)cn1", "score": -0.8921168446540833, "best_so_far": 0.09763296693563461}
+{"call": 48552, "smiles": "Cc1nn(C)cc1CNC(=O)[C@@H](C)c1ccc(F)cc1Cl", "score": -0.7020029425621033, "best_so_far": 0.09763296693563461}
+{"call": 48553, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1", "score": -1.3875123262405396, "best_so_far": 0.09763296693563461}
+{"call": 48554, "smiles": "O=C(NCc1cc2ccc(F)cc2o1)c1ccc(Cl)cc1", "score": -1.0386606454849243, "best_so_far": 0.09763296693563461}
+{"call": 48555, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(F)cc3)cc2s1", "score": -0.8639606237411499, "best_so_far": 0.09763296693563461}
+{"call": 48556, "smiles": "O=C(NCc1cc2ccc(F)cc2o1)c1ccc(I)cc1", "score": -0.9765818119049072, "best_so_far": 0.09763296693563461}
+{"call": 48557, "smiles": "Cc1cscc1C(=O)N1CCC(Oc2ccc(Cl)cc2F)CC1", "score": -0.8395698666572571, "best_so_far": 0.09763296693563461}
+{"call": 48558, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ncccc3F)CC2)cc1", "score": -1.0463483333587646, "best_so_far": 0.09763296693563461}
+{"call": 48559, "smiles": "Cc1ncoc1C(=O)N1CCC(Oc2ccc(Cl)cc2Cl)CC1", "score": -0.79874587059021, "best_so_far": 0.09763296693563461}
+{"call": 48560, "smiles": "Cc1cccnc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -0.9767176508903503, "best_so_far": 0.09763296693563461}
+{"call": 48561, "smiles": "C[C@H](C(=O)NCc1ccncc1N)c1ccc(F)cc1F", "score": -0.8043040037155151, "best_so_far": 0.09763296693563461}
+{"call": 48562, "smiles": "Cc1ccc(CNC(=O)[C@@H](C)c2ccc(F)cc2F)cn1", "score": -0.8780027627944946, "best_so_far": 0.09763296693563461}
+{"call": 48563, "smiles": "C[C@H](C(=O)NCc1ccc(Br)cc1)c1ccc(F)cc1F", "score": -0.8411373496055603, "best_so_far": 0.09763296693563461}
+{"call": 48564, "smiles": "Cc1nn(C)cc1CNC(=O)[C@@H](C)c1ccc(F)cc1Br", "score": -0.5852205753326416, "best_so_far": 0.09763296693563461}
+{"call": 48565, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2s1", "score": -0.8293209075927734, "best_so_far": 0.09763296693563461}
+{"call": 48566, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.954774022102356, "best_so_far": 0.09763296693563461}
+{"call": 48567, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(N)cc3)oc2c1", "score": -1.2027356624603271, "best_so_far": 0.09763296693563461}
+{"call": 48568, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2o1", "score": -1.1926190853118896, "best_so_far": 0.09763296693563461}
+{"call": 48569, "smiles": "Cc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0083175897598267, "best_so_far": 0.09763296693563461}
+{"call": 48570, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3Cl)C2)cc1", "score": -0.9748111367225647, "best_so_far": 0.09763296693563461}
+{"call": 48571, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -1.0612633228302002, "best_so_far": 0.09763296693563461}
+{"call": 48572, "smiles": "Cc1cccnc1N1CCC[C@H](NC(=O)c2ccc(F)cc2)C1", "score": -0.9315831661224365, "best_so_far": 0.09763296693563461}
+{"call": 48573, "smiles": "Cc1cccc(CNC(=O)c2ccc3oc(C)nc3c2)c1", "score": -1.1589220762252808, "best_so_far": 0.09763296693563461}
+{"call": 48574, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)c1", "score": -1.024984359741211, "best_so_far": 0.09763296693563461}
+{"call": 48575, "smiles": "Cc1nc2cc(C(=O)NCc3cccc(Br)c3)ccc2[nH]1", "score": -0.8567109107971191, "best_so_far": 0.09763296693563461}
+{"call": 48576, "smiles": "O=C(NCc1cccc(O)c1)c1cc2cc(Cl)ccc2o1", "score": -1.1531977653503418, "best_so_far": 0.09763296693563461}
+{"call": 48577, "smiles": "O=C(Nc1ncccc1F)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.7836585640907288, "best_so_far": 0.09763296693563461}
+{"call": 48578, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9216637015342712, "best_so_far": 0.09763296693563461}
+{"call": 48579, "smiles": "O=C(Nc1ncccc1Br)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.7497754096984863, "best_so_far": 0.09763296693563461}
+{"call": 48580, "smiles": "O=C(Nc1ncccc1F)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.7634918689727783, "best_so_far": 0.09763296693563461}
+{"call": 48581, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9636887907981873, "best_so_far": 0.09763296693563461}
+{"call": 48582, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8903575539588928, "best_so_far": 0.09763296693563461}
+{"call": 48583, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8840166330337524, "best_so_far": 0.09763296693563461}
+{"call": 48584, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9629954099655151, "best_so_far": 0.09763296693563461}
+{"call": 48585, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8107970952987671, "best_so_far": 0.09763296693563461}
+{"call": 48586, "smiles": "Cc1ccc(-c2cc(NCc3ccc(F)cc3)ncn2)cc1", "score": -1.079176425933838, "best_so_far": 0.09763296693563461}
+{"call": 48587, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCO[C@@H](c2ccccc2)C1", "score": -1.0804059505462646, "best_so_far": 0.09763296693563461}
+{"call": 48588, "smiles": "CCCCC(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.2790989875793457, "best_so_far": 0.09763296693563461}
+{"call": 48589, "smiles": "Cc1ncc(CC(=O)Nc2ccc(-n3cccn3)cc2)o1", "score": -1.4611700773239136, "best_so_far": 0.09763296693563461}
+{"call": 48590, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.156332015991211, "best_so_far": 0.09763296693563461}
+{"call": 48591, "smiles": "CCOC(=O)c1ccn(Cc2ccc(N)cc2)n1", "score": -1.599137306213379, "best_so_far": 0.09763296693563461}
+{"call": 48592, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.3795121908187866, "best_so_far": 0.09763296693563461}
+{"call": 48593, "smiles": "COc1cccc(N2CCN(C(=O)c3ccc(C)nc3)CC2)c1", "score": -1.0605498552322388, "best_so_far": 0.09763296693563461}
+{"call": 48594, "smiles": "Cc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.8994409441947937, "best_so_far": 0.09763296693563461}
+{"call": 48595, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -0.9582011699676514, "best_so_far": 0.09763296693563461}
+{"call": 48596, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9338799715042114, "best_so_far": 0.09763296693563461}
+{"call": 48597, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CCOCC3)c(F)c2)CC1", "score": -1.113867998123169, "best_so_far": 0.09763296693563461}
+{"call": 48598, "smiles": "Cc1ccc(C)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.117514729499817, "best_so_far": 0.09763296693563461}
+{"call": 48599, "smiles": "Cc1nc2ccc(CNC(=O)c3cccc(Br)c3)cc2[nH]1", "score": -0.8523922562599182, "best_so_far": 0.09763296693563461}
+{"call": 48600, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)[C@H]1CCOc2ccccc21", "score": -0.7933314442634583, "best_so_far": 0.09763296693563461}
+{"call": 48601, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1852511167526245, "best_so_far": 0.09763296693563461}
+{"call": 48602, "smiles": "O=C(Cc1cccnc1)NC[C@H](O)Cc1cccc(Br)c1", "score": -1.4666897058486938, "best_so_far": 0.09763296693563461}
+{"call": 48603, "smiles": "Cc1ccc(C[NH+]2CCC(NC(=O)CC(C)C)CC2)cc1", "score": -1.5116623640060425, "best_so_far": 0.09763296693563461}
+{"call": 48604, "smiles": "COc1ccc(CNCCc2ccc(F)cc2)cc1", "score": -1.6097897291183472, "best_so_far": 0.09763296693563461}
+{"call": 48605, "smiles": "Fc1ccc(N2CCC(NCc3ccc(I)cc3)CC2)cc1", "score": -1.1165825128555298, "best_so_far": 0.09763296693563461}
+{"call": 48606, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1080204248428345, "best_so_far": 0.09763296693563461}
+{"call": 48607, "smiles": "c1ccc(C[NH+]2CCC(c3noc(-c4ccccc4)n3)CC2)cc1", "score": -1.244763731956482, "best_so_far": 0.09763296693563461}
+{"call": 48608, "smiles": "O=C(Nc1ccc(F)nc1)C(=O)Nc1cccc(Br)c1", "score": -1.1884971857070923, "best_so_far": 0.09763296693563461}
+{"call": 48609, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9685205221176147, "best_so_far": 0.09763296693563461}
+{"call": 48610, "smiles": "O=C(CCc1ccccn1)Nc1ccc(N2CCCCC2)cc1", "score": -1.526841163635254, "best_so_far": 0.09763296693563461}
+{"call": 48611, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2cccc(Cl)c2)CC1", "score": -1.0746320486068726, "best_so_far": 0.09763296693563461}
+{"call": 48612, "smiles": "CCOc1ccc(C2CCCN2c2cc(C)nc(C)n2)cc1", "score": -0.9470850825309753, "best_so_far": 0.09763296693563461}
+{"call": 48613, "smiles": "COc1ccc(CNC(=O)c2ccc(F)o2)cc1", "score": -1.6640944480895996, "best_so_far": 0.09763296693563461}
+{"call": 48614, "smiles": "O=C(c1ccccc1Br)N1CCC(Nc2ccc(Cl)cc2)CC1", "score": -0.8247764706611633, "best_so_far": 0.09763296693563461}
+{"call": 48615, "smiles": "Cc1ccc(CCNC(=O)C(C)(C)[NH+]2CCOCC2)cc1", "score": -1.5355159044265747, "best_so_far": 0.09763296693563461}
+{"call": 48616, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)o1", "score": -1.2930796146392822, "best_so_far": 0.09763296693563461}
+{"call": 48617, "smiles": "C[NH+]1CCN(CC(=O)Nc2ccc(N3CCCCC3)cc2)CC1", "score": -1.415795922279358, "best_so_far": 0.09763296693563461}
+{"call": 48618, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ncccc1F", "score": -0.9696037769317627, "best_so_far": 0.09763296693563461}
+{"call": 48619, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCOCC1", "score": -1.2088590860366821, "best_so_far": 0.09763296693563461}
+{"call": 48620, "smiles": "CC(=O)NC1CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -1.517888069152832, "best_so_far": 0.09763296693563461}
+{"call": 48621, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.016283631324768, "best_so_far": 0.09763296693563461}
+{"call": 48622, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2457274198532104, "best_so_far": 0.09763296693563461}
+{"call": 48623, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3032546043395996, "best_so_far": 0.09763296693563461}
+{"call": 48624, "smiles": "O=C(Nc1ccc(Cl)cc1O)c1ccc(-c2ccccc2)cc1", "score": -1.0628257989883423, "best_so_far": 0.09763296693563461}
+{"call": 48625, "smiles": "CC(C)(C)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1", "score": -1.4728177785873413, "best_so_far": 0.09763296693563461}
+{"call": 48626, "smiles": "Fc1ccc(C[NH+]2CCC(Nc3ccc(F)cc3)CC2)cc1", "score": -1.3756654262542725, "best_so_far": 0.09763296693563461}
+{"call": 48627, "smiles": "CC1(C)CC[C@@H](NC(=O)N2CCC[C@@H]2C2CCCCC2)C1", "score": -1.2671719789505005, "best_so_far": 0.09763296693563461}
+{"call": 48628, "smiles": "O=C(C1CCCCCC1)N1CCC(Nc2ccc(F)cc2)CC1", "score": -1.1984614133834839, "best_so_far": 0.09763296693563461}
+{"call": 48629, "smiles": "O=C(Nc1ccnn1-c1cccc(I)c1)[C@@H]1CC[C@@H](F)C1", "score": -0.8430064916610718, "best_so_far": 0.09763296693563461}
+{"call": 48630, "smiles": "Cn1cc2c(n1)CCN(C(=O)NCc1ccc(F)cc1)C2", "score": -0.9314537048339844, "best_so_far": 0.09763296693563461}
+{"call": 48631, "smiles": "O=C(NC1CC(O)C1)c1ccc(-c2ccc(Br)cc2)cc1", "score": -1.177502155303955, "best_so_far": 0.09763296693563461}
+{"call": 48632, "smiles": "C[C@H]1COCCN1c1ccc(CNC(=O)C(C)(C)C)cc1", "score": -1.342599630355835, "best_so_far": 0.09763296693563461}
+{"call": 48633, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8313209414482117, "best_so_far": 0.09763296693563461}
+{"call": 48634, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125297784805298, "best_so_far": 0.09763296693563461}
+{"call": 48635, "smiles": "c1ccc(CN2CCC(c3noc(-c4ccccc4)n3)CC2)cc1", "score": -1.2398781776428223, "best_so_far": 0.09763296693563461}
+{"call": 48636, "smiles": "O=C(N[C@@H]1CCC[S+]([O-])C1)c1ccccc1-c1ccccc1", "score": -1.447456955909729, "best_so_far": 0.09763296693563461}
+{"call": 48637, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1265233755111694, "best_so_far": 0.09763296693563461}
+{"call": 48638, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.8766483664512634, "best_so_far": 0.09763296693563461}
+{"call": 48639, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.149776816368103, "best_so_far": 0.09763296693563461}
+{"call": 48640, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0799849033355713, "best_so_far": 0.09763296693563461}
+{"call": 48641, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCOC2=O)cc1", "score": -1.5194717645645142, "best_so_far": 0.09763296693563461}
+{"call": 48642, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C1CC1C1CCOCC1", "score": -0.9129431843757629, "best_so_far": 0.09763296693563461}
+{"call": 48643, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.7371001243591309, "best_so_far": 0.09763296693563461}
+{"call": 48644, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Br)cc2)CC1", "score": -1.056398868560791, "best_so_far": 0.09763296693563461}
+{"call": 48645, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0566376447677612, "best_so_far": 0.09763296693563461}
+{"call": 48646, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846753120422363, "best_so_far": 0.09763296693563461}
+{"call": 48647, "smiles": "Cc1ccc2c(c1)C[C@@H](C(=O)N1CCC(c3ccc(F)cc3)CC1)CC2", "score": -0.5601096153259277, "best_so_far": 0.09763296693563461}
+{"call": 48648, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.049917459487915, "best_so_far": 0.09763296693563461}
+{"call": 48649, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc21", "score": -0.4317675232887268, "best_so_far": 0.09763296693563461}
+{"call": 48650, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6023919582366943, "best_so_far": 0.09763296693563461}
+{"call": 48651, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.8315409421920776, "best_so_far": 0.09763296693563461}
+{"call": 48652, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.31775963306427, "best_so_far": 0.09763296693563461}
+{"call": 48653, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -1.0552687644958496, "best_so_far": 0.09763296693563461}
+{"call": 48654, "smiles": "Cc1nn(-c2ccc(F)cc2)cc1C(=O)N1CCC(C[NH3+])CC1", "score": -0.6864644289016724, "best_so_far": 0.09763296693563461}
+{"call": 48655, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(C)cc3)CC2)cc1", "score": -1.121445655822754, "best_so_far": 0.09763296693563461}
+{"call": 48656, "smiles": "[NH3+]CC1CCN(C(=O)c2ccccc2-c2ccc(Cl)cc2)CC1", "score": -1.0096441507339478, "best_so_far": 0.09763296693563461}
+{"call": 48657, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.0464833974838257, "best_so_far": 0.09763296693563461}
+{"call": 48658, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "score": -1.0692003965377808, "best_so_far": 0.09763296693563461}
+{"call": 48659, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.2995797395706177, "best_so_far": 0.09763296693563461}
+{"call": 48660, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1238707304000854, "best_so_far": 0.09763296693563461}
+{"call": 48661, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "score": -0.9183422923088074, "best_so_far": 0.09763296693563461}
+{"call": 48662, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)cn1", "score": -0.9937824606895447, "best_so_far": 0.09763296693563461}
+{"call": 48663, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)cc1", "score": -1.2207015752792358, "best_so_far": 0.09763296693563461}
+{"call": 48664, "smiles": "Cc1cc(C(=O)Nc2cc(-c3cccc(Br)c3)[nH]n2)no1", "score": -0.9722620248794556, "best_so_far": 0.09763296693563461}
+{"call": 48665, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1587589979171753, "best_so_far": 0.09763296693563461}
+{"call": 48666, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0855127573013306, "best_so_far": 0.09763296693563461}
+{"call": 48667, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.9604611396789551, "best_so_far": 0.09763296693563461}
+{"call": 48668, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9394147992134094, "best_so_far": 0.09763296693563461}
+{"call": 48669, "smiles": "CCC[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O", "score": -1.4681702852249146, "best_so_far": 0.09763296693563461}
+{"call": 48670, "smiles": "C[NH+]1CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1", "score": -1.4068723917007446, "best_so_far": 0.09763296693563461}
+{"call": 48671, "smiles": "N#Cc1ccc(NC(=O)c2ccc(N3CCCC3)cc2)cc1", "score": -1.3358850479125977, "best_so_far": 0.09763296693563461}
+{"call": 48672, "smiles": "O=C1CCC(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1", "score": -1.392754077911377, "best_so_far": 0.09763296693563461}
+{"call": 48673, "smiles": "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "score": -1.5514096021652222, "best_so_far": 0.09763296693563461}
+{"call": 48674, "smiles": "Cn1cccc1C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1", "score": -1.01897132396698, "best_so_far": 0.09763296693563461}
+{"call": 48675, "smiles": "O=C(NCc1ccc(O)cc1)N1CCOC2(CCCC2)C1", "score": -1.5830214023590088, "best_so_far": 0.09763296693563461}
+{"call": 48676, "smiles": "Cn1cc2c(n1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -1.0434585809707642, "best_so_far": 0.09763296693563461}
+{"call": 48677, "smiles": "CC(C)[NH+]1CCC(NC(=O)CCc2ccc(F)cc2)CC1", "score": -1.2521353960037231, "best_so_far": 0.09763296693563461}
+{"call": 48678, "smiles": "Cc1ccc(N2CCC(NC(=O)C[C@@H]3CCc4ccccc43)CC2)cc1", "score": -0.8774422407150269, "best_so_far": 0.09763296693563461}
+{"call": 48679, "smiles": "Cc1cccnc1C(=O)N[C@@H]1CCO[C@H](c2ccc(Br)cc2)C1", "score": -0.9460983276367188, "best_so_far": 0.09763296693563461}
+{"call": 48680, "smiles": "Cn1cc(S(=O)(=O)NC2CCN(c3ccc(F)cc3)CC2)cn1", "score": -1.1791220903396606, "best_so_far": 0.09763296693563461}
+{"call": 48681, "smiles": "O=C(c1ccc(O)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5237552523612976, "best_so_far": 0.09763296693563461}
+{"call": 48682, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.7122272253036499, "best_so_far": 0.09763296693563461}
+{"call": 48683, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.7122277617454529, "best_so_far": 0.09763296693563461}
+{"call": 48684, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.37508389353752136, "best_so_far": 0.09763296693563461}
+{"call": 48685, "smiles": "O=C(c1ccc2ccc(Br)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3689771592617035, "best_so_far": 0.09763296693563461}
+{"call": 48686, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.46494922041893005, "best_so_far": 0.09763296693563461}
+{"call": 48687, "smiles": "NS(=O)(=O)n1cccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8593037724494934, "best_so_far": 0.09763296693563461}
+{"call": 48688, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37800654768943787, "best_so_far": 0.09763296693563461}
+{"call": 48689, "smiles": "O=C(c1ccc(Cl)c2ncccc12)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.2130700796842575, "best_so_far": 0.09763296693563461}
+{"call": 48690, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4561905264854431, "best_so_far": 0.09763296693563461}
+{"call": 48691, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.537407398223877, "best_so_far": 0.09763296693563461}
+{"call": 48692, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5352321863174438, "best_so_far": 0.09763296693563461}
+{"call": 48693, "smiles": "Cc1c(C(=O)N2CCC(C[NH3+])CC2)ccn1-c1ccc(F)cc1", "score": -0.7900739312171936, "best_so_far": 0.09763296693563461}
+{"call": 48694, "smiles": "O=C(c1ccc(-c2ccc(Cl)cc2)nc1)N1CCC(CO)CC1", "score": -0.9175275564193726, "best_so_far": 0.09763296693563461}
+{"call": 48695, "smiles": "[NH3+]CC1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1", "score": -0.9690970182418823, "best_so_far": 0.09763296693563461}
+{"call": 48696, "smiles": "[NH3+]CC1CCN(C(=O)c2ccc(-c3ccc(F)cc3)nn2)CC1", "score": -0.7627503275871277, "best_so_far": 0.09763296693563461}
+{"call": 48697, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.9502187967300415, "best_so_far": 0.09763296693563461}
+{"call": 48698, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3292076587677002, "best_so_far": 0.09763296693563461}
+{"call": 48699, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7677682042121887, "best_so_far": 0.09763296693563461}
+{"call": 48700, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.5753721594810486, "best_so_far": 0.09763296693563461}
+{"call": 48701, "smiles": "O=C(C[C@H]1CCc2ccccc21)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.8107725977897644, "best_so_far": 0.09763296693563461}
+{"call": 48702, "smiles": "O=C(C[C@H]1CCc2ccccc21)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.809671938419342, "best_so_far": 0.09763296693563461}
+{"call": 48703, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)C1CCOc2ccccc21", "score": -0.7577448487281799, "best_so_far": 0.09763296693563461}
+{"call": 48704, "smiles": "O=C(C[C@@H]1COc2ccccc21)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.896648108959198, "best_so_far": 0.09763296693563461}
+{"call": 48705, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9966705441474915, "best_so_far": 0.09763296693563461}
+{"call": 48706, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.98585444688797, "best_so_far": 0.09763296693563461}
+{"call": 48707, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.953598141670227, "best_so_far": 0.09763296693563461}
+{"call": 48708, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9519590735435486, "best_so_far": 0.09763296693563461}
+{"call": 48709, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -1.039089322090149, "best_so_far": 0.09763296693563461}
+{"call": 48710, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -0.9279652833938599, "best_so_far": 0.09763296693563461}
+{"call": 48711, "smiles": "Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)n1", "score": -1.1578128337860107, "best_so_far": 0.09763296693563461}
+{"call": 48712, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(F)c1", "score": -1.1044012308120728, "best_so_far": 0.09763296693563461}
+{"call": 48713, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6913508176803589, "best_so_far": 0.09763296693563461}
+{"call": 48714, "smiles": "CCOc1ccc(CNc2ccc(F)cc2C)cc1", "score": -1.5977035760879517, "best_so_far": 0.09763296693563461}
+{"call": 48715, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0166212320327759, "best_so_far": 0.09763296693563461}
+{"call": 48716, "smiles": "CC(C)[C@@H](C)C(=O)N[C@H](C)C(=O)Nc1ccccc1Cl", "score": -1.0083063840866089, "best_so_far": 0.09763296693563461}
+{"call": 48717, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.010664939880371, "best_so_far": 0.09763296693563461}
+{"call": 48718, "smiles": "C[C@H](CNC(=O)Cc1cccc(Br)c1)[NH+]1CCC([NH3+])CC1", "score": -1.1100188493728638, "best_so_far": 0.09763296693563461}
+{"call": 48719, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)n1", "score": -1.0125457048416138, "best_so_far": 0.09763296693563461}
+{"call": 48720, "smiles": "O=C(CCc1ccc(F)cc1F)NCc1ccc(F)cc1", "score": -1.2266366481781006, "best_so_far": 0.09763296693563461}
+{"call": 48721, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "score": -0.8625454306602478, "best_so_far": 0.09763296693563461}
+{"call": 48722, "smiles": "CCCC(NCc1ccccc1)C(O)=NC(C)C1CCCCC1", "score": -1.4636014699935913, "best_so_far": 0.09763296693563461}
+{"call": 48723, "smiles": "C[NH+]1CCC(C(=O)Nc2ccccc2N2CCCC2=O)CC1", "score": -1.1369267702102661, "best_so_far": 0.09763296693563461}
+{"call": 48724, "smiles": "CC(=O)c1ccc(I)cc1NC(=O)c1ccc(C)nc1", "score": -0.9944610595703125, "best_so_far": 0.09763296693563461}
+{"call": 48725, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0355627536773682, "best_so_far": 0.09763296693563461}
+{"call": 48726, "smiles": "Fc1ccc(CNC2CCN(c3ccccc3)CC2)cc1F", "score": -1.102445125579834, "best_so_far": 0.09763296693563461}
+{"call": 48727, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.1641958951950073, "best_so_far": 0.09763296693563461}
+{"call": 48728, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2F)C1)c1ccc(O)cc1", "score": -1.136352777481079, "best_so_far": 0.09763296693563461}
+{"call": 48729, "smiles": "Cc1ccc(O[C@@H]2CCN(C(=O)c3cc(C)on3)C2)cc1", "score": -1.3753416538238525, "best_so_far": 0.09763296693563461}
+{"call": 48730, "smiles": "CC(C)S(=O)(=O)N1CCC(NCc2ccccc2)CC1", "score": -1.5358588695526123, "best_so_far": 0.09763296693563461}
+{"call": 48731, "smiles": "C[C@H](C(=O)N1CCOCC1)C(C)(C)C(=O)Nc1ccc(Cl)cc1", "score": -1.0285617113113403, "best_so_far": 0.09763296693563461}
+{"call": 48732, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1Cl", "score": -0.9020332098007202, "best_so_far": 0.09763296693563461}
+{"call": 48733, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1I", "score": -0.9524738788604736, "best_so_far": 0.09763296693563461}
+{"call": 48734, "smiles": "Clc1ccc(C[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "score": -1.1775224208831787, "best_so_far": 0.09763296693563461}
+{"call": 48735, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(O)cc2)cc1", "score": -1.5315337181091309, "best_so_far": 0.09763296693563461}
+{"call": 48736, "smiles": "Cc1ccc(NC(=O)c2cccc(-c3ccccc3)n2)c(F)c1", "score": -0.9473268389701843, "best_so_far": 0.09763296693563461}
+{"call": 48737, "smiles": "O=C(OCc1ccccc1)N1CCOC(CCCO)C1", "score": -1.6603248119354248, "best_so_far": 0.09763296693563461}
+{"call": 48738, "smiles": "O=C(NCCc1ccccc1)N1CCOCC2(CCOCC2)C1", "score": -1.584119439125061, "best_so_far": 0.09763296693563461}
+{"call": 48739, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cn1", "score": -0.8833913207054138, "best_so_far": 0.09763296693563461}
+{"call": 48740, "smiles": "C[NH+]1CC[C@@H](NC(=O)c2nnc(-c3ccc(Cl)cc3)o2)C1", "score": -0.9308158159255981, "best_so_far": 0.09763296693563461}
+{"call": 48741, "smiles": "CC1(C)CCC(CNC(=O)c2ccc3c(c2)OCCO3)C1", "score": -1.4763810634613037, "best_so_far": 0.09763296693563461}
+{"call": 48742, "smiles": "Cc1ccc(OCC(=O)N[C@@H]2C[C@H]2C2CCOCC2)cc1", "score": -1.521835207939148, "best_so_far": 0.09763296693563461}
+{"call": 48743, "smiles": "Cn1cc(NC(=O)C2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.088225245475769, "best_so_far": 0.09763296693563461}
+{"call": 48744, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172425866127014, "best_so_far": 0.09763296693563461}
+{"call": 48745, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCOC2(CC[NH2+]CC2)C1", "score": -1.089780569076538, "best_so_far": 0.09763296693563461}
+{"call": 48746, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4672304391860962, "best_so_far": 0.09763296693563461}
+{"call": 48747, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2020726203918457, "best_so_far": 0.09763296693563461}
+{"call": 48748, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cc[nH]c2)CC1", "score": -1.1174399852752686, "best_so_far": 0.09763296693563461}
+{"call": 48749, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)CCCC3)cc1", "score": -1.2372339963912964, "best_so_far": 0.09763296693563461}
+{"call": 48750, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCC2(CCOCC2)C1", "score": -1.5072883367538452, "best_so_far": 0.09763296693563461}
+{"call": 48751, "smiles": "O=C(NCc1ccccc1)Nc1ccc(Cl)cc1", "score": -1.6241891384124756, "best_so_far": 0.09763296693563461}
+{"call": 48752, "smiles": "O=C(NCC1CCC2(CCCO2)CC1)c1ccc(F)cc1", "score": -1.5310695171356201, "best_so_far": 0.09763296693563461}
+{"call": 48753, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Br)CC2)cc1", "score": -0.9443035125732422, "best_so_far": 0.09763296693563461}
+{"call": 48754, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8967359662055969, "best_so_far": 0.09763296693563461}
+{"call": 48755, "smiles": "Bc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2865897417068481, "best_so_far": 0.09763296693563461}
+{"call": 48756, "smiles": "Cc1ccccc1N1CCC(C(=O)Nc2ccc(N)cc2)CC1", "score": -1.054705023765564, "best_so_far": 0.09763296693563461}
+{"call": 48757, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1Br", "score": -0.9905573725700378, "best_so_far": 0.09763296693563461}
+{"call": 48758, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1621273756027222, "best_so_far": 0.09763296693563461}
+{"call": 48759, "smiles": "O=C(c1ccc(F)cc1)N1CCC[NH+](Cc2ccccc2)CC1", "score": -1.3363511562347412, "best_so_far": 0.09763296693563461}
+{"call": 48760, "smiles": "Nc1ccc(F)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -0.9806374907493591, "best_so_far": 0.09763296693563461}
+{"call": 48761, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1685383319854736, "best_so_far": 0.09763296693563461}
+{"call": 48762, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -1.005323052406311, "best_so_far": 0.09763296693563461}
+{"call": 48763, "smiles": "CC(C)(O)CNC(=O)[C@H]1CCCC[C@H]1c1ccc(Br)cc1", "score": -1.203344702720642, "best_so_far": 0.09763296693563461}
+{"call": 48764, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0363292694091797, "best_so_far": 0.09763296693563461}
+{"call": 48765, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1874569654464722, "best_so_far": 0.09763296693563461}
+{"call": 48766, "smiles": "Cc1ccc(-c2ccc(OCc3ccccc3)cc2N)cc1", "score": -1.3257455825805664, "best_so_far": 0.09763296693563461}
+{"call": 48767, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2184423208236694, "best_so_far": 0.09763296693563461}
+{"call": 48768, "smiles": "CC(=O)c1ccc(NC(=O)c2ccc(F)c(C)c2)cc1", "score": -1.1642543077468872, "best_so_far": 0.09763296693563461}
+{"call": 48769, "smiles": "O=C(Nc1ccc(Cl)cc1O)c1ccc(-c2ccccc2)cn1", "score": -0.9746872186660767, "best_so_far": 0.09763296693563461}
+{"call": 48770, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(F)cc1", "score": -1.080781102180481, "best_so_far": 0.09763296693563461}
+{"call": 48771, "smiles": "O=C(NC1CCN(c2ccccc2F)C1=O)c1ccccc1", "score": -1.1099799871444702, "best_so_far": 0.09763296693563461}
+{"call": 48772, "smiles": "O=C(Nc1ccc(I)cc1F)N1CCOC[C@H]1c1ccccc1", "score": -0.9449978470802307, "best_so_far": 0.09763296693563461}
+{"call": 48773, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cc1", "score": -1.2070308923721313, "best_so_far": 0.09763296693563461}
+{"call": 48774, "smiles": "Nc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0459918975830078, "best_so_far": 0.09763296693563461}
+{"call": 48775, "smiles": "Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccn(C)n2)cc1", "score": -1.1321463584899902, "best_so_far": 0.09763296693563461}
+{"call": 48776, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -1.0472991466522217, "best_so_far": 0.09763296693563461}
+{"call": 48777, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9577649831771851, "best_so_far": 0.09763296693563461}
+{"call": 48778, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3F)C2)cn1", "score": -1.0332427024841309, "best_so_far": 0.09763296693563461}
+{"call": 48779, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3O)CC2)cc1", "score": -1.142950415611267, "best_so_far": 0.09763296693563461}
+{"call": 48780, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2Cl)CC1", "score": -0.9048388004302979, "best_so_far": 0.09763296693563461}
+{"call": 48781, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCO[C@H](c2ccccc2F)C1", "score": -1.0434237718582153, "best_so_far": 0.09763296693563461}
+{"call": 48782, "smiles": "Nc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cc1", "score": -0.9803761839866638, "best_so_far": 0.09763296693563461}
+{"call": 48783, "smiles": "O=C(Nc1ccc(F)cn1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8109047412872314, "best_so_far": 0.09763296693563461}
+{"call": 48784, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.9025827050209045, "best_so_far": 0.09763296693563461}
+{"call": 48785, "smiles": "O=C(N[C@H]1CCC[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9474503993988037, "best_so_far": 0.09763296693563461}
+{"call": 48786, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.1935101747512817, "best_so_far": 0.09763296693563461}
+{"call": 48787, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Br)cc1F", "score": -0.948093056678772, "best_so_far": 0.09763296693563461}
+{"call": 48788, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8914165496826172, "best_so_far": 0.09763296693563461}
+{"call": 48789, "smiles": "O=C(Nc1ccc(F)cc1O)c1ccc(-c2ccccc2)cc1", "score": -1.2409616708755493, "best_so_far": 0.09763296693563461}
+{"call": 48790, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1531027555465698, "best_so_far": 0.09763296693563461}
+{"call": 48791, "smiles": "Cc1cnc(O)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1152095794677734, "best_so_far": 0.09763296693563461}
+{"call": 48792, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1609312295913696, "best_so_far": 0.09763296693563461}
+{"call": 48793, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.1146504878997803, "best_so_far": 0.09763296693563461}
+{"call": 48794, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.0618525743484497, "best_so_far": 0.09763296693563461}
+{"call": 48795, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)c(Cl)c1", "score": -0.9403616189956665, "best_so_far": 0.09763296693563461}
+{"call": 48796, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccnc(N2CCOCC2)c1", "score": -0.8749260306358337, "best_so_far": 0.09763296693563461}
+{"call": 48797, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCO[C@@H](c2ccccc2)C1", "score": -1.0350147485733032, "best_so_far": 0.09763296693563461}
+{"call": 48798, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.973014771938324, "best_so_far": 0.09763296693563461}
+{"call": 48799, "smiles": "Cc1ccc(F)c(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c1", "score": -1.1441047191619873, "best_so_far": 0.09763296693563461}
+{"call": 48800, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1O", "score": -1.0101865530014038, "best_so_far": 0.09763296693563461}
+{"call": 48801, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9144091606140137, "best_so_far": 0.09763296693563461}
+{"call": 48802, "smiles": "Cc1ccc([C@@H]2COCCN2C(=O)Nc2ccccc2F)cc1", "score": -1.2656036615371704, "best_so_far": 0.09763296693563461}
+{"call": 48803, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.984633207321167, "best_so_far": 0.09763296693563461}
+{"call": 48804, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.0200241804122925, "best_so_far": 0.09763296693563461}
+{"call": 48805, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.146301031112671, "best_so_far": 0.09763296693563461}
+{"call": 48806, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.023013949394226, "best_so_far": 0.09763296693563461}
+{"call": 48807, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0655747652053833, "best_so_far": 0.09763296693563461}
+{"call": 48808, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)no1", "score": -0.9871621131896973, "best_so_far": 0.09763296693563461}
+{"call": 48809, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2F)CC1", "score": -0.9786913990974426, "best_so_far": 0.09763296693563461}
+{"call": 48810, "smiles": "O=C(Nc1ccc(F)cn1)N1CCN(c2ccccc2F)CC1", "score": -0.8640376925468445, "best_so_far": 0.09763296693563461}
+{"call": 48811, "smiles": "O=C(Nc1ccc(I)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.8648545145988464, "best_so_far": 0.09763296693563461}
+{"call": 48812, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Br)CC2)cc1", "score": -1.0838409662246704, "best_so_far": 0.09763296693563461}
+{"call": 48813, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.029876708984375, "best_so_far": 0.09763296693563461}
+{"call": 48814, "smiles": "O=C(Nc1ccc(Cl)cc1O)c1ccc(N2CCOCC2)nc1", "score": -0.988530158996582, "best_so_far": 0.09763296693563461}
+{"call": 48815, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "score": -1.0775781869888306, "best_so_far": 0.09763296693563461}
+{"call": 48816, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1F)c1ccc(F)cc1", "score": -1.0294803380966187, "best_so_far": 0.09763296693563461}
+{"call": 48817, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.9128867983818054, "best_so_far": 0.09763296693563461}
+{"call": 48818, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1O", "score": -0.9937871098518372, "best_so_far": 0.09763296693563461}
+{"call": 48819, "smiles": "Nc1cc(Br)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.995927095413208, "best_so_far": 0.09763296693563461}
+{"call": 48820, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8675385117530823, "best_so_far": 0.09763296693563461}
+{"call": 48821, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cn1", "score": -0.8948650360107422, "best_so_far": 0.09763296693563461}
+{"call": 48822, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.889643669128418, "best_so_far": 0.09763296693563461}
+{"call": 48823, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nc1", "score": -0.9670291543006897, "best_so_far": 0.09763296693563461}
+{"call": 48824, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8958989381790161, "best_so_far": 0.09763296693563461}
+{"call": 48825, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9273242354393005, "best_so_far": 0.09763296693563461}
+{"call": 48826, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.1386070251464844, "best_so_far": 0.09763296693563461}
+{"call": 48827, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -1.105302333831787, "best_so_far": 0.09763296693563461}
+{"call": 48828, "smiles": "Cc1ccccc1N1CCC(C(=O)Nc2ccc(Br)cc2)CC1", "score": -1.0567665100097656, "best_so_far": 0.09763296693563461}
+{"call": 48829, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874295592308044, "best_so_far": 0.09763296693563461}
+{"call": 48830, "smiles": "[NH3+]c1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1744039058685303, "best_so_far": 0.09763296693563461}
+{"call": 48831, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172374606132507, "best_so_far": 0.09763296693563461}
+{"call": 48832, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565143823623657, "best_so_far": 0.09763296693563461}
+{"call": 48833, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(N3CCOCC3)nc2)c1", "score": -1.0808249711990356, "best_so_far": 0.09763296693563461}
+{"call": 48834, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.1029911041259766, "best_so_far": 0.09763296693563461}
+{"call": 48835, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(Cl)c1", "score": -1.0393348932266235, "best_so_far": 0.09763296693563461}
+{"call": 48836, "smiles": "O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)cc1F", "score": -0.8818230628967285, "best_so_far": 0.09763296693563461}
+{"call": 48837, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1441357135772705, "best_so_far": 0.09763296693563461}
+{"call": 48838, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)n1", "score": -0.9483439922332764, "best_so_far": 0.09763296693563461}
+{"call": 48839, "smiles": "O=C(N[C@@H]1CCC[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1O", "score": -0.9608789086341858, "best_so_far": 0.09763296693563461}
+{"call": 48840, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0621098279953003, "best_so_far": 0.09763296693563461}
+{"call": 48841, "smiles": "Cc1nnccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.8070709109306335, "best_so_far": 0.09763296693563461}
+{"call": 48842, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.0537875890731812, "best_so_far": 0.09763296693563461}
+{"call": 48843, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(C)c1", "score": -1.2100127935409546, "best_so_far": 0.09763296693563461}
+{"call": 48844, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7891293168067932, "best_so_far": 0.09763296693563461}
+{"call": 48845, "smiles": "CC(C)N1CC[NH+](Cc2ccc(Cl)cc2N2CCCC2)CC1", "score": -0.8765010833740234, "best_so_far": 0.09763296693563461}
+{"call": 48846, "smiles": "C[C@H]1CCCCN1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.902199923992157, "best_so_far": 0.09763296693563461}
+{"call": 48847, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.238886833190918, "best_so_far": 0.09763296693563461}
+{"call": 48848, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(F)cc3s2)cc1", "score": -0.9990658760070801, "best_so_far": 0.09763296693563461}
+{"call": 48849, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(F)cc3)oc2c1", "score": -1.180992603302002, "best_so_far": 0.09763296693563461}
+{"call": 48850, "smiles": "O=C(O)C1CCCN(C(=O)c2ccoc2-c2ccccc2)C1", "score": -1.2100547552108765, "best_so_far": 0.09763296693563461}
+{"call": 48851, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1cccc(Br)c1", "score": -1.2064485549926758, "best_so_far": 0.09763296693563461}
+{"call": 48852, "smiles": "Cc1cc(F)ccc1NC(=O)c1cccnc1N1CCOCC1", "score": -0.9498730301856995, "best_so_far": 0.09763296693563461}
+{"call": 48853, "smiles": "COc1cccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)c1", "score": -1.331844449043274, "best_so_far": 0.09763296693563461}
+{"call": 48854, "smiles": "Nc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0595781803131104, "best_so_far": 0.09763296693563461}
+{"call": 48855, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.5500547885894775, "best_so_far": 0.09763296693563461}
+{"call": 48856, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -0.9351146221160889, "best_so_far": 0.09763296693563461}
+{"call": 48857, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46602529287338257, "best_so_far": 0.09763296693563461}
+{"call": 48858, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N1CCC[C@H](Cc2ccc(F)cc2)C1", "score": -1.0352853536605835, "best_so_far": 0.09763296693563461}
+{"call": 48859, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.039732813835144, "best_so_far": 0.09763296693563461}
+{"call": 48860, "smiles": "C[C@@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1", "score": -1.15419602394104, "best_so_far": 0.09763296693563461}
+{"call": 48861, "smiles": "Cc1cc(C(=O)N2CCC[C@H](C[NH+]3CCC[C@H]3C)C2)no1", "score": -1.1581065654754639, "best_so_far": 0.09763296693563461}
+{"call": 48862, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5284736156463623, "best_so_far": 0.09763296693563461}
+{"call": 48863, "smiles": "CCc1ccc(C(=O)NCC(=O)N2CCCC2)cc1", "score": -1.5870481729507446, "best_so_far": 0.09763296693563461}
+{"call": 48864, "smiles": "Clc1ccc(CNc2cc(Cl)ccc2C2CCCCC2)cc1", "score": -0.9171639084815979, "best_so_far": 0.09763296693563461}
+{"call": 48865, "smiles": "C[C@@](O)(CNC(=O)c1ccccc1)Cc1ccc(Br)cc1", "score": -1.48379647731781, "best_so_far": 0.09763296693563461}
+{"call": 48866, "smiles": "O=C(Nc1cccc(F)c1)c1ccc(N2CCNC2=O)cc1", "score": -1.2523062229156494, "best_so_far": 0.09763296693563461}
+{"call": 48867, "smiles": "CCC1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.8851711750030518, "best_so_far": 0.09763296693563461}
+{"call": 48868, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(O)c1", "score": -1.2175276279449463, "best_so_far": 0.09763296693563461}
+{"call": 48869, "smiles": "CC(C)CN=C(O)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1", "score": -1.1221317052841187, "best_so_far": 0.09763296693563461}
+{"call": 48870, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2739192247390747, "best_so_far": 0.09763296693563461}
+{"call": 48871, "smiles": "C[C@@H]1CN(c2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@@H](C)O1", "score": -1.0258634090423584, "best_so_far": 0.09763296693563461}
+{"call": 48872, "smiles": "C[C@@H]1CCCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1768521070480347, "best_so_far": 0.09763296693563461}
+{"call": 48873, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9713228344917297, "best_so_far": 0.09763296693563461}
+{"call": 48874, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1092381477355957, "best_so_far": 0.09763296693563461}
+{"call": 48875, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)cc1C", "score": -0.6417699456214905, "best_so_far": 0.09763296693563461}
+{"call": 48876, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2458209991455078, "best_so_far": 0.09763296693563461}
+{"call": 48877, "smiles": "Cc1ccc(N2CCN(C(=O)c3c(F)cc(F)cc3F)CC2)cc1", "score": -0.43148285150527954, "best_so_far": 0.09763296693563461}
+{"call": 48878, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cn1", "score": -0.9089823365211487, "best_so_far": 0.09763296693563461}
+{"call": 48879, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0778734683990479, "best_so_far": 0.09763296693563461}
+{"call": 48880, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cn2)CC1", "score": -0.6966860890388489, "best_so_far": 0.09763296693563461}
+{"call": 48881, "smiles": "Cc1cc(CNC(=O)N2CCC(C)(O)C2)ccc1Br", "score": -1.307851791381836, "best_so_far": 0.09763296693563461}
+{"call": 48882, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCCC2)C1)c1cc2ccccc2o1", "score": -1.189475178718567, "best_so_far": 0.09763296693563461}
+{"call": 48883, "smiles": "O=C(NCC(=O)N1CCC(F)(F)C1)c1ccc(Cl)nc1", "score": -0.9587832093238831, "best_so_far": 0.09763296693563461}
+{"call": 48884, "smiles": "Cc1nn(C)cc1C(=O)NC[C@H](O)c1ccc(Cl)c(Cl)c1", "score": -0.6914330720901489, "best_so_far": 0.09763296693563461}
+{"call": 48885, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599966406822205, "best_so_far": 0.09763296693563461}
+{"call": 48886, "smiles": "Cc1cccnc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "score": -0.8517906665802002, "best_so_far": 0.09763296693563461}
+{"call": 48887, "smiles": "O=C(Nc1cccc(F)c1Cl)N1CCC(c2ccccc2)CC1", "score": -0.8544200658798218, "best_so_far": 0.09763296693563461}
+{"call": 48888, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.8476794958114624, "best_so_far": 0.09763296693563461}
+{"call": 48889, "smiles": "Fc1ccc(NCc2ccc(F)cc2N2CCOCC2)cc1", "score": -1.1734153032302856, "best_so_far": 0.09763296693563461}
+{"call": 48890, "smiles": "Nc1ccc(CNc2cc(Br)ccc2N2CCCCC2)cc1", "score": -1.0046905279159546, "best_so_far": 0.09763296693563461}
+{"call": 48891, "smiles": "Clc1ccc(CNc2ccccc2N2CCOCC2)cc1Cl", "score": -0.9629648327827454, "best_so_far": 0.09763296693563461}
+{"call": 48892, "smiles": "Fc1ccc(CNc2ccc(Cl)cn2)c(N2CCOCC2)c1", "score": -0.9731090068817139, "best_so_far": 0.09763296693563461}
+{"call": 48893, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", "score": -1.2185335159301758, "best_so_far": 0.09763296693563461}
+{"call": 48894, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.4352571964263916, "best_so_far": 0.09763296693563461}
+{"call": 48895, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9387738704681396, "best_so_far": 0.09763296693563461}
+{"call": 48896, "smiles": "O=C(c1ccc(I)cc1)N1CCC(CCc2ccccc2)CC1", "score": -1.1697388887405396, "best_so_far": 0.09763296693563461}
+{"call": 48897, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCCCC1", "score": -0.9673879742622375, "best_so_far": 0.09763296693563461}
+{"call": 48898, "smiles": "C[C@@H]1CCCCN1C(=O)N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.0983904600143433, "best_so_far": 0.09763296693563461}
+{"call": 48899, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0667896270751953, "best_so_far": 0.09763296693563461}
+{"call": 48900, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)ns1", "score": -0.785343587398529, "best_so_far": 0.09763296693563461}
+{"call": 48901, "smiles": "CC(C)(Cc1ccc(Br)cc1)C(=O)NC[C@@H]1CCCCO1", "score": -1.4540942907333374, "best_so_far": 0.09763296693563461}
+{"call": 48902, "smiles": "c1c(CNCC2CCCC2)noc1C1CCCCC1", "score": -1.6031358242034912, "best_so_far": 0.09763296693563461}
+{"call": 48903, "smiles": "Fc1cc(CNc2ccc(N3CCOCC3)cc2)ccc1Cl", "score": -1.1273707151412964, "best_so_far": 0.09763296693563461}
+{"call": 48904, "smiles": "C[NH+]1CCC(C(=O)NC[C@@H]2CCOC3(CCCC3)C2)CC1", "score": -1.5486726760864258, "best_so_far": 0.09763296693563461}
+{"call": 48905, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5313110947608948, "best_so_far": 0.09763296693563461}
+{"call": 48906, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.5106871128082275, "best_so_far": 0.09763296693563461}
+{"call": 48907, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4507579207420349, "best_so_far": 0.09763296693563461}
+{"call": 48908, "smiles": "O=C(c1cc(O)c(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5937474966049194, "best_so_far": 0.09763296693563461}
+{"call": 48909, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.522189199924469, "best_so_far": 0.09763296693563461}
+{"call": 48910, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5327795147895813, "best_so_far": 0.09763296693563461}
+{"call": 48911, "smiles": "Nc1cc(F)cc(Cl)c1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.27768388390541077, "best_so_far": 0.09763296693563461}
+{"call": 48912, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.525839626789093, "best_so_far": 0.09763296693563461}
+{"call": 48913, "smiles": "CC(C)[C@H](NC(=O)N1CCOCC1)c1ccc(Cl)c(O)c1", "score": -1.1249663829803467, "best_so_far": 0.09763296693563461}
+{"call": 48914, "smiles": "Cc1noc(C)c1[C@H](O)CNC(=O)c1ccc(O)c(F)c1", "score": -0.93218594789505, "best_so_far": 0.09763296693563461}
+{"call": 48915, "smiles": "Cc1cc(C(=O)NC[C@H](O)c2c(C)noc2C)ccc1F", "score": -0.8828830718994141, "best_so_far": 0.09763296693563461}
+{"call": 48916, "smiles": "Cc1nn(C)cc1C(=O)NCCCc1ccc(Cl)c(F)c1", "score": -0.7536734342575073, "best_so_far": 0.09763296693563461}
+{"call": 48917, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -1.0109505653381348, "best_so_far": 0.09763296693563461}
+{"call": 48918, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -0.9312509894371033, "best_so_far": 0.09763296693563461}
+{"call": 48919, "smiles": "Cc1cc(C)c(O)c(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1", "score": -0.666774332523346, "best_so_far": 0.09763296693563461}
+{"call": 48920, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -0.9324632883071899, "best_so_far": 0.09763296693563461}
+{"call": 48921, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.7915279865264893, "best_so_far": 0.09763296693563461}
+{"call": 48922, "smiles": "Cc1nnc(NC(=O)[C@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "score": -0.6671469211578369, "best_so_far": 0.09763296693563461}
+{"call": 48923, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.8565864562988281, "best_so_far": 0.09763296693563461}
+{"call": 48924, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.671515166759491, "best_so_far": 0.09763296693563461}
+{"call": 48925, "smiles": "O=C(Nc1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1S", "score": -0.9582917094230652, "best_so_far": 0.09763296693563461}
+{"call": 48926, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "score": -1.3641819953918457, "best_so_far": 0.09763296693563461}
+{"call": 48927, "smiles": "Nc1ccc(C(=O)NC[C@@H](O)Cc2ccc(O)cc2)cc1", "score": -1.5149575471878052, "best_so_far": 0.09763296693563461}
+{"call": 48928, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.2325618267059326, "best_so_far": 0.09763296693563461}
+{"call": 48929, "smiles": "C[C@@H]1CCCCCN1C(=O)N[C@@H]1CCO[C@@H]1c1ccc(Br)cc1", "score": -0.9809258580207825, "best_so_far": 0.09763296693563461}
+{"call": 48930, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3666799068450928, "best_so_far": 0.09763296693563461}
+{"call": 48931, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2cccc(C)c2)cc1", "score": -1.5270771980285645, "best_so_far": 0.09763296693563461}
+{"call": 48932, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)nc1", "score": -1.0531059503555298, "best_so_far": 0.09763296693563461}
+{"call": 48933, "smiles": "Cc1ccc(C(=O)Nc2cccc(-c3ccccc3)c2)c(F)c1", "score": -1.0985254049301147, "best_so_far": 0.09763296693563461}
+{"call": 48934, "smiles": "O=C1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCN1", "score": -1.3687214851379395, "best_so_far": 0.09763296693563461}
+{"call": 48935, "smiles": "Nc1cccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.1580784320831299, "best_so_far": 0.09763296693563461}
+{"call": 48936, "smiles": "CC1(O)CN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.551087498664856, "best_so_far": 0.09763296693563461}
+{"call": 48937, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4507518708705902, "best_so_far": 0.09763296693563461}
+{"call": 48938, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2n1", "score": -0.6445452570915222, "best_so_far": 0.09763296693563461}
+{"call": 48939, "smiles": "CC(O)=Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.8277592062950134, "best_so_far": 0.09763296693563461}
+{"call": 48940, "smiles": "O=C(c1c(F)cc(Br)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.26085400581359863, "best_so_far": 0.09763296693563461}
+{"call": 48941, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5744119882583618, "best_so_far": 0.09763296693563461}
+{"call": 48942, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608535170555115, "best_so_far": 0.09763296693563461}
+{"call": 48943, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608478546142578, "best_so_far": 0.09763296693563461}
+{"call": 48944, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5332895517349243, "best_so_far": 0.09763296693563461}
+{"call": 48945, "smiles": "Nc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.38027438521385193, "best_so_far": 0.09763296693563461}
+{"call": 48946, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9530031085014343, "best_so_far": 0.09763296693563461}
+{"call": 48947, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.6090781092643738, "best_so_far": 0.09763296693563461}
+{"call": 48948, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(O)ccc4c3)CC2)cc1", "score": -0.7512516975402832, "best_so_far": 0.09763296693563461}
+{"call": 48949, "smiles": "Cc1ncccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0029491186141968, "best_so_far": 0.09763296693563461}
+{"call": 48950, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.43667474389076233, "best_so_far": 0.09763296693563461}
+{"call": 48951, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3614085912704468, "best_so_far": 0.09763296693563461}
+{"call": 48952, "smiles": "O=C(c1ccc(O)c2nccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4995456337928772, "best_so_far": 0.09763296693563461}
+{"call": 48953, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842317342758179, "best_so_far": 0.09763296693563461}
+{"call": 48954, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.5668937563896179, "best_so_far": 0.09763296693563461}
+{"call": 48955, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.653061032295227, "best_so_far": 0.09763296693563461}
+{"call": 48956, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3860251009464264, "best_so_far": 0.09763296693563461}
+{"call": 48957, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.39562055468559265, "best_so_far": 0.09763296693563461}
+{"call": 48958, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3544594645500183, "best_so_far": 0.09763296693563461}
+{"call": 48959, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7672483921051025, "best_so_far": 0.09763296693563461}
+{"call": 48960, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.6196103096008301, "best_so_far": 0.09763296693563461}
+{"call": 48961, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(O)c4cccnc34)CC2)cc1", "score": -0.5861350297927856, "best_so_far": 0.09763296693563461}
+{"call": 48962, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(O)c4ccccc34)CC2)cc1", "score": -0.7614971399307251, "best_so_far": 0.09763296693563461}
+{"call": 48963, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6258668899536133, "best_so_far": 0.09763296693563461}
+{"call": 48964, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4ccccc34)CC2)cc1", "score": -0.6421474814414978, "best_so_far": 0.09763296693563461}
+{"call": 48965, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44203248620033264, "best_so_far": 0.09763296693563461}
+{"call": 48966, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43639659881591797, "best_so_far": 0.09763296693563461}
+{"call": 48967, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.4210756719112396, "best_so_far": 0.09763296693563461}
+{"call": 48968, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43792030215263367, "best_so_far": 0.09763296693563461}
+{"call": 48969, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCCC[C@H]2c2ccccc2)cc1", "score": -1.145172119140625, "best_so_far": 0.09763296693563461}
+{"call": 48970, "smiles": "CC1CCN(C(=O)Nc2ccc(CC(F)(F)F)cc2)CC1", "score": -1.2156214714050293, "best_so_far": 0.09763296693563461}
+{"call": 48971, "smiles": "Cc1cccnc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9347513914108276, "best_so_far": 0.09763296693563461}
+{"call": 48972, "smiles": "Cc1cc2ccc(C(=O)NC[C@H]3CCC[NH+](C)C3)cc2[nH]1", "score": -1.1323343515396118, "best_so_far": 0.09763296693563461}
+{"call": 48973, "smiles": "O=C(Nc1nc2c(s1)CCCC2)c1ccc(-n2cncn2)cc1", "score": -0.712857186794281, "best_so_far": 0.09763296693563461}
+{"call": 48974, "smiles": "CC(C)(C)OCc1ccc(NC(=O)O)cc1", "score": -1.7358126640319824, "best_so_far": 0.09763296693563461}
+{"call": 48975, "smiles": "O=C(NCc1ccccc1)NC1CCC(O)CC1", "score": -1.679559588432312, "best_so_far": 0.09763296693563461}
+{"call": 48976, "smiles": "Cc1ccccc1NC(=O)C[NH+]1CCN(c2ccccc2)CC1", "score": -1.4082223176956177, "best_so_far": 0.09763296693563461}
+{"call": 48977, "smiles": "CC1(O)CN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.5510883331298828, "best_so_far": 0.09763296693563461}
+{"call": 48978, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.189339518547058, "best_so_far": 0.09763296693563461}
+{"call": 48979, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.34688401222229, "best_so_far": 0.09763296693563461}
+{"call": 48980, "smiles": "c1ccc(Nc2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1", "score": -1.2559068202972412, "best_so_far": 0.09763296693563461}
+{"call": 48981, "smiles": "CC(C)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.0170954465866089, "best_so_far": 0.09763296693563461}
+{"call": 48982, "smiles": "Cc1ccc(-c2noc(C[NH+]3CCC[C@H](S(C)(=O)=O)C3)n2)cc1", "score": -1.0864245891571045, "best_so_far": 0.09763296693563461}
+{"call": 48983, "smiles": "Cc1ccc(C(=O)Nc2cc(O)ccc2C(C)C)c(F)c1", "score": -0.9794959425926208, "best_so_far": 0.09763296693563461}
+{"call": 48984, "smiles": "O=C1CCCN1C[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1", "score": -1.0931611061096191, "best_so_far": 0.09763296693563461}
+{"call": 48985, "smiles": "CC[C@H]1C[C@H]1C[NH+]1CCN(Cc2ccccc2)CC1", "score": -1.6070424318313599, "best_so_far": 0.09763296693563461}
+{"call": 48986, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(F)cc3)cn2)cc1", "score": -1.188517689704895, "best_so_far": 0.09763296693563461}
+{"call": 48987, "smiles": "Nc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9418020248413086, "best_so_far": 0.09763296693563461}
+{"call": 48988, "smiles": "O=C(Nc1ccc(I)cc1)N1CCC(N2CCCC2=O)CC1", "score": -0.9504497647285461, "best_so_far": 0.09763296693563461}
+{"call": 48989, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9596650004386902, "best_so_far": 0.09763296693563461}
+{"call": 48990, "smiles": "C[C@@H]1CN(c2ccc(CNc3ccccc3)cc2)C[C@H](C)O1", "score": -1.504467487335205, "best_so_far": 0.09763296693563461}
+{"call": 48991, "smiles": "O=C(NC1CCCN(c2ccccc2)CC1)c1ccc(Br)cc1", "score": -1.1814897060394287, "best_so_far": 0.09763296693563461}
+{"call": 48992, "smiles": "O=C(O)C(C(=O)N1CCN(C2CCCCC2)CC1)c1ccc(F)cc1", "score": -0.8275048136711121, "best_so_far": 0.09763296693563461}
+{"call": 48993, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2531672716140747, "best_so_far": 0.09763296693563461}
+{"call": 48994, "smiles": "O=C(Nc1cc(F)ccc1O)c1ccccc1N1CCCCC1", "score": -1.0318461656570435, "best_so_far": 0.09763296693563461}
+{"call": 48995, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.457105040550232, "best_so_far": 0.09763296693563461}
+{"call": 48996, "smiles": "CCCCC[NH+]1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.33207106590271, "best_so_far": 0.09763296693563461}
+{"call": 48997, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3[NH3+])cc2)CC1", "score": -1.0667834281921387, "best_so_far": 0.09763296693563461}
+{"call": 48998, "smiles": "c1ccc(CNc2nc3ccccc3nc2-c2ccccc2)cc1", "score": -1.0626646280288696, "best_so_far": 0.09763296693563461}
+{"call": 48999, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0923428535461426, "best_so_far": 0.09763296693563461}
+{"call": 49000, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2863472700119019, "best_so_far": 0.09763296693563461}
+{"call": 49001, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(N)c1", "score": -1.1211713552474976, "best_so_far": 0.09763296693563461}
+{"call": 49002, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -1.4951449632644653, "best_so_far": 0.09763296693563461}
+{"call": 49003, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Br)cc2)o1", "score": -1.2050483226776123, "best_so_far": 0.09763296693563461}
+{"call": 49004, "smiles": "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cc1", "score": -1.1602274179458618, "best_so_far": 0.09763296693563461}
+{"call": 49005, "smiles": "CC[NH+]1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -1.0615936517715454, "best_so_far": 0.09763296693563461}
+{"call": 49006, "smiles": "Cc1ccc(CC(=O)N2CCN(CC3CCCO3)CC2)o1", "score": -1.5376026630401611, "best_so_far": 0.09763296693563461}
+{"call": 49007, "smiles": "O=C(C1CC1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1", "score": -1.005914568901062, "best_so_far": 0.09763296693563461}
+{"call": 49008, "smiles": "c1ccc(-c2nnc(CN3CCN(C4CCCCC4)CC3)s2)cc1", "score": -0.9106346368789673, "best_so_far": 0.09763296693563461}
+{"call": 49009, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CCC(c2ccccc2)CC1", "score": -0.9740627408027649, "best_so_far": 0.09763296693563461}
+{"call": 49010, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.0168477296829224, "best_so_far": 0.09763296693563461}
+{"call": 49011, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2cccc(F)c2)s1", "score": -1.1125460863113403, "best_so_far": 0.09763296693563461}
+{"call": 49012, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1cccnc1Br", "score": -0.7467799186706543, "best_so_far": 0.09763296693563461}
+{"call": 49013, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0390992164611816, "best_so_far": 0.09763296693563461}
+{"call": 49014, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9727244973182678, "best_so_far": 0.09763296693563461}
+{"call": 49015, "smiles": "N#Cc1ccc(C[NH2+][C@H]2CCOC[C@@H]2c2ccccc2Cl)cc1", "score": -1.070906400680542, "best_so_far": 0.09763296693563461}
+{"call": 49016, "smiles": "O=C(NCCc1ccc2c(c1)OCCCO2)c1ccccc1F", "score": -1.3087787628173828, "best_so_far": 0.09763296693563461}
+{"call": 49017, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1036399602890015, "best_so_far": 0.09763296693563461}
+{"call": 49018, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)on2)n1", "score": -1.0442692041397095, "best_so_far": 0.09763296693563461}
+{"call": 49019, "smiles": "O=C(Nc1ccc(F)cc1O)c1ccc(-c2ccccc2)cc1", "score": -1.1207034587860107, "best_so_far": 0.09763296693563461}
+{"call": 49020, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125227451324463, "best_so_far": 0.09763296693563461}
+{"call": 49021, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0134104490280151, "best_so_far": 0.09763296693563461}
+{"call": 49022, "smiles": "Cn1ccc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)n1", "score": -1.076623558998108, "best_so_far": 0.09763296693563461}
+{"call": 49023, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)nc1", "score": -0.8781886100769043, "best_so_far": 0.09763296693563461}
+{"call": 49024, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1565473079681396, "best_so_far": 0.09763296693563461}
+{"call": 49025, "smiles": "Cc1ccc(C(=O)Nc2ccc(C3CCCCC3)cc2)c(F)c1", "score": -1.02097487449646, "best_so_far": 0.09763296693563461}
+{"call": 49026, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)C1CCOCC1", "score": -0.828140377998352, "best_so_far": 0.09763296693563461}
+{"call": 49027, "smiles": "Cc1ccc(O)c(C(=O)NC2CCN(C3CCCCC3)CC2)c1", "score": -1.0683503150939941, "best_so_far": 0.09763296693563461}
+{"call": 49028, "smiles": "O=C(NCCCCCCBr)c1ccc(-c2nc3ccccc3[nH]2)cc1", "score": -0.9479538202285767, "best_so_far": 0.09763296693563461}
+{"call": 49029, "smiles": "[NH3+][C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1", "score": -1.1888877153396606, "best_so_far": 0.09763296693563461}
+{"call": 49030, "smiles": "CC1CCN(C(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1", "score": -1.4111541509628296, "best_so_far": 0.09763296693563461}
+{"call": 49031, "smiles": "Cc1c(F)cccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9597840309143066, "best_so_far": 0.09763296693563461}
+{"call": 49032, "smiles": "CC1CC[NH+](C[C@H]2CCCCN2C(=O)[C@H]2CCCC[NH+]2C)CC1", "score": -0.9982594847679138, "best_so_far": 0.09763296693563461}
+{"call": 49033, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.031445026397705, "best_so_far": 0.09763296693563461}
+{"call": 49034, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0692877769470215, "best_so_far": 0.09763296693563461}
+{"call": 49035, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0318653583526611, "best_so_far": 0.09763296693563461}
+{"call": 49036, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1175198554992676, "best_so_far": 0.09763296693563461}
+{"call": 49037, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.9487515687942505, "best_so_far": 0.09763296693563461}
+{"call": 49038, "smiles": "Cc1ccc(C(=O)N[C@H]2CC[NH+](C3CCCCC3)C[C@@H]2C)cc1", "score": -1.037876009941101, "best_so_far": 0.09763296693563461}
+{"call": 49039, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(C3CCCCC3)C2=O)cc1", "score": -1.1224637031555176, "best_so_far": 0.09763296693563461}
+{"call": 49040, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CC[NH+](C2CCOCC2)CC1", "score": -0.8903762698173523, "best_so_far": 0.09763296693563461}
+{"call": 49041, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)no1", "score": -0.7623016834259033, "best_so_far": 0.09763296693563461}
+{"call": 49042, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.9408388137817383, "best_so_far": 0.09763296693563461}
+{"call": 49043, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@@H]3CC[NH2+]C[C@H]3C)cc2)cc1", "score": -1.0675960779190063, "best_so_far": 0.09763296693563461}
+{"call": 49044, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.2643558979034424, "best_so_far": 0.09763296693563461}
+{"call": 49045, "smiles": "O=C(CC(O)c1ccccc1)N1CCN(CC2CCCC2)CC1", "score": -1.5297008752822876, "best_so_far": 0.09763296693563461}
+{"call": 49046, "smiles": "CC(=O)N1CCN(CCN2CCN(c3ccccc3)CC2)CC1", "score": -1.3766345977783203, "best_so_far": 0.09763296693563461}
+{"call": 49047, "smiles": "CC(Cc1ccccc1)N1CCN(C(=O)C2CCCCC2)CC1", "score": -1.3204691410064697, "best_so_far": 0.09763296693563461}
+{"call": 49048, "smiles": "CC(C)N1CCN(C(=O)C2CCN(c3ccccc3)CC2)CC1", "score": -1.0341929197311401, "best_so_far": 0.09763296693563461}
+{"call": 49049, "smiles": "C[NH+]1CCN(c2ccccc2C(=O)NCCCC(=O)[O-])CC1", "score": -1.339165210723877, "best_so_far": 0.09763296693563461}
+{"call": 49050, "smiles": "COc1ccc(C(=O)NCCCC(O)=NC2CCCCCC2)cc1", "score": -1.474839448928833, "best_so_far": 0.09763296693563461}
+{"call": 49051, "smiles": "Cc1nc2ccccc2n1CCCCNC(=O)c1ccccc1", "score": -1.1549893617630005, "best_so_far": 0.09763296693563461}
+{"call": 49052, "smiles": "Cc1ccc(N=C(O)CCCNC(=O)c2ccc(Br)cc2F)cc1C", "score": -0.6660764217376709, "best_so_far": 0.09763296693563461}
+{"call": 49053, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)C1CCOCC1", "score": -1.1391706466674805, "best_so_far": 0.09763296693563461}
+{"call": 49054, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8352031707763672, "best_so_far": 0.09763296693563461}
+{"call": 49055, "smiles": "Nc1ccc(NC(=O)c2ccc(C3CCOCC3)cc2)c(Cl)c1", "score": -0.9692992568016052, "best_so_far": 0.09763296693563461}
+{"call": 49056, "smiles": "Cc1ccc(O)c(NC(=O)c2ccc(C3CCOCC3)cc2)c1", "score": -1.189366340637207, "best_so_far": 0.09763296693563461}
+{"call": 49057, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.8319618105888367, "best_so_far": 0.09763296693563461}
+{"call": 49058, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.953109085559845, "best_so_far": 0.09763296693563461}
+{"call": 49059, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1cc(-c2ccccc2Cl)on1", "score": -0.6970575451850891, "best_so_far": 0.09763296693563461}
+{"call": 49060, "smiles": "Nc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)cc1", "score": -1.0214805603027344, "best_so_far": 0.09763296693563461}
+{"call": 49061, "smiles": "Cc1ccc(C(=O)NC2CCN(C(=O)C(C)C)CC2)c(C)c1", "score": -0.9115327596664429, "best_so_far": 0.09763296693563461}
+{"call": 49062, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874382615089417, "best_so_far": 0.09763296693563461}
+{"call": 49063, "smiles": "O=C(O)CN1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -1.5114637613296509, "best_so_far": 0.09763296693563461}
+{"call": 49064, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617033004760742, "best_so_far": 0.09763296693563461}
+{"call": 49065, "smiles": "Cc1ccc(N=C(O)CCCNC(=O)c2ccc(F)cc2F)cc1C", "score": -0.7499147653579712, "best_so_far": 0.09763296693563461}
+{"call": 49066, "smiles": "Cc1ccc(C(=O)NCCCC(O)=Nc2ccc(C)c(C)c2)c(C)c1", "score": -0.8830177783966064, "best_so_far": 0.09763296693563461}
+{"call": 49067, "smiles": "Cc1ccc(N=C(O)CCCNC(=O)c2ccc(Cl)cc2C)cc1F", "score": -0.6817653775215149, "best_so_far": 0.09763296693563461}
+{"call": 49068, "smiles": "O=C(NCCCC(O)=Nc1ccc2c(c1)OCO2)c1ccc(F)cc1", "score": -1.1997138261795044, "best_so_far": 0.09763296693563461}
+{"call": 49069, "smiles": "Cc1cc(F)ccc1NC(=O)c1cc(-c2ccccc2Cl)on1", "score": -0.7467672228813171, "best_so_far": 0.09763296693563461}
+{"call": 49070, "smiles": "Cc1ccc(NC(=O)c2ccn(-c3ccccc3Cl)n2)c(O)c1", "score": -0.8198198676109314, "best_so_far": 0.09763296693563461}
+{"call": 49071, "smiles": "O=C(Nc1cc(Cl)ccc1F)c1ccn(-c2ccccc2Cl)n1", "score": -0.5747872591018677, "best_so_far": 0.09763296693563461}
+{"call": 49072, "smiles": "O=C(Nc1ccc(F)cc1F)c1cc(-c2ccccc2Cl)on1", "score": -0.688709557056427, "best_so_far": 0.09763296693563461}
+{"call": 49073, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9835737347602844, "best_so_far": 0.09763296693563461}
+{"call": 49074, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.1875089406967163, "best_so_far": 0.09763296693563461}
+{"call": 49075, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -0.9471402764320374, "best_so_far": 0.09763296693563461}
+{"call": 49076, "smiles": "Cc1csc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0053104162216187, "best_so_far": 0.09763296693563461}
+{"call": 49077, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(O)cc1", "score": -1.0039156675338745, "best_so_far": 0.09763296693563461}
+{"call": 49078, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9957020282745361, "best_so_far": 0.09763296693563461}
+{"call": 49079, "smiles": "Nc1ccc(NC(=O)C2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9273490905761719, "best_so_far": 0.09763296693563461}
+{"call": 49080, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(O)cc1", "score": -1.1191524267196655, "best_so_far": 0.09763296693563461}
+{"call": 49081, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7617316842079163, "best_so_far": 0.09763296693563461}
+{"call": 49082, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9562405943870544, "best_so_far": 0.09763296693563461}
+{"call": 49083, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7531308531761169, "best_so_far": 0.09763296693563461}
+{"call": 49084, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7470685243606567, "best_so_far": 0.09763296693563461}
+{"call": 49085, "smiles": "O=C(Nc1ccc(F)cc1F)C1CC[NH+](C2CCOCC2)CC1", "score": -0.9304608702659607, "best_so_far": 0.09763296693563461}
+{"call": 49086, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CC[NH+](C2CCOCC2)CC1", "score": -0.9718935489654541, "best_so_far": 0.09763296693563461}
+{"call": 49087, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(C)c1", "score": -1.1164785623550415, "best_so_far": 0.09763296693563461}
+{"call": 49088, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(Cl)cc1F", "score": -0.8986454606056213, "best_so_far": 0.09763296693563461}
+{"call": 49089, "smiles": "Cc1cc(O)ccc1C(=O)NC1CCN(C(=O)C(C)C)CC1", "score": -0.9715467095375061, "best_so_far": 0.09763296693563461}
+{"call": 49090, "smiles": "CC(C)C(=O)N1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1", "score": -0.6852325797080994, "best_so_far": 0.09763296693563461}
+{"call": 49091, "smiles": "CC[C@H](C)C(=O)N1CCC(NC(=O)c2ccc(Br)cc2)CC1", "score": -1.0155507326126099, "best_so_far": 0.09763296693563461}
+{"call": 49092, "smiles": "CC(C)C(=O)N1CCC(NC(=O)c2ccc(F)cc2N)CC1", "score": -0.8451685309410095, "best_so_far": 0.09763296693563461}
+{"call": 49093, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1378920078277588, "best_so_far": 0.09763296693563461}
+{"call": 49094, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9726657867431641, "best_so_far": 0.09763296693563461}
+{"call": 49095, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Br)cc2)C1)c1ccccc1F", "score": -0.9762533903121948, "best_so_far": 0.09763296693563461}
+{"call": 49096, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.137897253036499, "best_so_far": 0.09763296693563461}
+{"call": 49097, "smiles": "CC(C)(C)C(=O)Nc1cccc(CN2CCCC2=O)c1", "score": -1.4245611429214478, "best_so_far": 0.09763296693563461}
+{"call": 49098, "smiles": "O=C(Nc1ccccc1F)N1CCOC[C@H]1c1ccc(F)cc1", "score": -1.065092921257019, "best_so_far": 0.09763296693563461}
+{"call": 49099, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -0.8663135170936584, "best_so_far": 0.09763296693563461}
+{"call": 49100, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Br)c3)C2)nn1", "score": -0.8464862108230591, "best_so_far": 0.09763296693563461}
+{"call": 49101, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3F)CC2)cc1", "score": -1.2764712572097778, "best_so_far": 0.09763296693563461}
+{"call": 49102, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8699179291725159, "best_so_far": 0.09763296693563461}
+{"call": 49103, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)C1", "score": -1.0563228130340576, "best_so_far": 0.09763296693563461}
+{"call": 49104, "smiles": "COCCOc1ccc(CN2CCN(C)CC2)cc1", "score": -1.6508547067642212, "best_so_far": 0.09763296693563461}
+{"call": 49105, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCCN(c2ccccc2)CC1", "score": -1.104416012763977, "best_so_far": 0.09763296693563461}
+{"call": 49106, "smiles": "CC1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1", "score": -1.1283631324768066, "best_so_far": 0.09763296693563461}
+{"call": 49107, "smiles": "CCCCC[NH+]1CCC[C@H]1C(=O)NCC1CCOCC1", "score": -1.6560033559799194, "best_so_far": 0.09763296693563461}
+{"call": 49108, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)[C@@H](C)C2)cc1", "score": -1.1257282495498657, "best_so_far": 0.09763296693563461}
+{"call": 49109, "smiles": "O=C(NCC(=O)N1CCc2ccccc21)c1ccc(O)cc1", "score": -1.18598210811615, "best_so_far": 0.09763296693563461}
+{"call": 49110, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.206573486328125, "best_so_far": 0.09763296693563461}
+{"call": 49111, "smiles": "O=C(C[C@H]1CCc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8664171099662781, "best_so_far": 0.09763296693563461}
+{"call": 49112, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1852185726165771, "best_so_far": 0.09763296693563461}
+{"call": 49113, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2cc(Cl)ccc2s1", "score": -0.8611719608306885, "best_so_far": 0.09763296693563461}
+{"call": 49114, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2cccc(F)c2)CC1", "score": -1.0578949451446533, "best_so_far": 0.09763296693563461}
+{"call": 49115, "smiles": "Cc1nnc(C[NH+]2CCN(C(=O)Cc3ccccc3F)CC2)o1", "score": -1.0441479682922363, "best_so_far": 0.09763296693563461}
+{"call": 49116, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.6174885034561157, "best_so_far": 0.09763296693563461}
+{"call": 49117, "smiles": "Cc1ccc(CNC(=O)CCc2ccc(F)cc2Br)cn1", "score": -1.128638505935669, "best_so_far": 0.09763296693563461}
+{"call": 49118, "smiles": "Cc1ccc(C(=O)NC[C@@H]2CCC3(CCOCC3)O2)cn1", "score": -1.5553371906280518, "best_so_far": 0.09763296693563461}
+{"call": 49119, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.1396409273147583, "best_so_far": 0.09763296693563461}
+{"call": 49120, "smiles": "O=C(Nc1ncccc1F)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7758131623268127, "best_so_far": 0.09763296693563461}
+{"call": 49121, "smiles": "Cc1c(C(=O)Nc2ccccc2F)cnn1-c1ccc(F)cc1", "score": -0.7058879137039185, "best_so_far": 0.09763296693563461}
+{"call": 49122, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)c(Cl)c1", "score": -0.938721776008606, "best_so_far": 0.09763296693563461}
+{"call": 49123, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCOC4(CC[NH2+]CC4)C3)cc2)cc1", "score": -1.1546543836593628, "best_so_far": 0.09763296693563461}
+{"call": 49124, "smiles": "CC1CCN(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)CC1", "score": -1.5197393894195557, "best_so_far": 0.09763296693563461}
+{"call": 49125, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3757171630859375, "best_so_far": 0.09763296693563461}
+{"call": 49126, "smiles": "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0073976516723633, "best_so_far": 0.09763296693563461}
+{"call": 49127, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)N1CC[C@H](C2CCCCC2)C1", "score": -1.2769882678985596, "best_so_far": 0.09763296693563461}
+{"call": 49128, "smiles": "Cc1cccc([C@@H]2CCC[C@@H]2NC(=O)[C@@H]2CC[NH+](C)C2)c1", "score": -1.1739550828933716, "best_so_far": 0.09763296693563461}
+{"call": 49129, "smiles": "C[C@H]1CN(c2ccc(NC(=O)c3ccccc3)cc2)C(=O)O1", "score": -1.4215350151062012, "best_so_far": 0.09763296693563461}
+{"call": 49130, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.1818056106567383, "best_so_far": 0.09763296693563461}
+{"call": 49131, "smiles": "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -0.9996467232704163, "best_so_far": 0.09763296693563461}
+{"call": 49132, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -0.9975677132606506, "best_so_far": 0.09763296693563461}
+{"call": 49133, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1883476972579956, "best_so_far": 0.09763296693563461}
+{"call": 49134, "smiles": "Nc1ccc(NC(=O)C2CCN(c3ccccc3Cl)CC2)cc1", "score": -1.0204864740371704, "best_so_far": 0.09763296693563461}
+{"call": 49135, "smiles": "O=C(N[C@H]1CCC(=O)N(c2ccccc2)C1)c1ccccc1", "score": -1.4005969762802124, "best_so_far": 0.09763296693563461}
+{"call": 49136, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9103137850761414, "best_so_far": 0.09763296693563461}
+{"call": 49137, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589139819145203, "best_so_far": 0.09763296693563461}
+{"call": 49138, "smiles": "Cc1cccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0106775760650635, "best_so_far": 0.09763296693563461}
+{"call": 49139, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.1400383710861206, "best_so_far": 0.09763296693563461}
+{"call": 49140, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172404408454895, "best_so_far": 0.09763296693563461}
+{"call": 49141, "smiles": "C[C@@H]1CCC[NH+](Cc2ccc(CN3CC[NH+](C)CC3)cc2)C1", "score": -1.4481399059295654, "best_so_far": 0.09763296693563461}
+{"call": 49142, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(F)cc3o2)cc1", "score": -1.183249592781067, "best_so_far": 0.09763296693563461}
+{"call": 49143, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4389851093292236, "best_so_far": 0.09763296693563461}
+{"call": 49144, "smiles": "Cc1ccc(CCCC(=O)NCc2ccc(Br)cn2)cc1", "score": -1.3181143999099731, "best_so_far": 0.09763296693563461}
+{"call": 49145, "smiles": "O=C(Nc1ccccc1)C(=O)N1CCC(n2cccn2)CC1", "score": -1.3914729356765747, "best_so_far": 0.09763296693563461}
+{"call": 49146, "smiles": "c1ccc([C@@H]2CCC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)C2)cc1", "score": -1.05861234664917, "best_so_far": 0.09763296693563461}
+{"call": 49147, "smiles": "Cc1ccc(CNC2CCN(c3ccccc3)CC2)cc1Cl", "score": -1.2040098905563354, "best_so_far": 0.09763296693563461}
+{"call": 49148, "smiles": "Oc1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1Cl", "score": -1.2910822629928589, "best_so_far": 0.09763296693563461}
+{"call": 49149, "smiles": "CS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.1924818754196167, "best_so_far": 0.09763296693563461}
+{"call": 49150, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.7526804804801941, "best_so_far": 0.09763296693563461}
+{"call": 49151, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39240598678588867, "best_so_far": 0.09763296693563461}
+{"call": 49152, "smiles": "Cc1cnccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0564022064208984, "best_so_far": 0.09763296693563461}
+{"call": 49153, "smiles": "O=C(C1CC[NH+](Cc2ccc(F)cc2)CC1)N1CCCCCC1", "score": -1.3850853443145752, "best_so_far": 0.09763296693563461}
+{"call": 49154, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8365617394447327, "best_so_far": 0.09763296693563461}
+{"call": 49155, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)[C@H]1CC12CCOCC2", "score": -1.4881017208099365, "best_so_far": 0.09763296693563461}
+{"call": 49156, "smiles": "O=C(N[C@@H]1CC12CCC2)c1cc(-c2ccc(Cl)cc2)[nH]n1", "score": -0.9499399662017822, "best_so_far": 0.09763296693563461}
+{"call": 49157, "smiles": "Cc1ncccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9258764386177063, "best_so_far": 0.09763296693563461}
+{"call": 49158, "smiles": "Cn1cc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cn1", "score": -1.035815954208374, "best_so_far": 0.09763296693563461}
+{"call": 49159, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)c1cc(Cl)c[nH]1", "score": -0.9751958847045898, "best_so_far": 0.09763296693563461}
+{"call": 49160, "smiles": "O=C(N[C@H]1CCC(F)(F)C1)c1cn[nH]c1-c1ccccc1", "score": -1.0927952527999878, "best_so_far": 0.09763296693563461}
+{"call": 49161, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8261143565177917, "best_so_far": 0.09763296693563461}
+{"call": 49162, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4613463878631592, "best_so_far": 0.09763296693563461}
+{"call": 49163, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5395512580871582, "best_so_far": 0.09763296693563461}
+{"call": 49164, "smiles": "O=C(c1ccc(Br)cc1)N1CCNCC1", "score": -1.6247153282165527, "best_so_far": 0.09763296693563461}
+{"call": 49165, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -0.8934273719787598, "best_so_far": 0.09763296693563461}
+{"call": 49166, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3973190486431122, "best_so_far": 0.09763296693563461}
+{"call": 49167, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6542043089866638, "best_so_far": 0.09763296693563461}
+{"call": 49168, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5333989858627319, "best_so_far": 0.09763296693563461}
+{"call": 49169, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1csc(-c2ccccc2)n1", "score": -0.9308954477310181, "best_so_far": 0.09763296693563461}
+{"call": 49170, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8087432384490967, "best_so_far": 0.09763296693563461}
+{"call": 49171, "smiles": "O=C(Nc1cnn(-c2ccccc2)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.1322059631347656, "best_so_far": 0.09763296693563461}
+{"call": 49172, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8810663819313049, "best_so_far": 0.09763296693563461}
+{"call": 49173, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.473711371421814, "best_so_far": 0.09763296693563461}
+{"call": 49174, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0237584114074707, "best_so_far": 0.09763296693563461}
+{"call": 49175, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.2293845415115356, "best_so_far": 0.09763296693563461}
+{"call": 49176, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -1.0776034593582153, "best_so_far": 0.09763296693563461}
+{"call": 49177, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0237112045288086, "best_so_far": 0.09763296693563461}
+{"call": 49178, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0529401302337646, "best_so_far": 0.09763296693563461}
+{"call": 49179, "smiles": "Cc1nnccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.748471200466156, "best_so_far": 0.09763296693563461}
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+{"call": 49181, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874349236488342, "best_so_far": 0.09763296693563461}
+{"call": 49182, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9744822978973389, "best_so_far": 0.09763296693563461}
+{"call": 49183, "smiles": "CC1=CC(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)=N[CH+]1", "score": -1.1775481700897217, "best_so_far": 0.09763296693563461}
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+{"call": 49187, "smiles": "O=C(N[C@H]1CC[NH+]([C@@H]2CC23CCC3)C1)c1ccc(F)cc1", "score": -1.166080355644226, "best_so_far": 0.09763296693563461}
+{"call": 49188, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1)[C@@H]1CC12CCC2", "score": -1.1139192581176758, "best_so_far": 0.09763296693563461}
+{"call": 49189, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1Cl", "score": -1.0015475749969482, "best_so_far": 0.09763296693563461}
+{"call": 49190, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.1380934715270996, "best_so_far": 0.09763296693563461}
+{"call": 49191, "smiles": "O=C(Nc1ccccc1)N1CCO[C@H](c2ccc(F)cc2F)C1", "score": -1.1179488897323608, "best_so_far": 0.09763296693563461}
+{"call": 49192, "smiles": "Cc1[nH]ncc1C(=O)NC1CCN(c2ccc(F)cc2F)CC1", "score": -0.6314380764961243, "best_so_far": 0.09763296693563461}
+{"call": 49193, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.5357245802879333, "best_so_far": 0.09763296693563461}
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+{"call": 49205, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39607301354408264, "best_so_far": 0.09763296693563461}
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+{"call": 49209, "smiles": "Cc1[nH]ccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2F)C1", "score": -0.7987355589866638, "best_so_far": 0.09763296693563461}
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+{"call": 49221, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8175738453865051, "best_so_far": 0.09763296693563461}
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+{"call": 49223, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8078668117523193, "best_so_far": 0.09763296693563461}
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+{"call": 49261, "smiles": "N", "score": -2.5096163749694824, "best_so_far": 0.09763296693563461}
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+{"call": 49264, "smiles": "Cc1cc(C(N)=O)n[nH]1", "score": -1.9006966352462769, "best_so_far": 0.09763296693563461}
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+{"call": 49273, "smiles": "NC(=O)c1ccc(C2CCCCC2)cc1", "score": -1.6971890926361084, "best_so_far": 0.09763296693563461}
+{"call": 49274, "smiles": "Cn1ncc(NC=O)c1C1CCCCC1", "score": -1.6852079629898071, "best_so_far": 0.09763296693563461}
+{"call": 49275, "smiles": "O=CNC1CC[NH+](C2CCCCC2)CC1", "score": -1.7457449436187744, "best_so_far": 0.09763296693563461}
+{"call": 49276, "smiles": "NC(=O)c1ccccc1", "score": -1.9995487928390503, "best_so_far": 0.09763296693563461}
+{"call": 49277, "smiles": "C=O", "score": -2.4175145626068115, "best_so_far": 0.09763296693563461}
+{"call": 49278, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 49279, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 49280, "smiles": "O=CN1CCC(Cc2ccccc2)C1", "score": -1.8305000066757202, "best_so_far": 0.09763296693563461}
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+{"call": 49293, "smiles": "CC(C)(C)c1ccc(NC=O)cc1", "score": -1.8064650297164917, "best_so_far": 0.09763296693563461}
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+{"call": 49396, "smiles": "Nc1cc(NC(=O)c2ccc(C(=O)O)cc2)ccc1Cl", "score": -1.0927133560180664, "best_so_far": 0.09763296693563461}
+{"call": 49397, "smiles": "O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc[nH]1", "score": -0.6997694373130798, "best_so_far": 0.09763296693563461}
+{"call": 49398, "smiles": "O=C(NC[C@H](O)c1ccc(F)cc1)c1cnc2ccccc2c1", "score": -1.1221773624420166, "best_so_far": 0.09763296693563461}
+{"call": 49399, "smiles": "C[C@@H]1CC(=O)N(c2ccc(NC(=O)c3ccccc3)cc2)C1", "score": -1.3101333379745483, "best_so_far": 0.09763296693563461}
+{"call": 49400, "smiles": "c1ccc(C[NH+]2CCN3CC[NH+](Cc4ccccc4)CC3C2)cc1", "score": -1.4854220151901245, "best_so_far": 0.09763296693563461}
+{"call": 49401, "smiles": "CC(=O)Nc1ccc(N)cc1", "score": -1.8907395601272583, "best_so_far": 0.09763296693563461}
+{"call": 49402, "smiles": "Nc1cc(OCc2ccccc2)c(-c2ccccc2)cc1N", "score": -1.206475853919983, "best_so_far": 0.09763296693563461}
+{"call": 49403, "smiles": "Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)c(O)c1", "score": -1.141690969467163, "best_so_far": 0.09763296693563461}
+{"call": 49404, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.9944111108779907, "best_so_far": 0.09763296693563461}
+{"call": 49405, "smiles": "Cc1ccccc1N1CCN(C(=O)N[C@@H]2CCC[C@@H](C)C2)CC1", "score": -1.148281455039978, "best_so_far": 0.09763296693563461}
+{"call": 49406, "smiles": "CN1CC[NH+](C[C@H]2CCCCN2C(=O)c2ccccc2F)CC1", "score": -1.0991573333740234, "best_so_far": 0.09763296693563461}
+{"call": 49407, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.2946453094482422, "best_so_far": 0.09763296693563461}
+{"call": 49408, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1411633491516113, "best_so_far": 0.09763296693563461}
+{"call": 49409, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.227352499961853, "best_so_far": 0.09763296693563461}
+{"call": 49410, "smiles": "O=C(c1ccccc1)N1CCN(CCc2ccc(Cl)cc2)CC1", "score": -1.2588441371917725, "best_so_far": 0.09763296693563461}
+{"call": 49411, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5221371650695801, "best_so_far": 0.09763296693563461}
+{"call": 49412, "smiles": "O=C(Nc1ccccc1Cl)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9805608987808228, "best_so_far": 0.09763296693563461}
+{"call": 49413, "smiles": "COc1ccc(CNC(=O)c2cc(Br)ns2)cc1", "score": -1.2172740697860718, "best_so_far": 0.09763296693563461}
+{"call": 49414, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "score": -0.9167838096618652, "best_so_far": 0.09763296693563461}
+{"call": 49415, "smiles": "Cc1ccc(F)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1", "score": -1.1174671649932861, "best_so_far": 0.09763296693563461}
+{"call": 49416, "smiles": "O=C1CCc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc21", "score": -0.6282798647880554, "best_so_far": 0.09763296693563461}
+{"call": 49417, "smiles": "Nc1nnc2ccccc2c1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.32135066390037537, "best_so_far": 0.09763296693563461}
+{"call": 49418, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.6922025680541992, "best_so_far": 0.09763296693563461}
+{"call": 49419, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.3198728859424591, "best_so_far": 0.09763296693563461}
+{"call": 49420, "smiles": "O=C(Nc1nnc(-c2ccc(F)c(F)c2)s1)c1ccco1", "score": -0.8988633751869202, "best_so_far": 0.09763296693563461}
+{"call": 49421, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)c(Cl)c2)C1)c1cccs1", "score": -0.8919031620025635, "best_so_far": 0.09763296693563461}
+{"call": 49422, "smiles": "O=C(Nc1nnc(-c2ccc(F)c(Cl)c2)s1)c1cccs1", "score": -0.699080228805542, "best_so_far": 0.09763296693563461}
+{"call": 49423, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1)c1ccco1", "score": -0.7647392749786377, "best_so_far": 0.09763296693563461}
+{"call": 49424, "smiles": "Cc1ccc(NC(=O)c2ccccc2N)c(-c2ccccc2)c1", "score": -1.068496823310852, "best_so_far": 0.09763296693563461}
+{"call": 49425, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9593557119369507, "best_so_far": 0.09763296693563461}
+{"call": 49426, "smiles": "O=C(Nc1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)o1", "score": -1.1023675203323364, "best_so_far": 0.09763296693563461}
+{"call": 49427, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.8927332162857056, "best_so_far": 0.09763296693563461}
+{"call": 49428, "smiles": "CC(=O)Nc1cccc(Cc2nn(C)c3ccccc23)c1", "score": -1.080711841583252, "best_so_far": 0.09763296693563461}
+{"call": 49429, "smiles": "Cc1nc2cc(NCc3cccc(C(N)=O)c3)ccc2s1", "score": -0.9068156480789185, "best_so_far": 0.09763296693563461}
+{"call": 49430, "smiles": "CC(=O)NCc1cccc(-c2nc3ccc(F)cc3[nH]2)c1", "score": -0.9622687697410583, "best_so_far": 0.09763296693563461}
+{"call": 49431, "smiles": "CC(=O)Nc1cccc(C[NH+]2CCOC3(CCCC3)C2)c1", "score": -1.5910682678222656, "best_so_far": 0.09763296693563461}
+{"call": 49432, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.1845897436141968, "best_so_far": 0.09763296693563461}
+{"call": 49433, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1736537218093872, "best_so_far": 0.09763296693563461}
+{"call": 49434, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382910013198853, "best_so_far": 0.09763296693563461}
+{"call": 49435, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(Br)cc2)C1", "score": -1.0467790365219116, "best_so_far": 0.09763296693563461}
+{"call": 49436, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.0384714603424072, "best_so_far": 0.09763296693563461}
+{"call": 49437, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.1866462230682373, "best_so_far": 0.09763296693563461}
+{"call": 49438, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Br)cc2)no1", "score": -1.2389215230941772, "best_so_far": 0.09763296693563461}
+{"call": 49439, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(F)cc3[nH]2)cc1", "score": -1.1093236207962036, "best_so_far": 0.09763296693563461}
+{"call": 49440, "smiles": "O=C(N[C@H]1CCC[C@@H]1c1ccccc1)c1ccc2nn[nH]c2c1", "score": -0.925326943397522, "best_so_far": 0.09763296693563461}
+{"call": 49441, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0745806694030762, "best_so_far": 0.09763296693563461}
+{"call": 49442, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1Br", "score": -0.9825606346130371, "best_so_far": 0.09763296693563461}
+{"call": 49443, "smiles": "Cc1ccc(NC(=O)N2CCO[C@H](c3ccccc3)C2)c(Cl)c1", "score": -1.1177476644515991, "best_so_far": 0.09763296693563461}
+{"call": 49444, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1683589220046997, "best_so_far": 0.09763296693563461}
+{"call": 49445, "smiles": "O=C(CNC(=O)c1cccc(F)c1)c1ccc(F)cc1", "score": -1.442301630973816, "best_so_far": 0.09763296693563461}
+{"call": 49446, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.1558763980865479, "best_so_far": 0.09763296693563461}
+{"call": 49447, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)o1", "score": -1.4442965984344482, "best_so_far": 0.09763296693563461}
+{"call": 49448, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5438459515571594, "best_so_far": 0.09763296693563461}
+{"call": 49449, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3849107027053833, "best_so_far": 0.09763296693563461}
+{"call": 49450, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc(C)c1O", "score": -0.6585283279418945, "best_so_far": 0.09763296693563461}
+{"call": 49451, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6551029682159424, "best_so_far": 0.09763296693563461}
+{"call": 49452, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5352500081062317, "best_so_far": 0.09763296693563461}
+{"call": 49453, "smiles": "Cc1cc(F)cc(C)c1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5299241542816162, "best_so_far": 0.09763296693563461}
+{"call": 49454, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(O)cc1F", "score": -0.5494107007980347, "best_so_far": 0.09763296693563461}
+{"call": 49455, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43791303038597107, "best_so_far": 0.09763296693563461}
+{"call": 49456, "smiles": "O=C(c1ccc2[nH]c(=O)sc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.570074737071991, "best_so_far": 0.09763296693563461}
+{"call": 49457, "smiles": "CN1CCCc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc21", "score": -0.6021019220352173, "best_so_far": 0.09763296693563461}
+{"call": 49458, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.537060558795929, "best_so_far": 0.09763296693563461}
+{"call": 49459, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4410820007324219, "best_so_far": 0.09763296693563461}
+{"call": 49460, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)nc2ccccc12", "score": -0.5520905256271362, "best_so_far": 0.09763296693563461}
+{"call": 49461, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6697717308998108, "best_so_far": 0.09763296693563461}
+{"call": 49462, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3000064492225647, "best_so_far": 0.09763296693563461}
+{"call": 49463, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8367103934288025, "best_so_far": 0.09763296693563461}
+{"call": 49464, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1)c1ccn[nH]1", "score": -0.7821695804595947, "best_so_far": 0.09763296693563461}
+{"call": 49465, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)c(F)c2)C1)c1ccsn1", "score": -0.777096688747406, "best_so_far": 0.09763296693563461}
+{"call": 49466, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1)c1cccs1", "score": -0.9665675759315491, "best_so_far": 0.09763296693563461}
+{"call": 49467, "smiles": "O=C(Nc1nc(-c2ccc(F)c(Br)c2)ns1)c1ccco1", "score": -0.8002442717552185, "best_so_far": 0.09763296693563461}
+{"call": 49468, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)c(Cl)c2)C1)c1ccoc1", "score": -1.1175174713134766, "best_so_far": 0.09763296693563461}
+{"call": 49469, "smiles": "O=C(Nc1ccn(-c2ccc(Cl)c(Cl)c2)n1)c1ccco1", "score": -0.918434739112854, "best_so_far": 0.09763296693563461}
+{"call": 49470, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)c(F)c2)C1)c1ccco1", "score": -1.1936569213867188, "best_so_far": 0.09763296693563461}
+{"call": 49471, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1)c1ccco1", "score": -0.75331711769104, "best_so_far": 0.09763296693563461}
+{"call": 49472, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1)c1ccoc1", "score": -1.0131430625915527, "best_so_far": 0.09763296693563461}
+{"call": 49473, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)c(F)c2)s1)c1cccs1", "score": -0.6098071932792664, "best_so_far": 0.09763296693563461}
+{"call": 49474, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)c(F)c2)C1)c1cc[nH]c1", "score": -1.0381689071655273, "best_so_far": 0.09763296693563461}
+{"call": 49475, "smiles": "O=C(Nc1cnn(-c2ccc(Cl)c(F)c2)c1)c1cccs1", "score": -0.9788734912872314, "best_so_far": 0.09763296693563461}
+{"call": 49476, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.1905843019485474, "best_so_far": 0.09763296693563461}
+{"call": 49477, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1F", "score": -1.1816855669021606, "best_so_far": 0.09763296693563461}
+{"call": 49478, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1O", "score": -1.2335606813430786, "best_so_far": 0.09763296693563461}
+{"call": 49479, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0134799480438232, "best_so_far": 0.09763296693563461}
+{"call": 49480, "smiles": "O=C(C[NH+]1CCN(c2ccc(Br)cc2Cl)CC1)NC1CC1", "score": -0.918724536895752, "best_so_far": 0.09763296693563461}
+{"call": 49481, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCN(c2ccccc2)[C@@H](C)C1", "score": -1.0885522365570068, "best_so_far": 0.09763296693563461}
+{"call": 49482, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.385769248008728, "best_so_far": 0.09763296693563461}
+{"call": 49483, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "score": -0.9561693668365479, "best_so_far": 0.09763296693563461}
+{"call": 49484, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8289587497711182, "best_so_far": 0.09763296693563461}
+{"call": 49485, "smiles": "C[C@@H]1CN(C(=O)c2ccccc2)CCN1CCc1ccccc1", "score": -1.3704472780227661, "best_so_far": 0.09763296693563461}
+{"call": 49486, "smiles": "C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(C)C2)CCN1c1ccc(F)cc1", "score": -0.7114473581314087, "best_so_far": 0.09763296693563461}
+{"call": 49487, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2O)CC1", "score": -1.0819419622421265, "best_so_far": 0.09763296693563461}
+{"call": 49488, "smiles": "CC(C)(C)C(=O)Nc1ccc(Oc2ccccc2F)cc1", "score": -1.3273190259933472, "best_so_far": 0.09763296693563461}
+{"call": 49489, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.5079684257507324, "best_so_far": 0.09763296693563461}
+{"call": 49490, "smiles": "Oc1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1", "score": -1.3154895305633545, "best_so_far": 0.09763296693563461}
+{"call": 49491, "smiles": "Fc1ccc(CC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1919631958007812, "best_so_far": 0.09763296693563461}
+{"call": 49492, "smiles": "C[C@H]1CCCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.8221890330314636, "best_so_far": 0.09763296693563461}
+{"call": 49493, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)s1", "score": -0.9453069567680359, "best_so_far": 0.09763296693563461}
+{"call": 49494, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.8000771999359131, "best_so_far": 0.09763296693563461}
+{"call": 49495, "smiles": "O=C(c1ccc(Br)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.941694974899292, "best_so_far": 0.09763296693563461}
+{"call": 49496, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0343934297561646, "best_so_far": 0.09763296693563461}
+{"call": 49497, "smiles": "N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1", "score": -1.329939842224121, "best_so_far": 0.09763296693563461}
+{"call": 49498, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCOCC1", "score": -1.209328293800354, "best_so_far": 0.09763296693563461}
+{"call": 49499, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1", "score": -0.9807726144790649, "best_so_far": 0.09763296693563461}
+{"call": 49500, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9036403894424438, "best_so_far": 0.09763296693563461}
+{"call": 49501, "smiles": "O=C(c1ccc(Cl)cc1)N1CCO[C@@]2(CCCN(c3ccccc3)C2)C1", "score": -1.088847041130066, "best_so_far": 0.09763296693563461}
+{"call": 49502, "smiles": "COc1ccc([C@H]2CCCCN2C(=O)c2ccc(F)cc2)cc1", "score": -1.0402371883392334, "best_so_far": 0.09763296693563461}
+{"call": 49503, "smiles": "c1ccc(N2CC[NH+](Cc3nncn3-c3ccccc3)CC2)cc1", "score": -1.163102149963379, "best_so_far": 0.09763296693563461}
+{"call": 49504, "smiles": "O=C(c1cccc(Br)c1)N1CC[NH+](CCc2ccccc2)CC1", "score": -1.4005998373031616, "best_so_far": 0.09763296693563461}
+{"call": 49505, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589124321937561, "best_so_far": 0.09763296693563461}
+{"call": 49506, "smiles": "O=C(c1ccc(Nc2ccc(F)cc2F)cc1)N1CCOCC1", "score": -1.0581772327423096, "best_so_far": 0.09763296693563461}
+{"call": 49507, "smiles": "C[C@@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "score": -1.5031628608703613, "best_so_far": 0.09763296693563461}
+{"call": 49508, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.66867595911026, "best_so_far": 0.09763296693563461}
+{"call": 49509, "smiles": "O=C(NCc1cccc(F)c1)N1Cc2ccc(Cl)cc2C1", "score": -0.9556195735931396, "best_so_far": 0.09763296693563461}
+{"call": 49510, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0137848854064941, "best_so_far": 0.09763296693563461}
+{"call": 49511, "smiles": "O=C(CCc1ccc(F)cc1Br)NCc1ccc(O)cn1", "score": -1.0238738059997559, "best_so_far": 0.09763296693563461}
+{"call": 49512, "smiles": "CCc1ccccc1N1CCN(C(=O)c2cccc(O)c2)CC1", "score": -1.1027207374572754, "best_so_far": 0.09763296693563461}
+{"call": 49513, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9868885278701782, "best_so_far": 0.09763296693563461}
+{"call": 49514, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.070661187171936, "best_so_far": 0.09763296693563461}
+{"call": 49515, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Br)c1", "score": -0.9542176723480225, "best_so_far": 0.09763296693563461}
+{"call": 49516, "smiles": "COc1ccc(N2CCN(CC(O)=Nc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8137893676757812, "best_so_far": 0.09763296693563461}
+{"call": 49517, "smiles": "O=C1C[C@@H](N2CCN(c3ccccc3F)CC2)CN1c1ccc(Cl)cc1", "score": -0.5357179641723633, "best_so_far": 0.09763296693563461}
+{"call": 49518, "smiles": "O=C([C@H]1CCCS(=O)(=O)CC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0542280673980713, "best_so_far": 0.09763296693563461}
+{"call": 49519, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.028617262840271, "best_so_far": 0.09763296693563461}
+{"call": 49520, "smiles": "C[C@@H]1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)C[C@H]1C", "score": -0.6864479780197144, "best_so_far": 0.09763296693563461}
+{"call": 49521, "smiles": "Cc1cc(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H](C)C2)ccc1F", "score": -0.5163545608520508, "best_so_far": 0.09763296693563461}
+{"call": 49522, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.47723808884620667, "best_so_far": 0.09763296693563461}
+{"call": 49523, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1O", "score": -0.6093665361404419, "best_so_far": 0.09763296693563461}
+{"call": 49524, "smiles": "O=C([O-])c1csc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1", "score": -1.1130151748657227, "best_so_far": 0.09763296693563461}
+{"call": 49525, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(O)cc2)CC1", "score": -0.8883025646209717, "best_so_far": 0.09763296693563461}
+{"call": 49526, "smiles": "Cc1cc(C(=O)N2CCC(c3ccccc3)CC2)c2ccc(Cl)cc2n1", "score": -0.4710279405117035, "best_so_far": 0.09763296693563461}
+{"call": 49527, "smiles": "CN1CCCc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc21", "score": -0.5137620568275452, "best_so_far": 0.09763296693563461}
+{"call": 49528, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8887002468109131, "best_so_far": 0.09763296693563461}
+{"call": 49529, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4442192614078522, "best_so_far": 0.09763296693563461}
+{"call": 49530, "smiles": "Cc1ccc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)ccc2c1", "score": -0.8221163749694824, "best_so_far": 0.09763296693563461}
+{"call": 49531, "smiles": "Cc1cc(C)c(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)c(C)c1", "score": -0.6218163967132568, "best_so_far": 0.09763296693563461}
+{"call": 49532, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)[C@H](C)C2)cc1", "score": -1.4680219888687134, "best_so_far": 0.09763296693563461}
+{"call": 49533, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3965165615081787, "best_so_far": 0.09763296693563461}
+{"call": 49534, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5744504928588867, "best_so_far": 0.09763296693563461}
+{"call": 49535, "smiles": "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(I)cc1", "score": -1.1908037662506104, "best_so_far": 0.09763296693563461}
+{"call": 49536, "smiles": "Cc1cc(N2CCC(C(=O)N3CCCC(C)(C)C3)CC2)ccc1F", "score": -0.7802824974060059, "best_so_far": 0.09763296693563461}
+{"call": 49537, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9199816584587097, "best_so_far": 0.09763296693563461}
+{"call": 49538, "smiles": "O=C(O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.1711833477020264, "best_so_far": 0.09763296693563461}
+{"call": 49539, "smiles": "O=C(c1ccc(Cl)cn1)N1CCC(Cc2ccccc2Cl)CC1", "score": -0.759686291217804, "best_so_far": 0.09763296693563461}
+{"call": 49540, "smiles": "Cc1cc(N)ccc1CC(=O)Nc1ccc(C2CC2)cc1", "score": -1.1300488710403442, "best_so_far": 0.09763296693563461}
+{"call": 49541, "smiles": "CC(CN=C(O)CNc1ccc(C(=O)O)cc1)C1CC1", "score": -1.4589402675628662, "best_so_far": 0.09763296693563461}
+{"call": 49542, "smiles": "O=C(CCN1CC[NH+](C2CC2)CC1)Nc1ccc(F)cc1", "score": -1.3785549402236938, "best_so_far": 0.09763296693563461}
+{"call": 49543, "smiles": "C[C@@]1(c2ccccc2)CC[NH+](CC(=O)NC2CCCC2)C1", "score": -1.5680432319641113, "best_so_far": 0.09763296693563461}
+{"call": 49544, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7884087562561035, "best_so_far": 0.09763296693563461}
+{"call": 49545, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4787549674510956, "best_so_far": 0.09763296693563461}
+{"call": 49546, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4210360050201416, "best_so_far": 0.09763296693563461}
+{"call": 49547, "smiles": "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.683880090713501, "best_so_far": 0.09763296693563461}
+{"call": 49548, "smiles": "O=C(c1cc(O)c(F)cc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.5079347491264343, "best_so_far": 0.09763296693563461}
+{"call": 49549, "smiles": "CCC1CCN(C(=O)c2ccc(-c3ccc(F)cc3)nn2)CC1", "score": -0.798640787601471, "best_so_far": 0.09763296693563461}
+{"call": 49550, "smiles": "C[C@@H]([NH3+])C1CCN(C(=O)c2cccnc2-c2ccccc2)CC1", "score": -0.9566970467567444, "best_so_far": 0.09763296693563461}
+{"call": 49551, "smiles": "Cc1ccc(C(=O)N2CCC(C[S+]([O-])c3ccc(C)cc3)CC2)cc1", "score": -0.963187575340271, "best_so_far": 0.09763296693563461}
+{"call": 49552, "smiles": "Cc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@@H](C)C2)cc1Cl", "score": -0.47584235668182373, "best_so_far": 0.09763296693563461}
+{"call": 49553, "smiles": "Cc1ccc(C(=O)N2CC[NH+](C)C[C@H]2c2ccc(F)cc2)cc1F", "score": -0.5876093506813049, "best_so_far": 0.09763296693563461}
+{"call": 49554, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCC(O)(c2ccc(Cl)cc2)CC1", "score": -0.8609391450881958, "best_so_far": 0.09763296693563461}
+{"call": 49555, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.49772533774375916, "best_so_far": 0.09763296693563461}
+{"call": 49556, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5228466987609863, "best_so_far": 0.09763296693563461}
+{"call": 49557, "smiles": "O=C(c1ccc(Br)c2cccnc12)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.27579623460769653, "best_so_far": 0.09763296693563461}
+{"call": 49558, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7025306820869446, "best_so_far": 0.09763296693563461}
+{"call": 49559, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.6681820154190063, "best_so_far": 0.09763296693563461}
+{"call": 49560, "smiles": "C[C@@H]1CN(C(=O)[C@H]2CC[C@@H](c3ccc(F)cc3)[C@H](C)C2)C[C@H](C)O1", "score": -0.733177125453949, "best_so_far": 0.09763296693563461}
+{"call": 49561, "smiles": "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.3520700931549072, "best_so_far": 0.09763296693563461}
+{"call": 49562, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5981261134147644, "best_so_far": 0.09763296693563461}
+{"call": 49563, "smiles": "Cc1cc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)nc(-c2ccc(F)cc2)c1", "score": -0.7242118120193481, "best_so_far": 0.09763296693563461}
+{"call": 49564, "smiles": "CCC[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(C)cc1", "score": -0.8086532950401306, "best_so_far": 0.09763296693563461}
+{"call": 49565, "smiles": "C[C@@H](CCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.7768481969833374, "best_so_far": 0.09763296693563461}
+{"call": 49566, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2112942934036255, "best_so_far": 0.09763296693563461}
+{"call": 49567, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1947968006134033, "best_so_far": 0.09763296693563461}
+{"call": 49568, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4706607758998871, "best_so_far": 0.09763296693563461}
+{"call": 49569, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.049930214881897, "best_so_far": 0.09763296693563461}
+{"call": 49570, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6266188621520996, "best_so_far": 0.09763296693563461}
+{"call": 49571, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4660414159297943, "best_so_far": 0.09763296693563461}
+{"call": 49572, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34717199206352234, "best_so_far": 0.09763296693563461}
+{"call": 49573, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3102092444896698, "best_so_far": 0.09763296693563461}
+{"call": 49574, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.3507632911205292, "best_so_far": 0.09763296693563461}
+{"call": 49575, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3454592227935791, "best_so_far": 0.09763296693563461}
+{"call": 49576, "smiles": "Cc1nc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cc2ccccc12", "score": -0.5308264493942261, "best_so_far": 0.09763296693563461}
+{"call": 49577, "smiles": "Cc1ccc2ccc(C(=O)N3CCCC[C@@H]3c3ccc(F)cc3)cc2c1", "score": -0.6212682127952576, "best_so_far": 0.09763296693563461}
+{"call": 49578, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.5347478985786438, "best_so_far": 0.09763296693563461}
+{"call": 49579, "smiles": "Nc1c(F)cc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cc1F", "score": -0.34696924686431885, "best_so_far": 0.09763296693563461}
+{"call": 49580, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.48091235756874084, "best_so_far": 0.09763296693563461}
+{"call": 49581, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.40689560770988464, "best_so_far": 0.09763296693563461}
+{"call": 49582, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1N", "score": -0.4983810782432556, "best_so_far": 0.09763296693563461}
+{"call": 49583, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1N", "score": -0.35562923550605774, "best_so_far": 0.09763296693563461}
+{"call": 49584, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34545472264289856, "best_so_far": 0.09763296693563461}
+{"call": 49585, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4810669422149658, "best_so_far": 0.09763296693563461}
+{"call": 49586, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.44551488757133484, "best_so_far": 0.09763296693563461}
+{"call": 49587, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4174690842628479, "best_so_far": 0.09763296693563461}
+{"call": 49588, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.3444164991378784, "best_so_far": 0.09763296693563461}
+{"call": 49589, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(C)c3)CC2)cc1C", "score": -0.5352454781532288, "best_so_far": 0.09763296693563461}
+{"call": 49590, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41469934582710266, "best_so_far": 0.09763296693563461}
+{"call": 49591, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41315361857414246, "best_so_far": 0.09763296693563461}
+{"call": 49592, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.5042873620986938, "best_so_far": 0.09763296693563461}
+{"call": 49593, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3141080439090729, "best_so_far": 0.09763296693563461}
+{"call": 49594, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3461393415927887, "best_so_far": 0.09763296693563461}
+{"call": 49595, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4824030101299286, "best_so_far": 0.09763296693563461}
+{"call": 49596, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.5549024939537048, "best_so_far": 0.09763296693563461}
+{"call": 49597, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5981326699256897, "best_so_far": 0.09763296693563461}
+{"call": 49598, "smiles": "CC1CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)c(F)c1", "score": -0.5085396766662598, "best_so_far": 0.09763296693563461}
+{"call": 49599, "smiles": "CC1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.501456618309021, "best_so_far": 0.09763296693563461}
+{"call": 49600, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1O", "score": -0.5976207256317139, "best_so_far": 0.09763296693563461}
+{"call": 49601, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1Cl", "score": -0.40215909481048584, "best_so_far": 0.09763296693563461}
+{"call": 49602, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.3215489983558655, "best_so_far": 0.09763296693563461}
+{"call": 49603, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "score": -0.4077688157558441, "best_so_far": 0.09763296693563461}
+{"call": 49604, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.8810117244720459, "best_so_far": 0.09763296693563461}
+{"call": 49605, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.5583214163780212, "best_so_far": 0.09763296693563461}
+{"call": 49606, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6047852635383606, "best_so_far": 0.09763296693563461}
+{"call": 49607, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.4434046447277069, "best_so_far": 0.09763296693563461}
+{"call": 49608, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)C1", "score": -1.1358228921890259, "best_so_far": 0.09763296693563461}
+{"call": 49609, "smiles": "O=C(CCC[C@@H](O)c1ccccc1)NCc1ccc(F)cc1Cl", "score": -1.3203070163726807, "best_so_far": 0.09763296693563461}
+{"call": 49610, "smiles": "Cn1c(SCc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1", "score": -0.6636190414428711, "best_so_far": 0.09763296693563461}
+{"call": 49611, "smiles": "O=C(Cc1ccco1)Nc1ccn(-c2ccc(F)cc2)n1", "score": -1.4189553260803223, "best_so_far": 0.09763296693563461}
+{"call": 49612, "smiles": "C[C@H]1CN(C(=O)NC(C)(C)C)CCN1c1ccccc1Cl", "score": -0.8349191546440125, "best_so_far": 0.09763296693563461}
+{"call": 49613, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0540497303009033, "best_so_far": 0.09763296693563461}
+{"call": 49614, "smiles": "Cc1cc(NC(=O)C(=O)NC2CCCCC2)ccc1F", "score": -1.299755573272705, "best_so_far": 0.09763296693563461}
+{"call": 49615, "smiles": "N#Cc1cccc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)c1", "score": -1.0408368110656738, "best_so_far": 0.09763296693563461}
+{"call": 49616, "smiles": "Cc1ccccc1CC(=O)N[C@@H]1CC[NH+](C(C)C)[C@H](C)C1", "score": -1.1148184537887573, "best_so_far": 0.09763296693563461}
+{"call": 49617, "smiles": "O=C(Nc1ccc(Br)cc1)C1CCN(c2ccccc2Cl)CC1", "score": -0.7791749835014343, "best_so_far": 0.09763296693563461}
+{"call": 49618, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8781785368919373, "best_so_far": 0.09763296693563461}
+{"call": 49619, "smiles": "Cc1cc(CNC(=O)Nc2ccccc2)n(C)n1", "score": -1.5937312841415405, "best_so_far": 0.09763296693563461}
+{"call": 49620, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1286243200302124, "best_so_far": 0.09763296693563461}
+{"call": 49621, "smiles": "O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2)cc1", "score": -1.423193335533142, "best_so_far": 0.09763296693563461}
+{"call": 49622, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)Cc1ccccc1", "score": -1.4064068794250488, "best_so_far": 0.09763296693563461}
+{"call": 49623, "smiles": "CC1(C)CC[C@@H](NC(=O)c2csc(-c3ccccc3)n2)C1", "score": -1.1907762289047241, "best_so_far": 0.09763296693563461}
+{"call": 49624, "smiles": "Cc1cccnc1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9746930599212646, "best_so_far": 0.09763296693563461}
+{"call": 49625, "smiles": "Cn1cc(NC(=O)c2ccc(O)cc2)c(-c2cccs2)n1", "score": -1.106770634651184, "best_so_far": 0.09763296693563461}
+{"call": 49626, "smiles": "CCC(O)=NCc1ccc(OCC(=O)N2CCCCC2)cc1", "score": -1.5353001356124878, "best_so_far": 0.09763296693563461}
+{"call": 49627, "smiles": "O=C(CC[NH+]1CCCCC1)Nc1ccc(N2CCOCC2)cc1", "score": -1.5224815607070923, "best_so_far": 0.09763296693563461}
+{"call": 49628, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.1552369594573975, "best_so_far": 0.09763296693563461}
+{"call": 49629, "smiles": "CC(=O)Nc1ccc(NCc2ccccc2)cc1", "score": -1.7353644371032715, "best_so_far": 0.09763296693563461}
+{"call": 49630, "smiles": "CC(=O)NC[C@@H]1CCC[NH+](CC2CCCCC2)C1", "score": -1.6509215831756592, "best_so_far": 0.09763296693563461}
+{"call": 49631, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0691040754318237, "best_so_far": 0.09763296693563461}
+{"call": 49632, "smiles": "CC(C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1", "score": -1.440025806427002, "best_so_far": 0.09763296693563461}
+{"call": 49633, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9793904423713684, "best_so_far": 0.09763296693563461}
+{"call": 49634, "smiles": "O=C(N[C@H]1CCC(=O)N(c2ccccc2)C1)c1ccccc1", "score": -1.40607750415802, "best_so_far": 0.09763296693563461}
+{"call": 49635, "smiles": "Fc1ccc(CNc2ccccc2-c2ccc(Cl)cc2)cc1", "score": -1.0931252241134644, "best_so_far": 0.09763296693563461}
+{"call": 49636, "smiles": "C[C@@H](O)[C@@H]1CCCN1C(=O)C(=O)Nc1ccc(Cl)cc1", "score": -1.1976442337036133, "best_so_far": 0.09763296693563461}
+{"call": 49637, "smiles": "CC(C)[NH+]1CCCC[C@H]1C(=O)NC[C@H]1CCCO1", "score": -1.5922075510025024, "best_so_far": 0.09763296693563461}
+{"call": 49638, "smiles": "O=C(Nc1ccc(F)nc1)Nc1ccc2c(c1)CCCO2", "score": -1.2129319906234741, "best_so_far": 0.09763296693563461}
+{"call": 49639, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0926283597946167, "best_so_far": 0.09763296693563461}
+{"call": 49640, "smiles": "CC(C)C(N)C(=O)c1ccc(CNC2CCCCC2)cc1", "score": -1.3891361951828003, "best_so_far": 0.09763296693563461}
+{"call": 49641, "smiles": "O=C(CO)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1", "score": -1.2311151027679443, "best_so_far": 0.09763296693563461}
+{"call": 49642, "smiles": "Oc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.2231553792953491, "best_so_far": 0.09763296693563461}
+{"call": 49643, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.326446533203125, "best_so_far": 0.09763296693563461}
+{"call": 49644, "smiles": "O=C(C[C@H]1COc2ccccc21)N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8569769263267517, "best_so_far": 0.09763296693563461}
+{"call": 49645, "smiles": "Nc1ccc(OC2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2914763689041138, "best_so_far": 0.09763296693563461}
+{"call": 49646, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2870943546295166, "best_so_far": 0.09763296693563461}
+{"call": 49647, "smiles": "CCC(C)(C(=O)O)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.048704743385315, "best_so_far": 0.09763296693563461}
+{"call": 49648, "smiles": "Cc1cc(F)ccc1NC(=O)c1cc(N)ccc1C(C)C", "score": -0.779505729675293, "best_so_far": 0.09763296693563461}
+{"call": 49649, "smiles": "O=C(O)c1ccc(NC(=O)c2ccc(Cl)c(Br)c2)cc1", "score": -0.9750425815582275, "best_so_far": 0.09763296693563461}
+{"call": 49650, "smiles": "CC(C)(C)C1CCN(C(=O)Nc2ccc(O)cc2Br)CC1", "score": -0.8138107061386108, "best_so_far": 0.09763296693563461}
+{"call": 49651, "smiles": "CC(C)[C@H]1C[C@H](NC(=O)c2ccc3c(c2)CCN3)CCO1", "score": -1.1216970682144165, "best_so_far": 0.09763296693563461}
+{"call": 49652, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3990214467048645, "best_so_far": 0.09763296693563461}
+{"call": 49653, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1823118925094604, "best_so_far": 0.09763296693563461}
+{"call": 49654, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1", "score": -1.1711922883987427, "best_so_far": 0.09763296693563461}
+{"call": 49655, "smiles": "C[NH+]1CC[C@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)C1", "score": -1.2190070152282715, "best_so_far": 0.09763296693563461}
+{"call": 49656, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.228792667388916, "best_so_far": 0.09763296693563461}
+{"call": 49657, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccc(F)cc1)c1ccc(Br)s1", "score": -0.7975991368293762, "best_so_far": 0.09763296693563461}
+{"call": 49658, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccc(Br)cc3)[nH]n2)s1", "score": -0.9679606556892395, "best_so_far": 0.09763296693563461}
+{"call": 49659, "smiles": "Cc1ccc(NC(=O)N2CCC(N3CCCC3=O)CC2)cc1", "score": -1.1565682888031006, "best_so_far": 0.09763296693563461}
+{"call": 49660, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.2152260541915894, "best_so_far": 0.09763296693563461}
+{"call": 49661, "smiles": "O=C(Cc1ccc(Cl)cc1)NCc1ccc2nc[nH]c2c1", "score": -1.1645246744155884, "best_so_far": 0.09763296693563461}
+{"call": 49662, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)nn1", "score": -0.9765812158584595, "best_so_far": 0.09763296693563461}
+{"call": 49663, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(F)cc1", "score": -0.9588987827301025, "best_so_far": 0.09763296693563461}
+{"call": 49664, "smiles": "Cn1cc(C(=O)Nc2cc(F)ccc2-c2nn[n-]n2)cn1", "score": -0.893073320388794, "best_so_far": 0.09763296693563461}
+{"call": 49665, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.935758113861084, "best_so_far": 0.09763296693563461}
+{"call": 49666, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2[nH+]1", "score": -1.0599783658981323, "best_so_far": 0.09763296693563461}
+{"call": 49667, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3nn[n-]n3)c(F)c2)no1", "score": -0.9333266615867615, "best_so_far": 0.09763296693563461}
+{"call": 49668, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9560478925704956, "best_so_far": 0.09763296693563461}
+{"call": 49669, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1Cl", "score": -0.9689323306083679, "best_so_far": 0.09763296693563461}
+{"call": 49670, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3nc(C)sc3C2)cc1", "score": -0.6674930453300476, "best_so_far": 0.09763296693563461}
+{"call": 49671, "smiles": "O=C(Nc1cccc(Br)c1)c1ccc(N2CCCC2=O)cc1", "score": -1.1848117113113403, "best_so_far": 0.09763296693563461}
+{"call": 49672, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9385177493095398, "best_so_far": 0.09763296693563461}
+{"call": 49673, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9428216814994812, "best_so_far": 0.09763296693563461}
+{"call": 49674, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608575701713562, "best_so_far": 0.09763296693563461}
+{"call": 49675, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.213289737701416, "best_so_far": 0.09763296693563461}
+{"call": 49676, "smiles": "COc1ccc(CNC(=O)c2cc(C)[nH]n2)cc1", "score": -1.5941205024719238, "best_so_far": 0.09763296693563461}
+{"call": 49677, "smiles": "COC(=O)c1ccc(C[NH+]2CCC[C@H](C3CCOCC3)C2)cc1", "score": -1.4228417873382568, "best_so_far": 0.09763296693563461}
+{"call": 49678, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3sc(Br)cc3C2)cc1", "score": -0.7810071706771851, "best_so_far": 0.09763296693563461}
+{"call": 49679, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3nc(C)sc3C2)cc1", "score": -0.6914354562759399, "best_so_far": 0.09763296693563461}
+{"call": 49680, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(O)cc2Br)C[C@@H]1C", "score": -0.6903665065765381, "best_so_far": 0.09763296693563461}
+{"call": 49681, "smiles": "CC(C)c1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1", "score": -1.071504831314087, "best_so_far": 0.09763296693563461}
+{"call": 49682, "smiles": "CC(C)[C@@H]1CCS(=O)(=O)C1", "score": -1.9286601543426514, "best_so_far": 0.09763296693563461}
+{"call": 49683, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(C)C)c(C)c2)c(Cl)c1", "score": -0.754500150680542, "best_so_far": 0.09763296693563461}
+{"call": 49684, "smiles": "C[C@H]1C[NH2+]CCN1C(=O)Nc1ccccc1-c1ccc(Cl)cc1", "score": -1.0198931694030762, "best_so_far": 0.09763296693563461}
+{"call": 49685, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -0.972584068775177, "best_so_far": 0.09763296693563461}
+{"call": 49686, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9623713493347168, "best_so_far": 0.09763296693563461}
+{"call": 49687, "smiles": "Cc1ncsc1C(=O)N[C@@H]1CCN(c2ccc(F)cc2)C1", "score": -0.9932491779327393, "best_so_far": 0.09763296693563461}
+{"call": 49688, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "score": -0.7275751233100891, "best_so_far": 0.09763296693563461}
+{"call": 49689, "smiles": "Cc1cc(C(C)(C)C)ccc1NC(=O)c1ccc(Br)cc1", "score": -0.9270616173744202, "best_so_far": 0.09763296693563461}
+{"call": 49690, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cn1", "score": -0.6283456087112427, "best_so_far": 0.09763296693563461}
+{"call": 49691, "smiles": "CC(C)(C)[C@@H]1CN(C(=O)Nc2ccc(Br)cc2F)CCO1", "score": -0.9203746318817139, "best_so_far": 0.09763296693563461}
+{"call": 49692, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cn1", "score": -1.364261507987976, "best_so_far": 0.09763296693563461}
+{"call": 49693, "smiles": "[NH3+][C@@H](CC(=O)NCc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.4191080331802368, "best_so_far": 0.09763296693563461}
+{"call": 49694, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)nc1", "score": -1.1260794401168823, "best_so_far": 0.09763296693563461}
+{"call": 49695, "smiles": "Cc1cncc(CNC(=O)C[C@@H](C)c2ccc(Br)cc2)c1", "score": -1.3081891536712646, "best_so_far": 0.09763296693563461}
+{"call": 49696, "smiles": "Cc1ccc(C(=O)Nc2cc(F)ccc2-c2nn[n-]n2)s1", "score": -0.73920077085495, "best_so_far": 0.09763296693563461}
+{"call": 49697, "smiles": "CC(=O)Nc1cc(-c2nn[n-]n2)ccc1-c1noc(C)n1", "score": -0.7930410504341125, "best_so_far": 0.09763296693563461}
+{"call": 49698, "smiles": "Cn1cc(C(=O)Nc2cc(Cl)ccc2-c2nn[n-]n2)cn1", "score": -0.7333325147628784, "best_so_far": 0.09763296693563461}
+{"call": 49699, "smiles": "Cc1nc(C(=O)Nc2ccc(Cl)cc2-c2nn[n-]n2)cs1", "score": -0.6496044397354126, "best_so_far": 0.09763296693563461}
+{"call": 49700, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2n[nH]nc2c1", "score": -0.7097069025039673, "best_so_far": 0.09763296693563461}
+{"call": 49701, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -1.0992224216461182, "best_so_far": 0.09763296693563461}
+{"call": 49702, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9005765318870544, "best_so_far": 0.09763296693563461}
+{"call": 49703, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8488495349884033, "best_so_far": 0.09763296693563461}
+{"call": 49704, "smiles": "O=C(c1cc[nH+]c2ccc(F)cc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5473816394805908, "best_so_far": 0.09763296693563461}
+{"call": 49705, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.34624606370925903, "best_so_far": 0.09763296693563461}
+{"call": 49706, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4585267901420593, "best_so_far": 0.09763296693563461}
+{"call": 49707, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5331088304519653, "best_so_far": 0.09763296693563461}
+{"call": 49708, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(C(C)(C)C)cc1", "score": -1.0190370082855225, "best_so_far": 0.09763296693563461}
+{"call": 49709, "smiles": "Cc1nn(C(C)(C)C)cc1C(=O)Nc1ccc(Br)cc1F", "score": -0.4495769143104553, "best_so_far": 0.09763296693563461}
+{"call": 49710, "smiles": "Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(I)c1", "score": -0.8999468684196472, "best_so_far": 0.09763296693563461}
+{"call": 49711, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2N)cc1", "score": -0.8359634876251221, "best_so_far": 0.09763296693563461}
+{"call": 49712, "smiles": "Cc1ccc(C(=O)Nc2cc(F)ccc2-c2nn[n-]n2)o1", "score": -0.9099896550178528, "best_so_far": 0.09763296693563461}
+{"call": 49713, "smiles": "Cc1ccc(-c2nn[n-]n2)c(NC(=O)c2cnn(C)c2)c1", "score": -0.96531742811203, "best_so_far": 0.09763296693563461}
+{"call": 49714, "smiles": "Cc1ncc(C(=O)Nc2ccc(F)cc2-c2nn[n-]n2)s1", "score": -0.6983557343482971, "best_so_far": 0.09763296693563461}
+{"call": 49715, "smiles": "Cn1cc(C(=O)Nc2ccc(Cl)cc2-c2nn[n-]n2)cn1", "score": -0.8292887210845947, "best_so_far": 0.09763296693563461}
+{"call": 49716, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(O)cc2Cl)C[C@H]1C", "score": -0.8077182769775391, "best_so_far": 0.09763296693563461}
+{"call": 49717, "smiles": "CC(C)c1ccc(F)c(NC(=O)N2C[C@@H](C)O[C@H](C)C2)c1", "score": -0.9669570922851562, "best_so_far": 0.09763296693563461}
+{"call": 49718, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2Cl)C[C@H]1C", "score": -0.5788006782531738, "best_so_far": 0.09763296693563461}
+{"call": 49719, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2F)C[C@@H]1C", "score": -0.591818630695343, "best_so_far": 0.09763296693563461}
+{"call": 49720, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3[nH]c(C)nc3C2)cc1", "score": -0.7727550864219666, "best_so_far": 0.09763296693563461}
+{"call": 49721, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3sc(C)nc3C2)cc1", "score": -0.6621398329734802, "best_so_far": 0.09763296693563461}
+{"call": 49722, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3nc(C)sc3C2)cc1", "score": -0.6846270561218262, "best_so_far": 0.09763296693563461}
+{"call": 49723, "smiles": "COC(=O)c1ccc(C(=O)N2CCc3sc(C)nc3C2)cc1", "score": -0.7578662037849426, "best_so_far": 0.09763296693563461}
+{"call": 49724, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2s1", "score": -0.8567417860031128, "best_so_far": 0.09763296693563461}
+{"call": 49725, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccncc2o1", "score": -0.9288055300712585, "best_so_far": 0.09763296693563461}
+{"call": 49726, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nc[nH]c2c1", "score": -0.9407755136489868, "best_so_far": 0.09763296693563461}
+{"call": 49727, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.835709810256958, "best_so_far": 0.09763296693563461}
+{"call": 49728, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCOC[C@@H]1C(C)(C)C", "score": -0.9105036854743958, "best_so_far": 0.09763296693563461}
+{"call": 49729, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(Br)cc2F)cn1", "score": -0.6837509274482727, "best_so_far": 0.09763296693563461}
+{"call": 49730, "smiles": "CC(C)(C)[NH+]1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "score": -0.6447840332984924, "best_so_far": 0.09763296693563461}
+{"call": 49731, "smiles": "Cc1cc(Cl)ccc1NC(=O)C1CC[NH+](C(C)(C)C)CC1", "score": -0.817162036895752, "best_so_far": 0.09763296693563461}
+{"call": 49732, "smiles": "Cc1ccc(C(=O)Nc2cc(F)ccc2-c2nn[n-]n2)o1", "score": -0.9215549230575562, "best_so_far": 0.09763296693563461}
+{"call": 49733, "smiles": "Cn1cc(C(=O)Nc2cc(F)ccc2-c2nn[n-]n2)cn1", "score": -0.8871682286262512, "best_so_far": 0.09763296693563461}
+{"call": 49734, "smiles": "Cc1nc(C(=O)Nc2cc(Cl)ccc2-c2nn[n-]n2)cs1", "score": -0.5368889570236206, "best_so_far": 0.09763296693563461}
+{"call": 49735, "smiles": "Cc1ccc(C(=O)Nc2ccc(F)cc2-c2nn[n-]n2)s1", "score": -0.7380226850509644, "best_so_far": 0.09763296693563461}
+{"call": 49736, "smiles": "C[C@H]1CC[C@@H](NC(=O)[C@@H]2CCN(c3ccc(Br)cc3)C2)C1", "score": -1.0035489797592163, "best_so_far": 0.09763296693563461}
+{"call": 49737, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)n[nH]2)cc1", "score": -1.0688601732254028, "best_so_far": 0.09763296693563461}
+{"call": 49738, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "score": -1.008776307106018, "best_so_far": 0.09763296693563461}
+{"call": 49739, "smiles": "Cc1ccc(CNc2nc(Br)ccc2C2CCCCC2)cc1", "score": -0.8971532583236694, "best_so_far": 0.09763296693563461}
+{"call": 49740, "smiles": "CS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)nc1", "score": -1.0879307985305786, "best_so_far": 0.09763296693563461}
+{"call": 49741, "smiles": "O=C(c1cccc(F)c1)N1CCC(C(O)=NCc2ccccc2)CC1", "score": -1.0736374855041504, "best_so_far": 0.09763296693563461}
+{"call": 49742, "smiles": "c1ccc(-c2nc(-c3ccc(CN4CCOCC4)cc3)no2)cc1", "score": -1.2700001001358032, "best_so_far": 0.09763296693563461}
+{"call": 49743, "smiles": "O=C(c1cc(Cl)no1)N1CCN(C(=O)C2CCCCC2)CC1", "score": -0.8852176070213318, "best_so_far": 0.09763296693563461}
+{"call": 49744, "smiles": "COC(=O)CCCC(=O)NC1CCN(C(=O)C(C)C)CC1", "score": -1.459611415863037, "best_so_far": 0.09763296693563461}
+{"call": 49745, "smiles": "C[C@](O)(CNC(=O)Cc1ccccc1)c1ccc(F)cc1", "score": -1.61478853225708, "best_so_far": 0.09763296693563461}
+{"call": 49746, "smiles": "Cn1cc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)cn1", "score": -1.0942072868347168, "best_so_far": 0.09763296693563461}
+{"call": 49747, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3369290828704834, "best_so_far": 0.09763296693563461}
+{"call": 49748, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2929507493972778, "best_so_far": 0.09763296693563461}
+{"call": 49749, "smiles": "O=C(c1ccccc1)N1CCC(C(O)c2ccc(Cl)cc2)CC1", "score": -1.193753719329834, "best_so_far": 0.09763296693563461}
+{"call": 49750, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.16073739528656, "best_so_far": 0.09763296693563461}
+{"call": 49751, "smiles": "O=C(C[NH+]1CCc2sccc2C1)NCc1ccc(Cl)cc1", "score": -1.1235679388046265, "best_so_far": 0.09763296693563461}
+{"call": 49752, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.2974611520767212, "best_so_far": 0.09763296693563461}
+{"call": 49753, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2857062816619873, "best_so_far": 0.09763296693563461}
+{"call": 49754, "smiles": "Nc1ccc(CNC(=O)Cn2ccc3ccccc32)cc1", "score": -1.3770637512207031, "best_so_far": 0.09763296693563461}
+{"call": 49755, "smiles": "Cc1nc(NCc2ccccc2)cc(-c2ccc(F)cc2)n1", "score": -0.9952405691146851, "best_so_far": 0.09763296693563461}
+{"call": 49756, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1", "score": -0.9390735030174255, "best_so_far": 0.09763296693563461}
+{"call": 49757, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.5719492435455322, "best_so_far": 0.09763296693563461}
+{"call": 49758, "smiles": "O=C(Nc1ccc(N2CCCOCC2)cc1)c1ccc(Cl)cc1", "score": -1.2820525169372559, "best_so_far": 0.09763296693563461}
+{"call": 49759, "smiles": "O=C(Nc1ncccc1Cl)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.866521954536438, "best_so_far": 0.09763296693563461}
+{"call": 49760, "smiles": "Cc1ncc(NCc2ccc(Cl)cc2)c(-c2ccccc2)n1", "score": -0.9049240946769714, "best_so_far": 0.09763296693563461}
+{"call": 49761, "smiles": "CC1(C)C[C@@H]([NH2+]Cc2ccc(-c3ccccc3)cc2)CCO1", "score": -1.5425416231155396, "best_so_far": 0.09763296693563461}
+{"call": 49762, "smiles": "CCCCc1ccc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.24856436252594, "best_so_far": 0.09763296693563461}
+{"call": 49763, "smiles": "Cc1cc(C(=O)Nc2ccc(N3CCCC3)cc2)oc1C", "score": -1.2345741987228394, "best_so_far": 0.09763296693563461}
+{"call": 49764, "smiles": "[NH3+][C@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0243982076644897, "best_so_far": 0.09763296693563461}
+{"call": 49765, "smiles": "c1ccc(N2CC[NH+](C[C@H]3CCCN3c3ccccc3)CC2)cc1", "score": -1.3591570854187012, "best_so_far": 0.09763296693563461}
+{"call": 49766, "smiles": "O=C1CCN(C(=O)c2ccccc2)C[C@@H]1Cc1ccccc1", "score": -1.4481840133666992, "best_so_far": 0.09763296693563461}
+{"call": 49767, "smiles": "Cc1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1", "score": -1.281081199645996, "best_so_far": 0.09763296693563461}
+{"call": 49768, "smiles": "O=C(Nc1ccccc1Cl)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9862158298492432, "best_so_far": 0.09763296693563461}
+{"call": 49769, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1440902948379517, "best_so_far": 0.09763296693563461}
+{"call": 49770, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(c2ccccc2F)C1", "score": -0.9115923643112183, "best_so_far": 0.09763296693563461}
+{"call": 49771, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCCN(CC(=O)O)C2)cc1", "score": -1.4965834617614746, "best_so_far": 0.09763296693563461}
+{"call": 49772, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCCC[C@@H]1[NH+]1CCOCC1", "score": -0.9678052663803101, "best_so_far": 0.09763296693563461}
+{"call": 49773, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.6900182962417603, "best_so_far": 0.09763296693563461}
+{"call": 49774, "smiles": "Cc1cccc([C@H]2CCC[C@H]2NC(=O)c2cc(C)on2)c1", "score": -1.1666468381881714, "best_so_far": 0.09763296693563461}
+{"call": 49775, "smiles": "CC1CCN(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)s2)CC1", "score": -0.8216005563735962, "best_so_far": 0.09763296693563461}
+{"call": 49776, "smiles": "Fc1ccc(-c2ccc(CNC3CCCCC3)cc2)cc1F", "score": -1.008658766746521, "best_so_far": 0.09763296693563461}
+{"call": 49777, "smiles": "Oc1nc2ccccc2nc1-c1ccc(CNC2CCCC2)cc1", "score": -0.8217421174049377, "best_so_far": 0.09763296693563461}
+{"call": 49778, "smiles": "CN1CCCCC1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.00736403465271, "best_so_far": 0.09763296693563461}
+{"call": 49779, "smiles": "Cc1cc(NCc2ccc(N3CCCCC3)nc2)ccc1F", "score": -1.0622996091842651, "best_so_far": 0.09763296693563461}
+{"call": 49780, "smiles": "Nc1ccc(CC(=O)NCc2cn3ccccc3[nH+]2)cc1", "score": -1.4300457239151, "best_so_far": 0.09763296693563461}
+{"call": 49781, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0726101398468018, "best_so_far": 0.09763296693563461}
+{"call": 49782, "smiles": "Fc1ccc(-c2cc(NCc3ccc(Br)cc3)ncn2)cc1", "score": -0.9150151014328003, "best_so_far": 0.09763296693563461}
+{"call": 49783, "smiles": "CC1(C)CN(Cc2cccc(Oc3ccccc3)c2)CCO1", "score": -1.5772587060928345, "best_so_far": 0.09763296693563461}
+{"call": 49784, "smiles": "Cc1ccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ncccc12", "score": -0.5339818596839905, "best_so_far": 0.09763296693563461}
+{"call": 49785, "smiles": "C[C@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(F)(F)F", "score": -0.6843545436859131, "best_so_far": 0.09763296693563461}
+{"call": 49786, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.43872591853141785, "best_so_far": 0.09763296693563461}
+{"call": 49787, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.0307772159576416, "best_so_far": 0.09763296693563461}
+{"call": 49788, "smiles": "Cc1cc(NC(=O)C[NH+]2CCCC2)n(-c2ccccc2)n1", "score": -1.5458838939666748, "best_so_far": 0.09763296693563461}
+{"call": 49789, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCOC[C@H]1c1ccccc1", "score": -0.9992948174476624, "best_so_far": 0.09763296693563461}
+{"call": 49790, "smiles": "O=C(N[C@@H]1CC12CCOCC2)c1ccc(-c2ccccc2)nc1", "score": -1.3306803703308105, "best_so_far": 0.09763296693563461}
+{"call": 49791, "smiles": "c1ccc(Cc2nc(-c3ccccc3-c3ccccc3)no2)cc1", "score": -1.2077598571777344, "best_so_far": 0.09763296693563461}
+{"call": 49792, "smiles": "Cc1ccc([C@@H]2OCC[C@@H]2NC(=O)c2cc(C)[nH]n2)cc1", "score": -1.1787701845169067, "best_so_far": 0.09763296693563461}
+{"call": 49793, "smiles": "Cc1ccc(C(=O)NCC(O)Cc2ccc(Cl)cc2)cc1", "score": -1.5179811716079712, "best_so_far": 0.09763296693563461}
+{"call": 49794, "smiles": "O=C(NCc1ccc(Br)cc1F)N1CCOC2(CCC2)C1", "score": -1.1732228994369507, "best_so_far": 0.09763296693563461}
+{"call": 49795, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0955665111541748, "best_so_far": 0.09763296693563461}
+{"call": 49796, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F", "score": -0.7479157447814941, "best_so_far": 0.09763296693563461}
+{"call": 49797, "smiles": "O=C(O)c1ccc(NC(=O)c2ccc(Br)c(F)c2)cc1", "score": -1.045755386352539, "best_so_far": 0.09763296693563461}
+{"call": 49798, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.42866051197052, "best_so_far": 0.09763296693563461}
+{"call": 49799, "smiles": "NS(=O)(=O)n1ccc(C[NH+]2CCN(c3ccc(Br)cc3)CC2)c1", "score": -1.0732686519622803, "best_so_far": 0.09763296693563461}
+{"call": 49800, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1381436586380005, "best_so_far": 0.09763296693563461}
+{"call": 49801, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4881916046142578, "best_so_far": 0.09763296693563461}
+{"call": 49802, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4cc(Cl)ccc34)CC2)cc1", "score": -0.6507998704910278, "best_so_far": 0.09763296693563461}
+{"call": 49803, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(O)cc4)CC3)cc2n1", "score": -0.6363107562065125, "best_so_far": 0.09763296693563461}
+{"call": 49804, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.7329453229904175, "best_so_far": 0.09763296693563461}
+{"call": 49805, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.5251039862632751, "best_so_far": 0.09763296693563461}
+{"call": 49806, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(Cl)cc2)c2ccccc2n1", "score": -0.35586217045783997, "best_so_far": 0.09763296693563461}
+{"call": 49807, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9489080905914307, "best_so_far": 0.09763296693563461}
+{"call": 49808, "smiles": "O=C(c1ccccc1)N1CCN(c2ccc(S(=O)(=O)[O+])cc2)CC1", "score": -1.3442572355270386, "best_so_far": 0.09763296693563461}
+{"call": 49809, "smiles": "Cc1cc(N)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1278409957885742, "best_so_far": 0.09763296693563461}
+{"call": 49810, "smiles": "CC(O)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.8678633570671082, "best_so_far": 0.09763296693563461}
+{"call": 49811, "smiles": "CC(C)(c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.3126955032348633, "best_so_far": 0.09763296693563461}
+{"call": 49812, "smiles": "O=C(c1ccc(Br)nc1)N1CCC(Oc2ccccc2Cl)CC1", "score": -0.9236140251159668, "best_so_far": 0.09763296693563461}
+{"call": 49813, "smiles": "CC(C)[NH+]1CCOC[C@@H]1C(=O)N1CCC(c2ccccc2)CC1", "score": -1.156470537185669, "best_so_far": 0.09763296693563461}
+{"call": 49814, "smiles": "O=C(c1ccccc1Cl)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0093424320220947, "best_so_far": 0.09763296693563461}
+{"call": 49815, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(O)cc2)CC1", "score": -0.5595640540122986, "best_so_far": 0.09763296693563461}
+{"call": 49816, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1Cl", "score": -0.7309526801109314, "best_so_far": 0.09763296693563461}
+{"call": 49817, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.806259274482727, "best_so_far": 0.09763296693563461}
+{"call": 49818, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8735596537590027, "best_so_far": 0.09763296693563461}
+{"call": 49819, "smiles": "Cc1ccc(CC(=O)N2CCN(C(=O)[C@@H](C)C(C)C)CC2)cc1", "score": -0.9677769541740417, "best_so_far": 0.09763296693563461}
+{"call": 49820, "smiles": "CC1CCN(C(=O)N[C@H]2CCCO[C@@H]2c2ccccc2F)CC1", "score": -1.1479946374893188, "best_so_far": 0.09763296693563461}
+{"call": 49821, "smiles": "CC(=O)c1cc(C)ccc1F", "score": -1.7902222871780396, "best_so_far": 0.09763296693563461}
+{"call": 49822, "smiles": "CC1CCN(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)CC1", "score": -1.282078504562378, "best_so_far": 0.09763296693563461}
+{"call": 49823, "smiles": "O=C(NCc1ccc(Cl)cn1)N1CCCC2(CCCC2)C1", "score": -1.2372876405715942, "best_so_far": 0.09763296693563461}
+{"call": 49824, "smiles": "Nc1ccc(CN2CCN(C(=O)CCC3CCCC3)CC2)cc1", "score": -1.3259918689727783, "best_so_far": 0.09763296693563461}
+{"call": 49825, "smiles": "c1cc(CN2CCCC2)ccc1CNC1CCCC1", "score": -1.6359422206878662, "best_so_far": 0.09763296693563461}
+{"call": 49826, "smiles": "O=C(C1CCCC1)N1CC[C@@](O)(Cc2ccc(F)cc2)C1", "score": -1.486437439918518, "best_so_far": 0.09763296693563461}
+{"call": 49827, "smiles": "Cc1ccc(C[C@H]2CN(C(=O)C3CCCC3)C[C@H]2O)cc1", "score": -1.3429489135742188, "best_so_far": 0.09763296693563461}
+{"call": 49828, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(c2ccccc2F)C1", "score": -0.9084508419036865, "best_so_far": 0.09763296693563461}
+{"call": 49829, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1ccc2n[nH]nc2c1", "score": -1.0196939706802368, "best_so_far": 0.09763296693563461}
+{"call": 49830, "smiles": "O=C(Nc1cc(Cl)ccc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.8958312273025513, "best_so_far": 0.09763296693563461}
+{"call": 49831, "smiles": "O=C(Nc1ccc(F)cc1O)[C@H]1CCCN(c2ccccc2)C1", "score": -1.0894536972045898, "best_so_far": 0.09763296693563461}
+{"call": 49832, "smiles": "O=CN1CCCC[C@H]1c1ccc(F)cc1", "score": -1.6630754470825195, "best_so_far": 0.09763296693563461}
+{"call": 49833, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.5318313241004944, "best_so_far": 0.09763296693563461}
+{"call": 49834, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.38384050130844116, "best_so_far": 0.09763296693563461}
+{"call": 49835, "smiles": "Cc1ccc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)c2ncccc12", "score": -0.542564868927002, "best_so_far": 0.09763296693563461}
+{"call": 49836, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.4260203540325165, "best_so_far": 0.09763296693563461}
+{"call": 49837, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "score": -0.5890432596206665, "best_so_far": 0.09763296693563461}
+{"call": 49838, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6727069616317749, "best_so_far": 0.09763296693563461}
+{"call": 49839, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3481685519218445, "best_so_far": 0.09763296693563461}
+{"call": 49840, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.7742635011672974, "best_so_far": 0.09763296693563461}
+{"call": 49841, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.43259814381599426, "best_so_far": 0.09763296693563461}
+{"call": 49842, "smiles": "Cc1ccc2cc(C(=O)N3CCCC[C@H]3c3ccc(F)cc3)ccc2c1", "score": -0.6345565319061279, "best_so_far": 0.09763296693563461}
+{"call": 49843, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.5287233591079712, "best_so_far": 0.09763296693563461}
+{"call": 49844, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4522043764591217, "best_so_far": 0.09763296693563461}
+{"call": 49845, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc(C)c4cccnc34)CC2)cc1", "score": -0.6144388318061829, "best_so_far": 0.09763296693563461}
+{"call": 49846, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.37788596749305725, "best_so_far": 0.09763296693563461}
+{"call": 49847, "smiles": "O=C(c1cccc2nc(O)ccc12)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.453289657831192, "best_so_far": 0.09763296693563461}
+{"call": 49848, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5281716585159302, "best_so_far": 0.09763296693563461}
+{"call": 49849, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5899069309234619, "best_so_far": 0.09763296693563461}
+{"call": 49850, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5553597807884216, "best_so_far": 0.09763296693563461}
+{"call": 49851, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5901979207992554, "best_so_far": 0.09763296693563461}
+{"call": 49852, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5197908282279968, "best_so_far": 0.09763296693563461}
+{"call": 49853, "smiles": "Cc1cnc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.4174855053424835, "best_so_far": 0.09763296693563461}
+{"call": 49854, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5233842730522156, "best_so_far": 0.09763296693563461}
+{"call": 49855, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49580204486846924, "best_so_far": 0.09763296693563461}
+{"call": 49856, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6969406604766846, "best_so_far": 0.09763296693563461}
+{"call": 49857, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352253198623657, "best_so_far": 0.09763296693563461}
+{"call": 49858, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1", "score": -0.7607396245002747, "best_so_far": 0.09763296693563461}
+{"call": 49859, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8993828892707825, "best_so_far": 0.09763296693563461}
+{"call": 49860, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.6983754634857178, "best_so_far": 0.09763296693563461}
+{"call": 49861, "smiles": "Cc1ccc2nc(C(=O)N3CCCC[C@@H]3c3ccc(F)cc3)ccc2c1", "score": -0.5920097231864929, "best_so_far": 0.09763296693563461}
+{"call": 49862, "smiles": "Cc1ccc([C@@H]2CCCCN2C(=O)c2ccc3c(c2)OCCCO3)cc1", "score": -0.8538662195205688, "best_so_far": 0.09763296693563461}
+{"call": 49863, "smiles": "[NH3+]c1cnc2ccc(C(=O)N3CCCC[C@H]3c3ccc(F)cc3)cc2n1", "score": -0.4804733693599701, "best_so_far": 0.09763296693563461}
+{"call": 49864, "smiles": "O=C(O)C1CCCC(CNCC2CCCCC2)C1", "score": -1.6860454082489014, "best_so_far": 0.09763296693563461}
+{"call": 49865, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)C1CCCCCC1", "score": -1.086888313293457, "best_so_far": 0.09763296693563461}
+{"call": 49866, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3561251163482666, "best_so_far": 0.09763296693563461}
+{"call": 49867, "smiles": "Nc1cc(F)ccc1C(=O)NCc1ccc2c(c1)CCC2", "score": -1.0276292562484741, "best_so_far": 0.09763296693563461}
+{"call": 49868, "smiles": "CN1CCN(c2ccc(CNc3ccc(N)cc3)cc2)CC1", "score": -1.2805274724960327, "best_so_far": 0.09763296693563461}
+{"call": 49869, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(Cl)cc2)cc1", "score": -1.3081022500991821, "best_so_far": 0.09763296693563461}
+{"call": 49870, "smiles": "CC1(C)C[C@H](C[NH+]2CCN(Cc3ccccc3)CC2)CCO1", "score": -1.5659903287887573, "best_so_far": 0.09763296693563461}
+{"call": 49871, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.0006707906723022, "best_so_far": 0.09763296693563461}
+{"call": 49872, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCS(=O)(=O)CC1", "score": -1.5248634815216064, "best_so_far": 0.09763296693563461}
+{"call": 49873, "smiles": "Cc1cccc(C(=O)CNC(=O)c2cc3ccccc3s2)c1", "score": -1.0851160287857056, "best_so_far": 0.09763296693563461}
+{"call": 49874, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)[nH]n3)n2)cc1", "score": -1.0756049156188965, "best_so_far": 0.09763296693563461}
+{"call": 49875, "smiles": "Cc1nc2cc(C(=O)NC[C@H]3CCC[NH+](C)C3)ccc2o1", "score": -1.0948922634124756, "best_so_far": 0.09763296693563461}
+{"call": 49876, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.111471176147461, "best_so_far": 0.09763296693563461}
+{"call": 49877, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Br)cc1", "score": -0.8406655788421631, "best_so_far": 0.09763296693563461}
+{"call": 49878, "smiles": "CC1CCC([NH+]2CCC([NH2+]Cc3ccc(F)cc3)CC2)CC1", "score": -1.1593579053878784, "best_so_far": 0.09763296693563461}
+{"call": 49879, "smiles": "Cn1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n1", "score": -1.2683943510055542, "best_so_far": 0.09763296693563461}
+{"call": 49880, "smiles": "Cc1cc2ccc(C(=O)NCC3CC[NH+](C)CC3)cc2o1", "score": -1.2075568437576294, "best_so_far": 0.09763296693563461}
+{"call": 49881, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9708825945854187, "best_so_far": 0.09763296693563461}
+{"call": 49882, "smiles": "Clc1ccc(CNc2cc(-c3ccccc3)nc(Cl)n2)cc1", "score": -0.8177140951156616, "best_so_far": 0.09763296693563461}
+{"call": 49883, "smiles": "CCCCC(=O)Nc1ccc(N2CCC(C(=O)O)CC2)cc1", "score": -1.511515736579895, "best_so_far": 0.09763296693563461}
+{"call": 49884, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2826933860778809, "best_so_far": 0.09763296693563461}
+{"call": 49885, "smiles": "CC1CCN(C(=O)CNC(=O)Cc2ccccc2)CC1", "score": -1.5769779682159424, "best_so_far": 0.09763296693563461}
+{"call": 49886, "smiles": "Cc1ccccc1C(=O)N1CCC[C@@H](C[NH+]2CCC(C)CC2)C1", "score": -1.1028103828430176, "best_so_far": 0.09763296693563461}
+{"call": 49887, "smiles": "O=C(C1CCC(c2ccc(F)cc2)CC1)N1CCC2(CC[NH2+]CC2)CC1", "score": -0.9430080652236938, "best_so_far": 0.09763296693563461}
+{"call": 49888, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cc1", "score": -1.1562799215316772, "best_so_far": 0.09763296693563461}
+{"call": 49889, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.2019689083099365, "best_so_far": 0.09763296693563461}
+{"call": 49890, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.101642370223999, "best_so_far": 0.09763296693563461}
+{"call": 49891, "smiles": "O=C(NCc1ccc(Br)cn1)NC1CCCCC1", "score": -1.5124094486236572, "best_so_far": 0.09763296693563461}
+{"call": 49892, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -0.9736233949661255, "best_so_far": 0.09763296693563461}
+{"call": 49893, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.3594181537628174, "best_so_far": 0.09763296693563461}
+{"call": 49894, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0423225164413452, "best_so_far": 0.09763296693563461}
+{"call": 49895, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700135231018066, "best_so_far": 0.09763296693563461}
+{"call": 49896, "smiles": "Cc1ccc(NC2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4723737239837646, "best_so_far": 0.09763296693563461}
+{"call": 49897, "smiles": "Cc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.2775754928588867, "best_so_far": 0.09763296693563461}
+{"call": 49898, "smiles": "Cc1ccc2cc(C(=O)NCc3cccc(F)c3)sc2c1", "score": -1.1054474115371704, "best_so_far": 0.09763296693563461}
+{"call": 49899, "smiles": "O=C(COCc1ccc(F)cc1)Nc1ccc(F)c(Cl)c1", "score": -1.160887360572815, "best_so_far": 0.09763296693563461}
+{"call": 49900, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(Br)cc2)C[C@@H]1C", "score": -1.0934239625930786, "best_so_far": 0.09763296693563461}
+{"call": 49901, "smiles": "C[C@H]1CCN(C(=O)NC[C@@H](O)c2ccc(F)cc2)C[C@@H]1C", "score": -1.0912445783615112, "best_so_far": 0.09763296693563461}
+{"call": 49902, "smiles": "[NH3+][C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)C1CCCCC1", "score": -1.4984346628189087, "best_so_far": 0.09763296693563461}
+{"call": 49903, "smiles": "CC1(C)CCC[NH+](CCC(=O)NCc2ccc(Br)cc2)C1", "score": -1.4540977478027344, "best_so_far": 0.09763296693563461}
+{"call": 49904, "smiles": "Cc1ccc(CC(=O)N[C@@H]2CCOC3(CCCCC3)C2(C)C)cc1", "score": -1.335689902305603, "best_so_far": 0.09763296693563461}
+{"call": 49905, "smiles": "Cc1ncoc1C(=O)N1CCC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.032958745956421, "best_so_far": 0.09763296693563461}
+{"call": 49906, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)[C@@H](C)C2)ccc1F", "score": -0.5058007836341858, "best_so_far": 0.09763296693563461}
+{"call": 49907, "smiles": "C[C@@H]1CN(c2cccc(F)c2)CCN1C(=O)Cc1ccc(F)cc1", "score": -0.8203715085983276, "best_so_far": 0.09763296693563461}
+{"call": 49908, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0395492315292358, "best_so_far": 0.09763296693563461}
+{"call": 49909, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "score": -1.3400970697402954, "best_so_far": 0.09763296693563461}
+{"call": 49910, "smiles": "O=C(N[C@H]1CCCC[S+]1[O-])c1ccc(C(F)(F)F)cc1", "score": -1.0576776266098022, "best_so_far": 0.09763296693563461}
+{"call": 49911, "smiles": "O=C(NC1CC(F)(F)C1)c1ccc(-c2ccccc2)cc1", "score": -1.275001049041748, "best_so_far": 0.09763296693563461}
+{"call": 49912, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1785964965820312, "best_so_far": 0.09763296693563461}
+{"call": 49913, "smiles": "O=C(Cc1ccccc1)N1CCN(c2ncc(Cl)c3ccccc23)CC1", "score": -0.6871327757835388, "best_so_far": 0.09763296693563461}
+{"call": 49914, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1433316469192505, "best_so_far": 0.09763296693563461}
+{"call": 49915, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3329068720340729, "best_so_far": 0.09763296693563461}
+{"call": 49916, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0395547151565552, "best_so_far": 0.09763296693563461}
+{"call": 49917, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1O", "score": -0.8993456959724426, "best_so_far": 0.09763296693563461}
+{"call": 49918, "smiles": "O=C(Nc1cccc(N2CCOCC2)c1)c1ccc(F)cc1Cl", "score": -0.9687979817390442, "best_so_far": 0.09763296693563461}
+{"call": 49919, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.3037607669830322, "best_so_far": 0.09763296693563461}
+{"call": 49920, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.0516685247421265, "best_so_far": 0.09763296693563461}
+{"call": 49921, "smiles": "Cc1cc(I)ccc1C(=O)Nc1ccc(N2CCOCC2)nc1", "score": -0.993471086025238, "best_so_far": 0.09763296693563461}
+{"call": 49922, "smiles": "Cc1nn(C)cc1C(=O)NCc1ccc2c(c1)CCCC2", "score": -0.9033781886100769, "best_so_far": 0.09763296693563461}
+{"call": 49923, "smiles": "Cc1cc(O)ccc1CNC(=O)CCc1ccc(Br)cc1", "score": -1.2081362009048462, "best_so_far": 0.09763296693563461}
+{"call": 49924, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1253055334091187, "best_so_far": 0.09763296693563461}
+{"call": 49925, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n1", "score": -1.0154894590377808, "best_so_far": 0.09763296693563461}
+{"call": 49926, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1F", "score": -0.8341314196586609, "best_so_far": 0.09763296693563461}
+{"call": 49927, "smiles": "Cc1cnc(NC(=O)c2csc(-c3ccc(F)cc3)n2)s1", "score": -0.7234308123588562, "best_so_far": 0.09763296693563461}
+{"call": 49928, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.625230073928833, "best_so_far": 0.09763296693563461}
+{"call": 49929, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7633199691772461, "best_so_far": 0.09763296693563461}
+{"call": 49930, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -0.9857509136199951, "best_so_far": 0.09763296693563461}
+{"call": 49931, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.827161431312561, "best_so_far": 0.09763296693563461}
+{"call": 49932, "smiles": "O=C(C1CCN(c2ccc(Cl)cc2)CC1)N1CCOC2(CCCCC2)C1", "score": -1.0509573221206665, "best_so_far": 0.09763296693563461}
+{"call": 49933, "smiles": "O=C(c1ccc(-c2ccc(Cl)cc2)nn1)N1CCCC2(CCCCC2)C1", "score": -0.6386857628822327, "best_so_far": 0.09763296693563461}
+{"call": 49934, "smiles": "O=C(c1ccccn1)N1CCCN(Cc2ccc(Cl)cc2)CC1", "score": -1.1416974067687988, "best_so_far": 0.09763296693563461}
+{"call": 49935, "smiles": "O=C(c1n[nH]c2ccc(Cl)cc12)N1CCCC(c2ccc(Cl)cc2)CC1", "score": -0.26285320520401, "best_so_far": 0.09763296693563461}
+{"call": 49936, "smiles": "O=C(Cc1ccccc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -1.4092192649841309, "best_so_far": 0.09763296693563461}
+{"call": 49937, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Br)c(Cl)c2)CC1", "score": -0.5759406685829163, "best_so_far": 0.09763296693563461}
+{"call": 49938, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1", "score": -0.9368378520011902, "best_so_far": 0.09763296693563461}
+{"call": 49939, "smiles": "O=C(Cc1ccccc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.344215750694275, "best_so_far": 0.09763296693563461}
+{"call": 49940, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)o1", "score": -1.2335785627365112, "best_so_far": 0.09763296693563461}
+{"call": 49941, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)[nH]1", "score": -1.224730134010315, "best_so_far": 0.09763296693563461}
+{"call": 49942, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "score": -0.7893253564834595, "best_so_far": 0.09763296693563461}
+{"call": 49943, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "score": -0.9663476943969727, "best_so_far": 0.09763296693563461}
+{"call": 49944, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(F)cc3)[C@@H](C)C2)ccc1Cl", "score": -0.5009775161743164, "best_so_far": 0.09763296693563461}
+{"call": 49945, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(N)c2)CCN1c1ccc(F)cc1", "score": -0.5249367356300354, "best_so_far": 0.09763296693563461}
+{"call": 49946, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.502528190612793, "best_so_far": 0.09763296693563461}
+{"call": 49947, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@H](C)C2)cc1F", "score": -0.5488132238388062, "best_so_far": 0.09763296693563461}
+{"call": 49948, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCC[C@@H](C3(O)CCCCC3)C2)cc1", "score": -1.444013237953186, "best_so_far": 0.09763296693563461}
+{"call": 49949, "smiles": "O=C(N[C@@H]1CC12CCC2)c1ccoc1-c1ccc(F)cc1", "score": -1.2616702318191528, "best_so_far": 0.09763296693563461}
+{"call": 49950, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0799747705459595, "best_so_far": 0.09763296693563461}
+{"call": 49951, "smiles": "C[C@@H]1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9596512913703918, "best_so_far": 0.09763296693563461}
+{"call": 49952, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.059828758239746, "best_so_far": 0.09763296693563461}
+{"call": 49953, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9655243754386902, "best_so_far": 0.09763296693563461}
+{"call": 49954, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCN(c2ccccc2)CC1", "score": -1.017874002456665, "best_so_far": 0.09763296693563461}
+{"call": 49955, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0184556245803833, "best_so_far": 0.09763296693563461}
+{"call": 49956, "smiles": "Nc1ccc(C(=O)NCc2ccc3c(c2)CCCC3)nn1", "score": -0.9498468041419983, "best_so_far": 0.09763296693563461}
+{"call": 49957, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)CCCC3)nn1", "score": -0.9955388903617859, "best_so_far": 0.09763296693563461}
+{"call": 49958, "smiles": "C[C@H]1CCC[C@H](C(=O)NCc2ccc3c(c2)CCCC3)C1", "score": -1.1497105360031128, "best_so_far": 0.09763296693563461}
+{"call": 49959, "smiles": "Cc1[nH]ccc1CC(=O)NCc1ccc2c(c1)CCCC2", "score": -1.213151454925537, "best_so_far": 0.09763296693563461}
+{"call": 49960, "smiles": "O=C(c1cc2cc(F)ccc2o1)N1CCCC(c2ccc(Cl)cc2)CC1", "score": -0.6948307156562805, "best_so_far": 0.09763296693563461}
+{"call": 49961, "smiles": "O=C(c1cc2ccc(F)cc2[nH]1)N1CCCC(c2ccc(Cl)cc2)CC1", "score": -0.4960584342479706, "best_so_far": 0.09763296693563461}
+{"call": 49962, "smiles": "Cn1cc(C(=O)N2CCCC(c3ccc(Cl)cc3)CC2)c2ccccc21", "score": -0.5343620777130127, "best_so_far": 0.09763296693563461}
+{"call": 49963, "smiles": "Cn1cc(C(=O)N2CCCC(c3ccc(Cl)cc3)CC2)c2ccccc21", "score": -0.5580011010169983, "best_so_far": 0.09763296693563461}
+{"call": 49964, "smiles": "C[C@H]1CN(c2ccc(F)c(F)c2)CCN1C(=O)c1ccc(F)cc1", "score": -0.5085570216178894, "best_so_far": 0.09763296693563461}
+{"call": 49965, "smiles": "C[C@H]1CN(c2ccc(Cl)c(F)c2)CCN1C(=O)c1ccc(F)cc1", "score": -0.433427631855011, "best_so_far": 0.09763296693563461}
+{"call": 49966, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(F)cc3)[C@@H](C)C2)nc(C)n1", "score": -0.3709675967693329, "best_so_far": 0.09763296693563461}
+{"call": 49967, "smiles": "C[C@H]1CN(c2ccc(F)c(F)c2)CCN1C(=O)c1ccc(F)cc1", "score": -0.463485449552536, "best_so_far": 0.09763296693563461}
+{"call": 49968, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)ccc1Cl", "score": -0.5890060067176819, "best_so_far": 0.09763296693563461}
+{"call": 49969, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5105904936790466, "best_so_far": 0.09763296693563461}
+{"call": 49970, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)cc1C", "score": -0.602886438369751, "best_so_far": 0.09763296693563461}
+{"call": 49971, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.480057954788208, "best_so_far": 0.09763296693563461}
+{"call": 49972, "smiles": "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(F)cc1", "score": -0.32478067278862, "best_so_far": 0.09763296693563461}
+{"call": 49973, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)cc1O", "score": -0.6920082569122314, "best_so_far": 0.09763296693563461}
+{"call": 49974, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)ccc1F", "score": -0.5773650407791138, "best_so_far": 0.09763296693563461}
+{"call": 49975, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5073210597038269, "best_so_far": 0.09763296693563461}
+{"call": 49976, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)cc1F", "score": -0.565910279750824, "best_so_far": 0.09763296693563461}
+{"call": 49977, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.47066831588745117, "best_so_far": 0.09763296693563461}
+{"call": 49978, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.4952946901321411, "best_so_far": 0.09763296693563461}
+{"call": 49979, "smiles": "C[C@H]1CN(C(=O)c2ccc(Cl)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.4374820590019226, "best_so_far": 0.09763296693563461}
+{"call": 49980, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.9460044503211975, "best_so_far": 0.09763296693563461}
+{"call": 49981, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1", "score": -0.6677778959274292, "best_so_far": 0.09763296693563461}
+{"call": 49982, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(N)cc3)CC2)cc1C", "score": -0.8897444605827332, "best_so_far": 0.09763296693563461}
+{"call": 49983, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8993909955024719, "best_so_far": 0.09763296693563461}
+{"call": 49984, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39139053225517273, "best_so_far": 0.09763296693563461}
+{"call": 49985, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084803342819214, "best_so_far": 0.09763296693563461}
+{"call": 49986, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46518561244010925, "best_so_far": 0.09763296693563461}
+{"call": 49987, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584710896015167, "best_so_far": 0.09763296693563461}
+{"call": 49988, "smiles": "O=C(C1CCN(c2ccc(Cl)cc2)CC1)N1CCCC2(CCCCC2)C1", "score": -0.8396977186203003, "best_so_far": 0.09763296693563461}
+{"call": 49989, "smiles": "O=C(C1CCN(c2ccc(Cl)cc2)CC1)N1CCCC2(CCCCC2)C1", "score": -0.846086323261261, "best_so_far": 0.09763296693563461}
+{"call": 49990, "smiles": "O=C(C1CCN(c2ccc(Cl)cc2)CC1)N1CCCC2(CCCCC2)C1", "score": -0.8436603546142578, "best_so_far": 0.09763296693563461}
+{"call": 49991, "smiles": "O=C(C1CCN(c2ccc(Cl)cc2)CC1)N1CCCC2(CCCCC2)C1", "score": -0.8536279797554016, "best_so_far": 0.09763296693563461}
+{"call": 49992, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "score": -0.7551606893539429, "best_so_far": 0.09763296693563461}
+{"call": 49993, "smiles": "C[C@H]1CN(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.4984947443008423, "best_so_far": 0.09763296693563461}
+{"call": 49994, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.1987061500549316, "best_so_far": 0.09763296693563461}
+{"call": 49995, "smiles": "CC1(C(=O)N[C@@H]2CCN(C3CCCCC3)C2=O)CCCCC1", "score": -1.2023038864135742, "best_so_far": 0.09763296693563461}
+{"call": 49996, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.1280524730682373, "best_so_far": 0.09763296693563461}
+{"call": 49997, "smiles": "Oc1ccc(COc2cccc(-c3ccc(Br)cc3)c2)cc1", "score": -1.2888273000717163, "best_so_far": 0.09763296693563461}
+{"call": 49998, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](CC(C)(C)O)CC2)cc1", "score": -1.5289121866226196, "best_so_far": 0.09763296693563461}
+{"call": 49999, "smiles": "O=C(Nc1ccccc1Cl)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8948749899864197, "best_so_far": 0.09763296693563461}
+{"call": 50000, "smiles": "CC1(O)CC[C@H](NC(=O)c2ccc(-n3cccn3)cc2)C1", "score": -1.4947129487991333, "best_so_far": 0.09763296693563461}
+{"call": 50001, "smiles": "CCC(C)C(=O)NCc1ccc(-n2nc(C)cc2C)cc1", "score": -1.1605134010314941, "best_so_far": 0.09763296693563461}
+{"call": 50002, "smiles": "C[C@@H]1CCCC[NH+]1CCCC(=O)Nc1ccccc1C(=O)[O-]", "score": -1.3848191499710083, "best_so_far": 0.09763296693563461}
+{"call": 50003, "smiles": "Cc1ccc(CNS(=O)(=O)c2ccc(C)c(F)c2)cc1C", "score": -1.058406949043274, "best_so_far": 0.09763296693563461}
+{"call": 50004, "smiles": "O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(F)cc2s1", "score": -0.7945104837417603, "best_so_far": 0.09763296693563461}
+{"call": 50005, "smiles": "N#Cc1ccc(CN2CCN(Cc3ccccc3)CC2)c(N)c1", "score": -1.3881947994232178, "best_so_far": 0.09763296693563461}
+{"call": 50006, "smiles": "O=C(c1ccc2oc(=O)ccc2c1)N1CCC[C@@H]1c1ccc(F)cc1", "score": -0.7291533946990967, "best_so_far": 0.09763296693563461}
+{"call": 50007, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ncccc1Cl", "score": -0.7872477173805237, "best_so_far": 0.09763296693563461}
+{"call": 50008, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)[C@H]1C[C@H]1C1CCOCC1", "score": -1.2303591966629028, "best_so_far": 0.09763296693563461}
+{"call": 50009, "smiles": "Nc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1", "score": -1.331020474433899, "best_so_far": 0.09763296693563461}
+{"call": 50010, "smiles": "C[C@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@H](C)O1", "score": -1.5053369998931885, "best_so_far": 0.09763296693563461}
+{"call": 50011, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "score": -1.1490106582641602, "best_so_far": 0.09763296693563461}
+{"call": 50012, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9761940836906433, "best_so_far": 0.09763296693563461}
+{"call": 50013, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3cccnc3N)CC2)cc1", "score": -1.1278791427612305, "best_so_far": 0.09763296693563461}
+{"call": 50014, "smiles": "O=C(N[C@@H]1CCC[C@@H](F)C1)C1CCN(c2ccccc2F)CC1", "score": -0.8273472785949707, "best_so_far": 0.09763296693563461}
+{"call": 50015, "smiles": "CNc1ccc(CNC(=O)c2cnn(C)c2)cc1", "score": -1.6382297277450562, "best_so_far": 0.09763296693563461}
+{"call": 50016, "smiles": "Cc1ccc(COC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.3516584634780884, "best_so_far": 0.09763296693563461}
+{"call": 50017, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3C)CC2)cc1", "score": -1.124223232269287, "best_so_far": 0.09763296693563461}
+{"call": 50018, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0756624937057495, "best_so_far": 0.09763296693563461}
+{"call": 50019, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.8954649567604065, "best_so_far": 0.09763296693563461}
+{"call": 50020, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Cl)cc2)CC1", "score": -0.9977853298187256, "best_so_far": 0.09763296693563461}
+{"call": 50021, "smiles": "C[C@@H]1CN(C(O)=NCCc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -0.9674266576766968, "best_so_far": 0.09763296693563461}
+{"call": 50022, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9159196615219116, "best_so_far": 0.09763296693563461}
+{"call": 50023, "smiles": "COc1ccc(CC(=O)NCc2cccs2)cc1", "score": -1.6906973123550415, "best_so_far": 0.09763296693563461}
+{"call": 50024, "smiles": "O=C(c1cc(F)ccc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.28735968470573425, "best_so_far": 0.09763296693563461}
+{"call": 50025, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.2871052324771881, "best_so_far": 0.09763296693563461}
+{"call": 50026, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.137591004371643, "best_so_far": 0.09763296693563461}
+{"call": 50027, "smiles": "Cc1ccc(-c2nc3c(o2)CCN(C(=O)c2ccc(F)cc2O)C3)cc1", "score": -0.5515228509902954, "best_so_far": 0.09763296693563461}
+{"call": 50028, "smiles": "Cc1ccc(CC2CCN(C(=O)c3csc(C)n3)CC2)s1", "score": -0.8191878199577332, "best_so_far": 0.09763296693563461}
+{"call": 50029, "smiles": "Cc1ccc(C(=O)NC2CCN(c3nnc(C)s3)CC2)o1", "score": -0.8969434499740601, "best_so_far": 0.09763296693563461}
+{"call": 50030, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1cc(-c2ccccc2)ns1", "score": -0.8853063583374023, "best_so_far": 0.09763296693563461}
+{"call": 50031, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "score": -1.0474088191986084, "best_so_far": 0.09763296693563461}
+{"call": 50032, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@H]1CCCN(c2ccccc2)C1", "score": -0.8861425518989563, "best_so_far": 0.09763296693563461}
+{"call": 50033, "smiles": "Nc1ccc([C@@H]2CCCN(C(=O)Nc3ccccc3Cl)C2)cc1", "score": -0.9054198265075684, "best_so_far": 0.09763296693563461}
+{"call": 50034, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9699016809463501, "best_so_far": 0.09763296693563461}
+{"call": 50035, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.142135739326477, "best_so_far": 0.09763296693563461}
+{"call": 50036, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1cccc(O)c1)CC2", "score": -0.8532453179359436, "best_so_far": 0.09763296693563461}
+{"call": 50037, "smiles": "Cc1ccc(CNC(=O)N2CCc3oc(C)nc3C2)cc1", "score": -1.07021164894104, "best_so_far": 0.09763296693563461}
+{"call": 50038, "smiles": "Cc1cc(CNC(=O)c2ccc3nccn3c2)ccc1Br", "score": -0.9969913363456726, "best_so_far": 0.09763296693563461}
+{"call": 50039, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Br)cc1", "score": -1.2154791355133057, "best_so_far": 0.09763296693563461}
+{"call": 50040, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)n1", "score": -1.004507303237915, "best_so_far": 0.09763296693563461}
+{"call": 50041, "smiles": "Cc1cc(N)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.05769681930542, "best_so_far": 0.09763296693563461}
+{"call": 50042, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.07000732421875, "best_so_far": 0.09763296693563461}
+{"call": 50043, "smiles": "C[C@@H]1CCCN(c2ccc(NC(=O)C3CCOCC3)c(Br)c2)C1", "score": -0.9329676032066345, "best_so_far": 0.09763296693563461}
+{"call": 50044, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9183290004730225, "best_so_far": 0.09763296693563461}
+{"call": 50045, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](C(=O)[O-])C2)cc1Cl", "score": -1.1000080108642578, "best_so_far": 0.09763296693563461}
+{"call": 50046, "smiles": "Cc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9618669152259827, "best_so_far": 0.09763296693563461}
+{"call": 50047, "smiles": "Cc1nnc(NC(=O)[C@H]2CCCN(C(=O)C(C)C)C2)s1", "score": -0.7946515083312988, "best_so_far": 0.09763296693563461}
+{"call": 50048, "smiles": "N#Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1", "score": -1.34623384475708, "best_so_far": 0.09763296693563461}
+{"call": 50049, "smiles": "Cn1cc(C(=O)N2CCC[C@@H]2Cc2ccc(Cl)cc2)cn1", "score": -1.1215471029281616, "best_so_far": 0.09763296693563461}
+{"call": 50050, "smiles": "O=C(Nc1ccc(C2CCCC2)cc1)c1cc2ccccc2[nH]1", "score": -1.1413307189941406, "best_so_far": 0.09763296693563461}
+{"call": 50051, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2Cc2cccc(O)c2)on1", "score": -1.2741786241531372, "best_so_far": 0.09763296693563461}
+{"call": 50052, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.2338857650756836, "best_so_far": 0.09763296693563461}
+{"call": 50053, "smiles": "Nc1c(F)cccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1146061420440674, "best_so_far": 0.09763296693563461}
+{"call": 50054, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.1196626424789429, "best_so_far": 0.09763296693563461}
+{"call": 50055, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0157582759857178, "best_so_far": 0.09763296693563461}
+{"call": 50056, "smiles": "CC1CN(C(=O)c2ccc(F)cc2F)CC1(O)c1ccc(Cl)cc1", "score": -0.6003939509391785, "best_so_far": 0.09763296693563461}
+{"call": 50057, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCc2oc(-c3ccc(F)cc3)nc2C1", "score": -0.1877809464931488, "best_so_far": 0.09763296693563461}
+{"call": 50058, "smiles": "O=C(c1ccc(F)cc1O)N1CCc2oc(-c3ccc(Cl)cc3)nc2C1", "score": -0.3379248380661011, "best_so_far": 0.09763296693563461}
+{"call": 50059, "smiles": "Cc1ccc(C)c(C(=O)N2CCc3oc(-c4ccc(F)cc4)nc3C2)c1", "score": -0.42060592770576477, "best_so_far": 0.09763296693563461}
+{"call": 50060, "smiles": "O=C(c1cc(Br)ccc1O)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.29487961530685425, "best_so_far": 0.09763296693563461}
+{"call": 50061, "smiles": "C[C@@H]1CN(C(=O)c2cc3ccccc3n2C)[C@@H](c2ccc(F)cc2)CO1", "score": -0.5836421251296997, "best_so_far": 0.09763296693563461}
+{"call": 50062, "smiles": "Cc1ccc(F)c(C(=O)N2CCc3oc(-c4ccc(F)cc4)nc3C2)c1", "score": -0.3576538562774658, "best_so_far": 0.09763296693563461}
+{"call": 50063, "smiles": "Cc1ccc(F)c(C(=O)N2CCc3nc(-c4ccc(F)cc4)oc3C2)c1", "score": -0.307943195104599, "best_so_far": 0.09763296693563461}
+{"call": 50064, "smiles": "Cc1cc(N)ccc1C(=O)N1CCc2nc(-c3ccc(F)cc3)nn2C1", "score": -0.18053777515888214, "best_so_far": 0.09763296693563461}
+{"call": 50065, "smiles": "Cc1cc(F)ccc1C(=O)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.30968424677848816, "best_so_far": 0.09763296693563461}
+{"call": 50066, "smiles": "Cc1ccc(-c2nc3c(o2)CN(C(=O)c2ccc(F)cc2F)CC3)cc1", "score": -0.43526238203048706, "best_so_far": 0.09763296693563461}
+{"call": 50067, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)sc2C1", "score": -0.014690358191728592, "best_so_far": 0.09763296693563461}
+{"call": 50068, "smiles": "Cc1ccc(C(=O)N2CCC[C@H](NC(=O)C(C)C)C2)s1", "score": -1.1701874732971191, "best_so_far": 0.09763296693563461}
+{"call": 50069, "smiles": "CC1(C)CC(NC(=O)N2CCC[C@H](C(C)(C)O)C2)C1", "score": -1.5066766738891602, "best_so_far": 0.09763296693563461}
+{"call": 50070, "smiles": "O=C([O-])[C@H]1CCCN(C(=O)Nc2ccc(F)c(F)c2)C1", "score": -1.014894723892212, "best_so_far": 0.09763296693563461}
+{"call": 50071, "smiles": "O=C(Nc1ccc(O)cc1)N1CCC[C@H](CC(F)(F)F)C1", "score": -1.1853055953979492, "best_so_far": 0.09763296693563461}
+{"call": 50072, "smiles": "Cc1nc(CC2CCN(C(=O)c3ccc(C)s3)CC2)no1", "score": -0.9477378726005554, "best_so_far": 0.09763296693563461}
+{"call": 50073, "smiles": "Cc1nc(C(=O)N2CCC(Cc3ccc(C)s3)CC2)co1", "score": -1.062721610069275, "best_so_far": 0.09763296693563461}
+{"call": 50074, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3noc(C)n3)CC2)o1", "score": -1.1398473978042603, "best_so_far": 0.09763296693563461}
+{"call": 50075, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3nnc(C)s3)CC2)o1", "score": -0.8867531418800354, "best_so_far": 0.09763296693563461}
+{"call": 50076, "smiles": "Cc1nc2cc(C(=O)NCc3cccc(Cl)c3)ccc2o1", "score": -1.0196232795715332, "best_so_far": 0.09763296693563461}
+{"call": 50077, "smiles": "O=C(NCc1cccc(F)c1)c1cc2ccc(Cl)cc2s1", "score": -0.8628059029579163, "best_so_far": 0.09763296693563461}
+{"call": 50078, "smiles": "Cc1cccc(C(=O)NCc2ccc3nc(C)[nH]c3c2)c1", "score": -1.1248531341552734, "best_so_far": 0.09763296693563461}
+{"call": 50079, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)c1", "score": -1.0185493230819702, "best_so_far": 0.09763296693563461}
+{"call": 50080, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n1", "score": -1.1276350021362305, "best_so_far": 0.09763296693563461}
+{"call": 50081, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Br)cc2)no1", "score": -1.1270471811294556, "best_so_far": 0.09763296693563461}
+{"call": 50082, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.1231368780136108, "best_so_far": 0.09763296693563461}
+{"call": 50083, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)no1", "score": -1.090185284614563, "best_so_far": 0.09763296693563461}
+{"call": 50084, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.8953566551208496, "best_so_far": 0.09763296693563461}
+{"call": 50085, "smiles": "O=C(N[C@@H]1CCC[C@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.8777530789375305, "best_so_far": 0.09763296693563461}
+{"call": 50086, "smiles": "O=C1C[C@H](NC(=O)[C@@H]2CCCN(c3ccccc3)C2)CCN1", "score": -1.3107351064682007, "best_so_far": 0.09763296693563461}
+{"call": 50087, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.938587486743927, "best_so_far": 0.09763296693563461}
+{"call": 50088, "smiles": "Cc1ccc(C(=O)N2CCc3oc(-c4ccc(F)cc4)nc3C2)c(C)c1", "score": -0.38955920934677124, "best_so_far": 0.09763296693563461}
+{"call": 50089, "smiles": "Cc1ccc(C(=O)N2CCc3oc(-c4ccc(F)cc4)nc3C2)c(C)n1", "score": -0.31637006998062134, "best_so_far": 0.09763296693563461}
+{"call": 50090, "smiles": "Cc1cc(F)ccc1C(=O)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.3500218689441681, "best_so_far": 0.09763296693563461}
+{"call": 50091, "smiles": "Cc1cc(F)ccc1C(=O)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.34079214930534363, "best_so_far": 0.09763296693563461}
+{"call": 50092, "smiles": "Cc1ccc(-c2nc3c(o2)CN(C(=O)c2ccc(F)cc2O)CC3)cc1", "score": -0.47815534472465515, "best_so_far": 0.09763296693563461}
+{"call": 50093, "smiles": "Cc1ccc(-c2nc3c(o2)CN(C(=O)c2ccc(F)cc2Br)CC3)cc1", "score": -0.256897896528244, "best_so_far": 0.09763296693563461}
+{"call": 50094, "smiles": "Cc1cc(F)ccc1C(=O)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.4352666139602661, "best_so_far": 0.09763296693563461}
+{"call": 50095, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCc2oc(-c3ccc(F)cc3)nc2C1", "score": -0.188612163066864, "best_so_far": 0.09763296693563461}
+{"call": 50096, "smiles": "Cc1ccc(-c2nc3c(o2)CN(C(=O)c2ccc(F)cc2F)CC3)cc1", "score": -0.3597770035266876, "best_so_far": 0.09763296693563461}
+{"call": 50097, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.2840716540813446, "best_so_far": 0.09763296693563461}
+{"call": 50098, "smiles": "Cc1ccc(-c2nc3c(o2)CN(C(=O)c2ccc(F)cc2C)CC3)cc1", "score": -0.42426955699920654, "best_so_far": 0.09763296693563461}
+{"call": 50099, "smiles": "O=C(c1ccc(Cl)cc1O)N1CCc2oc(-c3ccc(F)cc3)nc2C1", "score": -0.33827346563339233, "best_so_far": 0.09763296693563461}
+{"call": 50100, "smiles": "O=C(c1cc(O)ccc1F)N1CCn2nc(-c3ccc(F)cc3)nc2C1", "score": -0.20851364731788635, "best_so_far": 0.09763296693563461}
+{"call": 50101, "smiles": "Cc1ccc(C)c(C(=O)N2CCc3nc(-c4ccc(F)cc4)sc3C2)c1", "score": -0.14825499057769775, "best_so_far": 0.09763296693563461}
+{"call": 50102, "smiles": "Cc1ccc(C)c(C(=O)N2CCc3oc(-c4ccc(F)cc4)nc3C2)c1", "score": -0.4177822172641754, "best_so_far": 0.09763296693563461}
+{"call": 50103, "smiles": "Cc1ccc(F)c(C(=O)N2CCn3nc(-c4ccc(F)cc4)nc3C2)c1", "score": -0.17459218204021454, "best_so_far": 0.09763296693563461}
+{"call": 50104, "smiles": "Cc1ccc(F)c(C(=O)N2CCc3nc(-c4ccc(O)cc4)oc3C2)c1", "score": -0.47623077034950256, "best_so_far": 0.09763296693563461}
+{"call": 50105, "smiles": "O=C(c1cc(F)ccc1F)N1CCc2nc(-c3ccc(F)cc3)nn2C1", "score": -0.07147925347089767, "best_so_far": 0.09763296693563461}
+{"call": 50106, "smiles": "Cc1ccc(C)c(C(=O)N2CCc3nc(-c4ccc(F)cc4)oc3C2)c1", "score": -0.5036155581474304, "best_so_far": 0.09763296693563461}
+{"call": 50107, "smiles": "O=C(c1cc(F)ccc1F)N1CCc2nc(-c3ccc(F)cc3)sc2C1", "score": -0.018022669479250908, "best_so_far": 0.09763296693563461}
+{"call": 50108, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(F)cc4)oc3C2)c(C)c1", "score": -0.4236367642879486, "best_so_far": 0.09763296693563461}
+{"call": 50109, "smiles": "O=C(c1ccc(O)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.4070699214935303, "best_so_far": 0.09763296693563461}
+{"call": 50110, "smiles": "Cc1ccc(-c2nc3c(o2)CN(C(=O)c2ccc(F)cc2F)CC3)cc1", "score": -0.36204537749290466, "best_so_far": 0.09763296693563461}
+{"call": 50111, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2[nH]c(-c3ccc(F)cc3)nc2C1", "score": -0.09970535337924957, "best_so_far": 0.09763296693563461}
+{"call": 50112, "smiles": "N#C[C@@H]1CN(C(=O)c2ccc(Br)cc2Cl)CC[C@H]1c1ccc(F)cc1", "score": -0.2239549458026886, "best_so_far": 0.09763296693563461}
+{"call": 50113, "smiles": "N#C[C@@H]1CN(C(=O)c2ccc(F)cc2Br)CC[C@@H]1c1ccc(F)cc1", "score": -0.29202112555503845, "best_so_far": 0.09763296693563461}
+{"call": 50114, "smiles": "O=C(c1ccc(F)cc1F)N1CCc2nc(-c3ccc(F)cc3)oc2C1", "score": -0.28709250688552856, "best_so_far": 0.09763296693563461}
+{"call": 50115, "smiles": "O=C(c1ccc(F)cc1F)N1CCn2nc(-c3ccc(F)cc3)nc2C1", "score": -0.07530232518911362, "best_so_far": 0.09763296693563461}
+{"call": 50116, "smiles": "Cc1ccc(C)c(C(=O)N2CCc3nc(-c4ccc(F)cc4)oc3C2)c1", "score": -0.42486557364463806, "best_so_far": 0.09763296693563461}
+{"call": 50117, "smiles": "O=C(c1cc(F)ccc1F)N1CCc2cn(-c3ccc(F)cc3)nc2C1", "score": -0.20274129509925842, "best_so_far": 0.09763296693563461}
+{"call": 50118, "smiles": "Cc1ccc(C)c(C(=O)N2CCc3nc(-c4ccc(F)cc4)sc3C2)c1", "score": -0.17047375440597534, "best_so_far": 0.09763296693563461}
+{"call": 50119, "smiles": "Cc1ccc(F)c(C(=O)N2CCc3[nH]c(-c4ccc(F)cc4)nc3C2)c1", "score": -0.17448289692401886, "best_so_far": 0.09763296693563461}
+{"call": 50120, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.3896082639694214, "best_so_far": 0.09763296693563461}
+{"call": 50121, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9973662495613098, "best_so_far": 0.09763296693563461}
+{"call": 50122, "smiles": "O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1cocn1", "score": -1.2092788219451904, "best_so_far": 0.09763296693563461}
+{"call": 50123, "smiles": "C[NH+]1CCC[C@H](CNC(=O)N2CCC3(CCCC3)CC2)C1", "score": -1.522451400756836, "best_so_far": 0.09763296693563461}
+{"call": 50124, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)c(F)c2)c(Cl)c1", "score": -0.815845251083374, "best_so_far": 0.09763296693563461}
+{"call": 50125, "smiles": "CCc1ccc(C(=O)NC[C@H]2CC[NH+](C)C2)cc1", "score": -1.6102761030197144, "best_so_far": 0.09763296693563461}
+{"call": 50126, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.9688253402709961, "best_so_far": 0.09763296693563461}
+{"call": 50127, "smiles": "C[NH+]1CCC([NH2+]C[C@@H]2CCCC[C@H]2c2ccc(Br)cc2)CC1", "score": -1.0265977382659912, "best_so_far": 0.09763296693563461}
+{"call": 50128, "smiles": "Cc1cccc(C(=O)N2CC[NH+](CCc3ccccc3)CC2)c1", "score": -1.446920394897461, "best_so_far": 0.09763296693563461}
+{"call": 50129, "smiles": "C[NH+]1CC[C@@H](CNC(=O)c2ccc3cc(Br)ccc3n2)C1", "score": -0.9370862245559692, "best_so_far": 0.09763296693563461}
+{"call": 50130, "smiles": "Cc1ccc(CNC(=O)C[NH+]2CCc3ccccc3C2)s1", "score": -1.2533824443817139, "best_so_far": 0.09763296693563461}
+{"call": 50131, "smiles": "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "score": -1.2960822582244873, "best_so_far": 0.09763296693563461}
+{"call": 50132, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Br)nc3)CC2)cc1", "score": -1.0088614225387573, "best_so_far": 0.09763296693563461}
+{"call": 50133, "smiles": "Cc1ccc(COc2ccc(N3CCN(C)CC3)cc2)cc1", "score": -1.4285874366760254, "best_so_far": 0.09763296693563461}
+{"call": 50134, "smiles": "O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8500818610191345, "best_so_far": 0.09763296693563461}
+{"call": 50135, "smiles": "O=C1C[C@]2(CCN1)CC[NH+](C1CCN(C(=O)c3ccccc3)CC1)C2", "score": -1.108208417892456, "best_so_far": 0.09763296693563461}
+{"call": 50136, "smiles": "Cc1ccc(NC(=O)Nc2ccc3nc(C)oc3c2)nn1", "score": -0.9771338105201721, "best_so_far": 0.09763296693563461}
+{"call": 50137, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccccc2F)CC1", "score": -0.4167621433734894, "best_so_far": 0.09763296693563461}
+{"call": 50138, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1CC1CCCCC1", "score": -1.169006586074829, "best_so_far": 0.09763296693563461}
+{"call": 50139, "smiles": "O=C(c1ncccc1Cl)N1CCC(Oc2ccc(Br)cc2)CC1", "score": -0.8239771127700806, "best_so_far": 0.09763296693563461}
+{"call": 50140, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3N)CC2)cc1", "score": -1.0435210466384888, "best_so_far": 0.09763296693563461}
+{"call": 50141, "smiles": "Cn1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)n1", "score": -1.1119444370269775, "best_so_far": 0.09763296693563461}
+{"call": 50142, "smiles": "c1ccc(CN2CC[C@@H]3OCCC[C@]3(Cc3ccccc3)C2)cc1", "score": -1.4996999502182007, "best_so_far": 0.09763296693563461}
+{"call": 50143, "smiles": "CC(C)(O)CC(=O)NC[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -1.5488477945327759, "best_so_far": 0.09763296693563461}
+{"call": 50144, "smiles": "CNC(=O)c1ccccc1", "score": -1.9662729501724243, "best_so_far": 0.09763296693563461}
+{"call": 50145, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.1745930910110474, "best_so_far": 0.09763296693563461}
+{"call": 50146, "smiles": "O=C(c1ccc(Br)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1668404340744019, "best_so_far": 0.09763296693563461}
+{"call": 50147, "smiles": "Fc1ccc(CN2CCCC[C@H]2Cc2ccccc2)cc1F", "score": -1.2489744424819946, "best_so_far": 0.09763296693563461}
+{"call": 50148, "smiles": "CCc1ccc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.1219555139541626, "best_so_far": 0.09763296693563461}
+{"call": 50149, "smiles": "N#Cc1cc(Cl)ccc1CN1CCN(Cc2ccccc2)CC1", "score": -1.1279854774475098, "best_so_far": 0.09763296693563461}
+{"call": 50150, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ncccc2Cl)CC1", "score": -0.9346884489059448, "best_so_far": 0.09763296693563461}
+{"call": 50151, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(F)cc3)nn2)cc1", "score": -1.0592302083969116, "best_so_far": 0.09763296693563461}
+{"call": 50152, "smiles": "O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1", "score": -0.6290509700775146, "best_so_far": 0.09763296693563461}
+{"call": 50153, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccccc2F)CC1", "score": -1.0396770238876343, "best_so_far": 0.09763296693563461}
+{"call": 50154, "smiles": "COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1O", "score": -1.1535272598266602, "best_so_far": 0.09763296693563461}
+{"call": 50155, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccccc2F)CC1", "score": -0.8896445035934448, "best_so_far": 0.09763296693563461}
+{"call": 50156, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2s1", "score": -0.7366400957107544, "best_so_far": 0.09763296693563461}
+{"call": 50157, "smiles": "NC(=O)c1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)cc1", "score": -0.8918309807777405, "best_so_far": 0.09763296693563461}
+{"call": 50158, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(O)ccc1O", "score": -1.2452316284179688, "best_so_far": 0.09763296693563461}
+{"call": 50159, "smiles": "Cc1ccc(NC(=O)Nc2ccc3nc(C)[nH]c3c2)cc1", "score": -1.0752851963043213, "best_so_far": 0.09763296693563461}
+{"call": 50160, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(F)cc1Cl", "score": -0.721416175365448, "best_so_far": 0.09763296693563461}
+{"call": 50161, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(O)cc4)CC3)ccc2n1", "score": -0.6138414144515991, "best_so_far": 0.09763296693563461}
+{"call": 50162, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8811175227165222, "best_so_far": 0.09763296693563461}
+{"call": 50163, "smiles": "Cn1c(C2CCN(C(=O)c3ccc(O)cc3)CC2)nc2ccc(Cl)cc21", "score": -0.32611989974975586, "best_so_far": 0.09763296693563461}
+{"call": 50164, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.139241337776184, "best_so_far": 0.09763296693563461}
+{"call": 50165, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1", "score": -1.0558401346206665, "best_so_far": 0.09763296693563461}
+{"call": 50166, "smiles": "O=C1CC(NCc2ccc(F)cc2)CN1c1ccccc1", "score": -1.3707120418548584, "best_so_far": 0.09763296693563461}
+{"call": 50167, "smiles": "CC(C)c1nc(C2CC[NH+](Cc3ccc(Br)cc3)CC2)no1", "score": -0.9803304076194763, "best_so_far": 0.09763296693563461}
+{"call": 50168, "smiles": "O=C(CN1CCNC1=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.406065583229065, "best_so_far": 0.09763296693563461}
+{"call": 50169, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.8960668444633484, "best_so_far": 0.09763296693563461}
+{"call": 50170, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.1137210130691528, "best_so_far": 0.09763296693563461}
+{"call": 50171, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(Br)c(Br)c2)CC1", "score": -0.790696382522583, "best_so_far": 0.09763296693563461}
+{"call": 50172, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.1327863931655884, "best_so_far": 0.09763296693563461}
+{"call": 50173, "smiles": "O=C(N[C@H]1C[C@H](c2ccccc2)C1)c1ccc(Cl)nc1Cl", "score": -0.8454251289367676, "best_so_far": 0.09763296693563461}
+{"call": 50174, "smiles": "O=C(Nc1ccc(C2CCC2)cc1)c1ccc(Cl)c(Cl)c1", "score": -0.8159493803977966, "best_so_far": 0.09763296693563461}
+{"call": 50175, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1F", "score": -1.1228405237197876, "best_so_far": 0.09763296693563461}
+{"call": 50176, "smiles": "COc1ccccc1C(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9661325216293335, "best_so_far": 0.09763296693563461}
+{"call": 50177, "smiles": "O=C1COc2ccc(C3CCN(C(=O)c4ccccc4)CC3)cc2N1", "score": -0.9164671301841736, "best_so_far": 0.09763296693563461}
+{"call": 50178, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.059774398803711, "best_so_far": 0.09763296693563461}
+{"call": 50179, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "score": -0.8371318578720093, "best_so_far": 0.09763296693563461}
+{"call": 50180, "smiles": "Cn1cnc2cc(CNC(=O)c3ccc(F)cc3)ccc21", "score": -1.0153613090515137, "best_so_far": 0.09763296693563461}
+{"call": 50181, "smiles": "O=C(NC[C@H]1Cc2ccccc2O1)c1ccc(O)c(Cl)c1", "score": -1.2306221723556519, "best_so_far": 0.09763296693563461}
+{"call": 50182, "smiles": "O=C(NCc1nc2ccccc2o1)c1ccc(O)c(F)c1", "score": -1.0844327211380005, "best_so_far": 0.09763296693563461}
+{"call": 50183, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1cccc(F)c1", "score": -1.4563372135162354, "best_so_far": 0.09763296693563461}
+{"call": 50184, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.0577713251113892, "best_so_far": 0.09763296693563461}
+{"call": 50185, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC([NH+]3CCCCC3)CC2)cc1", "score": -1.2229247093200684, "best_so_far": 0.09763296693563461}
+{"call": 50186, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn1", "score": -0.9725954532623291, "best_so_far": 0.09763296693563461}
+{"call": 50187, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCC(Oc2ccccc2)CC1", "score": -1.0012644529342651, "best_so_far": 0.09763296693563461}
+{"call": 50188, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)cc1", "score": -0.5211787819862366, "best_so_far": 0.09763296693563461}
+{"call": 50189, "smiles": "O=C(c1ccc(F)cc1)N1CCC([NH+]2CCC(CO)CC2)CC1", "score": -1.0548534393310547, "best_so_far": 0.09763296693563461}
+{"call": 50190, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.34116342663764954, "best_so_far": 0.09763296693563461}
+{"call": 50191, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.6382639408111572, "best_so_far": 0.09763296693563461}
+{"call": 50192, "smiles": "O=CN1CCN(c2ccccc2F)CC1", "score": -1.679342269897461, "best_so_far": 0.09763296693563461}
+{"call": 50193, "smiles": "Cc1ccccc1C(=O)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8468025326728821, "best_so_far": 0.09763296693563461}
+{"call": 50194, "smiles": "COc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -1.069750189781189, "best_so_far": 0.09763296693563461}
+{"call": 50195, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccccc2F)CC1", "score": -1.0642857551574707, "best_so_far": 0.09763296693563461}
+{"call": 50196, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.0293464660644531, "best_so_far": 0.09763296693563461}
+{"call": 50197, "smiles": "Nc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.8300177454948425, "best_so_far": 0.09763296693563461}
+{"call": 50198, "smiles": "Nc1cc(O)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.1000336408615112, "best_so_far": 0.09763296693563461}
+{"call": 50199, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.0305370092391968, "best_so_far": 0.09763296693563461}
+{"call": 50200, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2o1", "score": -1.0211161375045776, "best_so_far": 0.09763296693563461}
+{"call": 50201, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2o1", "score": -1.0855897665023804, "best_so_far": 0.09763296693563461}
+{"call": 50202, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "score": -1.020474910736084, "best_so_far": 0.09763296693563461}
+{"call": 50203, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "score": -0.8480111360549927, "best_so_far": 0.09763296693563461}
+{"call": 50204, "smiles": "C[C@H](O)CNC(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -1.0198909044265747, "best_so_far": 0.09763296693563461}
+{"call": 50205, "smiles": "Cc1cc(CNC(=O)N2CCc3n[nH]nc3C2)ccc1F", "score": -0.6835506558418274, "best_so_far": 0.09763296693563461}
+{"call": 50206, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CCc2ccccc21", "score": -1.0372929573059082, "best_so_far": 0.09763296693563461}
+{"call": 50207, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8028914928436279, "best_so_far": 0.09763296693563461}
+{"call": 50208, "smiles": "Cc1ccc(C(=O)N[C@@H]2CC[C@H]2c2cccc(F)c2)cc1", "score": -1.2466411590576172, "best_so_far": 0.09763296693563461}
+{"call": 50209, "smiles": "Cc1cccc(C(=O)NC2CC(c3cccc(F)c3)C2)c1", "score": -1.173836350440979, "best_so_far": 0.09763296693563461}
+{"call": 50210, "smiles": "Cc1cc(C(=O)Nc2ccc(C3CCC3)cc2)ccc1N", "score": -1.2349966764450073, "best_so_far": 0.09763296693563461}
+{"call": 50211, "smiles": "O=C(NC1CN(c2cccc(F)c2)C1)c1ccc(Cl)nc1", "score": -0.9315600395202637, "best_so_far": 0.09763296693563461}
+{"call": 50212, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[nH]n3)cc2)CC1", "score": -0.8576378226280212, "best_so_far": 0.09763296693563461}
+{"call": 50213, "smiles": "CSc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.01320481300354, "best_so_far": 0.09763296693563461}
+{"call": 50214, "smiles": "O=C(c1ccc(O)cc1)N1CC[NH+](C[C@@H]2CC=CCC2)CC1", "score": -1.4778122901916504, "best_so_far": 0.09763296693563461}
+{"call": 50215, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc[nH]2)CC1", "score": -1.037460207939148, "best_so_far": 0.09763296693563461}
+{"call": 50216, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.33375677466392517, "best_so_far": 0.09763296693563461}
+{"call": 50217, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.3764401972293854, "best_so_far": 0.09763296693563461}
+{"call": 50218, "smiles": "Nc1c(F)cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1F", "score": -0.30257514119148254, "best_so_far": 0.09763296693563461}
+{"call": 50219, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3451296091079712, "best_so_far": 0.09763296693563461}
+{"call": 50220, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.7957363128662109, "best_so_far": 0.09763296693563461}
+{"call": 50221, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.6569603085517883, "best_so_far": 0.09763296693563461}
+{"call": 50222, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc([O-])cc2)CC1", "score": -0.7369816899299622, "best_so_far": 0.09763296693563461}
+{"call": 50223, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.44108906388282776, "best_so_far": 0.09763296693563461}
+{"call": 50224, "smiles": "O=C(c1ccc2ncc(F)nc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3202872574329376, "best_so_far": 0.09763296693563461}
+{"call": 50225, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.7982917428016663, "best_so_far": 0.09763296693563461}
+{"call": 50226, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.8102952241897583, "best_so_far": 0.09763296693563461}
+{"call": 50227, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8327851891517639, "best_so_far": 0.09763296693563461}
+{"call": 50228, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)[C@@H]1CCc2[nH]ncc2C1", "score": -0.7086626887321472, "best_so_far": 0.09763296693563461}
+{"call": 50229, "smiles": "Cc1ccc(CNC(=O)N2CC[C@@](C)(O)C2)cc1Br", "score": -1.2996307611465454, "best_so_far": 0.09763296693563461}
+{"call": 50230, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.8191322088241577, "best_so_far": 0.09763296693563461}
+{"call": 50231, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8413664698600769, "best_so_far": 0.09763296693563461}
+{"call": 50232, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CCc2occc2C1", "score": -0.9860324859619141, "best_so_far": 0.09763296693563461}
+{"call": 50233, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8448382019996643, "best_so_far": 0.09763296693563461}
+{"call": 50234, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CCn2cc[nH+]c2C1", "score": -0.9422398209571838, "best_so_far": 0.09763296693563461}
+{"call": 50235, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8028870820999146, "best_so_far": 0.09763296693563461}
+{"call": 50236, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.818625271320343, "best_so_far": 0.09763296693563461}
+{"call": 50237, "smiles": "Nc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.911811351776123, "best_so_far": 0.09763296693563461}
+{"call": 50238, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9483892321586609, "best_so_far": 0.09763296693563461}
+{"call": 50239, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.756955087184906, "best_so_far": 0.09763296693563461}
+{"call": 50240, "smiles": "Cc1ccccc1C(=O)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8533464074134827, "best_so_far": 0.09763296693563461}
+{"call": 50241, "smiles": "Cc1ccccc1C(=O)N1CCN(c2ccc3c(c2)CCCCC3)CC1", "score": -0.7250630259513855, "best_so_far": 0.09763296693563461}
+{"call": 50242, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1", "score": -0.797529935836792, "best_so_far": 0.09763296693563461}
+{"call": 50243, "smiles": "O=C(c1ccccc1O)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8852586150169373, "best_so_far": 0.09763296693563461}
+{"call": 50244, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2[nH]1", "score": -0.8830643892288208, "best_so_far": 0.09763296693563461}
+{"call": 50245, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "score": -1.0169113874435425, "best_so_far": 0.09763296693563461}
+{"call": 50246, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2[nH]1", "score": -0.8129402995109558, "best_so_far": 0.09763296693563461}
+{"call": 50247, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2[nH]1", "score": -0.8129517436027527, "best_so_far": 0.09763296693563461}
+{"call": 50248, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -0.9279538989067078, "best_so_far": 0.09763296693563461}
+{"call": 50249, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)s1", "score": -0.9954546689987183, "best_so_far": 0.09763296693563461}
+{"call": 50250, "smiles": "Cc1cc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)cn1", "score": -0.9226813316345215, "best_so_far": 0.09763296693563461}
+{"call": 50251, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)nc1", "score": -0.9000036716461182, "best_so_far": 0.09763296693563461}
+{"call": 50252, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2c(c1)OCCO2", "score": -1.4273438453674316, "best_so_far": 0.09763296693563461}
+{"call": 50253, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -0.9506669044494629, "best_so_far": 0.09763296693563461}
+{"call": 50254, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0955487489700317, "best_so_far": 0.09763296693563461}
+{"call": 50255, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1210362911224365, "best_so_far": 0.09763296693563461}
+{"call": 50256, "smiles": "Cc1ncc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)[nH]1", "score": -0.894555926322937, "best_so_far": 0.09763296693563461}
+{"call": 50257, "smiles": "C[C@@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.5058839321136475, "best_so_far": 0.09763296693563461}
+{"call": 50258, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -1.0990780591964722, "best_so_far": 0.09763296693563461}
+{"call": 50259, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Br)c1", "score": -0.9542171955108643, "best_so_far": 0.09763296693563461}
+{"call": 50260, "smiles": "O=C1NC2CCN(CC2)C1=O", "score": -1.668364405632019, "best_so_far": 0.09763296693563461}
+{"call": 50261, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)nn1)c1ccccc1F", "score": -0.8319963216781616, "best_so_far": 0.09763296693563461}
+{"call": 50262, "smiles": "Cc1nn(-c2ccccc2Cl)cc1C(=O)Nc1ccc(O)cc1", "score": -0.7572907209396362, "best_so_far": 0.09763296693563461}
+{"call": 50263, "smiles": "Clc1ccc(NCc2ccc(-c3ccccc3)nc2)cc1Cl", "score": -0.9421868920326233, "best_so_far": 0.09763296693563461}
+{"call": 50264, "smiles": "CCc1cc(C(=O)NCc2ccc(O)nc2)no1", "score": -1.5903385877609253, "best_so_far": 0.09763296693563461}
+{"call": 50265, "smiles": "O=C(NC1(c2ccc(F)cc2)CCC1)c1ccc(Cl)nc1", "score": -1.0062329769134521, "best_so_far": 0.09763296693563461}
+{"call": 50266, "smiles": "COc1ccc(NC(=O)C(C)(C)C(=O)c2ccc(F)cc2)cc1", "score": -1.1274306774139404, "best_so_far": 0.09763296693563461}
+{"call": 50267, "smiles": "CC(=O)N1CCCC(C(=O)Nc2cncc3ccccc23)C1", "score": -1.0137652158737183, "best_so_far": 0.09763296693563461}
+{"call": 50268, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9515418410301208, "best_so_far": 0.09763296693563461}
+{"call": 50269, "smiles": "Cc1ccc(CNC2(c3ccc(F)cc3)CCOCC2)cc1", "score": -1.5028703212738037, "best_so_far": 0.09763296693563461}
+{"call": 50270, "smiles": "CC(C)CC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.4134345054626465, "best_so_far": 0.09763296693563461}
+{"call": 50271, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0290411710739136, "best_so_far": 0.09763296693563461}
+{"call": 50272, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172431230545044, "best_so_far": 0.09763296693563461}
+{"call": 50273, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565224885940552, "best_so_far": 0.09763296693563461}
+{"call": 50274, "smiles": "O=C(Nc1ccc(-n2cccn2)cc1)c1cc2ccccc2o1", "score": -1.1934809684753418, "best_so_far": 0.09763296693563461}
+{"call": 50275, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "score": -1.063795804977417, "best_so_far": 0.09763296693563461}
+{"call": 50276, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)nn2)cc1", "score": -0.930791974067688, "best_so_far": 0.09763296693563461}
+{"call": 50277, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9929904341697693, "best_so_far": 0.09763296693563461}
+{"call": 50278, "smiles": "O=C1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1", "score": -1.441141963005066, "best_so_far": 0.09763296693563461}
+{"call": 50279, "smiles": "O=C(NC1CCC(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0565544366836548, "best_so_far": 0.09763296693563461}
+{"call": 50280, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0448349714279175, "best_so_far": 0.09763296693563461}
+{"call": 50281, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)no1", "score": -1.2134219408035278, "best_so_far": 0.09763296693563461}
+{"call": 50282, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9846134781837463, "best_so_far": 0.09763296693563461}
+{"call": 50283, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2N2CCCC2=O)cn1", "score": -0.9876219034194946, "best_so_far": 0.09763296693563461}
+{"call": 50284, "smiles": "O=C(Nc1cccnc1Cl)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.8140194416046143, "best_so_far": 0.09763296693563461}
+{"call": 50285, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1341015100479126, "best_so_far": 0.09763296693563461}
+{"call": 50286, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3O)CC2)c1", "score": -1.2617261409759521, "best_so_far": 0.09763296693563461}
+{"call": 50287, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccc(C)s3)s2)cc1", "score": -0.8218939304351807, "best_so_far": 0.09763296693563461}
+{"call": 50288, "smiles": "O=C(N[C@@H]1CCCC[C@H]1C1CCOCC1)c1ccc(O)cc1O", "score": -1.117498755455017, "best_so_far": 0.09763296693563461}
+{"call": 50289, "smiles": "C[NH+]1C[C@H]2CN(C(=O)NCc3ccc(F)cc3)CC[C@H]2C1", "score": -1.0887948274612427, "best_so_far": 0.09763296693563461}
+{"call": 50290, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)N1CCCCCC1", "score": -1.1085798740386963, "best_so_far": 0.09763296693563461}
+{"call": 50291, "smiles": "Cc1ccc(C(=O)Nc2scnc2-c2ccc(Cl)cc2)s1", "score": -0.7527156472206116, "best_so_far": 0.09763296693563461}
+{"call": 50292, "smiles": "Cc1nn(C)cc1C(=O)N[C@H]1C[C@H](c2ccc(F)cc2)C1", "score": -0.8555057048797607, "best_so_far": 0.09763296693563461}
+{"call": 50293, "smiles": "O=C(NC1CCN(C(=O)CCCF)CC1)c1cccc(F)c1", "score": -1.2724326848983765, "best_so_far": 0.09763296693563461}
+{"call": 50294, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9745546579360962, "best_so_far": 0.09763296693563461}
+{"call": 50295, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1033411026000977, "best_so_far": 0.09763296693563461}
+{"call": 50296, "smiles": "Nc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cn1", "score": -0.9494912624359131, "best_so_far": 0.09763296693563461}
+{"call": 50297, "smiles": "O=C(c1ncccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.045889139175415, "best_so_far": 0.09763296693563461}
+{"call": 50298, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1039531230926514, "best_so_far": 0.09763296693563461}
+{"call": 50299, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.124424934387207, "best_so_far": 0.09763296693563461}
+{"call": 50300, "smiles": "CC(=O)Nc1ccc(CNC2CCOCC2)cc1", "score": -1.674032211303711, "best_so_far": 0.09763296693563461}
+{"call": 50301, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(C2CCOCC2)cc1", "score": -1.0530487298965454, "best_so_far": 0.09763296693563461}
+{"call": 50302, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(C)c1", "score": -1.116141676902771, "best_so_far": 0.09763296693563461}
+{"call": 50303, "smiles": "Clc1cc(CNc2ccc(N3CCOCC3)cc2)ccc1Br", "score": -1.0318862199783325, "best_so_far": 0.09763296693563461}
+{"call": 50304, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(O)ccc1Cl", "score": -1.079761266708374, "best_so_far": 0.09763296693563461}
+{"call": 50305, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n[nH]1", "score": -1.0138682126998901, "best_so_far": 0.09763296693563461}
+{"call": 50306, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9568837881088257, "best_so_far": 0.09763296693563461}
+{"call": 50307, "smiles": "CN1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.659190058708191, "best_so_far": 0.09763296693563461}
+{"call": 50308, "smiles": "Nc1ccc(CNc2ccc(-c3ccc(F)cc3)cn2)cc1", "score": -1.2547656297683716, "best_so_far": 0.09763296693563461}
+{"call": 50309, "smiles": "CC(=O)N1CCCCC1CNCc1ccccc1", "score": -1.6908619403839111, "best_so_far": 0.09763296693563461}
+{"call": 50310, "smiles": "Fc1ccc(CN2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "score": -1.2789555788040161, "best_so_far": 0.09763296693563461}
+{"call": 50311, "smiles": "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2[nH]1", "score": -1.1049262285232544, "best_so_far": 0.09763296693563461}
+{"call": 50312, "smiles": "C[C@@H]1[C@H]2CCCC[NH+]2CCN1C(=O)NCCc1ccc(Br)cc1", "score": -0.8096141815185547, "best_so_far": 0.09763296693563461}
+{"call": 50313, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.1876808404922485, "best_so_far": 0.09763296693563461}
+{"call": 50314, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccc(Cl)cc1)C1CCCCCC1", "score": -1.2846037149429321, "best_so_far": 0.09763296693563461}
+{"call": 50315, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "score": -1.0903773307800293, "best_so_far": 0.09763296693563461}
+{"call": 50316, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0298503637313843, "best_so_far": 0.09763296693563461}
+{"call": 50317, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617024064064026, "best_so_far": 0.09763296693563461}
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+{"call": 50435, "smiles": "CNC(=O)N1CCCCC1", "score": -1.9829517602920532, "best_so_far": 0.09763296693563461}
+{"call": 50436, "smiles": "O=CNCC1C[NH+](CC2CCCC2)C1", "score": -1.8322868347167969, "best_so_far": 0.09763296693563461}
+{"call": 50437, "smiles": "CNC=O", "score": -2.279036521911621, "best_so_far": 0.09763296693563461}
+{"call": 50438, "smiles": "CC(C)(C)C[NH+]1CC(CNC=O)C1", "score": -1.8493962287902832, "best_so_far": 0.09763296693563461}
+{"call": 50439, "smiles": "C[NH+]1CCCCC1", "score": -2.104592800140381, "best_so_far": 0.09763296693563461}
+{"call": 50440, "smiles": "NC=O", "score": -2.361722707748413, "best_so_far": 0.09763296693563461}
+{"call": 50441, "smiles": "O=CNCC1C[NH+](C2CCCC2)C1", "score": -1.885574221611023, "best_so_far": 0.09763296693563461}
+{"call": 50442, "smiles": "O=CNCC1C[NH+](C2CCCCC2)C1", "score": -1.8067307472229004, "best_so_far": 0.09763296693563461}
+{"call": 50443, "smiles": "O=CNCC1C[NH+](CC2CCCCC2)C1", "score": -1.797671914100647, "best_so_far": 0.09763296693563461}
+{"call": 50444, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.0161166191101074, "best_so_far": 0.09763296693563461}
+{"call": 50445, "smiles": "C[NH+]1CCC(C)(NC(=O)C2CCOCC2)CC1", "score": -1.6780788898468018, "best_so_far": 0.09763296693563461}
+{"call": 50446, "smiles": "C[NH+]1CCC(C)(NC(=O)C2CCOCC2)CC1", "score": -1.6773110628128052, "best_so_far": 0.09763296693563461}
+{"call": 50447, "smiles": "C[NH+]1CCC(NC(=O)C2CCCC2)CC1", "score": -1.7145475149154663, "best_so_far": 0.09763296693563461}
+{"call": 50448, "smiles": "C[NH+]1CCC(NC(=O)C2CCCC2)CC1", "score": -1.7126144170761108, "best_so_far": 0.09763296693563461}
+{"call": 50449, "smiles": "CC1CCCCC1", "score": -2.1003692150115967, "best_so_far": 0.09763296693563461}
+{"call": 50450, "smiles": "CC1CCCCC1", "score": -2.0999953746795654, "best_so_far": 0.09763296693563461}
+{"call": 50451, "smiles": "CC1CCCCC1", "score": -2.1003692150115967, "best_so_far": 0.09763296693563461}
+{"call": 50452, "smiles": "C[C@@]1(NC=O)CC[NH+](CCC2CCCCC2)C1", "score": -1.7272975444793701, "best_so_far": 0.09763296693563461}
+{"call": 50453, "smiles": "O=CNCC1C[NH+](CC2CCCCC2)C1", "score": -1.79749596118927, "best_so_far": 0.09763296693563461}
+{"call": 50454, "smiles": "O=CNCC1C[NH+](CC2CCCCC2)C1", "score": -1.7977428436279297, "best_so_far": 0.09763296693563461}
+{"call": 50455, "smiles": "O=CNCC1C[NH+](CC2CCCCC2)C1", "score": -1.8404490947723389, "best_so_far": 0.09763296693563461}
+{"call": 50456, "smiles": "O=CNCC1C[NH+](CC2CCCCC2)C1", "score": -1.7970280647277832, "best_so_far": 0.09763296693563461}
+{"call": 50457, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.016116142272949, "best_so_far": 0.09763296693563461}
+{"call": 50458, "smiles": "O=CNCC1C[NH+](C2CCCCC2)C1", "score": -1.805798053741455, "best_so_far": 0.09763296693563461}
+{"call": 50459, "smiles": "O=CNCC1C[NH+](C2CCCCC2)C1", "score": -1.806503415107727, "best_so_far": 0.09763296693563461}
+{"call": 50460, "smiles": "O=CNCC1C[NH+](C2CCCC2)C1", "score": -1.8862320184707642, "best_so_far": 0.09763296693563461}
+{"call": 50461, "smiles": "C[NH+]1CC(CNC(=O)C2=CC=C2)C1", "score": -1.820106029510498, "best_so_far": 0.09763296693563461}
+{"call": 50462, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.0161170959472656, "best_so_far": 0.09763296693563461}
+{"call": 50463, "smiles": "C[NH+]1CC(CNC(=O)C2=CC=C2)C1", "score": -1.8236608505249023, "best_so_far": 0.09763296693563461}
+{"call": 50464, "smiles": "C[NH+]1CC(CNC(=O)C2=CC=C2)C1", "score": -1.8563867807388306, "best_so_far": 0.09763296693563461}
+{"call": 50465, "smiles": "O=CNCC1C[NH+](CC2CCCC2)C1", "score": -1.832444429397583, "best_so_far": 0.09763296693563461}
+{"call": 50466, "smiles": "O=CNCC1C[NH+](CC2CCCC2)C1", "score": -1.832332968711853, "best_so_far": 0.09763296693563461}
+{"call": 50467, "smiles": "O=CNCC1C[NH+](CC2CCCC2)C1", "score": -1.8329566717147827, "best_so_far": 0.09763296693563461}
+{"call": 50468, "smiles": "O=CNCC1C[NH+](CC2CCCC2)C1", "score": -1.8323060274124146, "best_so_far": 0.09763296693563461}
+{"call": 50469, "smiles": "O=CNCC1C[NH2+]C1", "score": -2.1135642528533936, "best_so_far": 0.09763296693563461}
+{"call": 50470, "smiles": "O=CNCC1C[NH2+]C1", "score": -2.072057008743286, "best_so_far": 0.09763296693563461}
+{"call": 50471, "smiles": "CC(C)(C)C[NH+]1CC(CNC=O)C1", "score": -1.8481836318969727, "best_so_far": 0.09763296693563461}
+{"call": 50472, "smiles": "O=C(NCC1C[NH2+]C1)[C@H]1CCCCO1", "score": -1.8066763877868652, "best_so_far": 0.09763296693563461}
+{"call": 50473, "smiles": "C[NH+]1CC(CNC=O)C1", "score": -2.0153768062591553, "best_so_far": 0.09763296693563461}
+{"call": 50474, "smiles": "O=CNCC1C[NH+](C2CCCC2)C1", "score": -1.8423420190811157, "best_so_far": 0.09763296693563461}
+{"call": 50475, "smiles": "O=CNCC1C[NH+](C2CCCCC2)C1", "score": -1.8055423498153687, "best_so_far": 0.09763296693563461}
+{"call": 50476, "smiles": "C[NH+]1CC(CNC(=O)C2CCCCC2)C1", "score": -1.7322577238082886, "best_so_far": 0.09763296693563461}
+{"call": 50477, "smiles": "Cc1cc(CNc2ccc(N3CCOCC3)cc2)ccc1F", "score": -1.269753098487854, "best_so_far": 0.09763296693563461}
+{"call": 50478, "smiles": "C[NH+]1CCC[C@H](C(=O)NC[C@@H]2CCCC3(CCCC3)C2)C1", "score": -1.504534125328064, "best_so_far": 0.09763296693563461}
+{"call": 50479, "smiles": "Cc1ccc(C[NH+]2CCC(Cc3ccc(Cl)cc3)CC2)cn1", "score": -1.1524444818496704, "best_so_far": 0.09763296693563461}
+{"call": 50480, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2303295135498047, "best_so_far": 0.09763296693563461}
+{"call": 50481, "smiles": "Cc1ccc(OCC(=O)O)c(Nc2cc(Cl)ccc2C)c1", "score": -1.2306782007217407, "best_so_far": 0.09763296693563461}
+{"call": 50482, "smiles": "Cc1ccc(CN2CCN(C)CC2Cc2ccccc2)cc1", "score": -1.5297553539276123, "best_so_far": 0.09763296693563461}
+{"call": 50483, "smiles": "O=C(c1ccc(Br)cc1)N1CCCN(Cc2ccccc2)CC1", "score": -1.2327650785446167, "best_so_far": 0.09763296693563461}
+{"call": 50484, "smiles": "Cc1ccc(-n2cc(NC(=O)c3ccn(C)n3)cn2)cc1", "score": -1.1606558561325073, "best_so_far": 0.09763296693563461}
+{"call": 50485, "smiles": "Cc1cc(CNC(=O)c2ccc3cn[nH]c3c2)ccc1Br", "score": -0.8715522885322571, "best_so_far": 0.09763296693563461}
+{"call": 50486, "smiles": "CC1CN(c2ccc(COc3ccccc3)cc2)CC(C)O1", "score": -1.514184594154358, "best_so_far": 0.09763296693563461}
+{"call": 50487, "smiles": "C[C@H](NC(=O)c1ccn(C)c(=O)c1)c1cccc(Cl)c1", "score": -1.0369497537612915, "best_so_far": 0.09763296693563461}
+{"call": 50488, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.1812399625778198, "best_so_far": 0.09763296693563461}
+{"call": 50489, "smiles": "Nc1cccc(CC(=O)NC[C@H]2C[C@H]3CCCC[C@H]3O2)c1", "score": -1.4525967836380005, "best_so_far": 0.09763296693563461}
+{"call": 50490, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2172871828079224, "best_so_far": 0.09763296693563461}
+{"call": 50491, "smiles": "O=C(c1ccc(Cl)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9771718382835388, "best_so_far": 0.09763296693563461}
+{"call": 50492, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0762211084365845, "best_so_far": 0.09763296693563461}
+{"call": 50493, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0488113164901733, "best_so_far": 0.09763296693563461}
+{"call": 50494, "smiles": "O=C(Cc1ccccc1)NCc1cc2ccc(F)cc2o1", "score": -1.5455801486968994, "best_so_far": 0.09763296693563461}
+{"call": 50495, "smiles": "Nc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1566940546035767, "best_so_far": 0.09763296693563461}
+{"call": 50496, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.2614010572433472, "best_so_far": 0.09763296693563461}
+{"call": 50497, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1cccc(Cl)c1O", "score": -1.0693612098693848, "best_so_far": 0.09763296693563461}
+{"call": 50498, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)cc1Cl", "score": -1.1786972284317017, "best_so_far": 0.09763296693563461}
+{"call": 50499, "smiles": "O=C(Cc1cccc(F)n1)NCc1ccccc1", "score": -1.6217693090438843, "best_so_far": 0.09763296693563461}
+{"call": 50500, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)cn1", "score": -1.2235651016235352, "best_so_far": 0.09763296693563461}
+{"call": 50501, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0953212976455688, "best_so_far": 0.09763296693563461}
+{"call": 50502, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0905979871749878, "best_so_far": 0.09763296693563461}
+{"call": 50503, "smiles": "C[NH+]1CCC2(CCN(C(=O)[C@@H]3CCCN(c4ccc(F)cc4)C3)C2)CC1", "score": -0.8037509322166443, "best_so_far": 0.09763296693563461}
+{"call": 50504, "smiles": "Cn1cc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)cn1", "score": -1.2257963418960571, "best_so_far": 0.09763296693563461}
+{"call": 50505, "smiles": "Cc1c(F)cccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.8800110816955566, "best_so_far": 0.09763296693563461}
+{"call": 50506, "smiles": "Cc1ccc(F)cc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.2135804891586304, "best_so_far": 0.09763296693563461}
+{"call": 50507, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1", "score": -1.2824054956436157, "best_so_far": 0.09763296693563461}
+{"call": 50508, "smiles": "CC1CN(c2ccc(CNc3ccccc3)cc2)CC(C)O1", "score": -1.5050290822982788, "best_so_far": 0.09763296693563461}
+{"call": 50509, "smiles": "C[C@H]1CCCN(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)C1", "score": -1.3085263967514038, "best_so_far": 0.09763296693563461}
+{"call": 50510, "smiles": "Nc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.061727523803711, "best_so_far": 0.09763296693563461}
+{"call": 50511, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(C)cn1", "score": -0.9228664636611938, "best_so_far": 0.09763296693563461}
+{"call": 50512, "smiles": "NC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "score": -0.9377044439315796, "best_so_far": 0.09763296693563461}
+{"call": 50513, "smiles": "Cc1ccc(CNC(=O)c2c(C)[nH]c3c2CCCC3)cc1", "score": -0.8777296543121338, "best_so_far": 0.09763296693563461}
+{"call": 50514, "smiles": "CCNC(=O)[C@@H]1CCC[NH+](CCCC2CCOCC2)C1", "score": -1.5966999530792236, "best_so_far": 0.09763296693563461}
+{"call": 50515, "smiles": "C[C@H]1CCC[C@@H](C(=O)NCCc2ccc3c(c2)CCO3)C1", "score": -1.272287130355835, "best_so_far": 0.09763296693563461}
+{"call": 50516, "smiles": "Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(I)c1", "score": -0.8943898677825928, "best_so_far": 0.09763296693563461}
+{"call": 50517, "smiles": "Cc1nc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)cs1", "score": -1.0752525329589844, "best_so_far": 0.09763296693563461}
+{"call": 50518, "smiles": "O=C(NC1(c2ccc(Br)cc2)CC1)N1CCCC[C@H](F)C1", "score": -0.9889667630195618, "best_so_far": 0.09763296693563461}
+{"call": 50519, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.1267510652542114, "best_so_far": 0.09763296693563461}
+{"call": 50520, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1", "score": -1.1387965679168701, "best_so_far": 0.09763296693563461}
+{"call": 50521, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.137662410736084, "best_so_far": 0.09763296693563461}
+{"call": 50522, "smiles": "CC(C)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.1322213411331177, "best_so_far": 0.09763296693563461}
+{"call": 50523, "smiles": "O=C(c1cccc(Cl)c1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9386427402496338, "best_so_far": 0.09763296693563461}
+{"call": 50524, "smiles": "CS(=O)(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.1646887063980103, "best_so_far": 0.09763296693563461}
+{"call": 50525, "smiles": "O=C(NCCc1ccc(Br)cc1)c1ccc2c(c1)CCO2", "score": -1.188605785369873, "best_so_far": 0.09763296693563461}
+{"call": 50526, "smiles": "Cn1cc(NC(=O)c2ccc(Br)cc2)c(-c2cccs2)n1", "score": -0.8937039375305176, "best_so_far": 0.09763296693563461}
+{"call": 50527, "smiles": "Cc1nn(-c2ccccc2)cc1NC(=O)c1ccn(C)n1", "score": -1.0542495250701904, "best_so_far": 0.09763296693563461}
+{"call": 50528, "smiles": "O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)CCC2", "score": -1.1986247301101685, "best_so_far": 0.09763296693563461}
+{"call": 50529, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.046480655670166, "best_so_far": 0.09763296693563461}
+{"call": 50530, "smiles": "Cc1cc(NC(=O)c2ccc(Br)cc2)n(-c2cccs2)n1", "score": -0.9144973754882812, "best_so_far": 0.09763296693563461}
+{"call": 50531, "smiles": "Cc1cc(N)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.1635385751724243, "best_so_far": 0.09763296693563461}
+{"call": 50532, "smiles": "O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccccc1Br", "score": -1.078798770904541, "best_so_far": 0.09763296693563461}
+{"call": 50533, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1Cl", "score": -1.10649573802948, "best_so_far": 0.09763296693563461}
+{"call": 50534, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2313975095748901, "best_so_far": 0.09763296693563461}
+{"call": 50535, "smiles": "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)cc1", "score": -1.0043340921401978, "best_so_far": 0.09763296693563461}
+{"call": 50536, "smiles": "CC1(C)CN(Cc2ccccc2)CCN1Cc1ccccc1", "score": -1.5306669473648071, "best_so_far": 0.09763296693563461}
+{"call": 50537, "smiles": "O=C(COc1ccccc1)N1CCC(N2CCNC2=O)CC1", "score": -1.417571783065796, "best_so_far": 0.09763296693563461}
+{"call": 50538, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.0948245525360107, "best_so_far": 0.09763296693563461}
+{"call": 50539, "smiles": "CC(C)CC(=O)N[C@@H]1CCC[NH+](Cc2ccc(Br)cc2)C1", "score": -1.2348288297653198, "best_so_far": 0.09763296693563461}
+{"call": 50540, "smiles": "O=C(Nc1cc(F)ccc1Cl)N1CCC(c2ccccc2)CC1", "score": -0.8772395253181458, "best_so_far": 0.09763296693563461}
+{"call": 50541, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(F)c1", "score": -1.032521367073059, "best_so_far": 0.09763296693563461}
+{"call": 50542, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2ccccc2F)C1", "score": -0.9731250405311584, "best_so_far": 0.09763296693563461}
+{"call": 50543, "smiles": "O=C(Nc1ncccc1O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9654689431190491, "best_so_far": 0.09763296693563461}
+{"call": 50544, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9643647074699402, "best_so_far": 0.09763296693563461}
+{"call": 50545, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "score": -0.7944791913032532, "best_so_far": 0.09763296693563461}
+{"call": 50546, "smiles": "Nc1ccc2cc(C(=O)NCc3ccc(F)cc3)sc2c1", "score": -0.9471800923347473, "best_so_far": 0.09763296693563461}
+{"call": 50547, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "score": -1.2412995100021362, "best_so_far": 0.09763296693563461}
+{"call": 50548, "smiles": "C[C@](O)(CNC(=O)c1ccccc1F)c1ccc(F)cc1", "score": -1.3177300691604614, "best_so_far": 0.09763296693563461}
+{"call": 50549, "smiles": "Cc1cc(NC(=O)c2ccc(F)cc2)n(C2CCCC2)n1", "score": -1.0121318101882935, "best_so_far": 0.09763296693563461}
+{"call": 50550, "smiles": "Cn1cc(C(=O)N[C@@H]2CC[NH2+]C2)c(-c2ccc(F)cc2)n1", "score": -0.9675056338310242, "best_so_far": 0.09763296693563461}
+{"call": 50551, "smiles": "Cc1cc(C(=O)N2CCS(=O)(=O)C2)n(-c2ccc(Cl)cc2)n1", "score": -0.855326235294342, "best_so_far": 0.09763296693563461}
+{"call": 50552, "smiles": "CN1CCN(C(=O)c2cn(C)nc2-c2ccc(F)cc2)CC1=O", "score": -0.7051652669906616, "best_so_far": 0.09763296693563461}
+{"call": 50553, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1", "score": -1.4263545274734497, "best_so_far": 0.09763296693563461}
+{"call": 50554, "smiles": "CC(C)Cc1ccc(NC(=O)c2cnc3ccccc3n2)cc1", "score": -0.8953789472579956, "best_so_far": 0.09763296693563461}
+{"call": 50555, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1", "score": -1.3856725692749023, "best_so_far": 0.09763296693563461}
+{"call": 50556, "smiles": "O=C([O-])c1ccc(C(=O)N[C@@H]2CC[NH+]3CCCC[C@@H]3C2)cc1", "score": -1.0961884260177612, "best_so_far": 0.09763296693563461}
+{"call": 50557, "smiles": "Cn1cc(NC(=O)c2ccc(Br)cc2)c(-c2cccs2)n1", "score": -0.895254373550415, "best_so_far": 0.09763296693563461}
+{"call": 50558, "smiles": "Cn1cc(NC(=O)c2ccc(N)cc2)c(-c2cccs2)n1", "score": -1.0088605880737305, "best_so_far": 0.09763296693563461}
+{"call": 50559, "smiles": "Cn1cc(NC(=O)c2ccc(Cl)cc2)c(-c2cccs2)n1", "score": -0.9201907515525818, "best_so_far": 0.09763296693563461}
+{"call": 50560, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2ccco2)cc1", "score": -0.9819579124450684, "best_so_far": 0.09763296693563461}
+{"call": 50561, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1)C1CC(F)(F)C1", "score": -1.1041508913040161, "best_so_far": 0.09763296693563461}
+{"call": 50562, "smiles": "Nc1ccc(F)cc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -0.9327525496482849, "best_so_far": 0.09763296693563461}
+{"call": 50563, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8913590908050537, "best_so_far": 0.09763296693563461}
+{"call": 50564, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1Cl)c1ccc(F)cn1", "score": -0.7342506051063538, "best_so_far": 0.09763296693563461}
+{"call": 50565, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)N1CCC[C@@H](c2nn[n-]n2)C1", "score": -0.9502750039100647, "best_so_far": 0.09763296693563461}
+{"call": 50566, "smiles": "O=C(Nc1ccc2sccc2c1)N1CCC[C@H](c2nn[n-]n2)C1", "score": -0.8862192630767822, "best_so_far": 0.09763296693563461}
+{"call": 50567, "smiles": "CC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "score": -0.9077178239822388, "best_so_far": 0.09763296693563461}
+{"call": 50568, "smiles": "O=C(N[C@H]1CCC[C@H](c2nn[n-]n2)C1)c1c[nH]c2ccccc12", "score": -0.8999136686325073, "best_so_far": 0.09763296693563461}
+{"call": 50569, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1333861351013184, "best_so_far": 0.09763296693563461}
+{"call": 50570, "smiles": "O=C(c1cccc(Cl)c1O)N1CCN(Cc2ccccc2)CC1", "score": -1.03376305103302, "best_so_far": 0.09763296693563461}
+{"call": 50571, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.266427755355835, "best_so_far": 0.09763296693563461}
+{"call": 50572, "smiles": "O=C([C@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.1786434650421143, "best_so_far": 0.09763296693563461}
+{"call": 50573, "smiles": "Cn1cc(C(=O)N2CCS(=O)(=O)C2)c(-c2ccc(Cl)cc2)n1", "score": -0.8412922620773315, "best_so_far": 0.09763296693563461}
+{"call": 50574, "smiles": "Cn1cc(C(=O)N2CCS(=O)(=O)C2)c(-c2ccc(Cl)cc2)n1", "score": -0.8436645865440369, "best_so_far": 0.09763296693563461}
+{"call": 50575, "smiles": "C[C@@H]1CN(C(=O)c2cn(C)nc2-c2ccc(F)cc2)CC[S+]1[O-]", "score": -0.5371659398078918, "best_so_far": 0.09763296693563461}
+{"call": 50576, "smiles": "C[C@H]1CN(C(=O)c2cn(C)nc2-c2ccc(F)cc2)CC[S+]1[O-]", "score": -0.5391995906829834, "best_so_far": 0.09763296693563461}
+{"call": 50577, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2F)cn1", "score": -0.8847911357879639, "best_so_far": 0.09763296693563461}
+{"call": 50578, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2F)nc1", "score": -0.8776934146881104, "best_so_far": 0.09763296693563461}
+{"call": 50579, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1F)c1ccc(F)cn1", "score": -0.8108410835266113, "best_so_far": 0.09763296693563461}
+{"call": 50580, "smiles": "Cc1nn(C)cc1C(=O)N[C@H]1CCCC[C@@H]1c1ccccc1Cl", "score": -0.5836285352706909, "best_so_far": 0.09763296693563461}
+{"call": 50581, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2s1", "score": -0.8812916874885559, "best_so_far": 0.09763296693563461}
+{"call": 50582, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2s1", "score": -0.7695737481117249, "best_so_far": 0.09763296693563461}
+{"call": 50583, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2o1", "score": -1.0173065662384033, "best_so_far": 0.09763296693563461}
+{"call": 50584, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.3330934047698975, "best_so_far": 0.09763296693563461}
+{"call": 50585, "smiles": "Cc1cc(C(=O)N2CCS(=O)(=O)C2)n(-c2ccc(F)cc2)n1", "score": -0.925112783908844, "best_so_far": 0.09763296693563461}
+{"call": 50586, "smiles": "Cc1cc(C(=O)N2CC[S+]([O-])[C@@H](C)C2)n(-c2ccc(F)cc2)n1", "score": -0.6509880423545837, "best_so_far": 0.09763296693563461}
+{"call": 50587, "smiles": "Cc1ccc(-n2nc(C)cc2C(=O)N2CCN(C)C(=O)C2)cc1", "score": -0.6967440843582153, "best_so_far": 0.09763296693563461}
+{"call": 50588, "smiles": "Cc1cc(C(=O)N2CCS(=O)(=O)C2)n(-c2ccc(F)cc2)n1", "score": -1.0251729488372803, "best_so_far": 0.09763296693563461}
+{"call": 50589, "smiles": "O=C(Nc1ccc2ncsc2c1)N1CCC[C@H](c2nn[n-]n2)C1", "score": -0.6788809299468994, "best_so_far": 0.09763296693563461}
+{"call": 50590, "smiles": "O=C(Nc1nc2ccccc2[nH]1)N1CCC[C@H](c2nn[n-]n2)C1", "score": -0.8114630579948425, "best_so_far": 0.09763296693563461}
+{"call": 50591, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)N1CCC[C@H](c2nn[n-]n2)C1", "score": -0.9515278935432434, "best_so_far": 0.09763296693563461}
+{"call": 50592, "smiles": "O=C(Nc1nc2ccccc2s1)N1CCC[C@H](c2nn[n-]n2)C1", "score": -0.7205277681350708, "best_so_far": 0.09763296693563461}
+{"call": 50593, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.9217556118965149, "best_so_far": 0.09763296693563461}
+{"call": 50594, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.9838318228721619, "best_so_far": 0.09763296693563461}
+{"call": 50595, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8871291279792786, "best_so_far": 0.09763296693563461}
+{"call": 50596, "smiles": "Cc1cc(N)ccc1C(=O)N[C@H]1CCCC[C@H]1c1ccccc1", "score": -0.9968070387840271, "best_so_far": 0.09763296693563461}
+{"call": 50597, "smiles": "Cc1cc(NC(=O)c2ccc(F)cc2)n(-c2cccs2)n1", "score": -0.9784638285636902, "best_so_far": 0.09763296693563461}
+{"call": 50598, "smiles": "Cc1ccc(C(=O)Nc2cc(C)nn2-c2cccs2)cc1", "score": -1.0850101709365845, "best_so_far": 0.09763296693563461}
+{"call": 50599, "smiles": "Cn1cc(NC(=O)c2ccc(Cl)cc2)c(-c2cccs2)n1", "score": -0.9207217693328857, "best_so_far": 0.09763296693563461}
+{"call": 50600, "smiles": "Cc1ccc(C(=O)Nc2cc(C)nn2-c2cccs2)cn1", "score": -0.9655522704124451, "best_so_far": 0.09763296693563461}
+{"call": 50601, "smiles": "CC(C)Cc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1", "score": -1.2945891618728638, "best_so_far": 0.09763296693563461}
+{"call": 50602, "smiles": "O=C([O-])Cc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1", "score": -1.420828938484192, "best_so_far": 0.09763296693563461}
+{"call": 50603, "smiles": "O=C(O)Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1", "score": -1.5140966176986694, "best_so_far": 0.09763296693563461}
+{"call": 50604, "smiles": "O=C(O)Cc1ccc(C(=O)Nc2nc3ccccc3s2)cc1", "score": -1.0499310493469238, "best_so_far": 0.09763296693563461}
+{"call": 50605, "smiles": "Cc1ccc(C(=O)N2CCC(C[NH+]3CC[C@H](C)C3)CC2)o1", "score": -1.2711082696914673, "best_so_far": 0.09763296693563461}
+{"call": 50606, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(N3CCSCC3)cc2)c1", "score": -0.9878020882606506, "best_so_far": 0.09763296693563461}
+{"call": 50607, "smiles": "COc1ccc(C[NH+]2CCN(c3nc4ccccc4s3)CC2)cc1", "score": -0.9481533765792847, "best_so_far": 0.09763296693563461}
+{"call": 50608, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(C)nn2)C[C@H]1c1ccccc1", "score": -0.9039314985275269, "best_so_far": 0.09763296693563461}
+{"call": 50609, "smiles": "Cc1cncc(O)c1C(=O)Nc1ccccc1-c1ccccc1", "score": -1.0341688394546509, "best_so_far": 0.09763296693563461}
+{"call": 50610, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7828648090362549, "best_so_far": 0.09763296693563461}
+{"call": 50611, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.38822999596595764, "best_so_far": 0.09763296693563461}
+{"call": 50612, "smiles": "O=C1C(=O)N(c2ccccc2)C(=O)N1Cc1ccc(Cl)cc1", "score": -1.0498790740966797, "best_so_far": 0.09763296693563461}
+{"call": 50613, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.837552011013031, "best_so_far": 0.09763296693563461}
+{"call": 50614, "smiles": "O=C(NCc1ccc(F)cc1)c1cn2cc(Br)ccc2[nH+]1", "score": -0.9993342161178589, "best_so_far": 0.09763296693563461}
+{"call": 50615, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.6679302453994751, "best_so_far": 0.09763296693563461}
+{"call": 50616, "smiles": "Cc1ccc(NC2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.253174901008606, "best_so_far": 0.09763296693563461}
+{"call": 50617, "smiles": "CC(C)N1CCN(C(=O)c2ccc(N3CCCCC3)nc2)CC1", "score": -0.9089421033859253, "best_so_far": 0.09763296693563461}
+{"call": 50618, "smiles": "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc([O-])cc2)CC1", "score": -0.9426078796386719, "best_so_far": 0.09763296693563461}
+{"call": 50619, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)on1", "score": -0.996466875076294, "best_so_far": 0.09763296693563461}
+{"call": 50620, "smiles": "Fc1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1", "score": -1.214352011680603, "best_so_far": 0.09763296693563461}
+{"call": 50621, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.1939727067947388, "best_so_far": 0.09763296693563461}
+{"call": 50622, "smiles": "Cc1nc2cc(CC(=O)NCc3ccccc3)ccc2o1", "score": -1.411283254623413, "best_so_far": 0.09763296693563461}
+{"call": 50623, "smiles": "Cc1c(C(=O)Nc2ccc(F)cc2Cl)cnn1-c1ccccc1", "score": -0.643149733543396, "best_so_far": 0.09763296693563461}
+{"call": 50624, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c(F)c1", "score": -0.9491322040557861, "best_so_far": 0.09763296693563461}
+{"call": 50625, "smiles": "O=C1NCCC[C@@H]1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.4569339752197266, "best_so_far": 0.09763296693563461}
+{"call": 50626, "smiles": "O=C([O-])[C@@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Br)C1", "score": -0.837161660194397, "best_so_far": 0.09763296693563461}
+{"call": 50627, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.2060909271240234, "best_so_far": 0.09763296693563461}
+{"call": 50628, "smiles": "C[C@H](CC(=O)NCc1ccc(F)c(Cl)c1)c1ccccc1", "score": -1.237707495689392, "best_so_far": 0.09763296693563461}
+{"call": 50629, "smiles": "O=C(Nc1ccc(Cl)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.8987419605255127, "best_so_far": 0.09763296693563461}
+{"call": 50630, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9439617395401001, "best_so_far": 0.09763296693563461}
+{"call": 50631, "smiles": "Clc1ccc(N2CCC(NCc3ccc(I)cc3)CC2)cc1", "score": -1.0514470338821411, "best_so_far": 0.09763296693563461}
+{"call": 50632, "smiles": "CCC(C)(C)C(=O)N[C@@H]1CCC[NH+](Cc2ccccc2)C1", "score": -1.5330830812454224, "best_so_far": 0.09763296693563461}
+{"call": 50633, "smiles": "CN(C)c1ccccc1C(=O)N1CCN(c2ccccn2)CC1", "score": -0.9925642013549805, "best_so_far": 0.09763296693563461}
+{"call": 50634, "smiles": "[NH3+]c1ccc(C(=O)NC2CCC(O)(c3ccccc3)CC2)cc1", "score": -1.4656957387924194, "best_so_far": 0.09763296693563461}
+{"call": 50635, "smiles": "O=C([C@@H]1CCCC[C@H]1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0095503330230713, "best_so_far": 0.09763296693563461}
+{"call": 50636, "smiles": "O=C(CCC(F)(F)F)N1CCC(c2ccc(N3CCOCC3)cc2)CC1", "score": -0.8474785089492798, "best_so_far": 0.09763296693563461}
+{"call": 50637, "smiles": "Cc1nc(C)c(C(=O)N2CCN(c3ccc(CN)cc3)CC2)s1", "score": -0.5968238711357117, "best_so_far": 0.09763296693563461}
+{"call": 50638, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9869595170021057, "best_so_far": 0.09763296693563461}
+{"call": 50639, "smiles": "O=C(c1cccc2ccc(F)cc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5505655407905579, "best_so_far": 0.09763296693563461}
+{"call": 50640, "smiles": "Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1", "score": -0.7686686515808105, "best_so_far": 0.09763296693563461}
+{"call": 50641, "smiles": "Nc1ccc(NC(=O)N2CCCN(c3ccccc3)CC2)cc1", "score": -1.3328709602355957, "best_so_far": 0.09763296693563461}
+{"call": 50642, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1822102069854736, "best_so_far": 0.09763296693563461}
+{"call": 50643, "smiles": "O=C(Nc1cnnn1-c1ccccc1)c1cc2ccccc2o1", "score": -1.1054399013519287, "best_so_far": 0.09763296693563461}
+{"call": 50644, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202174425125122, "best_so_far": 0.09763296693563461}
+{"call": 50645, "smiles": "O=C1C[C@H](C(=O)Nc2ccc(-c3ccccc3)cc2)CCN1", "score": -1.5152701139450073, "best_so_far": 0.09763296693563461}
+{"call": 50646, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565158128738403, "best_so_far": 0.09763296693563461}
+{"call": 50647, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0277003049850464, "best_so_far": 0.09763296693563461}
+{"call": 50648, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382942199707031, "best_so_far": 0.09763296693563461}
+{"call": 50649, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0480356216430664, "best_so_far": 0.09763296693563461}
+{"call": 50650, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)cn1", "score": -0.92697674036026, "best_so_far": 0.09763296693563461}
+{"call": 50651, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(I)cc2)cc1", "score": -1.332137107849121, "best_so_far": 0.09763296693563461}
+{"call": 50652, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8864750266075134, "best_so_far": 0.09763296693563461}
+{"call": 50653, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(Br)c(Cl)c2)CC1", "score": -0.8876568675041199, "best_so_far": 0.09763296693563461}
+{"call": 50654, "smiles": "CC(=O)c1cccc(NC(=O)N2CC[C@@H](C)[C@@H](C)C2)c1", "score": -1.1543337106704712, "best_so_far": 0.09763296693563461}
+{"call": 50655, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1", "score": -1.426668643951416, "best_so_far": 0.09763296693563461}
+{"call": 50656, "smiles": "O=C(NC(=O)N1CCc2cc(Cl)ccc2C1)c1ccccc1", "score": -1.0132417678833008, "best_so_far": 0.09763296693563461}
+{"call": 50657, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.1030288934707642, "best_so_far": 0.09763296693563461}
+{"call": 50658, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCOCC2)cc1", "score": -0.9554119110107422, "best_so_far": 0.09763296693563461}
+{"call": 50659, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1cc(F)ccc1F", "score": -0.9136410355567932, "best_so_far": 0.09763296693563461}
+{"call": 50660, "smiles": "O=CNc1ccc(N2CCCCC2)cc1", "score": -1.7511457204818726, "best_so_far": 0.09763296693563461}
+{"call": 50661, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.7573245763778687, "best_so_far": 0.09763296693563461}
+{"call": 50662, "smiles": "C[C@@H]1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.222860336303711, "best_so_far": 0.09763296693563461}
+{"call": 50663, "smiles": "C[C@H](CC(=O)Nc1ccc(-c2nn[n-]n2)cc1)c1ccccc1", "score": -1.0668648481369019, "best_so_far": 0.09763296693563461}
+{"call": 50664, "smiles": "Cc1cc(C(=O)N2C[C@@H](C)OC[C@H]2c2ccc(F)cc2)ccc1F", "score": -0.8116552233695984, "best_so_far": 0.09763296693563461}
+{"call": 50665, "smiles": "Cc1ccc(C)c(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c1", "score": -1.2075506448745728, "best_so_far": 0.09763296693563461}
+{"call": 50666, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.005069375038147, "best_so_far": 0.09763296693563461}
+{"call": 50667, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.9359610080718994, "best_so_far": 0.09763296693563461}
+{"call": 50668, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8633667230606079, "best_so_far": 0.09763296693563461}
+{"call": 50669, "smiles": "Cc1ccc(C(=O)N2CCN([C@@H](C)c3ccccc3)CC2)cc1", "score": -1.1513519287109375, "best_so_far": 0.09763296693563461}
+{"call": 50670, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8883025646209717, "best_so_far": 0.09763296693563461}
+{"call": 50671, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.265067219734192, "best_so_far": 0.09763296693563461}
+{"call": 50672, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c1", "score": -0.9590145945549011, "best_so_far": 0.09763296693563461}
+{"call": 50673, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.112207055091858, "best_so_far": 0.09763296693563461}
+{"call": 50674, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9531494975090027, "best_so_far": 0.09763296693563461}
+{"call": 50675, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0024662017822266, "best_so_far": 0.09763296693563461}
+{"call": 50676, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1", "score": -1.207040786743164, "best_so_far": 0.09763296693563461}
+{"call": 50677, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339515089988708, "best_so_far": 0.09763296693563461}
+{"call": 50678, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1Cl", "score": -0.7209938764572144, "best_so_far": 0.09763296693563461}
+{"call": 50679, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39887404441833496, "best_so_far": 0.09763296693563461}
+{"call": 50680, "smiles": "C[C@@H]1CN(C(=O)CN2CCN(c3ccc(F)cc3)CC2)C[C@H](C)O1", "score": -1.0104258060455322, "best_so_far": 0.09763296693563461}
+{"call": 50681, "smiles": "C[C@@H](Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.4240256547927856, "best_so_far": 0.09763296693563461}
+{"call": 50682, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3O)CC2)c1", "score": -1.2007042169570923, "best_so_far": 0.09763296693563461}
+{"call": 50683, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -0.9541178345680237, "best_so_far": 0.09763296693563461}
+{"call": 50684, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc1", "score": -1.0878112316131592, "best_so_far": 0.09763296693563461}
+{"call": 50685, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6918684840202332, "best_so_far": 0.09763296693563461}
+{"call": 50686, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6883047819137573, "best_so_far": 0.09763296693563461}
+{"call": 50687, "smiles": "O=C(c1ccc(F)cc1)C1C(=O)N(c2ccc(F)cc2)C1=O", "score": -0.8758768439292908, "best_so_far": 0.09763296693563461}
+{"call": 50688, "smiles": "CC1(C)CN(C(=O)c2ccc(O)cc2)CC[C@H]1c1ccc(F)cc1", "score": -0.8534048795700073, "best_so_far": 0.09763296693563461}
+{"call": 50689, "smiles": "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(F)cc1", "score": -0.7960513234138489, "best_so_far": 0.09763296693563461}
+{"call": 50690, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCN(c2ccccn2)CC1", "score": -0.8395771384239197, "best_so_far": 0.09763296693563461}
+{"call": 50691, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ncccc3F)C2)cc1", "score": -0.9390969276428223, "best_so_far": 0.09763296693563461}
+{"call": 50692, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.105400800704956, "best_so_far": 0.09763296693563461}
+{"call": 50693, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Br)cc1F", "score": -0.9903044700622559, "best_so_far": 0.09763296693563461}
+{"call": 50694, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)c1ccc2[nH]ncc2c1", "score": -1.0080430507659912, "best_so_far": 0.09763296693563461}
+{"call": 50695, "smiles": "C[NH+]1CC[C@@H](NC(=O)c2cccc(F)c2)C[C@H]1c1ccccc1", "score": -1.151046872138977, "best_so_far": 0.09763296693563461}
+{"call": 50696, "smiles": "Cc1cc([NH3+])ccc1C(=O)N[C@@H]1CCC[C@H](c2ccccc2)C1", "score": -1.0878798961639404, "best_so_far": 0.09763296693563461}
+{"call": 50697, "smiles": "CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(C)c(Br)c2)C1", "score": -0.9436777830123901, "best_so_far": 0.09763296693563461}
+{"call": 50698, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(F)c(C)c2)CC1", "score": -1.068760871887207, "best_so_far": 0.09763296693563461}
+{"call": 50699, "smiles": "CC(=O)N1CCC[C@H](C(=O)Nc2ccc(C)c(Br)c2)C1", "score": -0.9556602835655212, "best_so_far": 0.09763296693563461}
+{"call": 50700, "smiles": "CC(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2)CC1", "score": -0.9977641105651855, "best_so_far": 0.09763296693563461}
+{"call": 50701, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6256979703903198, "best_so_far": 0.09763296693563461}
+{"call": 50702, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4579482674598694, "best_so_far": 0.09763296693563461}
+{"call": 50703, "smiles": "O=C(c1cnc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4777412712574005, "best_so_far": 0.09763296693563461}
+{"call": 50704, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846429467201233, "best_so_far": 0.09763296693563461}
+{"call": 50705, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8266012072563171, "best_so_far": 0.09763296693563461}
+{"call": 50706, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.854259192943573, "best_so_far": 0.09763296693563461}
+{"call": 50707, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5964544415473938, "best_so_far": 0.09763296693563461}
+{"call": 50708, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8917270302772522, "best_so_far": 0.09763296693563461}
+{"call": 50709, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4672582447528839, "best_so_far": 0.09763296693563461}
+{"call": 50710, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "score": -0.5997942090034485, "best_so_far": 0.09763296693563461}
+{"call": 50711, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(F)cc4c3)CC2)cc1", "score": -0.616003692150116, "best_so_far": 0.09763296693563461}
+{"call": 50712, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.38842111825942993, "best_so_far": 0.09763296693563461}
+{"call": 50713, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.7887169122695923, "best_so_far": 0.09763296693563461}
+{"call": 50714, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7288952469825745, "best_so_far": 0.09763296693563461}
+{"call": 50715, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.728922426700592, "best_so_far": 0.09763296693563461}
+{"call": 50716, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289260625839233, "best_so_far": 0.09763296693563461}
+{"call": 50717, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1", "score": -0.8021299242973328, "best_so_far": 0.09763296693563461}
+{"call": 50718, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.808562695980072, "best_so_far": 0.09763296693563461}
+{"call": 50719, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1F", "score": -0.7076790928840637, "best_so_far": 0.09763296693563461}
+{"call": 50720, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8258039355278015, "best_so_far": 0.09763296693563461}
+{"call": 50721, "smiles": "Cc1cccnc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -0.9382063150405884, "best_so_far": 0.09763296693563461}
+{"call": 50722, "smiles": "O=C(NC1CCN(c2ncccc2F)CC1)c1ccc(Br)cc1", "score": -0.7740810513496399, "best_so_far": 0.09763296693563461}
+{"call": 50723, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8921915888786316, "best_so_far": 0.09763296693563461}
+{"call": 50724, "smiles": "O=C(c1ccc(O)cc1)N1CCC(Nc2ccccc2Cl)CC1", "score": -1.0062448978424072, "best_so_far": 0.09763296693563461}
+{"call": 50725, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0776004791259766, "best_so_far": 0.09763296693563461}
+{"call": 50726, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -0.9975839853286743, "best_so_far": 0.09763296693563461}
+{"call": 50727, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)c(Cl)c1", "score": -0.8715123534202576, "best_so_far": 0.09763296693563461}
+{"call": 50728, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1Cl", "score": -1.0114028453826904, "best_so_far": 0.09763296693563461}
+{"call": 50729, "smiles": "Cc1ccc(C(=O)N2CCc3cnc(-c4ccc(F)cc4)nc3C2)cc1", "score": -0.49088844656944275, "best_so_far": 0.09763296693563461}
+{"call": 50730, "smiles": "O=C(c1ccc(-c2ccc(O)cc2)cc1)N1CCOC2(CC[NH2+]CC2)C1", "score": -1.1896965503692627, "best_so_far": 0.09763296693563461}
+{"call": 50731, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCOC4(CCOCC4)C3)cc2)cc1", "score": -1.2420737743377686, "best_so_far": 0.09763296693563461}
+{"call": 50732, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCc2cc(O)ccc2C1", "score": -0.6840960383415222, "best_so_far": 0.09763296693563461}
+{"call": 50733, "smiles": "O=C(NCCCCc1ccccc1)N1CCC2(CC1)OCCO2", "score": -1.5925602912902832, "best_so_far": 0.09763296693563461}
+{"call": 50734, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCNC3=O)cc2)CC1", "score": -1.1297639608383179, "best_so_far": 0.09763296693563461}
+{"call": 50735, "smiles": "Cc1ccc(-c2ccccc2)c(NCc2ccc(Br)cc2)n1", "score": -0.9851052761077881, "best_so_far": 0.09763296693563461}
+{"call": 50736, "smiles": "O=[N+]([O-])c1cccc(-c2noc(-c3ccc(-c4ccccc4)cc3)n2)c1", "score": -0.9117658138275146, "best_so_far": 0.09763296693563461}
+{"call": 50737, "smiles": "Cc1cccnc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9881277084350586, "best_so_far": 0.09763296693563461}
+{"call": 50738, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1ccc(-n2cccn2)cc1", "score": -1.182939052581787, "best_so_far": 0.09763296693563461}
+{"call": 50739, "smiles": "CS(=O)(=O)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.1824300289154053, "best_so_far": 0.09763296693563461}
+{"call": 50740, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0301997661590576, "best_so_far": 0.09763296693563461}
+{"call": 50741, "smiles": "O=C(C[NH+]1CCC[C@H](c2ccccc2)C1)Nc1ccccc1F", "score": -1.4666121006011963, "best_so_far": 0.09763296693563461}
+{"call": 50742, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1341112852096558, "best_so_far": 0.09763296693563461}
+{"call": 50743, "smiles": "Cc1cc(NCc2ccc(F)cc2Cl)n(-c2ccccc2)n1", "score": -0.8234168291091919, "best_so_far": 0.09763296693563461}
+{"call": 50744, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC[C@@H](Nc2ncccc2Br)C1", "score": -0.7800253629684448, "best_so_far": 0.09763296693563461}
+{"call": 50745, "smiles": "Cc1cc2cc(C(=O)NCc3ccc(F)cc3)ccc2o1", "score": -1.3026399612426758, "best_so_far": 0.09763296693563461}
+{"call": 50746, "smiles": "Cc1ncc(CC(=O)Nc2cccc(-c3nn[n-]n3)c2)s1", "score": -0.9536024332046509, "best_so_far": 0.09763296693563461}
+{"call": 50747, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(O)c1", "score": -1.2442295551300049, "best_so_far": 0.09763296693563461}
+{"call": 50748, "smiles": "CC(C)(C)CC(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.5536744594573975, "best_so_far": 0.09763296693563461}
+{"call": 50749, "smiles": "Cc1ccc(CNc2cc(-c3ccccc3)nc(N)n2)cc1", "score": -1.1561206579208374, "best_so_far": 0.09763296693563461}
+{"call": 50750, "smiles": "COc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.4082698822021484, "best_so_far": 0.09763296693563461}
+{"call": 50751, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.286049485206604, "best_so_far": 0.09763296693563461}
+{"call": 50752, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)C1CC(F)(F)C1", "score": -1.3082327842712402, "best_so_far": 0.09763296693563461}
+{"call": 50753, "smiles": "CC[C@@H](O)C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.3543665409088135, "best_so_far": 0.09763296693563461}
+{"call": 50754, "smiles": "Cc1cccc([C@@H]2CCCCN2C(=O)N[C@@H]2CCCC[C@H]2O)c1", "score": -1.0965073108673096, "best_so_far": 0.09763296693563461}
+{"call": 50755, "smiles": "Cc1ccc(-c2nc(O)cc(NCc3ccccc3)n2)cc1", "score": -1.1531404256820679, "best_so_far": 0.09763296693563461}
+{"call": 50756, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)n[nH]1", "score": -1.0685938596725464, "best_so_far": 0.09763296693563461}
+{"call": 50757, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Br)cc2)CCN1C[C@H]1CCCCO1", "score": -1.2505102157592773, "best_so_far": 0.09763296693563461}
+{"call": 50758, "smiles": "CN(C(=O)c1ccc(N2CCOCC2)cc1)c1ccc(F)cc1", "score": -1.1210782527923584, "best_so_far": 0.09763296693563461}
+{"call": 50759, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1823160648345947, "best_so_far": 0.09763296693563461}
+{"call": 50760, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.8015366792678833, "best_so_far": 0.09763296693563461}
+{"call": 50761, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.210063099861145, "best_so_far": 0.09763296693563461}
+{"call": 50762, "smiles": "C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1", "score": -1.4488768577575684, "best_so_far": 0.09763296693563461}
+{"call": 50763, "smiles": "COc1ccc(C(=O)N2CCC[C@H](c3cccc(Br)c3)C2)cn1", "score": -0.9821354746818542, "best_so_far": 0.09763296693563461}
+{"call": 50764, "smiles": "O=C(N[C@H]1CCC2(CCC2)C1)c1ccc(C2CCCC2)o1", "score": -1.5083469152450562, "best_so_far": 0.09763296693563461}
+{"call": 50765, "smiles": "O=C(c1ccccc1)N1CCC(N[C@@H]2CC23CCOCC3)CC1", "score": -1.4338115453720093, "best_so_far": 0.09763296693563461}
+{"call": 50766, "smiles": "CCCCC(=O)N[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1", "score": -1.36188805103302, "best_so_far": 0.09763296693563461}
+{"call": 50767, "smiles": "O=C(c1ccccc1O)N1CCC(Nc2ccc(Cl)cc2)CC1", "score": -1.0365357398986816, "best_so_far": 0.09763296693563461}
+{"call": 50768, "smiles": "O=C([O-])NCCC(=O)NCc1cccc(Cl)c1", "score": -1.6344398260116577, "best_so_far": 0.09763296693563461}
+{"call": 50769, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2874155044555664, "best_so_far": 0.09763296693563461}
+{"call": 50770, "smiles": "O=C(CC1CCCCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.3156657218933105, "best_so_far": 0.09763296693563461}
+{"call": 50771, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4149439334869385, "best_so_far": 0.09763296693563461}
+{"call": 50772, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2695226669311523, "best_so_far": 0.09763296693563461}
+{"call": 50773, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.3037099838256836, "best_so_far": 0.09763296693563461}
+{"call": 50774, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Br)cc3)nc2)cc1", "score": -0.9748681783676147, "best_so_far": 0.09763296693563461}
+{"call": 50775, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(Cl)nc3)sc2c1", "score": -0.8333368301391602, "best_so_far": 0.09763296693563461}
+{"call": 50776, "smiles": "Clc1ccc(-c2ccc(NCc3ccc(I)cc3)cc2)cc1", "score": -1.0409220457077026, "best_so_far": 0.09763296693563461}
+{"call": 50777, "smiles": "Cn1cc(CC(=O)Nc2nc(-c3ccccc3)cs2)cn1", "score": -1.175227165222168, "best_so_far": 0.09763296693563461}
+{"call": 50778, "smiles": "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.2514108419418335, "best_so_far": 0.09763296693563461}
+{"call": 50779, "smiles": "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.2610256671905518, "best_so_far": 0.09763296693563461}
+{"call": 50780, "smiles": "c1ccc(Cc2noc(-c3ccc(-c4ccccc4)cc3)n2)cc1", "score": -1.393371343612671, "best_so_far": 0.09763296693563461}
+{"call": 50781, "smiles": "Cc1ccc(-c2nnc(NC(=O)Cc3cncs3)s2)cc1", "score": -0.989414632320404, "best_so_far": 0.09763296693563461}
+{"call": 50782, "smiles": "Cc1nc(CC(=O)N[C@H]2CCO[C@H]2c2ccccc2)cs1", "score": -1.3202776908874512, "best_so_far": 0.09763296693563461}
+{"call": 50783, "smiles": "Cc1ccccc1NC(=O)CCc1noc(-c2ccccc2)n1", "score": -1.2560795545578003, "best_so_far": 0.09763296693563461}
+{"call": 50784, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(O)nc2)cc1", "score": -1.5838874578475952, "best_so_far": 0.09763296693563461}
+{"call": 50785, "smiles": "Cc1ccc(C(=O)N2CCC[C@H]2Cc2cccc(F)c2)o1", "score": -1.3652560710906982, "best_so_far": 0.09763296693563461}
+{"call": 50786, "smiles": "Fc1cc(Br)ccc1C[NH2+][C@@H]1CCN(c2cccc(Br)c2)C1", "score": -0.707949697971344, "best_so_far": 0.09763296693563461}
+{"call": 50787, "smiles": "CC[NH+]1CCN(C(=O)C2CCN(c3cccc(C)c3)CC2)CC1", "score": -1.0699058771133423, "best_so_far": 0.09763296693563461}
+{"call": 50788, "smiles": "Cc1cccc(C[C@H]2CCN(C(=O)c3ccc(C)s3)C2)c1", "score": -1.1640853881835938, "best_so_far": 0.09763296693563461}
+{"call": 50789, "smiles": "Cc1ccc(CNc2ccccc2N2CCN(C)CC2)cc1", "score": -1.2890563011169434, "best_so_far": 0.09763296693563461}
+{"call": 50790, "smiles": "Nc1ccc(CNC(=O)C[C@@H](O)c2ccc(F)cc2)cc1", "score": -1.4132168292999268, "best_so_far": 0.09763296693563461}
+{"call": 50791, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)CCCC2", "score": -1.0594136714935303, "best_so_far": 0.09763296693563461}
+{"call": 50792, "smiles": "Cc1cccc(CNc2ccccc2-c2ccc(Br)cc2)c1", "score": -1.263718843460083, "best_so_far": 0.09763296693563461}
+{"call": 50793, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(c2ccccc2Cl)C1", "score": -0.836903989315033, "best_so_far": 0.09763296693563461}
+{"call": 50794, "smiles": "CC(C)(C)C(=O)N1CCC[C@@H](NC(=O)c2ccccc2O)C1", "score": -1.1093931198120117, "best_so_far": 0.09763296693563461}
+{"call": 50795, "smiles": "Cc1cccnc1NC(=O)N1CCC[C@H](c2cccc(Cl)c2)C1", "score": -0.9425371289253235, "best_so_far": 0.09763296693563461}
+{"call": 50796, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3F)C2)cc1", "score": -1.0881227254867554, "best_so_far": 0.09763296693563461}
+{"call": 50797, "smiles": "Cc1cc(Br)ccc1-c1nc(COc2cccc(N)c2)no1", "score": -0.8764945864677429, "best_so_far": 0.09763296693563461}
+{"call": 50798, "smiles": "Cn1cc(C(=O)N2CC[C@H](Cc3cccc(Br)c3)C2)cn1", "score": -1.0413110256195068, "best_so_far": 0.09763296693563461}
+{"call": 50799, "smiles": "Oc1ccc(CSc2nnc(-c3cccc(Cl)c3)o2)c(F)c1", "score": -0.8087433576583862, "best_so_far": 0.09763296693563461}
+{"call": 50800, "smiles": "Cc1cc(F)ccc1-c1noc(COc2cccc(F)c2)n1", "score": -0.9722709655761719, "best_so_far": 0.09763296693563461}
+{"call": 50801, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(O)cc3)ccc2o1", "score": -1.1915353536605835, "best_so_far": 0.09763296693563461}
+{"call": 50802, "smiles": "O=C(NCc1ccc(Br)cc1)c1cc2ccc(Br)cc2o1", "score": -1.0400086641311646, "best_so_far": 0.09763296693563461}
+{"call": 50803, "smiles": "O=C(NCc1cccc(Br)c1)c1ccc2c(c1)OCCO2", "score": -1.3560106754302979, "best_so_far": 0.09763296693563461}
+{"call": 50804, "smiles": "O=C(NCc1ccc(Br)cc1)c1cc2ccc(F)cc2[nH]1", "score": -1.0428248643875122, "best_so_far": 0.09763296693563461}
+{"call": 50805, "smiles": "CN1CC[NH+](C[C@H]2CCCN(C(=O)c3ccccc3Cl)C2)CC1", "score": -0.9702141880989075, "best_so_far": 0.09763296693563461}
+{"call": 50806, "smiles": "CCCC(=O)N1CCC[C@H](NC(=O)c2ccc(F)cc2F)C1", "score": -0.9664806127548218, "best_so_far": 0.09763296693563461}
+{"call": 50807, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.9810701012611389, "best_so_far": 0.09763296693563461}
+{"call": 50808, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2F)C1)c1ccccn1", "score": -0.953497052192688, "best_so_far": 0.09763296693563461}
+{"call": 50809, "smiles": "CC(C)(C)C(=O)N1CCC[C@@H](NC(=O)c2cccnc2Br)C1", "score": -0.7402583360671997, "best_so_far": 0.09763296693563461}
+{"call": 50810, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCCN(c2ccccc2F)C1", "score": -0.9860423803329468, "best_so_far": 0.09763296693563461}
+{"call": 50811, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ncccc1O", "score": -1.0720157623291016, "best_so_far": 0.09763296693563461}
+{"call": 50812, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9032885432243347, "best_so_far": 0.09763296693563461}
+{"call": 50813, "smiles": "Nc1ccc(CNc2ccc(-c3ccc(O)cc3)cc2)cc1", "score": -1.3580200672149658, "best_so_far": 0.09763296693563461}
+{"call": 50814, "smiles": "Clc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.077223539352417, "best_so_far": 0.09763296693563461}
+{"call": 50815, "smiles": "Oc1ccc(-c2ccc(NCc3ccc(F)cc3)cc2)cc1", "score": -1.331241488456726, "best_so_far": 0.09763296693563461}
+{"call": 50816, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.9300793409347534, "best_so_far": 0.09763296693563461}
+{"call": 50817, "smiles": "Cc1ncc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "score": -0.9519630074501038, "best_so_far": 0.09763296693563461}
+{"call": 50818, "smiles": "Cc1nc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)cs1", "score": -0.9665836095809937, "best_so_far": 0.09763296693563461}
+{"call": 50819, "smiles": "Cc1ccc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "score": -1.1638906002044678, "best_so_far": 0.09763296693563461}
+{"call": 50820, "smiles": "Cn1cc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)cn1", "score": -1.1126827001571655, "best_so_far": 0.09763296693563461}
+{"call": 50821, "smiles": "O=C(c1ccc(F)cc1)N1CCC(NC2CCCCCC2)CC1", "score": -1.1611053943634033, "best_so_far": 0.09763296693563461}
+{"call": 50822, "smiles": "CCCCC(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1", "score": -1.3604472875595093, "best_so_far": 0.09763296693563461}
+{"call": 50823, "smiles": "Cc1ccc(C(=O)N2CCC(NC(=O)CCCN)CC2)cc1", "score": -1.452022671699524, "best_so_far": 0.09763296693563461}
+{"call": 50824, "smiles": "CCCCC(=O)N[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1", "score": -1.259373664855957, "best_so_far": 0.09763296693563461}
+{"call": 50825, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1759464740753174, "best_so_far": 0.09763296693563461}
+{"call": 50826, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)cc1", "score": -1.1388463973999023, "best_so_far": 0.09763296693563461}
+{"call": 50827, "smiles": "Cc1ccc([C@@H]2C[C@H]([NH2+]Cc3ccc(Br)cc3)CCO2)cc1", "score": -1.2744250297546387, "best_so_far": 0.09763296693563461}
+{"call": 50828, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Br)cc3)cn2)cc1", "score": -1.0238213539123535, "best_so_far": 0.09763296693563461}
+{"call": 50829, "smiles": "CC(C)(C)C(=O)N1CCC[C@H](NC(=O)c2ccccc2Cl)C1", "score": -0.8735247254371643, "best_so_far": 0.09763296693563461}
+{"call": 50830, "smiles": "CC(C)(C)C(=O)N1CCC[C@H](NC(=O)c2ccccc2F)C1", "score": -0.9815556406974792, "best_so_far": 0.09763296693563461}
+{"call": 50831, "smiles": "CC(C)(C)C(=O)N1CCC[C@H](NC(=O)c2ccccc2Cl)C1", "score": -0.8933649659156799, "best_so_far": 0.09763296693563461}
+{"call": 50832, "smiles": "CC(C)(C)C(=O)N1CCC[C@H](NC(=O)c2ccccc2N)C1", "score": -1.0080358982086182, "best_so_far": 0.09763296693563461}
+{"call": 50833, "smiles": "Fc1cccc(-c2nnc(SCc3ccc(F)cc3Cl)o2)c1", "score": -0.6846485733985901, "best_so_far": 0.09763296693563461}
+{"call": 50834, "smiles": "Fc1cccc(-c2nnc(SCc3ccc(F)cc3Cl)o2)c1", "score": -0.7037150859832764, "best_so_far": 0.09763296693563461}
+{"call": 50835, "smiles": "Fc1cccc(-c2nnc(SCc3ccc(F)cc3F)o2)c1", "score": -0.8689625859260559, "best_so_far": 0.09763296693563461}
+{"call": 50836, "smiles": "Cc1cc(F)ccc1OCc1nnc(-c2cccc(F)c2)o1", "score": -0.9787786602973938, "best_so_far": 0.09763296693563461}
+{"call": 50837, "smiles": "Cc1cccc(-c2noc(COc3ccc(C)cc3F)n2)c1", "score": -1.0449697971343994, "best_so_far": 0.09763296693563461}
+{"call": 50838, "smiles": "Fc1ccc(-c2noc(COc3cccc(Br)c3)n2)c(F)c1", "score": -0.9164438247680664, "best_so_far": 0.09763296693563461}
+{"call": 50839, "smiles": "Clc1cccc(OCc2nc(-c3ccc(Br)cc3Cl)no2)c1", "score": -0.6934766173362732, "best_so_far": 0.09763296693563461}
+{"call": 50840, "smiles": "Fc1cc(Br)ccc1OCc1nc(-c2cccc(Cl)c2)no1", "score": -0.7662678360939026, "best_so_far": 0.09763296693563461}
+{"call": 50841, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1", "score": -1.033063292503357, "best_so_far": 0.09763296693563461}
+{"call": 50842, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N1CCC[C@H](Oc2ccc(Cl)cc2)C1", "score": -1.0328799486160278, "best_so_far": 0.09763296693563461}
+{"call": 50843, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)[C@H]1CCCC[C@@H]1F", "score": -0.8820165395736694, "best_so_far": 0.09763296693563461}
+{"call": 50844, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9048067927360535, "best_so_far": 0.09763296693563461}
+{"call": 50845, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.8667484521865845, "best_so_far": 0.09763296693563461}
+{"call": 50846, "smiles": "Clc1ccc(CNc2cc(-c3ccc(Br)cc3)ncn2)cc1", "score": -0.8526625633239746, "best_so_far": 0.09763296693563461}
+{"call": 50847, "smiles": "Cn1nc(-c2ccc(F)cc2)cc1NCc1ccc(Br)cc1", "score": -0.7965495586395264, "best_so_far": 0.09763296693563461}
+{"call": 50848, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(O)cc3)cc2)cc1", "score": -1.415762186050415, "best_so_far": 0.09763296693563461}
+{"call": 50849, "smiles": "Cc1ncc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "score": -1.0244332551956177, "best_so_far": 0.09763296693563461}
+{"call": 50850, "smiles": "Cc1ccc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "score": -1.080579400062561, "best_so_far": 0.09763296693563461}
+{"call": 50851, "smiles": "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "score": -0.8303416967391968, "best_so_far": 0.09763296693563461}
+{"call": 50852, "smiles": "Cc1cc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)no1", "score": -1.1761091947555542, "best_so_far": 0.09763296693563461}
+{"call": 50853, "smiles": "Cc1cccnc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8906936049461365, "best_so_far": 0.09763296693563461}
+{"call": 50854, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccncc1F", "score": -0.818245530128479, "best_so_far": 0.09763296693563461}
+{"call": 50855, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9535980224609375, "best_so_far": 0.09763296693563461}
+{"call": 50856, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1Cl", "score": -0.7286241054534912, "best_so_far": 0.09763296693563461}
+{"call": 50857, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.085010290145874, "best_so_far": 0.09763296693563461}
+{"call": 50858, "smiles": "CCCC(=O)N1CCC[C@@H](NC(=O)c2ccc(C)cc2O)C1", "score": -1.2462406158447266, "best_so_far": 0.09763296693563461}
+{"call": 50859, "smiles": "CCCC(=O)N1CCC[C@@H](NC(=O)c2ccc(N)cc2F)C1", "score": -1.0154763460159302, "best_so_far": 0.09763296693563461}
+{"call": 50860, "smiles": "CCCCC(=O)N1CCC[C@@H](NC(=O)c2ccc(C)cc2)C1", "score": -1.3507635593414307, "best_so_far": 0.09763296693563461}
+{"call": 50861, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1F", "score": -1.4796494245529175, "best_so_far": 0.09763296693563461}
+{"call": 50862, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCCC[C@@H]1c1ccccc1", "score": -0.8214757442474365, "best_so_far": 0.09763296693563461}
+{"call": 50863, "smiles": "Cc1ccc([C@@H](C)[NH+]2CCN(C(=O)C3CCCCC3)CC2)cc1", "score": -1.0907378196716309, "best_so_far": 0.09763296693563461}
+{"call": 50864, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -0.7347807884216309, "best_so_far": 0.09763296693563461}
+{"call": 50865, "smiles": "c1ccc(-c2n[nH]cc2C[NH+]2CCN(c3ccccc3)CC2)cc1", "score": -1.2335641384124756, "best_so_far": 0.09763296693563461}
+{"call": 50866, "smiles": "CC1(C)CC[C@@H](NC(=O)Nc2ccc3c(c2)OCCO3)C1", "score": -1.4348429441452026, "best_so_far": 0.09763296693563461}
+{"call": 50867, "smiles": "C[C@@H]1CN(c2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@@H](C)O1", "score": -1.0305206775665283, "best_so_far": 0.09763296693563461}
+{"call": 50868, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(N)cc3)ccc2o1", "score": -1.1080249547958374, "best_so_far": 0.09763296693563461}
+{"call": 50869, "smiles": "Cc1ccc(CNc2cc(-c3ccc(C)cc3)ncn2)cc1", "score": -1.1182177066802979, "best_so_far": 0.09763296693563461}
+{"call": 50870, "smiles": "O=C(NC1CCCCCC1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -1.0953078269958496, "best_so_far": 0.09763296693563461}
+{"call": 50871, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(Cl)c2)no1", "score": -1.2704702615737915, "best_so_far": 0.09763296693563461}
+{"call": 50872, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.023758053779602, "best_so_far": 0.09763296693563461}
+{"call": 50873, "smiles": "Nc1ccc(OCCn2c(S)nnc2-c2ccccc2)cc1", "score": -1.1203452348709106, "best_so_far": 0.09763296693563461}
+{"call": 50874, "smiles": "Fc1ccc(CN2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "score": -1.1501226425170898, "best_so_far": 0.09763296693563461}
+{"call": 50875, "smiles": "Nc1ccc(N2CCC(OCc3cccc(Cl)c3)CC2)cc1", "score": -1.2128238677978516, "best_so_far": 0.09763296693563461}
+{"call": 50876, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cc1", "score": -1.299233317375183, "best_so_far": 0.09763296693563461}
+{"call": 50877, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Cl)cc2)C1", "score": -1.2352186441421509, "best_so_far": 0.09763296693563461}
+{"call": 50878, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.942172110080719, "best_so_far": 0.09763296693563461}
+{"call": 50879, "smiles": "CCc1ccc(NC(=O)N2CCC3(CC2)CC(C)O3)cc1", "score": -1.5354658365249634, "best_so_far": 0.09763296693563461}
+{"call": 50880, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1410011053085327, "best_so_far": 0.09763296693563461}
+{"call": 50881, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(F)cc2o1", "score": -1.110067367553711, "best_so_far": 0.09763296693563461}
+{"call": 50882, "smiles": "Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(O)cc1", "score": -1.1390678882598877, "best_so_far": 0.09763296693563461}
+{"call": 50883, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.415510892868042, "best_so_far": 0.09763296693563461}
+{"call": 50884, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3noc(C)n3)cc2)no1", "score": -1.161393404006958, "best_so_far": 0.09763296693563461}
+{"call": 50885, "smiles": "CC(C)c1ccccc1NC(=O)C[NH+]1C[C@@H](C)O[C@H](C)C1", "score": -1.3244812488555908, "best_so_far": 0.09763296693563461}
+{"call": 50886, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2)cc1", "score": -1.060160517692566, "best_so_far": 0.09763296693563461}
+{"call": 50887, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3O)cc2)CC1", "score": -1.0097330808639526, "best_so_far": 0.09763296693563461}
+{"call": 50888, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "score": -0.8154468536376953, "best_so_far": 0.09763296693563461}
+{"call": 50889, "smiles": "O=C(Cc1ccn[nH]1)Nc1cnn(-c2ccc(F)cc2)c1", "score": -1.4394733905792236, "best_so_far": 0.09763296693563461}
+{"call": 50890, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.1257476806640625, "best_so_far": 0.09763296693563461}
+{"call": 50891, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1006455421447754, "best_so_far": 0.09763296693563461}
+{"call": 50892, "smiles": "CC1CN(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.3545867204666138, "best_so_far": 0.09763296693563461}
+{"call": 50893, "smiles": "O=C(NCc1ccc(Cl)cn1)c1coc2ccc(F)cc12", "score": -0.8767603635787964, "best_so_far": 0.09763296693563461}
+{"call": 50894, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(F)cc2s1", "score": -0.9250592589378357, "best_so_far": 0.09763296693563461}
+{"call": 50895, "smiles": "O=C(NCCC(F)(F)F)N1CCC[C@H]1c1ccc(Cl)cc1", "score": -0.9822798371315002, "best_so_far": 0.09763296693563461}
+{"call": 50896, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0290350914001465, "best_so_far": 0.09763296693563461}
+{"call": 50897, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.0658615827560425, "best_so_far": 0.09763296693563461}
+{"call": 50898, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.1081748008728027, "best_so_far": 0.09763296693563461}
+{"call": 50899, "smiles": "O=C(N[C@@H]1CC12CCC2)[C@@H]1CCN(c2ccc(Br)cc2)C1", "score": -0.990585446357727, "best_so_far": 0.09763296693563461}
+{"call": 50900, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1", "score": -1.387480616569519, "best_so_far": 0.09763296693563461}
+{"call": 50901, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)n[nH]1", "score": -1.0068540573120117, "best_so_far": 0.09763296693563461}
+{"call": 50902, "smiles": "O=C(NCCC(F)(F)F)[C@H]1CCCN1c1ccc(Cl)cc1", "score": -0.8831098675727844, "best_so_far": 0.09763296693563461}
+{"call": 50903, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c(Cl)c1", "score": -0.9646766185760498, "best_so_far": 0.09763296693563461}
+{"call": 50904, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)c1cc2ccccc2[nH]1", "score": -1.1231430768966675, "best_so_far": 0.09763296693563461}
+{"call": 50905, "smiles": "O=C(c1ccc2ccc(O)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.578275203704834, "best_so_far": 0.09763296693563461}
+{"call": 50906, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.020174264907837, "best_so_far": 0.09763296693563461}
+{"call": 50907, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.593073308467865, "best_so_far": 0.09763296693563461}
+{"call": 50908, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.1013715267181396, "best_so_far": 0.09763296693563461}
+{"call": 50909, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.1044825315475464, "best_so_far": 0.09763296693563461}
+{"call": 50910, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1", "score": -1.0262885093688965, "best_so_far": 0.09763296693563461}
+{"call": 50911, "smiles": "O=C(N[C@@H]1CCO[C@H](C2CCCCC2)C1)c1ccc(F)cc1O", "score": -1.198608160018921, "best_so_far": 0.09763296693563461}
+{"call": 50912, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)nc2)cc1", "score": -1.355852723121643, "best_so_far": 0.09763296693563461}
+{"call": 50913, "smiles": "CC1(C)CCN(C(=O)Nc2ccnn2-c2ccccc2)C1", "score": -1.375020980834961, "best_so_far": 0.09763296693563461}
+{"call": 50914, "smiles": "Cc1nc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)cs1", "score": -0.883263885974884, "best_so_far": 0.09763296693563461}
+{"call": 50915, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -1.1024805307388306, "best_so_far": 0.09763296693563461}
+{"call": 50916, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.10011625289917, "best_so_far": 0.09763296693563461}
+{"call": 50917, "smiles": "C[C@H]1CN(C(=O)c2ccccc2Cl)CC[NH+]1Cc1ccccc1", "score": -1.0056021213531494, "best_so_far": 0.09763296693563461}
+{"call": 50918, "smiles": "CC1CN(C(=O)c2ccc(C(C)(C)CC(=O)O)cc2)CC(C)O1", "score": -1.3205186128616333, "best_so_far": 0.09763296693563461}
+{"call": 50919, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(C(=O)[O-])cc2)C[C@H](C)O1", "score": -1.452430248260498, "best_so_far": 0.09763296693563461}
+{"call": 50920, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(C(=O)[O-])cc2)C[C@H](C)O1", "score": -1.5503768920898438, "best_so_far": 0.09763296693563461}
+{"call": 50921, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.8902314901351929, "best_so_far": 0.09763296693563461}
+{"call": 50922, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.467179775238037, "best_so_far": 0.09763296693563461}
+{"call": 50923, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8603033423423767, "best_so_far": 0.09763296693563461}
+{"call": 50924, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(O)cc1", "score": -1.4036482572555542, "best_so_far": 0.09763296693563461}
+{"call": 50925, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)nc1", "score": -1.0661630630493164, "best_so_far": 0.09763296693563461}
+{"call": 50926, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.9291629791259766, "best_so_far": 0.09763296693563461}
+{"call": 50927, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1630738973617554, "best_so_far": 0.09763296693563461}
+{"call": 50928, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9823455810546875, "best_so_far": 0.09763296693563461}
+{"call": 50929, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1377006769180298, "best_so_far": 0.09763296693563461}
+{"call": 50930, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)C2CCCO2)CC1", "score": -1.211869716644287, "best_so_far": 0.09763296693563461}
+{"call": 50931, "smiles": "CCc1cccnc1N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8924601078033447, "best_so_far": 0.09763296693563461}
+{"call": 50932, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.43330100178718567, "best_so_far": 0.09763296693563461}
+{"call": 50933, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)on1", "score": -1.112560510635376, "best_so_far": 0.09763296693563461}
+{"call": 50934, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0275299549102783, "best_so_far": 0.09763296693563461}
+{"call": 50935, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0706905126571655, "best_so_far": 0.09763296693563461}
+{"call": 50936, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1432851552963257, "best_so_far": 0.09763296693563461}
+{"call": 50937, "smiles": "NS(=O)(=O)c1ccccc1C(=O)NCc1ccc(Br)cc1", "score": -1.2158043384552002, "best_so_far": 0.09763296693563461}
+{"call": 50938, "smiles": "O=C(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1F", "score": -1.0457789897918701, "best_so_far": 0.09763296693563461}
+{"call": 50939, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2[nH]1", "score": -0.9495342969894409, "best_so_far": 0.09763296693563461}
+{"call": 50940, "smiles": "Cc1ccc(CNC(=O)c2coc3cc(I)ccc23)cn1", "score": -0.8809402585029602, "best_so_far": 0.09763296693563461}
+{"call": 50941, "smiles": "CCCCC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(F)cc1", "score": -1.3471040725708008, "best_so_far": 0.09763296693563461}
+{"call": 50942, "smiles": "O=C([O-])c1ccc(NC(=O)N2CCC[C@@H]3CCC[C@@H]3C2)cc1", "score": -1.0289808511734009, "best_so_far": 0.09763296693563461}
+{"call": 50943, "smiles": "Nc1ccc(NC(=O)[C@@H]2CCCCN2CC(F)(F)F)cc1", "score": -1.0100586414337158, "best_so_far": 0.09763296693563461}
+{"call": 50944, "smiles": "CC1(C)CCCCN1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -0.9906440377235413, "best_so_far": 0.09763296693563461}
+{"call": 50945, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9767075181007385, "best_so_far": 0.09763296693563461}
+{"call": 50946, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2367033958435059, "best_so_far": 0.09763296693563461}
+{"call": 50947, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.126516342163086, "best_so_far": 0.09763296693563461}
+{"call": 50948, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1175090074539185, "best_so_far": 0.09763296693563461}
+{"call": 50949, "smiles": "C[C@@H]1CN(c2ccc(Cl)cc2)CC[C@H]1NC(=O)c1ccccc1", "score": -0.973452627658844, "best_so_far": 0.09763296693563461}
+{"call": 50950, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.0264382362365723, "best_so_far": 0.09763296693563461}
+{"call": 50951, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0593656301498413, "best_so_far": 0.09763296693563461}
+{"call": 50952, "smiles": "Cc1cccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)c1", "score": -1.5500388145446777, "best_so_far": 0.09763296693563461}
+{"call": 50953, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(Br)cc3)oc2c1", "score": -1.0872118473052979, "best_so_far": 0.09763296693563461}
+{"call": 50954, "smiles": "Cc1ccc2occ(C(=O)NCc3ccc(N)cc3)c2c1", "score": -1.1539825201034546, "best_so_far": 0.09763296693563461}
+{"call": 50955, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(F)cc2s1", "score": -0.8604378700256348, "best_so_far": 0.09763296693563461}
+{"call": 50956, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(Br)cc2o1", "score": -1.1223074197769165, "best_so_far": 0.09763296693563461}
+{"call": 50957, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36111536622047424, "best_so_far": 0.09763296693563461}
+{"call": 50958, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45692676305770874, "best_so_far": 0.09763296693563461}
+{"call": 50959, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c4cccnc34)CC2)cc1", "score": -0.5611065030097961, "best_so_far": 0.09763296693563461}
+{"call": 50960, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3817121386528015, "best_so_far": 0.09763296693563461}
+{"call": 50961, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "score": -1.0198211669921875, "best_so_far": 0.09763296693563461}
+{"call": 50962, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2nc(O)[nH]c2c1", "score": -0.9690355062484741, "best_so_far": 0.09763296693563461}
+{"call": 50963, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(F)cc2[nH]1", "score": -1.1412349939346313, "best_so_far": 0.09763296693563461}
+{"call": 50964, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "score": -0.9467493295669556, "best_so_far": 0.09763296693563461}
+{"call": 50965, "smiles": "Cc1ccc2c(C(=O)NCc3cccc(Cl)c3)coc2c1", "score": -1.068843960762024, "best_so_far": 0.09763296693563461}
+{"call": 50966, "smiles": "Cc1ccc2c(C(=O)NCc3ccc(Cl)nc3)csc2c1", "score": -0.7856760025024414, "best_so_far": 0.09763296693563461}
+{"call": 50967, "smiles": "Cc1ccc2c(C(=O)NCc3ccc(O)cc3)coc2c1", "score": -1.3632005453109741, "best_so_far": 0.09763296693563461}
+{"call": 50968, "smiles": "O=C(NCc1ccc(F)cn1)c1c[nH]c2cc(Cl)ccc12", "score": -0.8123632073402405, "best_so_far": 0.09763296693563461}
+{"call": 50969, "smiles": "CCc1cccnc1N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8924883008003235, "best_so_far": 0.09763296693563461}
+{"call": 50970, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0696532726287842, "best_so_far": 0.09763296693563461}
+{"call": 50971, "smiles": "CCc1ccccc1C(=O)N1CCN(c2ccc(C)cc2)CC1", "score": -1.0653818845748901, "best_so_far": 0.09763296693563461}
+{"call": 50972, "smiles": "CCc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9352389574050903, "best_so_far": 0.09763296693563461}
+{"call": 50973, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.1208651065826416, "best_so_far": 0.09763296693563461}
+{"call": 50974, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.008998155593872, "best_so_far": 0.09763296693563461}
+{"call": 50975, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.947041928768158, "best_so_far": 0.09763296693563461}
+{"call": 50976, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8820797801017761, "best_so_far": 0.09763296693563461}
+{"call": 50977, "smiles": "Cc1cc(CNC(=O)c2ccc3[nH]ccc3c2)ccc1Br", "score": -0.9405110478401184, "best_so_far": 0.09763296693563461}
+{"call": 50978, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9439637064933777, "best_so_far": 0.09763296693563461}
+{"call": 50979, "smiles": "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cc1", "score": -1.160226583480835, "best_so_far": 0.09763296693563461}
+{"call": 50980, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(N)cc3)ccc2[nH]1", "score": -0.9445130228996277, "best_so_far": 0.09763296693563461}
+{"call": 50981, "smiles": "Cc1nc(-c2ccc(Br)cc2)ccc1NC(=O)c1ccccc1", "score": -0.8569725751876831, "best_so_far": 0.09763296693563461}
+{"call": 50982, "smiles": "Cc1ccc(N2CC[C@@H](C)[C@H](NC(=O)c3ccccc3)C2)cc1", "score": -1.2191389799118042, "best_so_far": 0.09763296693563461}
+{"call": 50983, "smiles": "Cc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccccc1", "score": -1.0906319618225098, "best_so_far": 0.09763296693563461}
+{"call": 50984, "smiles": "C[C@H]1C[C@@H](NC(=O)c2ccccc2)CCN1c1ccc(Cl)cc1", "score": -1.002845287322998, "best_so_far": 0.09763296693563461}
+{"call": 50985, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.038875699043274, "best_so_far": 0.09763296693563461}
+{"call": 50986, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)o1", "score": -1.0969090461730957, "best_so_far": 0.09763296693563461}
+{"call": 50987, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)no1", "score": -1.3017419576644897, "best_so_far": 0.09763296693563461}
+{"call": 50988, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9553132653236389, "best_so_far": 0.09763296693563461}
+{"call": 50989, "smiles": "Nn1c(COc2ccc(F)cc2)nnc1-c1ccc(F)cc1", "score": -0.8480249047279358, "best_so_far": 0.09763296693563461}
+{"call": 50990, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "score": -1.0811806917190552, "best_so_far": 0.09763296693563461}
+{"call": 50991, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2cccs2)cc1C", "score": -1.2888003587722778, "best_so_far": 0.09763296693563461}
+{"call": 50992, "smiles": "[NH3+][C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.954357385635376, "best_so_far": 0.09763296693563461}
+{"call": 50993, "smiles": "Cc1ccc(NC(=O)N2CCCN(c3ccccc3)CC2)cn1", "score": -1.2420594692230225, "best_so_far": 0.09763296693563461}
+{"call": 50994, "smiles": "O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1", "score": -1.374549388885498, "best_so_far": 0.09763296693563461}
+{"call": 50995, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6622450351715088, "best_so_far": 0.09763296693563461}
+{"call": 50996, "smiles": "O=C([O-])C1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1", "score": -0.9252485036849976, "best_so_far": 0.09763296693563461}
+{"call": 50997, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1O", "score": -1.2345914840698242, "best_so_far": 0.09763296693563461}
+{"call": 50998, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)no1", "score": -1.2206685543060303, "best_so_far": 0.09763296693563461}
+{"call": 50999, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2F)cc1", "score": -1.1043628454208374, "best_so_far": 0.09763296693563461}
+{"call": 51000, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(F)cc3)cc2[nH]1", "score": -0.9469231963157654, "best_so_far": 0.09763296693563461}
+{"call": 51001, "smiles": "Cc1nc(NCc2ccc(O)cc2)cc(-c2ccccc2)n1", "score": -1.0878417491912842, "best_so_far": 0.09763296693563461}
+{"call": 51002, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.424902319908142, "best_so_far": 0.09763296693563461}
+{"call": 51003, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.164198637008667, "best_so_far": 0.09763296693563461}
+{"call": 51004, "smiles": "CC(C)(CNC(=O)c1ccc(O)cc1)c1ccc(Br)cc1", "score": -1.2134678363800049, "best_so_far": 0.09763296693563461}
+{"call": 51005, "smiles": "O=C(Nc1ccc(-c2ccccc2F)cc1)c1ccc(Cl)cn1", "score": -0.890771746635437, "best_so_far": 0.09763296693563461}
+{"call": 51006, "smiles": "O=C(C[NH+]1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1", "score": -1.5072157382965088, "best_so_far": 0.09763296693563461}
+{"call": 51007, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n1", "score": -1.0119678974151611, "best_so_far": 0.09763296693563461}
+{"call": 51008, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354496479034424, "best_so_far": 0.09763296693563461}
+{"call": 51009, "smiles": "NN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2164819240570068, "best_so_far": 0.09763296693563461}
+{"call": 51010, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCCC[C@@H](O)C1", "score": -1.439716100692749, "best_so_far": 0.09763296693563461}
+{"call": 51011, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(N)cc3)cc2)cc1", "score": -1.3252304792404175, "best_so_far": 0.09763296693563461}
+{"call": 51012, "smiles": "Cc1ccc(C2(NC(=O)c3ccccc3F)CCOCC2)cc1", "score": -1.4527283906936646, "best_so_far": 0.09763296693563461}
+{"call": 51013, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)o2)cc1", "score": -1.5793981552124023, "best_so_far": 0.09763296693563461}
+{"call": 51014, "smiles": "CC(=O)N1CCC[C@H](C(=O)Nc2ccc(C)c(C)c2)C1", "score": -1.1468110084533691, "best_so_far": 0.09763296693563461}
+{"call": 51015, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.367508888244629, "best_so_far": 0.09763296693563461}
+{"call": 51016, "smiles": "O=C(Nc1ccc(Br)cc1O)c1ccccc1N1CCOCC1", "score": -1.0107008218765259, "best_so_far": 0.09763296693563461}
+{"call": 51017, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cc1", "score": -1.0865275859832764, "best_so_far": 0.09763296693563461}
+{"call": 51018, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4273169040679932, "best_so_far": 0.09763296693563461}
+{"call": 51019, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.0639063119888306, "best_so_far": 0.09763296693563461}
+{"call": 51020, "smiles": "C[S+]([O-])CCC(=O)Nc1ccc(Oc2ccccc2F)cc1", "score": -1.5064810514450073, "best_so_far": 0.09763296693563461}
+{"call": 51021, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)o1", "score": -1.0150229930877686, "best_so_far": 0.09763296693563461}
+{"call": 51022, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.138586163520813, "best_so_far": 0.09763296693563461}
+{"call": 51023, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.7222529649734497, "best_so_far": 0.09763296693563461}
+{"call": 51024, "smiles": "O=C(c1ccc(Cl)nc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2657612562179565, "best_so_far": 0.09763296693563461}
+{"call": 51025, "smiles": "O=C(Nc1ccc(O)cc1)C(=O)Nc1ccc(F)cc1", "score": -1.536469578742981, "best_so_far": 0.09763296693563461}
+{"call": 51026, "smiles": "Cc1cc(C)n(-c2ccc(C(=O)NCC(C)(C)O)cc2)n1", "score": -1.2117501497268677, "best_so_far": 0.09763296693563461}
+{"call": 51027, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(O)cc2)cc1", "score": -1.0886818170547485, "best_so_far": 0.09763296693563461}
+{"call": 51028, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n[nH]1", "score": -0.9016867280006409, "best_so_far": 0.09763296693563461}
+{"call": 51029, "smiles": "Cc1ccc(N)cc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.2457438707351685, "best_so_far": 0.09763296693563461}
+{"call": 51030, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)on1", "score": -1.155326008796692, "best_so_far": 0.09763296693563461}
+{"call": 51031, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.8632331490516663, "best_so_far": 0.09763296693563461}
+{"call": 51032, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2cccc(F)c2)cc1", "score": -1.5504432916641235, "best_so_far": 0.09763296693563461}
+{"call": 51033, "smiles": "C[C@H]1CCC[C@H](NC(=O)N2CC[NH+](CC(C)(C)O)CC2)C1", "score": -1.508853793144226, "best_so_far": 0.09763296693563461}
+{"call": 51034, "smiles": "CC1CCC(C(=O)NC2CC[NH+](CC(C)(C)O)CC2)CC1", "score": -1.4886195659637451, "best_so_far": 0.09763296693563461}
+{"call": 51035, "smiles": "CC(C)(C)C(=O)N1CCC[C@@H](NC(=O)c2ccco2)C1", "score": -1.4029006958007812, "best_so_far": 0.09763296693563461}
+{"call": 51036, "smiles": "NC(=O)CC[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2F)CC1", "score": -1.0040806531906128, "best_so_far": 0.09763296693563461}
+{"call": 51037, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1O", "score": -1.1118173599243164, "best_so_far": 0.09763296693563461}
+{"call": 51038, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.8562146425247192, "best_so_far": 0.09763296693563461}
+{"call": 51039, "smiles": "C[C@H](O)CNC(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -1.0962204933166504, "best_so_far": 0.09763296693563461}
+{"call": 51040, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9764975309371948, "best_so_far": 0.09763296693563461}
+{"call": 51041, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1cccc(F)c1)[C@@H]1CC12CC2", "score": -1.2906159162521362, "best_so_far": 0.09763296693563461}
+{"call": 51042, "smiles": "Cc1cccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)c1", "score": -1.0791550874710083, "best_so_far": 0.09763296693563461}
+{"call": 51043, "smiles": "Nc1ccccc1C(=O)N1CCC[C@H](Cc2ccc(F)cc2)C1", "score": -1.0242620706558228, "best_so_far": 0.09763296693563461}
+{"call": 51044, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.8436652421951294, "best_so_far": 0.09763296693563461}
+{"call": 51045, "smiles": "O=C(Cc1ccc(O)cc1)Nc1ccccc1N1CCCCC1", "score": -1.3950684070587158, "best_so_far": 0.09763296693563461}
+{"call": 51046, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccccc1N1CCOCC1", "score": -0.9214131832122803, "best_so_far": 0.09763296693563461}
+{"call": 51047, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccccc1N1CCCCC1", "score": -0.9772878885269165, "best_so_far": 0.09763296693563461}
+{"call": 51048, "smiles": "CN1CCN(c2ccccc2CNc2ccc(F)cc2)CC1", "score": -1.1892402172088623, "best_so_far": 0.09763296693563461}
+{"call": 51049, "smiles": "O=C(NC1CC[NH+](C2CCCCCC2)CC1)c1ccc(O)cc1", "score": -1.342955231666565, "best_so_far": 0.09763296693563461}
+{"call": 51050, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.025134563446045, "best_so_far": 0.09763296693563461}
+{"call": 51051, "smiles": "CC1(C)CC(C(=O)NC2CCN(c3ncccn3)CC2)C1", "score": -1.1324268579483032, "best_so_far": 0.09763296693563461}
+{"call": 51052, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.1895313262939453, "best_so_far": 0.09763296693563461}
+{"call": 51053, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.9520196318626404, "best_so_far": 0.09763296693563461}
+{"call": 51054, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0661956071853638, "best_so_far": 0.09763296693563461}
+{"call": 51055, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)ns1", "score": -0.9991341829299927, "best_so_far": 0.09763296693563461}
+{"call": 51056, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)co1", "score": -1.2154706716537476, "best_so_far": 0.09763296693563461}
+{"call": 51057, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.2595735788345337, "best_so_far": 0.09763296693563461}
+{"call": 51058, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.916876494884491, "best_so_far": 0.09763296693563461}
+{"call": 51059, "smiles": "C[NH+]1CCN(c2ccc(F)cc2)C[C@H]1NC(=O)c1ccccc1", "score": -1.065322756767273, "best_so_far": 0.09763296693563461}
+{"call": 51060, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)s1", "score": -1.042206048965454, "best_so_far": 0.09763296693563461}
+{"call": 51061, "smiles": "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2)C1", "score": -1.2207685708999634, "best_so_far": 0.09763296693563461}
+{"call": 51062, "smiles": "Cc1ccc(C(=O)NCC(=O)N2CCC[C@H](C)C2)cc1", "score": -1.3826696872711182, "best_so_far": 0.09763296693563461}
+{"call": 51063, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.1132919788360596, "best_so_far": 0.09763296693563461}
+{"call": 51064, "smiles": "O=C(O)CN1CCCC(NC(=O)c2ccc(Cl)cc2)C1", "score": -1.3766052722930908, "best_so_far": 0.09763296693563461}
+{"call": 51065, "smiles": "O=C(NC1(c2ccc(F)cc2)CCOCC1)c1ccccc1F", "score": -1.356995940208435, "best_so_far": 0.09763296693563461}
+{"call": 51066, "smiles": "C[C@H](NC(=O)c1ccc(F)cc1)[C@H](O)c1ccc(F)cc1", "score": -1.1353164911270142, "best_so_far": 0.09763296693563461}
+{"call": 51067, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9515342712402344, "best_so_far": 0.09763296693563461}
+{"call": 51068, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.2223761081695557, "best_so_far": 0.09763296693563461}
+{"call": 51069, "smiles": "O=C(Nc1ccccc1N1CCOCC1)c1cc(F)ccc1F", "score": -0.994135856628418, "best_so_far": 0.09763296693563461}
+{"call": 51070, "smiles": "Nc1ccc(F)cc1NC(=O)c1ccccc1N1CCOCC1", "score": -1.015828013420105, "best_so_far": 0.09763296693563461}
+{"call": 51071, "smiles": "O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)cc1F", "score": -0.9307131767272949, "best_so_far": 0.09763296693563461}
+{"call": 51072, "smiles": "Cc1ccc(C(=O)Nc2ccccc2N2CCOCC2)c(Cl)c1", "score": -0.996526300907135, "best_so_far": 0.09763296693563461}
+{"call": 51073, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1777093410491943, "best_so_far": 0.09763296693563461}
+{"call": 51074, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1772395372390747, "best_so_far": 0.09763296693563461}
+{"call": 51075, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)C1", "score": -1.0397975444793701, "best_so_far": 0.09763296693563461}
+{"call": 51076, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1286319494247437, "best_so_far": 0.09763296693563461}
+{"call": 51077, "smiles": "Cc1ccc(NC(=O)c2ccccc2N2CCCCC2)c(F)c1", "score": -0.9821961522102356, "best_so_far": 0.09763296693563461}
+{"call": 51078, "smiles": "Cc1ccc(NC(=O)c2ccccc2N2CCCCC2)c(O)c1", "score": -1.101816177368164, "best_so_far": 0.09763296693563461}
+{"call": 51079, "smiles": "Cc1ccc(NC(=O)c2ccccc2N2CCCCC2)c(F)c1", "score": -0.9790136814117432, "best_so_far": 0.09763296693563461}
+{"call": 51080, "smiles": "O=C(Nc1ccccc1-c1nn[n-]n1)C(=O)N1CCCCC1", "score": -1.0564526319503784, "best_so_far": 0.09763296693563461}
+{"call": 51081, "smiles": "CC(C)(O)C1CCN(C(=O)Nc2ccc(F)cc2Cl)CC1", "score": -0.8809303045272827, "best_so_far": 0.09763296693563461}
+{"call": 51082, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CC[NH+](C(C)(C)C)CC1", "score": -0.8592625856399536, "best_so_far": 0.09763296693563461}
+{"call": 51083, "smiles": "CC(C)(O)C1CCN(C(=O)Nc2cc(Cl)ccc2I)CC1", "score": -0.8950968980789185, "best_so_far": 0.09763296693563461}
+{"call": 51084, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(F)cc2F)CC1", "score": -0.8144970536231995, "best_so_far": 0.09763296693563461}
+{"call": 51085, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2cc(O)ccc2N)CC1", "score": -1.043162226676941, "best_so_far": 0.09763296693563461}
+{"call": 51086, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2cc(F)ccc2F)CC1", "score": -0.8200679421424866, "best_so_far": 0.09763296693563461}
+{"call": 51087, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(F)cc2Br)CC1", "score": -0.7227761149406433, "best_so_far": 0.09763296693563461}
+{"call": 51088, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2F)CC1", "score": -0.7548549771308899, "best_so_far": 0.09763296693563461}
+{"call": 51089, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2F)CC1", "score": -0.7548449635505676, "best_so_far": 0.09763296693563461}
+{"call": 51090, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(I)cc2F)CC1", "score": -0.6823598146438599, "best_so_far": 0.09763296693563461}
+{"call": 51091, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2cc(Cl)ccc2F)CC1", "score": -0.8050547242164612, "best_so_far": 0.09763296693563461}
+{"call": 51092, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2cc(F)ccc2F)CC1", "score": -0.8167041540145874, "best_so_far": 0.09763296693563461}
+{"call": 51093, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC(C(C)(C)O)CC1", "score": -1.101266622543335, "best_so_far": 0.09763296693563461}
+{"call": 51094, "smiles": "CC(C)(O)C1CCN(C(=O)Nc2ccc(F)cc2F)CC1", "score": -1.0127778053283691, "best_so_far": 0.09763296693563461}
+{"call": 51095, "smiles": "Cc1ccc(NC(=O)N2CCC(C(C)(C)O)CC2)c(F)c1", "score": -1.1131718158721924, "best_so_far": 0.09763296693563461}
+{"call": 51096, "smiles": "CC(C)(O)C1CCN(C(=O)Nc2cc(N)ccc2F)CC1", "score": -1.0571861267089844, "best_so_far": 0.09763296693563461}
+{"call": 51097, "smiles": "CC(C)(O)C1CCN(C(=O)Nc2ccc(F)cc2F)CC1", "score": -0.9563881158828735, "best_so_far": 0.09763296693563461}
+{"call": 51098, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(F)c1", "score": -0.9644536972045898, "best_so_far": 0.09763296693563461}
+{"call": 51099, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(C)c1", "score": -1.0467779636383057, "best_so_far": 0.09763296693563461}
+{"call": 51100, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2Cl)CC1", "score": -0.651655912399292, "best_so_far": 0.09763296693563461}
+{"call": 51101, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.0342483520507812, "best_so_far": 0.09763296693563461}
+{"call": 51102, "smiles": "O=C(Nc1ncccc1F)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "score": -0.7662609219551086, "best_so_far": 0.09763296693563461}
+{"call": 51103, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.954561173915863, "best_so_far": 0.09763296693563461}
+{"call": 51104, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0153411626815796, "best_so_far": 0.09763296693563461}
+{"call": 51105, "smiles": "O=C(Nc1ccccc1N1CCOCC1)c1ccc(O)cc1Cl", "score": -1.0026696920394897, "best_so_far": 0.09763296693563461}
+{"call": 51106, "smiles": "Cc1ccc(C(=O)Nc2ccccc2N2CCOCC2)c(C)c1", "score": -1.1301676034927368, "best_so_far": 0.09763296693563461}
+{"call": 51107, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccccc1N1CCOCC1", "score": -1.0522087812423706, "best_so_far": 0.09763296693563461}
+{"call": 51108, "smiles": "Cc1ccc(F)c(NC(=O)c2ccccc2N2CCOCC2)c1", "score": -1.0565801858901978, "best_so_far": 0.09763296693563461}
+{"call": 51109, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0470186471939087, "best_so_far": 0.09763296693563461}
+{"call": 51110, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(F)cc2)CC1", "score": -0.896091878414154, "best_so_far": 0.09763296693563461}
+{"call": 51111, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7848674058914185, "best_so_far": 0.09763296693563461}
+{"call": 51112, "smiles": "O=C(Nc1ccccc1I)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8632217645645142, "best_so_far": 0.09763296693563461}
+{"call": 51113, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.129991054534912, "best_so_far": 0.09763296693563461}
+{"call": 51114, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9762009978294373, "best_so_far": 0.09763296693563461}
+{"call": 51115, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -0.94183748960495, "best_so_far": 0.09763296693563461}
+{"call": 51116, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "score": -0.9649455547332764, "best_so_far": 0.09763296693563461}
+{"call": 51117, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.4195091724395752, "best_so_far": 0.09763296693563461}
+{"call": 51118, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.091098427772522, "best_so_far": 0.09763296693563461}
+{"call": 51119, "smiles": "Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1I", "score": -1.1743168830871582, "best_so_far": 0.09763296693563461}
+{"call": 51120, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(I)cc3)CC2)cc1", "score": -1.4018648862838745, "best_so_far": 0.09763296693563461}
+{"call": 51121, "smiles": "Cc1ccc(NC(=O)C(C)S(=O)(=O)Cc2ccccc2)cc1", "score": -1.4963783025741577, "best_so_far": 0.09763296693563461}
+{"call": 51122, "smiles": "O=C(c1ccc2ccc(O)cc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5585876107215881, "best_so_far": 0.09763296693563461}
+{"call": 51123, "smiles": "Cc1ccc(-c2nc(CN3CC[NH+](C(C)C)CC3)no2)cc1", "score": -1.008247971534729, "best_so_far": 0.09763296693563461}
+{"call": 51124, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)CC2C)cc1", "score": -1.4532750844955444, "best_so_far": 0.09763296693563461}
+{"call": 51125, "smiles": "CC(=O)N1CCN(c2ccc(C(=O)N3CCCC3)cc2)CC1", "score": -1.1432390213012695, "best_so_far": 0.09763296693563461}
+{"call": 51126, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.9004412889480591, "best_so_far": 0.09763296693563461}
+{"call": 51127, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCCCC1c1ccc(F)cc1", "score": -0.6036632061004639, "best_so_far": 0.09763296693563461}
+{"call": 51128, "smiles": "CC(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C1", "score": -0.9204677939414978, "best_so_far": 0.09763296693563461}
+{"call": 51129, "smiles": "COC(=O)c1ccc(NC(=O)C2CCCCC2)cc1", "score": -1.59420907497406, "best_so_far": 0.09763296693563461}
+{"call": 51130, "smiles": "C[NH+]1CCN(c2ccc(CC(=O)N3CCCc4ccccc43)cc2)CC1", "score": -0.9325211048126221, "best_so_far": 0.09763296693563461}
+{"call": 51131, "smiles": "CC1(C)CCN(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1", "score": -1.356687307357788, "best_so_far": 0.09763296693563461}
+{"call": 51132, "smiles": "Cn1cc(C(=O)NC2CCCC2)c(-c2ccc(F)cc2)n1", "score": -0.9806980490684509, "best_so_far": 0.09763296693563461}
+{"call": 51133, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.0037492513656616, "best_so_far": 0.09763296693563461}
+{"call": 51134, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1", "score": -1.2329275608062744, "best_so_far": 0.09763296693563461}
+{"call": 51135, "smiles": "COc1ccc(NC(=O)c2cc(Cl)c3c(c2)CCC3)cc1", "score": -1.0193026065826416, "best_so_far": 0.09763296693563461}
+{"call": 51136, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(S)cc1", "score": -1.153029441833496, "best_so_far": 0.09763296693563461}
+{"call": 51137, "smiles": "O=C(C1CC=CCC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.2558410167694092, "best_so_far": 0.09763296693563461}
+{"call": 51138, "smiles": "O=C(Cc1nc2ccccc2o1)NCc1ccc(F)cc1", "score": -1.475914716720581, "best_so_far": 0.09763296693563461}
+{"call": 51139, "smiles": "Cc1nc(C(=O)Nc2csc(-c3ccc(F)cc3)n2)cs1", "score": -0.7590237855911255, "best_so_far": 0.09763296693563461}
+{"call": 51140, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.352109670639038, "best_so_far": 0.09763296693563461}
+{"call": 51141, "smiles": "Cc1ccc([C@H]2OCC[C@@H]2NC(=O)c2cc(C)[nH]n2)cc1", "score": -1.1846669912338257, "best_so_far": 0.09763296693563461}
+{"call": 51142, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.070696234703064, "best_so_far": 0.09763296693563461}
+{"call": 51143, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCCC[C@H]2c2ccccc2)cc1", "score": -1.0991733074188232, "best_so_far": 0.09763296693563461}
+{"call": 51144, "smiles": "Nc1ccc(NC(=O)OCc2ccccc2)cc1", "score": -1.6831107139587402, "best_so_far": 0.09763296693563461}
+{"call": 51145, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1300113201141357, "best_so_far": 0.09763296693563461}
+{"call": 51146, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "score": -0.9915731549263, "best_so_far": 0.09763296693563461}
+{"call": 51147, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.2200759649276733, "best_so_far": 0.09763296693563461}
+{"call": 51148, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.1197235584259033, "best_so_far": 0.09763296693563461}
+{"call": 51149, "smiles": "O=C(c1ncccc1Cl)N1CCC(Oc2cccc(F)c2)CC1", "score": -0.9078293442726135, "best_so_far": 0.09763296693563461}
+{"call": 51150, "smiles": "CCN1CC[NH+](C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1", "score": -1.0857107639312744, "best_so_far": 0.09763296693563461}
+{"call": 51151, "smiles": "Cc1ccc(C(=O)NC2CCCN(CC(=O)O)C2)cc1", "score": -1.5450130701065063, "best_so_far": 0.09763296693563461}
+{"call": 51152, "smiles": "C[C@@H](c1ccccc1)[C@H]1CCCN(C(=O)c2ccc(O)nc2)C1", "score": -1.071899175643921, "best_so_far": 0.09763296693563461}
+{"call": 51153, "smiles": "O=C(Nc1ccncc1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.963300883769989, "best_so_far": 0.09763296693563461}
+{"call": 51154, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(F)c1", "score": -0.9277024269104004, "best_so_far": 0.09763296693563461}
+{"call": 51155, "smiles": "CC[NH+]1CCCC[C@@H]1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8809665441513062, "best_so_far": 0.09763296693563461}
+{"call": 51156, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.0893476009368896, "best_so_far": 0.09763296693563461}
+{"call": 51157, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9766839146614075, "best_so_far": 0.09763296693563461}
+{"call": 51158, "smiles": "CC(C)CC(=O)Nc1ccc(C[NH+]2CCC[C@@H](C)C2)cc1", "score": -1.4963328838348389, "best_so_far": 0.09763296693563461}
+{"call": 51159, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1588467359542847, "best_so_far": 0.09763296693563461}
+{"call": 51160, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.1077598333358765, "best_so_far": 0.09763296693563461}
+{"call": 51161, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1868284940719604, "best_so_far": 0.09763296693563461}
+{"call": 51162, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0621026754379272, "best_so_far": 0.09763296693563461}
+{"call": 51163, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.5314512252807617, "best_so_far": 0.09763296693563461}
+{"call": 51164, "smiles": "Fc1ccc(CNc2ccc(Cl)c(-c3ccccc3)c2)cc1", "score": -1.1155482530593872, "best_so_far": 0.09763296693563461}
+{"call": 51165, "smiles": "CC1(C)CC[C@H](C(=O)NCc2ccc(Br)c(Cl)c2)C1", "score": -0.9564007520675659, "best_so_far": 0.09763296693563461}
+{"call": 51166, "smiles": "C[C@@H]1CN(C(=O)Nc2ccccc2O)CC[C@H]1[NH+]1CCCCC1", "score": -1.082002878189087, "best_so_far": 0.09763296693563461}
+{"call": 51167, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccn3)CC2)c(Cl)c1", "score": -0.8526020050048828, "best_so_far": 0.09763296693563461}
+{"call": 51168, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.9088993072509766, "best_so_far": 0.09763296693563461}
+{"call": 51169, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cn3)CC2)cc1", "score": -1.0089712142944336, "best_so_far": 0.09763296693563461}
+{"call": 51170, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(Cl)c1", "score": -1.0930062532424927, "best_so_far": 0.09763296693563461}
+{"call": 51171, "smiles": "CC(C)(O)CC(=O)NCc1ccc(N2CCCCC2)cc1", "score": -1.5674675703048706, "best_so_far": 0.09763296693563461}
+{"call": 51172, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1058311462402344, "best_so_far": 0.09763296693563461}
+{"call": 51173, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)nc1", "score": -0.9623769521713257, "best_so_far": 0.09763296693563461}
+{"call": 51174, "smiles": "Cc1nc(-c2ccc(NC(=O)CN3CCCC3)cc2)no1", "score": -1.3686400651931763, "best_so_far": 0.09763296693563461}
+{"call": 51175, "smiles": "CC1(C)CCC(C(=O)Nc2ccc(N3CCCC3)cc2)C1", "score": -1.3981585502624512, "best_so_far": 0.09763296693563461}
+{"call": 51176, "smiles": "COc1ccc(CC(=O)NCC2CCCC2)cc1", "score": -1.6724770069122314, "best_so_far": 0.09763296693563461}
+{"call": 51177, "smiles": "O=C(NCc1ccc(Cl)nc1)N1CCC2(CCOCC2)C1", "score": -1.411794900894165, "best_so_far": 0.09763296693563461}
+{"call": 51178, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cn1", "score": -1.269110083580017, "best_so_far": 0.09763296693563461}
+{"call": 51179, "smiles": "O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(Br)cc1", "score": -0.7741934061050415, "best_so_far": 0.09763296693563461}
+{"call": 51180, "smiles": "Cc1ccc2cc(C(=O)NCc3cccc(Br)c3)[nH]c2c1", "score": -1.0142168998718262, "best_so_far": 0.09763296693563461}
+{"call": 51181, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.4567878246307373, "best_so_far": 0.09763296693563461}
+{"call": 51182, "smiles": "O=C(NCc1ccc(Br)cc1)c1cc2ccc(Cl)cc2s1", "score": -0.7707766890525818, "best_so_far": 0.09763296693563461}
+{"call": 51183, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(F)cc2s1", "score": -0.9274763464927673, "best_so_far": 0.09763296693563461}
+{"call": 51184, "smiles": "C[C@H]1CCC[C@@H](C(=O)NCc2ccc3c(c2)OCCO3)C1", "score": -1.3061106204986572, "best_so_far": 0.09763296693563461}
+{"call": 51185, "smiles": "O=C(Nc1ccc(Br)cc1Cl)C1CCN(c2ccccc2)CC1", "score": -0.8081311583518982, "best_so_far": 0.09763296693563461}
+{"call": 51186, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.028687834739685, "best_so_far": 0.09763296693563461}
+{"call": 51187, "smiles": "Cc1ccc(Cl)c(NC(=O)C2CCN(c3ccccc3)CC2)c1", "score": -0.9545757174491882, "best_so_far": 0.09763296693563461}
+{"call": 51188, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1Cl", "score": -0.8840746879577637, "best_so_far": 0.09763296693563461}
+{"call": 51189, "smiles": "C[C@@H]1CCCCN1C(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9262891411781311, "best_so_far": 0.09763296693563461}
+{"call": 51190, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.7304704189300537, "best_so_far": 0.09763296693563461}
+{"call": 51191, "smiles": "O=C(c1ccccc1Cl)N1CCCC[C@H]1Cc1ccc(F)cc1", "score": -0.9011324048042297, "best_so_far": 0.09763296693563461}
+{"call": 51192, "smiles": "C[C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0167474746704102, "best_so_far": 0.09763296693563461}
+{"call": 51193, "smiles": "COc1ccc(C(=O)N2CCC(c3cccc(Br)c3)CC2)cc1", "score": -0.9776297807693481, "best_so_far": 0.09763296693563461}
+{"call": 51194, "smiles": "O=C(c1ccccc1O)N1CCC(Oc2cccc(F)c2)CC1", "score": -1.177743673324585, "best_so_far": 0.09763296693563461}
+{"call": 51195, "smiles": "O=C1CCCN1CC1CCN(C(=O)c2cccc([O-])c2)CC1", "score": -1.1794145107269287, "best_so_far": 0.09763296693563461}
+{"call": 51196, "smiles": "O=C(c1ccccc1Cl)N1CCC(Oc2cccc(F)c2)CC1", "score": -1.014680027961731, "best_so_far": 0.09763296693563461}
+{"call": 51197, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2ccccc21", "score": -0.8712598085403442, "best_so_far": 0.09763296693563461}
+{"call": 51198, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8353785276412964, "best_so_far": 0.09763296693563461}
+{"call": 51199, "smiles": "O=C(NCC1CC2(CCC2)C1)c1ccc(F)c(F)c1", "score": -1.1428450345993042, "best_so_far": 0.09763296693563461}
+{"call": 51200, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8037776947021484, "best_so_far": 0.09763296693563461}
+{"call": 51201, "smiles": "O=C(Nc1c(F)cccc1Cl)c1ccc(N2CCCCC2)cc1", "score": -0.8251453638076782, "best_so_far": 0.09763296693563461}
+{"call": 51202, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.0907518863677979, "best_so_far": 0.09763296693563461}
+{"call": 51203, "smiles": "CC(C)N1CCN(C(=O)c2ccc(N3CCCCC3)nc2)CC1", "score": -1.0241663455963135, "best_so_far": 0.09763296693563461}
+{"call": 51204, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(Cl)c1", "score": -0.8504250049591064, "best_so_far": 0.09763296693563461}
+{"call": 51205, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.9900136590003967, "best_so_far": 0.09763296693563461}
+{"call": 51206, "smiles": "O=C(NCC(=O)N1CCCCC1)c1ccc(F)c(F)c1", "score": -1.0703121423721313, "best_so_far": 0.09763296693563461}
+{"call": 51207, "smiles": "CC1(O)CCN(C(=O)NCc2ccc(F)c(Br)c2)C1", "score": -1.216172218322754, "best_so_far": 0.09763296693563461}
+{"call": 51208, "smiles": "Nc1ccc(C(=O)NCC2CC3(CCC3)C2)cc1F", "score": -1.2444859743118286, "best_so_far": 0.09763296693563461}
+{"call": 51209, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1604655981063843, "best_so_far": 0.09763296693563461}
+{"call": 51210, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)nc1", "score": -0.932380199432373, "best_so_far": 0.09763296693563461}
+{"call": 51211, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0646202564239502, "best_so_far": 0.09763296693563461}
+{"call": 51212, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0693292617797852, "best_so_far": 0.09763296693563461}
+{"call": 51213, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.32301458716392517, "best_so_far": 0.09763296693563461}
+{"call": 51214, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.41435766220092773, "best_so_far": 0.09763296693563461}
+{"call": 51215, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c1", "score": -0.8487164974212646, "best_so_far": 0.09763296693563461}
+{"call": 51216, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ccccc2n1", "score": -0.42847368121147156, "best_so_far": 0.09763296693563461}
+{"call": 51217, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2cc(Cl)ccc2[nH]1", "score": -0.8962624669075012, "best_so_far": 0.09763296693563461}
+{"call": 51218, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "score": -0.8764209151268005, "best_so_far": 0.09763296693563461}
+{"call": 51219, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2cc(Cl)ccc2o1", "score": -0.9746316075325012, "best_so_far": 0.09763296693563461}
+{"call": 51220, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(O)cc3)sc2c1", "score": -1.1108652353286743, "best_so_far": 0.09763296693563461}
+{"call": 51221, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.9052768349647522, "best_so_far": 0.09763296693563461}
+{"call": 51222, "smiles": "Cc1ccc(CNC(=O)N2CC[NH+]3CCC[C@@H]3C2)cc1Cl", "score": -0.9029260873794556, "best_so_far": 0.09763296693563461}
+{"call": 51223, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8028853535652161, "best_so_far": 0.09763296693563461}
+{"call": 51224, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.6739082932472229, "best_so_far": 0.09763296693563461}
+{"call": 51225, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0384371280670166, "best_so_far": 0.09763296693563461}
+{"call": 51226, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9595058560371399, "best_so_far": 0.09763296693563461}
+{"call": 51227, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.9623579978942871, "best_so_far": 0.09763296693563461}
+{"call": 51228, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9667854309082031, "best_so_far": 0.09763296693563461}
+{"call": 51229, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c([NH3+])c1", "score": -1.2111554145812988, "best_so_far": 0.09763296693563461}
+{"call": 51230, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.0137585401535034, "best_so_far": 0.09763296693563461}
+{"call": 51231, "smiles": "Nc1ccc(Cl)c(NC(=O)c2ccc(N3CCCCC3)cc2)c1", "score": -0.9667531251907349, "best_so_far": 0.09763296693563461}
+{"call": 51232, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(O)c1", "score": -1.1381645202636719, "best_so_far": 0.09763296693563461}
+{"call": 51233, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.7150377035140991, "best_so_far": 0.09763296693563461}
+{"call": 51234, "smiles": "Cc1ccc(CNC(=O)N2CC[NH+]3CCC[C@H]3C2)cc1Cl", "score": -0.9064064025878906, "best_so_far": 0.09763296693563461}
+{"call": 51235, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8261288404464722, "best_so_far": 0.09763296693563461}
+{"call": 51236, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.9077979326248169, "best_so_far": 0.09763296693563461}
+{"call": 51237, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.8061771988868713, "best_so_far": 0.09763296693563461}
+{"call": 51238, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)nc1", "score": -0.7160705327987671, "best_so_far": 0.09763296693563461}
+{"call": 51239, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)cc1", "score": -0.8095532059669495, "best_so_far": 0.09763296693563461}
+{"call": 51240, "smiles": "Cc1ccc(F)cc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.930837094783783, "best_so_far": 0.09763296693563461}
+{"call": 51241, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CCC[C@@H]2OCC[C@@H]21", "score": -0.9545238018035889, "best_so_far": 0.09763296693563461}
+{"call": 51242, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)N1CCc2sccc2C1", "score": -0.7380138635635376, "best_so_far": 0.09763296693563461}
+{"call": 51243, "smiles": "Cc1cc(CNC(=O)N2CC[NH+]3CCC[C@H]3C2)ccc1Cl", "score": -0.8903667330741882, "best_so_far": 0.09763296693563461}
+{"call": 51244, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2ccccc21", "score": -0.8839857578277588, "best_so_far": 0.09763296693563461}
+{"call": 51245, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(F)c3)C2)cn1", "score": -1.0602147579193115, "best_so_far": 0.09763296693563461}
+{"call": 51246, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1Cl", "score": -1.1473057270050049, "best_so_far": 0.09763296693563461}
+{"call": 51247, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.517494261264801, "best_so_far": 0.09763296693563461}
+{"call": 51248, "smiles": "O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "score": -1.0565452575683594, "best_so_far": 0.09763296693563461}
+{"call": 51249, "smiles": "O=C(Cc1ccccc1)NC[C@@H](O)Cc1ccc(F)cc1", "score": -1.567446231842041, "best_so_far": 0.09763296693563461}
+{"call": 51250, "smiles": "O=C(c1ccc(Cl)cc1Br)N1CCC(Cc2ccccc2)CC1", "score": -0.95713210105896, "best_so_far": 0.09763296693563461}
+{"call": 51251, "smiles": "COc1ccc(C2CCN(C(=O)c3ccc(F)nc3)CC2)cc1", "score": -1.0449684858322144, "best_so_far": 0.09763296693563461}
+{"call": 51252, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1017422676086426, "best_so_far": 0.09763296693563461}
+{"call": 51253, "smiles": "Nc1ccc(OCc2ccc(O)cc2)c(-c2ccccc2)c1", "score": -1.3551528453826904, "best_so_far": 0.09763296693563461}
+{"call": 51254, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(C)n1", "score": -0.993574321269989, "best_so_far": 0.09763296693563461}
+{"call": 51255, "smiles": "Cc1ccc(C[C@@H]2CCCCN2C(=O)[C@@H]2CC[NH+](C)C2)o1", "score": -1.2595624923706055, "best_so_far": 0.09763296693563461}
+{"call": 51256, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Br)cc2)C1", "score": -1.2233760356903076, "best_so_far": 0.09763296693563461}
+{"call": 51257, "smiles": "CC(NC(=O)c1cccc(N2CCOCC2)c1)C(F)(F)F", "score": -1.1533725261688232, "best_so_far": 0.09763296693563461}
+{"call": 51258, "smiles": "C[C@H](CC(=O)NCc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.1089824438095093, "best_so_far": 0.09763296693563461}
+{"call": 51259, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.2052019834518433, "best_so_far": 0.09763296693563461}
+{"call": 51260, "smiles": "O=C[C@H]1CCCN(c2ccc(NC(=O)[C@H]3CCSC3)cc2)C1", "score": -1.2528681755065918, "best_so_far": 0.09763296693563461}
+{"call": 51261, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.223938226699829, "best_so_far": 0.09763296693563461}
+{"call": 51262, "smiles": "O=C(NCCCc1ccc(F)cc1)N1CC[C@@H](C2CC2)C1", "score": -1.255912184715271, "best_so_far": 0.09763296693563461}
+{"call": 51263, "smiles": "CC1(C)CCCC[C@@H]1CNC(=O)c1ccc2c(c1)OCO2", "score": -1.243001937866211, "best_so_far": 0.09763296693563461}
+{"call": 51264, "smiles": "O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1", "score": -1.4985318183898926, "best_so_far": 0.09763296693563461}
+{"call": 51265, "smiles": "CC(=O)c1cccc(NC(=O)N2C[C@@H](C)O[C@H](C)C2)c1", "score": -1.4335037469863892, "best_so_far": 0.09763296693563461}
+{"call": 51266, "smiles": "Cn1cnc2ccc(CNC(=O)c3ccc(Br)cc3)cc21", "score": -0.9208055734634399, "best_so_far": 0.09763296693563461}
+{"call": 51267, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Br)c2)cn1", "score": -0.9412232041358948, "best_so_far": 0.09763296693563461}
+{"call": 51268, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0761890411376953, "best_so_far": 0.09763296693563461}
+{"call": 51269, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565043687820435, "best_so_far": 0.09763296693563461}
+{"call": 51270, "smiles": "O=C(NCc1ccccc1)Nc1ccc(I)cc1", "score": -1.5255464315414429, "best_so_far": 0.09763296693563461}
+{"call": 51271, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.1398961544036865, "best_so_far": 0.09763296693563461}
+{"call": 51272, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1", "score": -1.1852518320083618, "best_so_far": 0.09763296693563461}
+{"call": 51273, "smiles": "Cc1ccc(C(=O)Nc2cccc(-c3ccccc3)c2)c(N)c1", "score": -1.1187732219696045, "best_so_far": 0.09763296693563461}
+{"call": 51274, "smiles": "CC(C)(O)Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1", "score": -1.5246859788894653, "best_so_far": 0.09763296693563461}
+{"call": 51275, "smiles": "C[C@H]1CCc2cc(C(=O)NCC[NH+]3CCOCC3)sc2C1", "score": -1.1190036535263062, "best_so_far": 0.09763296693563461}
+{"call": 51276, "smiles": "Nc1ccc(CC(=O)NC[C@H](O)CC2CCCCC2)cc1", "score": -1.5579955577850342, "best_so_far": 0.09763296693563461}
+{"call": 51277, "smiles": "O=C([O-])N1CCN(C(=O)c2cccc(-c3nn[n-]n3)c2)CC1", "score": -1.0248286724090576, "best_so_far": 0.09763296693563461}
+{"call": 51278, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1558376550674438, "best_so_far": 0.09763296693563461}
+{"call": 51279, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccon2)CC1", "score": -1.1176568269729614, "best_so_far": 0.09763296693563461}
+{"call": 51280, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.0711250305175781, "best_so_far": 0.09763296693563461}
+{"call": 51281, "smiles": "Cc1nc2ccc(NC(=O)Nc3ccc(O)cc3)cc2o1", "score": -1.2565559148788452, "best_so_far": 0.09763296693563461}
+{"call": 51282, "smiles": "O=C(NCc1ccc(F)cc1)N1CCC2(CC[NH2+]CC2)C1", "score": -1.5147463083267212, "best_so_far": 0.09763296693563461}
+{"call": 51283, "smiles": "Cc1csc(NC(=O)N2CC[NH+](CCC(C)(C)C)CC2)n1", "score": -1.0911437273025513, "best_so_far": 0.09763296693563461}
+{"call": 51284, "smiles": "CC[NH+]1CCC(CNC(=O)c2ccc(Br)s2)CC1", "score": -1.2174631357192993, "best_so_far": 0.09763296693563461}
+{"call": 51285, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.9158802032470703, "best_so_far": 0.09763296693563461}
+{"call": 51286, "smiles": "O=C1NCCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -1.0614527463912964, "best_so_far": 0.09763296693563461}
+{"call": 51287, "smiles": "C[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(Br)ccc1F", "score": -0.8515689969062805, "best_so_far": 0.09763296693563461}
+{"call": 51288, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCOCC1", "score": -1.0642153024673462, "best_so_far": 0.09763296693563461}
+{"call": 51289, "smiles": "CC1CN(Cc2ccccc2)CCN1Cc1ccc(O)cc1", "score": -1.4844952821731567, "best_so_far": 0.09763296693563461}
+{"call": 51290, "smiles": "C[C@@H]1CN(c2ccc(OCc3ccccc3)cc2)C[C@H](C)O1", "score": -1.5122838020324707, "best_so_far": 0.09763296693563461}
+{"call": 51291, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1238634586334229, "best_so_far": 0.09763296693563461}
+{"call": 51292, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "score": -1.3716124296188354, "best_so_far": 0.09763296693563461}
+{"call": 51293, "smiles": "O=C1Cc2cc(C(=O)NCC3CCOCC3)ccc2N1", "score": -1.5570433139801025, "best_so_far": 0.09763296693563461}
+{"call": 51294, "smiles": "O=C(NCc1ccc(F)cn1)[C@@H]1CCC1C1CCOCC1", "score": -1.161208152770996, "best_so_far": 0.09763296693563461}
+{"call": 51295, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.1878013610839844, "best_so_far": 0.09763296693563461}
+{"call": 51296, "smiles": "C[NH+]1CCN(C(=O)NCc2ccc3c(c2)CCCC3)CC1", "score": -1.2204663753509521, "best_so_far": 0.09763296693563461}
+{"call": 51297, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1", "score": -0.8571307063102722, "best_so_far": 0.09763296693563461}
+{"call": 51298, "smiles": "CCC1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.1771899461746216, "best_so_far": 0.09763296693563461}
+{"call": 51299, "smiles": "Cc1ccc(COc2ccc(N3CCC(O)CC3)cc2)cc1", "score": -1.4757574796676636, "best_so_far": 0.09763296693563461}
+{"call": 51300, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1", "score": -0.9723751544952393, "best_so_far": 0.09763296693563461}
+{"call": 51301, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.2576645612716675, "best_so_far": 0.09763296693563461}
+{"call": 51302, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3019481897354126, "best_so_far": 0.09763296693563461}
+{"call": 51303, "smiles": "NN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.350101113319397, "best_so_far": 0.09763296693563461}
+{"call": 51304, "smiles": "Cc1ccc(C2(C(=O)Nc3ccc(Cl)cc3)COC2)cc1", "score": -1.5136620998382568, "best_so_far": 0.09763296693563461}
+{"call": 51305, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.869286060333252, "best_so_far": 0.09763296693563461}
+{"call": 51306, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.0653451681137085, "best_so_far": 0.09763296693563461}
+{"call": 51307, "smiles": "CC[NH+]1CCN(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)CC1", "score": -1.0314953327178955, "best_so_far": 0.09763296693563461}
+{"call": 51308, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2cccc(Br)c2)CC1", "score": -0.2582497000694275, "best_so_far": 0.09763296693563461}
+{"call": 51309, "smiles": "O=C(c1cc2ccccc2nc1O)N1CCC(c2cccc(F)c2)CC1", "score": -0.5201339721679688, "best_so_far": 0.09763296693563461}
+{"call": 51310, "smiles": "Cc1cccc(C2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)c1", "score": -0.8692158460617065, "best_so_far": 0.09763296693563461}
+{"call": 51311, "smiles": "[NH3+]CC1CCN(C(=O)[C@H]2CCCN(c3cccc(F)c3)C2)CC1", "score": -1.0121357440948486, "best_so_far": 0.09763296693563461}
+{"call": 51312, "smiles": "Cc1cccc(C2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)c1", "score": -0.48634418845176697, "best_so_far": 0.09763296693563461}
+{"call": 51313, "smiles": "C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1cc(F)ccc1F", "score": -0.8340359926223755, "best_so_far": 0.09763296693563461}
+{"call": 51314, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@H](C)Cc1ccc(F)cc1", "score": -1.0629498958587646, "best_so_far": 0.09763296693563461}
+{"call": 51315, "smiles": "C[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(F)cc1Cl", "score": -0.9079527258872986, "best_so_far": 0.09763296693563461}
+{"call": 51316, "smiles": "Cc1cc(I)ccc1C(=O)N[C@@H](C)Cc1ccc(F)cc1", "score": -0.8592889904975891, "best_so_far": 0.09763296693563461}
+{"call": 51317, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.118296504020691, "best_so_far": 0.09763296693563461}
+{"call": 51318, "smiles": "COc1ccc(N2CCN(C(=O)c3cncc(C)n3)CC2)cc1", "score": -0.9649580121040344, "best_so_far": 0.09763296693563461}
+{"call": 51319, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -1.0025484561920166, "best_so_far": 0.09763296693563461}
+{"call": 51320, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(I)cc3)CC2)cc1", "score": -0.9668693542480469, "best_so_far": 0.09763296693563461}
+{"call": 51321, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6697891354560852, "best_so_far": 0.09763296693563461}
+{"call": 51322, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1", "score": -1.160751461982727, "best_so_far": 0.09763296693563461}
+{"call": 51323, "smiles": "CS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccccc3)CC2)c1", "score": -1.1537309885025024, "best_so_far": 0.09763296693563461}
+{"call": 51324, "smiles": "O=C(c1cccc(O)c1)N1CCC(c2nc(O)c3ccccc3n2)CC1", "score": -0.546106219291687, "best_so_far": 0.09763296693563461}
+{"call": 51325, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.958052933216095, "best_so_far": 0.09763296693563461}
+{"call": 51326, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.048819661140442, "best_so_far": 0.09763296693563461}
+{"call": 51327, "smiles": "C[C@H]1C[NH+](C)CCN1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1743602752685547, "best_so_far": 0.09763296693563461}
+{"call": 51328, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCCC[C@@H]1c1ccccc1", "score": -1.0612376928329468, "best_so_far": 0.09763296693563461}
+{"call": 51329, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.194793939590454, "best_so_far": 0.09763296693563461}
+{"call": 51330, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.0887675285339355, "best_so_far": 0.09763296693563461}
+{"call": 51331, "smiles": "O=C(c1ccc(OCCO)cc1)N1CCCC2(CCOCC2)C1", "score": -1.5094090700149536, "best_so_far": 0.09763296693563461}
+{"call": 51332, "smiles": "COc1ccc(C(=O)NC2CCC(S(N)(=O)=O)CC2)cc1", "score": -1.3962428569793701, "best_so_far": 0.09763296693563461}
+{"call": 51333, "smiles": "CC(C)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1049095392227173, "best_so_far": 0.09763296693563461}
+{"call": 51334, "smiles": "CCc1cccc(N2CCN(C(=O)c3ccc(C)cn3)CC2)c1", "score": -1.0141161680221558, "best_so_far": 0.09763296693563461}
+{"call": 51335, "smiles": "CCN1CCN(C(=O)c2cccc(-c3ccc(Cl)cc3)c2)CC1", "score": -0.9698245525360107, "best_so_far": 0.09763296693563461}
+{"call": 51336, "smiles": "CC(C)[NH+]1CCN(C(=O)c2cccc(-c3ccccc3)c2)CC1", "score": -1.1484179496765137, "best_so_far": 0.09763296693563461}
+{"call": 51337, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1", "score": -1.0813559293746948, "best_so_far": 0.09763296693563461}
+{"call": 51338, "smiles": "C[NH+](C)C1CCN(C(=O)[C@@H]2CCO[C@H](c3ccccc3)C2)CC1", "score": -1.2754303216934204, "best_so_far": 0.09763296693563461}
+{"call": 51339, "smiles": "CC[NH+]1CCC(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9127529263496399, "best_so_far": 0.09763296693563461}
+{"call": 51340, "smiles": "CC(C)C1CCN(C(=O)N2CCO[C@H](c3ccccc3)C2)CC1", "score": -1.2563027143478394, "best_so_far": 0.09763296693563461}
+{"call": 51341, "smiles": "O=C1CCc2cc(C(=O)N3CCC(c4cccc(Cl)c4)CC3)ccc21", "score": -0.5620336532592773, "best_so_far": 0.09763296693563461}
+{"call": 51342, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4cccc(F)c4)CC3)ccc2n1", "score": -0.512694239616394, "best_so_far": 0.09763296693563461}
+{"call": 51343, "smiles": "Cc1ccc2ccc(C(=O)N3CCC(c4cccc(Cl)c4)CC3)cc2c1", "score": -0.6645996570587158, "best_so_far": 0.09763296693563461}
+{"call": 51344, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCC(c2cccc(F)c2)CC1", "score": -0.44250771403312683, "best_so_far": 0.09763296693563461}
+{"call": 51345, "smiles": "O=C(c1ccc2cc(S)ccc2c1)N1CCC(c2cccc(F)c2)CC1", "score": -0.5869436264038086, "best_so_far": 0.09763296693563461}
+{"call": 51346, "smiles": "Cc1cccc(C2CCN(C(=O)c3c(F)cc(F)cc3F)CC2)c1", "score": -0.4122874438762665, "best_so_far": 0.09763296693563461}
+{"call": 51347, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCC(c2cccc(F)c2)CC1", "score": -0.3307281732559204, "best_so_far": 0.09763296693563461}
+{"call": 51348, "smiles": "Cc1cc(F)cc(C)c1C(=O)N1CCC(c2cccc(F)c2)CC1", "score": -0.5211990475654602, "best_so_far": 0.09763296693563461}
+{"call": 51349, "smiles": "Cc1cccc(C(=O)N2CCC(c3nc(O)c4ccccc4n3)CC2)c1", "score": -0.49249833822250366, "best_so_far": 0.09763296693563461}
+{"call": 51350, "smiles": "Cc1cccc(C(=O)N2CCC(c3nc(O)c4ccccc4n3)CC2)c1", "score": -0.5049718022346497, "best_so_far": 0.09763296693563461}
+{"call": 51351, "smiles": "O=C(c1cccc(F)c1)N1CCC(c2cc(F)c(F)c(F)c2)CC1", "score": -0.34188559651374817, "best_so_far": 0.09763296693563461}
+{"call": 51352, "smiles": "O=C(c1cccc(Cl)c1)N1CCC(c2nc(O)c3ccccc3n2)CC1", "score": -0.3454582691192627, "best_so_far": 0.09763296693563461}
+{"call": 51353, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.37110933661460876, "best_so_far": 0.09763296693563461}
+{"call": 51354, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5438228845596313, "best_so_far": 0.09763296693563461}
+{"call": 51355, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5965317487716675, "best_so_far": 0.09763296693563461}
+{"call": 51356, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.3911164700984955, "best_so_far": 0.09763296693563461}
+{"call": 51357, "smiles": "C[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(O)cc1O", "score": -1.3452329635620117, "best_so_far": 0.09763296693563461}
+{"call": 51358, "smiles": "C[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(F)cc1F", "score": -0.9777365922927856, "best_so_far": 0.09763296693563461}
+{"call": 51359, "smiles": "C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1cc(F)ccc1F", "score": -0.9793580770492554, "best_so_far": 0.09763296693563461}
+{"call": 51360, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@H](C)Cc1ccc(Br)cc1", "score": -0.892402708530426, "best_so_far": 0.09763296693563461}
+{"call": 51361, "smiles": "C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(Cl)cc1Cl", "score": -0.7509862780570984, "best_so_far": 0.09763296693563461}
+{"call": 51362, "smiles": "Cc1ccc(C(=O)N[C@@H](C)Cc2ccc(Br)cc2)c(O)c1", "score": -1.08989679813385, "best_so_far": 0.09763296693563461}
+{"call": 51363, "smiles": "C[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(I)cc1F", "score": -0.8284165263175964, "best_so_far": 0.09763296693563461}
+{"call": 51364, "smiles": "Cc1cc(O)ccc1C(=O)N[C@@H](C)Cc1ccc(Br)cc1", "score": -1.0482105016708374, "best_so_far": 0.09763296693563461}
+{"call": 51365, "smiles": "Nc1cccc(C2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)c1", "score": -0.8253472447395325, "best_so_far": 0.09763296693563461}
+{"call": 51366, "smiles": "O=C(c1ccc(F)c2ncccc12)N1CCC(c2cccc(Br)c2)CC1", "score": -0.3815246522426605, "best_so_far": 0.09763296693563461}
+{"call": 51367, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2cccc(F)c2)CC1", "score": -0.5128247141838074, "best_so_far": 0.09763296693563461}
+{"call": 51368, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2cccc(F)c2)CC1", "score": -0.5327370762825012, "best_so_far": 0.09763296693563461}
+{"call": 51369, "smiles": "Cc1ccc(C(=O)N[C@H](C)Cc2ccc(I)cc2)c(C)n1", "score": -0.800238311290741, "best_so_far": 0.09763296693563461}
+{"call": 51370, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H](C)Cc1ccc(Cl)cc1", "score": -0.9755683541297913, "best_so_far": 0.09763296693563461}
+{"call": 51371, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@@H](C)Cc1ccc(Br)cc1", "score": -0.8818636536598206, "best_so_far": 0.09763296693563461}
+{"call": 51372, "smiles": "CC(Cc1ccc(N)cc1)NC(=O)c1cc(F)ccc1F", "score": -1.1102802753448486, "best_so_far": 0.09763296693563461}
+{"call": 51373, "smiles": "CC1(C)C[C@H](C(=O)NCc2ccc3ncsc3c2)CCO1", "score": -1.2717841863632202, "best_so_far": 0.09763296693563461}
+{"call": 51374, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(Br)cc3)oc2c1", "score": -1.204912543296814, "best_so_far": 0.09763296693563461}
+{"call": 51375, "smiles": "C[NH+]1CCCC[C@H]1C(=O)Nc1ccc(-c2ccc(O)cc2)cc1", "score": -1.175549864768982, "best_so_far": 0.09763296693563461}
+{"call": 51376, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)CN1", "score": -1.2537059783935547, "best_so_far": 0.09763296693563461}
+{"call": 51377, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9319677352905273, "best_so_far": 0.09763296693563461}
+{"call": 51378, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.371438980102539, "best_so_far": 0.09763296693563461}
+{"call": 51379, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -0.957031786441803, "best_so_far": 0.09763296693563461}
+{"call": 51380, "smiles": "O=C1[C@@H](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.4220296144485474, "best_so_far": 0.09763296693563461}
+{"call": 51381, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2608734369277954, "best_so_far": 0.09763296693563461}
+{"call": 51382, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2o1", "score": -1.2278845310211182, "best_so_far": 0.09763296693563461}
+{"call": 51383, "smiles": "Nc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.90252286195755, "best_so_far": 0.09763296693563461}
+{"call": 51384, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCC[NH+](C2CCCCC2)CC1", "score": -0.9536651968955994, "best_so_far": 0.09763296693563461}
+{"call": 51385, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.8741106986999512, "best_so_far": 0.09763296693563461}
+{"call": 51386, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4646587371826172, "best_so_far": 0.09763296693563461}
+{"call": 51387, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CC[NH2+]CC2)C1", "score": -1.0972042083740234, "best_so_far": 0.09763296693563461}
+{"call": 51388, "smiles": "O=C(N[C@@H]1CCC2(CCC2)C1)c1ccc(C(F)(F)F)cc1", "score": -1.0946040153503418, "best_so_far": 0.09763296693563461}
+{"call": 51389, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.086761713027954, "best_so_far": 0.09763296693563461}
+{"call": 51390, "smiles": "CC(=O)N[C@@H]1CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1C", "score": -0.9928814768791199, "best_so_far": 0.09763296693563461}
+{"call": 51391, "smiles": "C[C@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0717402696609497, "best_so_far": 0.09763296693563461}
+{"call": 51392, "smiles": "O=C(Cc1ccccc1I)N[C@H]1CCCC[C@@H]1c1ccccc1", "score": -1.0847604274749756, "best_so_far": 0.09763296693563461}
+{"call": 51393, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.0781584978103638, "best_so_far": 0.09763296693563461}
+{"call": 51394, "smiles": "O=C(Cc1ccc(Br)cc1)Nc1ccn(C2CCCC2)n1", "score": -1.1960469484329224, "best_so_far": 0.09763296693563461}
+{"call": 51395, "smiles": "Cc1ccc(F)c(C(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)c1", "score": -0.22231657803058624, "best_so_far": 0.09763296693563461}
+{"call": 51396, "smiles": "C[C@@H]1CC[NH+](CC(=O)NCc2ccc(F)c(Br)c2)C1", "score": -1.0990839004516602, "best_so_far": 0.09763296693563461}
+{"call": 51397, "smiles": "CCc1ccc(NC(=O)N2CCC[C@@H](C3CCOCC3)C2)cc1", "score": -1.321709394454956, "best_so_far": 0.09763296693563461}
+{"call": 51398, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2102593183517456, "best_so_far": 0.09763296693563461}
+{"call": 51399, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.888696014881134, "best_so_far": 0.09763296693563461}
+{"call": 51400, "smiles": "C[C@@H]1C[NH+](Cc2ccc(C[NH+]3CCOCC3)cc2)C[C@@H](C)O1", "score": -1.5246366262435913, "best_so_far": 0.09763296693563461}
+{"call": 51401, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)CCCN3)cn1", "score": -1.0963428020477295, "best_so_far": 0.09763296693563461}
+{"call": 51402, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0894135236740112, "best_so_far": 0.09763296693563461}
+{"call": 51403, "smiles": "Cc1cc(CC(=O)Nc2nc(-c3ccccc3)cs2)no1", "score": -1.3967400789260864, "best_so_far": 0.09763296693563461}
+{"call": 51404, "smiles": "CC(C)(C)C(=O)NC1CC[NH+](CCc2ccccc2)CC1", "score": -1.537927508354187, "best_so_far": 0.09763296693563461}
+{"call": 51405, "smiles": "CC(C)C(=O)N[C@@H]1CCC[NH+](Cc2cc(Br)ccc2F)C1", "score": -0.8730571269989014, "best_so_far": 0.09763296693563461}
+{"call": 51406, "smiles": "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.9313477277755737, "best_so_far": 0.09763296693563461}
+{"call": 51407, "smiles": "O=C(c1cc(F)ccc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.972672700881958, "best_so_far": 0.09763296693563461}
+{"call": 51408, "smiles": "O=C(c1cc(F)ccc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0599673986434937, "best_so_far": 0.09763296693563461}
+{"call": 51409, "smiles": "Cc1ccc(NC(=O)N2CC[C@@](O)(c3cccs3)C2)cc1", "score": -1.506575345993042, "best_so_far": 0.09763296693563461}
+{"call": 51410, "smiles": "C[C@@H]1C[NH+](Cc2ccc(O)cc2)CCN1Cc1ccccc1", "score": -1.4923360347747803, "best_so_far": 0.09763296693563461}
+{"call": 51411, "smiles": "Cc1ccc([C@@H]2CCC[C@H]2NC(=O)c2cc(C)on2)cc1", "score": -1.1675323247909546, "best_so_far": 0.09763296693563461}
+{"call": 51412, "smiles": "Fc1ccc(-c2noc(COc3ccc(Cl)cc3F)n2)cc1", "score": -0.8416443467140198, "best_so_far": 0.09763296693563461}
+{"call": 51413, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.1353296041488647, "best_so_far": 0.09763296693563461}
+{"call": 51414, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[NH2+]C[C@@H]3O)cc2)cc1", "score": -1.1135765314102173, "best_so_far": 0.09763296693563461}
+{"call": 51415, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)nc1", "score": -1.1622668504714966, "best_so_far": 0.09763296693563461}
+{"call": 51416, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0807667970657349, "best_so_far": 0.09763296693563461}
+{"call": 51417, "smiles": "C[NH+]1CCC[C@@H](NC(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -1.0421350002288818, "best_so_far": 0.09763296693563461}
+{"call": 51418, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1030938625335693, "best_so_far": 0.09763296693563461}
+{"call": 51419, "smiles": "O=C(NC1CCN(c2ccc(F)cc2Cl)CC1)c1ccccc1", "score": -0.9980111718177795, "best_so_far": 0.09763296693563461}
+{"call": 51420, "smiles": "C[C@@H]1COCCN1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -1.014880657196045, "best_so_far": 0.09763296693563461}
+{"call": 51421, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0843201875686646, "best_so_far": 0.09763296693563461}
+{"call": 51422, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N", "score": -0.9069947004318237, "best_so_far": 0.09763296693563461}
+{"call": 51423, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -0.9864173531532288, "best_so_far": 0.09763296693563461}
+{"call": 51424, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.8641886115074158, "best_so_far": 0.09763296693563461}
+{"call": 51425, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCCCC2)nc1", "score": -0.9977365136146545, "best_so_far": 0.09763296693563461}
+{"call": 51426, "smiles": "O=C(NCc1ccc(Br)cc1)C1CCC2(CC1)OCCO2", "score": -1.4636918306350708, "best_so_far": 0.09763296693563461}
+{"call": 51427, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7494421601295471, "best_so_far": 0.09763296693563461}
+{"call": 51428, "smiles": "O=C(Nc1ccccn1)N1CCCN(c2ccc(Cl)cc2)CC1", "score": -1.106408953666687, "best_so_far": 0.09763296693563461}
+{"call": 51429, "smiles": "c1ccc(Cc2nnc(-c3ccccc3)n2-c2ccccc2)cc1", "score": -1.1529057025909424, "best_so_far": 0.09763296693563461}
+{"call": 51430, "smiles": "c1ccc(CNCc2nnc(-c3cccs3)s2)cc1", "score": -1.3344894647598267, "best_so_far": 0.09763296693563461}
+{"call": 51431, "smiles": "Nc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.1620545387268066, "best_so_far": 0.09763296693563461}
+{"call": 51432, "smiles": "Cc1ccc(C[NH2+][C@H]2CCO[C@H](c3ccc(Br)cc3)C2)cn1", "score": -1.147786021232605, "best_so_far": 0.09763296693563461}
+{"call": 51433, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.0520371198654175, "best_so_far": 0.09763296693563461}
+{"call": 51434, "smiles": "Cc1ccc(N2CCC[C@@H](NC(=O)c3ccccc3F)C2)cc1", "score": -1.1391888856887817, "best_so_far": 0.09763296693563461}
+{"call": 51435, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.12386155128479, "best_so_far": 0.09763296693563461}
+{"call": 51436, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1293067932128906, "best_so_far": 0.09763296693563461}
+{"call": 51437, "smiles": "CCC(C)(C)C(=O)N1CCC(NC(=O)C2CCCCC2)CC1", "score": -1.2186304330825806, "best_so_far": 0.09763296693563461}
+{"call": 51438, "smiles": "Nc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.8959055542945862, "best_so_far": 0.09763296693563461}
+{"call": 51439, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c(C)c1", "score": -1.057191252708435, "best_so_far": 0.09763296693563461}
+{"call": 51440, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8671806454658508, "best_so_far": 0.09763296693563461}
+{"call": 51441, "smiles": "Fc1ccc(-c2noc(COc3ccc(F)cc3F)n2)cc1", "score": -0.9044658541679382, "best_so_far": 0.09763296693563461}
+{"call": 51442, "smiles": "Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)c(F)c1", "score": -0.8769624829292297, "best_so_far": 0.09763296693563461}
+{"call": 51443, "smiles": "Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)c(N)c1", "score": -0.9859846830368042, "best_so_far": 0.09763296693563461}
+{"call": 51444, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(C)c1", "score": -0.9623180031776428, "best_so_far": 0.09763296693563461}
+{"call": 51445, "smiles": "Fc1ccc(C[NH+]2CCC(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1738280057907104, "best_so_far": 0.09763296693563461}
+{"call": 51446, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3679388761520386, "best_so_far": 0.09763296693563461}
+{"call": 51447, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9425798058509827, "best_so_far": 0.09763296693563461}
+{"call": 51448, "smiles": "C[C@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.8953537940979004, "best_so_far": 0.09763296693563461}
+{"call": 51449, "smiles": "Cc1nc(CN2CCCC(Cc3cc(F)ccc3F)C2)no1", "score": -0.9514997005462646, "best_so_far": 0.09763296693563461}
+{"call": 51450, "smiles": "CC(C)C(=O)N[C@H]1CCC[NH+](Cc2cc(Br)ccc2O)C1", "score": -1.067455768585205, "best_so_far": 0.09763296693563461}
+{"call": 51451, "smiles": "Cc1noc(C[NH+]2CCC[C@H](Cc3cc(Br)ccc3F)C2)n1", "score": -0.7909146547317505, "best_so_far": 0.09763296693563461}
+{"call": 51452, "smiles": "Fc1ccc(F)c(C[NH2+][C@@H]2CCN(c3ccc(Cl)cc3)C2)c1", "score": -0.8245099186897278, "best_so_far": 0.09763296693563461}
+{"call": 51453, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7006361484527588, "best_so_far": 0.09763296693563461}
+{"call": 51454, "smiles": "C[C@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@H]1C", "score": -0.5039911270141602, "best_so_far": 0.09763296693563461}
+{"call": 51455, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7887009978294373, "best_so_far": 0.09763296693563461}
+{"call": 51456, "smiles": "CC(C)[C@H](C)C(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1", "score": -0.8967229127883911, "best_so_far": 0.09763296693563461}
+{"call": 51457, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cc(O)ccc1Cl", "score": -1.0028804540634155, "best_so_far": 0.09763296693563461}
+{"call": 51458, "smiles": "Cc1ccc(O)cc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.133724570274353, "best_so_far": 0.09763296693563461}
+{"call": 51459, "smiles": "Cc1ccc(C)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.123246669769287, "best_so_far": 0.09763296693563461}
+{"call": 51460, "smiles": "Cc1ccc(I)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -0.9211976528167725, "best_so_far": 0.09763296693563461}
+{"call": 51461, "smiles": "O=C(c1cc(F)ccc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0161956548690796, "best_so_far": 0.09763296693563461}
+{"call": 51462, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCC(c2ccccc2)CC1", "score": -1.0684077739715576, "best_so_far": 0.09763296693563461}
+{"call": 51463, "smiles": "Cc1ccc(F)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1069287061691284, "best_so_far": 0.09763296693563461}
+{"call": 51464, "smiles": "O=C(c1cc(F)ccc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9543201327323914, "best_so_far": 0.09763296693563461}
+{"call": 51465, "smiles": "CC(C)(C#N)C(=O)N1CCN(c2ccc(-c3ccccc3)cc2)CC1", "score": -0.9444826245307922, "best_so_far": 0.09763296693563461}
+{"call": 51466, "smiles": "CC(C)(C)CC(=O)N1CCN(c2ccc(N3CCOC3=O)cc2)CC1", "score": -0.9716185927391052, "best_so_far": 0.09763296693563461}
+{"call": 51467, "smiles": "CC(C)CCC(=O)N1CCN(c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -0.8719268441200256, "best_so_far": 0.09763296693563461}
+{"call": 51468, "smiles": "Cc1nc(-c2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)no1", "score": -0.7748262286186218, "best_so_far": 0.09763296693563461}
+{"call": 51469, "smiles": "C[C@@H]1[C@@H](C)CCCN1C(=O)C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5822244882583618, "best_so_far": 0.09763296693563461}
+{"call": 51470, "smiles": "Cc1ccc(N2CCN(C(=O)C(=O)N3CCC[C@H](C)[C@H]3C)CC2)cc1", "score": -0.7635247111320496, "best_so_far": 0.09763296693563461}
+{"call": 51471, "smiles": "Cc1ccc(N2CCN(C(=O)C(=O)N3CCC[C@@H](C)[C@@H]3C)CC2)cc1", "score": -0.6697437763214111, "best_so_far": 0.09763296693563461}
+{"call": 51472, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H]1C", "score": -0.5570148825645447, "best_so_far": 0.09763296693563461}
+{"call": 51473, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.7876895070075989, "best_so_far": 0.09763296693563461}
+{"call": 51474, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7234224677085876, "best_so_far": 0.09763296693563461}
+{"call": 51475, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.7172753810882568, "best_so_far": 0.09763296693563461}
+{"call": 51476, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8504359126091003, "best_so_far": 0.09763296693563461}
+{"call": 51477, "smiles": "Cc1nc(-c2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)n[n-]1", "score": -0.666724443435669, "best_so_far": 0.09763296693563461}
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+{"call": 51603, "smiles": "CNC(=O)c1ccc2c(c1)N=C2C", "score": -1.5203258991241455, "best_so_far": 0.09763296693563461}
+{"call": 51604, "smiles": "CNC(=O)c1ccc2c(c1)C(C)=N2", "score": -1.6795380115509033, "best_so_far": 0.09763296693563461}
+{"call": 51605, "smiles": "NC(=O)Cc1ccccc1", "score": -1.9763836860656738, "best_so_far": 0.09763296693563461}
+{"call": 51606, "smiles": "NC(=O)Cc1ccccc1", "score": -1.976383924484253, "best_so_far": 0.09763296693563461}
+{"call": 51607, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
+{"call": 51608, "smiles": "CC(C(N)=O)c1ccccc1", "score": -1.87933349609375, "best_so_far": 0.09763296693563461}
+{"call": 51609, "smiles": "C[C@@H]1CN(C(N)=O)CC1c1ccccc1", "score": -1.705191969871521, "best_so_far": 0.09763296693563461}
+{"call": 51610, "smiles": "C[C@H]1CN(C(N)=O)CCN1c1ccccc1", "score": -1.593671441078186, "best_so_far": 0.09763296693563461}
+{"call": 51611, "smiles": "C[C@@H]1CN(C(N)=O)CC1c1ccccc1", "score": -1.6608225107192993, "best_so_far": 0.09763296693563461}
+{"call": 51612, "smiles": "CC1(c2ccccc2)CN(C(N)=O)C1", "score": -1.7573912143707275, "best_so_far": 0.09763296693563461}
+{"call": 51613, "smiles": "CNC=O", "score": -2.2790350914001465, "best_so_far": 0.09763296693563461}
+{"call": 51614, "smiles": "CNC(=O)c1ccc2c(c1)C(C)=N2", "score": -1.6741732358932495, "best_so_far": 0.09763296693563461}
+{"call": 51615, "smiles": "CNC(=O)c1ccc2c(c1)CCO2", "score": -1.7591490745544434, "best_so_far": 0.09763296693563461}
+{"call": 51616, "smiles": "CNC(=O)c1ccc2c(c1)C(C)=N2", "score": -1.6741870641708374, "best_so_far": 0.09763296693563461}
+{"call": 51617, "smiles": "Fc1ccccc1", "score": -2.098660945892334, "best_so_far": 0.09763296693563461}
+{"call": 51618, "smiles": "Fc1ccccc1", "score": -2.098661184310913, "best_so_far": 0.09763296693563461}
+{"call": 51619, "smiles": "Fc1ccccc1", "score": -2.098660945892334, "best_so_far": 0.09763296693563461}
+{"call": 51620, "smiles": "Fc1ccccc1", "score": -2.098660707473755, "best_so_far": 0.09763296693563461}
+{"call": 51621, "smiles": "CC1CN(c2ccc(NC=O)cc2)C1=O", "score": -1.7338221073150635, "best_so_far": 0.09763296693563461}
+{"call": 51622, "smiles": "CC1CN(c2ccc(NC=O)cc2)C1=O", "score": -1.6860408782958984, "best_so_far": 0.09763296693563461}
+{"call": 51623, "smiles": "CC1CN(c2ccc(NC=O)cc2)C1=O", "score": -1.733114242553711, "best_so_far": 0.09763296693563461}
+{"call": 51624, "smiles": "CC1CN(c2ccc(NC=O)cc2)C1=O", "score": -1.7331123352050781, "best_so_far": 0.09763296693563461}
+{"call": 51625, "smiles": "O=CNC1CCNCC1", "score": -2.013068675994873, "best_so_far": 0.09763296693563461}
+{"call": 51626, "smiles": "O=CNC1CCOCC1", "score": -2.037358045578003, "best_so_far": 0.09763296693563461}
+{"call": 51627, "smiles": "NC(=O)c1ccc(F)cc1", "score": -1.8852232694625854, "best_so_far": 0.09763296693563461}
+{"call": 51628, "smiles": "O=CNC1CCNCC1", "score": -2.014098644256592, "best_so_far": 0.09763296693563461}
+{"call": 51629, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.2193819284439087, "best_so_far": 0.09763296693563461}
+{"call": 51630, "smiles": "O=C(c1ccc(CO)cc1)N1CCN(c2ccc(Br)cn2)CC1", "score": -1.0044270753860474, "best_so_far": 0.09763296693563461}
+{"call": 51631, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3C)no2)cc1", "score": -1.1061911582946777, "best_so_far": 0.09763296693563461}
+{"call": 51632, "smiles": "O=C(NCCC1CC1)N[C@@H]1CC[NH+]2CCC[C@@H]2C1", "score": -1.5816988945007324, "best_so_far": 0.09763296693563461}
+{"call": 51633, "smiles": "Cc1ccc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6367146968841553, "best_so_far": 0.09763296693563461}
+{"call": 51634, "smiles": "O=C(Nc1ccc(Cl)cc1)C1(c2ccc(Cl)cc2)CCC1", "score": -1.2019063234329224, "best_so_far": 0.09763296693563461}
+{"call": 51635, "smiles": "Fc1ccc(-c2nc(SCCc3ccc(Br)cc3)n[nH]2)cc1", "score": -0.7699230909347534, "best_so_far": 0.09763296693563461}
+{"call": 51636, "smiles": "Cc1ccccc1NC(=O)c1cn(-c2ccc(F)cc2)nc1C", "score": -0.7640976309776306, "best_so_far": 0.09763296693563461}
+{"call": 51637, "smiles": "CCC(C)C(=O)N1CCC(CNc2ccc(F)cc2)CC1", "score": -1.20168137550354, "best_so_far": 0.09763296693563461}
+{"call": 51638, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "score": -1.1453763246536255, "best_so_far": 0.09763296693563461}
+{"call": 51639, "smiles": "Cc1ccc(CNC(=O)Cc2nc3ccccc3o2)cn1", "score": -1.2753294706344604, "best_so_far": 0.09763296693563461}
+{"call": 51640, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2F)C1)c1ccccc1", "score": -1.0742113590240479, "best_so_far": 0.09763296693563461}
+{"call": 51641, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCOCC2)nc1", "score": -0.8682838082313538, "best_so_far": 0.09763296693563461}
+{"call": 51642, "smiles": "O=C(Nc1ccc(-n2cccn2)cc1)c1ccc2ncsc2c1", "score": -0.9680963158607483, "best_so_far": 0.09763296693563461}
+{"call": 51643, "smiles": "C[NH+]1CC[C@H](NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)C1", "score": -1.2046602964401245, "best_so_far": 0.09763296693563461}
+{"call": 51644, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(CC(F)(F)F)CC1", "score": -1.05470609664917, "best_so_far": 0.09763296693563461}
+{"call": 51645, "smiles": "Cc1ccc(N=C(O)C(=O)N2CCN(Cc3ccccc3)CC2)cc1", "score": -1.2180722951889038, "best_so_far": 0.09763296693563461}
+{"call": 51646, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(Br)cc1F", "score": -0.8848311305046082, "best_so_far": 0.09763296693563461}
+{"call": 51647, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060281991958618, "best_so_far": 0.09763296693563461}
+{"call": 51648, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1F", "score": -1.2742455005645752, "best_so_far": 0.09763296693563461}
+{"call": 51649, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)C(=O)N1CCCC1", "score": -1.339270830154419, "best_so_far": 0.09763296693563461}
+{"call": 51650, "smiles": "Cc1nc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)sc1C", "score": -0.6450762152671814, "best_so_far": 0.09763296693563461}
+{"call": 51651, "smiles": "Cc1ccc(C(=O)N[C@H]2CC[C@](O)(c3ccccc3)C2)o1", "score": -1.550159215927124, "best_so_far": 0.09763296693563461}
+{"call": 51652, "smiles": "Fc1ccc(-c2nc(COc3ccc(Cl)cc3F)no2)cc1", "score": -0.8399456739425659, "best_so_far": 0.09763296693563461}
+{"call": 51653, "smiles": "CC(C)c1nn(C)cc1C(=O)N1CCC(C(=O)O)CC1", "score": -0.8635777831077576, "best_so_far": 0.09763296693563461}
+{"call": 51654, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(O)c1", "score": -1.2064827680587769, "best_so_far": 0.09763296693563461}
+{"call": 51655, "smiles": "CC(C)N1CCN(C(=O)c2ccc(N3CCNCC3)cc2)CC1", "score": -0.9839757084846497, "best_so_far": 0.09763296693563461}
+{"call": 51656, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0937126874923706, "best_so_far": 0.09763296693563461}
+{"call": 51657, "smiles": "O=C1CN(C2CCN(C(=O)Cc3ccccc3)CC2)CCN1", "score": -1.3546556234359741, "best_so_far": 0.09763296693563461}
+{"call": 51658, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8690500855445862, "best_so_far": 0.09763296693563461}
+{"call": 51659, "smiles": "CC1(C)CN(c2ccc(CNc3ccccc3)cc2)CCO1", "score": -1.5536757707595825, "best_so_far": 0.09763296693563461}
+{"call": 51660, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2F)cn1", "score": -0.8791427612304688, "best_so_far": 0.09763296693563461}
+{"call": 51661, "smiles": "Cc1ncccc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8311882615089417, "best_so_far": 0.09763296693563461}
+{"call": 51662, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(O)ccc1O", "score": -1.245347261428833, "best_so_far": 0.09763296693563461}
+{"call": 51663, "smiles": "Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)N[C@H]1CCCC[C@@H]1O", "score": -0.7034650444984436, "best_so_far": 0.09763296693563461}
+{"call": 51664, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0841563940048218, "best_so_far": 0.09763296693563461}
+{"call": 51665, "smiles": "O=C(NC1CCCCC1)[C@@H]1CCC(=O)N(C2CCCCC2)C1", "score": -1.1847527027130127, "best_so_far": 0.09763296693563461}
+{"call": 51666, "smiles": "CC1(C)C[C@H](NC(=O)c2ccc(C(N)=O)cc2)CCO1", "score": -1.5436569452285767, "best_so_far": 0.09763296693563461}
+{"call": 51667, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.1294604539871216, "best_so_far": 0.09763296693563461}
+{"call": 51668, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.030785083770752, "best_so_far": 0.09763296693563461}
+{"call": 51669, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)c1cc(Cl)c[nH]1", "score": -1.0093533992767334, "best_so_far": 0.09763296693563461}
+{"call": 51670, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0536127090454102, "best_so_far": 0.09763296693563461}
+{"call": 51671, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)o1", "score": -1.1276248693466187, "best_so_far": 0.09763296693563461}
+{"call": 51672, "smiles": "[NH3+][C@@H]1CCC[C@H](NC(=O)c2ccc(-c3ccc(Br)cc3)cc2)C1", "score": -0.8860254287719727, "best_so_far": 0.09763296693563461}
+{"call": 51673, "smiles": "Brc1ccc(OCCNCCc2ccccc2)cc1", "score": -1.6374516487121582, "best_so_far": 0.09763296693563461}
+{"call": 51674, "smiles": "Cc1ccc(C2CC[NH+](CCOc3cnn(C)c3)CC2)cc1", "score": -1.3886319398880005, "best_so_far": 0.09763296693563461}
+{"call": 51675, "smiles": "O=C1CN(c2ccccc2)CCN1CCOc1ccc(Cl)cc1", "score": -1.2865368127822876, "best_so_far": 0.09763296693563461}
+{"call": 51676, "smiles": "O=C(NCCc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1", "score": -1.5299094915390015, "best_so_far": 0.09763296693563461}
+{"call": 51677, "smiles": "Cc1nnc(N(C)Cc2ccc(Cl)cc2)n1-c1ccccc1", "score": -0.8618104457855225, "best_so_far": 0.09763296693563461}
+{"call": 51678, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccccc1F", "score": -1.032865047454834, "best_so_far": 0.09763296693563461}
+{"call": 51679, "smiles": "CC(C)(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -0.9974191188812256, "best_so_far": 0.09763296693563461}
+{"call": 51680, "smiles": "CC(C)(C(=O)N[C@H]1CCOc2ccccc2C1)c1cccc(Cl)c1", "score": -0.9272450804710388, "best_so_far": 0.09763296693563461}
+{"call": 51681, "smiles": "CC(C)C[C@H](OC(C)C)C(=O)Nc1ccc2cc[nH]c2c1", "score": -1.3732930421829224, "best_so_far": 0.09763296693563461}
+{"call": 51682, "smiles": "CC(=O)c1ccc(C(=O)NCCN(C)C)cc1", "score": -1.6716877222061157, "best_so_far": 0.09763296693563461}
+{"call": 51683, "smiles": "CC(C)c1c(NC(=O)c2cc3ccccc3s2)cnn1C", "score": -0.7023012638092041, "best_so_far": 0.09763296693563461}
+{"call": 51684, "smiles": "Cc1nc(C(C)C)c(NC(=O)N2CC[C@@](C)(O)C2)s1", "score": -1.070418357849121, "best_so_far": 0.09763296693563461}
+{"call": 51685, "smiles": "C[C@H]1COCCN(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C1", "score": -1.4828319549560547, "best_so_far": 0.09763296693563461}
+{"call": 51686, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.1031783819198608, "best_so_far": 0.09763296693563461}
+{"call": 51687, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.2091624736785889, "best_so_far": 0.09763296693563461}
+{"call": 51688, "smiles": "C[NH+]1CCC[C@@H](NC(=O)NCC2CCCCC2)C1", "score": -1.6441378593444824, "best_so_far": 0.09763296693563461}
+{"call": 51689, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565201044082642, "best_so_far": 0.09763296693563461}
+{"call": 51690, "smiles": "CC(=O)c1ccc(NC(=O)N2CCC3(CCC3)C2)cc1", "score": -1.5281932353973389, "best_so_far": 0.09763296693563461}
+{"call": 51691, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -1.096117377281189, "best_so_far": 0.09763296693563461}
+{"call": 51692, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.056518316268921, "best_so_far": 0.09763296693563461}
+{"call": 51693, "smiles": "CC(C)c1c(NC(=O)c2ccc3ncsc3c2)cnn1C", "score": -0.6170933246612549, "best_so_far": 0.09763296693563461}
+{"call": 51694, "smiles": "CC(C)c1nn(C)cc1NC(=O)c1cc2ccccc2[nH]1", "score": -0.885103702545166, "best_so_far": 0.09763296693563461}
+{"call": 51695, "smiles": "CC(C)c1c(C(=O)NC2CC3(CCC3)C2)cnn1C", "score": -0.9798997044563293, "best_so_far": 0.09763296693563461}
+{"call": 51696, "smiles": "CC(C)c1c(C(=O)N[C@H]2C[C@@H]2C2CCOCC2)cnn1C", "score": -0.8745030760765076, "best_so_far": 0.09763296693563461}
+{"call": 51697, "smiles": "Cc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@H]1CCCC[C@@H]1[NH3+]", "score": -0.5480806231498718, "best_so_far": 0.09763296693563461}
+{"call": 51698, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9474440813064575, "best_so_far": 0.09763296693563461}
+{"call": 51699, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "score": -0.8624849319458008, "best_so_far": 0.09763296693563461}
+{"call": 51700, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)c1ccc(-c2ccc(F)cc2)nn1", "score": -0.8024764060974121, "best_so_far": 0.09763296693563461}
+{"call": 51701, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8959058523178101, "best_so_far": 0.09763296693563461}
+{"call": 51702, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cn1", "score": -0.9999541640281677, "best_so_far": 0.09763296693563461}
+{"call": 51703, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9054532647132874, "best_so_far": 0.09763296693563461}
+{"call": 51704, "smiles": "Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.026943564414978, "best_so_far": 0.09763296693563461}
+{"call": 51705, "smiles": "C[C@H]1CC[C@@H](c2ccccc2)[NH+]1Cc1ccc(S(C)(=O)=O)cc1", "score": -1.2037259340286255, "best_so_far": 0.09763296693563461}
+{"call": 51706, "smiles": "Cc1cc(Br)ccc1CNc1cnn(C)c1-c1ccccc1", "score": -0.8044341206550598, "best_so_far": 0.09763296693563461}
+{"call": 51707, "smiles": "Cn1cc(NCc2ccc(I)cc2F)c(-c2ccccc2)n1", "score": -0.7616209387779236, "best_so_far": 0.09763296693563461}
+{"call": 51708, "smiles": "O[C@@]1(Cc2ccccc2)CC[NH+](Cc2ccc(F)cc2Br)C1", "score": -1.2953847646713257, "best_so_far": 0.09763296693563461}
+{"call": 51709, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.8766705393791199, "best_so_far": 0.09763296693563461}
+{"call": 51710, "smiles": "Cn1nc(-c2ccc(F)cc2)cc1NC(=O)c1ccccc1Br", "score": -0.6147502064704895, "best_so_far": 0.09763296693563461}
+{"call": 51711, "smiles": "CC1CC(NC(=O)c2ccccc2-c2ccc(Cl)cc2)C1", "score": -1.063511848449707, "best_so_far": 0.09763296693563461}
+{"call": 51712, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1212760210037231, "best_so_far": 0.09763296693563461}
+{"call": 51713, "smiles": "O=C(C[C@@H]1C(=O)Nc2ccc(Cl)cc21)NCc1cccc(O)c1", "score": -0.9092037081718445, "best_so_far": 0.09763296693563461}
+{"call": 51714, "smiles": "O=C(CCC(=O)c1cccc(O)c1)NC1CCc2ccccc2CC1", "score": -1.0753238201141357, "best_so_far": 0.09763296693563461}
+{"call": 51715, "smiles": "O=C(C[C@H]1CC(=O)c2ccccc21)NCCCCc1cccc(F)c1", "score": -1.0669517517089844, "best_so_far": 0.09763296693563461}
+{"call": 51716, "smiles": "O=C(CCC(=O)Nc1cccc(I)c1)Nc1cccc(F)c1", "score": -1.243076205253601, "best_so_far": 0.09763296693563461}
+{"call": 51717, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cn1", "score": -1.2333461046218872, "best_so_far": 0.09763296693563461}
+{"call": 51718, "smiles": "O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(O)cc1", "score": -1.2756843566894531, "best_so_far": 0.09763296693563461}
+{"call": 51719, "smiles": "O=C(NCC(O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3805361986160278, "best_so_far": 0.09763296693563461}
+{"call": 51720, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3636548519134521, "best_so_far": 0.09763296693563461}
+{"call": 51721, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.8427258729934692, "best_so_far": 0.09763296693563461}
+{"call": 51722, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2cccc(Br)c2)cc1", "score": -1.3654751777648926, "best_so_far": 0.09763296693563461}
+{"call": 51723, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.8791152238845825, "best_so_far": 0.09763296693563461}
+{"call": 51724, "smiles": "Cc1ccccc1NC(=O)N1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.1022589206695557, "best_so_far": 0.09763296693563461}
+{"call": 51725, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N[C@H]1CCCC[C@@H]1O", "score": -0.6974983811378479, "best_so_far": 0.09763296693563461}
+{"call": 51726, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N[C@@H]1CCCC[C@@H]1[NH3+]", "score": -0.6110526919364929, "best_so_far": 0.09763296693563461}
+{"call": 51727, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N[C@H]1CCCC[C@H]1O", "score": -0.6291100382804871, "best_so_far": 0.09763296693563461}
+{"call": 51728, "smiles": "Cc1c(C(=O)N[C@H]2CCCC[C@H]2C)cnn1-c1ccc(Cl)cc1", "score": -0.5371347665786743, "best_so_far": 0.09763296693563461}
+{"call": 51729, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.02700674533844, "best_so_far": 0.09763296693563461}
+{"call": 51730, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9639763832092285, "best_so_far": 0.09763296693563461}
+{"call": 51731, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1F", "score": -0.9805588126182556, "best_so_far": 0.09763296693563461}
+{"call": 51732, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)nc1)c1ccccc1F", "score": -0.9486267566680908, "best_so_far": 0.09763296693563461}
+{"call": 51733, "smiles": "CC(C)c1nn(C)cc1NC(=O)c1cc2ccccc2o1", "score": -0.9754757881164551, "best_so_far": 0.09763296693563461}
+{"call": 51734, "smiles": "CC(C)c1nn(C)cc1NC(=O)c1cc2ccccc2o1", "score": -0.9577586054801941, "best_so_far": 0.09763296693563461}
+{"call": 51735, "smiles": "CC(C)c1c(NC(=O)c2ccc3[nH]ccc3c2)cnn1C", "score": -0.8279304504394531, "best_so_far": 0.09763296693563461}
+{"call": 51736, "smiles": "CC(C)c1nn(C)cc1NC(=O)c1cc2ccccc2o1", "score": -0.9751706719398499, "best_so_far": 0.09763296693563461}
+{"call": 51737, "smiles": "Cc1nnc(SCc2ccc(N)cc2F)n1-c1ccccc1", "score": -0.7026820182800293, "best_so_far": 0.09763296693563461}
+{"call": 51738, "smiles": "Cc1cc(NCc2ccc(F)cc2F)n(-c2ccccc2)n1", "score": -0.88413405418396, "best_so_far": 0.09763296693563461}
+{"call": 51739, "smiles": "Cc1cc(F)ccc1CNc1cn(C)nc1-c1ccccc1", "score": -0.9215139746665955, "best_so_far": 0.09763296693563461}
+{"call": 51740, "smiles": "O[C@H]1C[C@@H](Cc2ccccc2)[NH+](Cc2ccc(Cl)cc2Cl)C1", "score": -1.0256493091583252, "best_so_far": 0.09763296693563461}
+{"call": 51741, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)nc1", "score": -0.7603064179420471, "best_so_far": 0.09763296693563461}
+{"call": 51742, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9934841394424438, "best_so_far": 0.09763296693563461}
+{"call": 51743, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -1.001456379890442, "best_so_far": 0.09763296693563461}
+{"call": 51744, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(-c2ccc(Cl)cc2)nn1", "score": -0.8202847838401794, "best_so_far": 0.09763296693563461}
+{"call": 51745, "smiles": "Cn1nc(NCc2ccc(F)cc2Cl)cc1-c1ccccc1", "score": -0.7819913625717163, "best_so_far": 0.09763296693563461}
+{"call": 51746, "smiles": "Cc1cc(NCc2ccc(F)cc2Cl)nn1-c1ccccc1", "score": -0.8371413350105286, "best_so_far": 0.09763296693563461}
+{"call": 51747, "smiles": "Cc1ccc(CNc2cn(C)nc2-c2ccccc2)c(Br)c1", "score": -0.8629785776138306, "best_so_far": 0.09763296693563461}
+{"call": 51748, "smiles": "Cc1cc(NCc2ccc(Cl)cc2Cl)nn1-c1ccccc1", "score": -0.8298704624176025, "best_so_far": 0.09763296693563461}
+{"call": 51749, "smiles": "Cn1cc(C(=O)Nc2ccnn2-c2ccc(Br)cc2)cn1", "score": -0.9587136507034302, "best_so_far": 0.09763296693563461}
+{"call": 51750, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "score": -1.0698367357254028, "best_so_far": 0.09763296693563461}
+{"call": 51751, "smiles": "Cc1nc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)co1", "score": -1.3134907484054565, "best_so_far": 0.09763296693563461}
+{"call": 51752, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)s1", "score": -1.1156033277511597, "best_so_far": 0.09763296693563461}
+{"call": 51753, "smiles": "Cc1cc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)c(C)o1", "score": -1.0749472379684448, "best_so_far": 0.09763296693563461}
+{"call": 51754, "smiles": "Cc1nn(C)cc1C(=O)NC1CC(c2ccc(F)cc2)C1", "score": -0.8459120988845825, "best_so_far": 0.09763296693563461}
+{"call": 51755, "smiles": "Cc1noc(C)c1C(=O)NC1CC(c2ccc(F)cc2)C1", "score": -0.8871472477912903, "best_so_far": 0.09763296693563461}
+{"call": 51756, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Br)cc1", "score": -0.9459072351455688, "best_so_far": 0.09763296693563461}
+{"call": 51757, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(N2CCOC2=O)CC1", "score": -1.1668641567230225, "best_so_far": 0.09763296693563461}
+{"call": 51758, "smiles": "C[NH+]1CCC[C@H](CNC(=O)CC(C)(C)c2ccccc2)C1", "score": -1.5924149751663208, "best_so_far": 0.09763296693563461}
+{"call": 51759, "smiles": "C[C@H]1CCC[C@H](NC(=O)c2ccc(CC(F)(F)F)cc2)C1", "score": -1.0287967920303345, "best_so_far": 0.09763296693563461}
+{"call": 51760, "smiles": "Oc1ccc(CNc2ccc(-c3ccc(Br)cc3)nn2)cc1", "score": -0.9632977247238159, "best_so_far": 0.09763296693563461}
+{"call": 51761, "smiles": "CC(C)(C)CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1", "score": -1.5702818632125854, "best_so_far": 0.09763296693563461}
+{"call": 51762, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -1.0901864767074585, "best_so_far": 0.09763296693563461}
+{"call": 51763, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)[C@H]1CC12CCOCC2", "score": -1.496496319770813, "best_so_far": 0.09763296693563461}
+{"call": 51764, "smiles": "Cc1cc(NCc2ccc(-c3ccccc3)cc2)ccc1Cl", "score": -1.1769027709960938, "best_so_far": 0.09763296693563461}
+{"call": 51765, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2cccc(F)c2)cn1", "score": -1.1891708374023438, "best_so_far": 0.09763296693563461}
+{"call": 51766, "smiles": "Cc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1", "score": -1.5246073007583618, "best_so_far": 0.09763296693563461}
+{"call": 51767, "smiles": "c1ccc(-c2nc(-c3ccccc3)n(CC3CCCCC3)n2)cc1", "score": -1.2096067667007446, "best_so_far": 0.09763296693563461}
+{"call": 51768, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCO[C@H](c2ccccc2)C1", "score": -1.174338698387146, "best_so_far": 0.09763296693563461}
+{"call": 51769, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Br)cc2)C1=O)C1CCCCC1", "score": -0.960748016834259, "best_so_far": 0.09763296693563461}
+{"call": 51770, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(Cc2ccccc2)CC1", "score": -0.9150376319885254, "best_so_far": 0.09763296693563461}
+{"call": 51771, "smiles": "CC1(NC(=O)N[C@H]2CCC3(CCOCC3)C2)CCCCC1", "score": -1.6046439409255981, "best_so_far": 0.09763296693563461}
+{"call": 51772, "smiles": "Cn1cc([C@H]2OCC[C@@H]2NC(=O)c2ccc(O)cc2)cn1", "score": -1.3008028268814087, "best_so_far": 0.09763296693563461}
+{"call": 51773, "smiles": "Nc1cccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)c1", "score": -0.9166191816329956, "best_so_far": 0.09763296693563461}
+{"call": 51774, "smiles": "CC(C)N=C(O)C(C)NCc1ccc(-c2cccs2)cc1", "score": -1.255622386932373, "best_so_far": 0.09763296693563461}
+{"call": 51775, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -1.0931545495986938, "best_so_far": 0.09763296693563461}
+{"call": 51776, "smiles": "O=C(NCCC[NH+]1CCCC2(CCOCC2)C1)c1ccccn1", "score": -1.5344185829162598, "best_so_far": 0.09763296693563461}
+{"call": 51777, "smiles": "c1ccc([C@H]2CCC[C@@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1", "score": -1.3185988664627075, "best_so_far": 0.09763296693563461}
+{"call": 51778, "smiles": "CC[C@@H](C)C(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -0.9595143795013428, "best_so_far": 0.09763296693563461}
+{"call": 51779, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2cccc(F)c2)CC1", "score": -0.5295467972755432, "best_so_far": 0.09763296693563461}
+{"call": 51780, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8721403479576111, "best_so_far": 0.09763296693563461}
+{"call": 51781, "smiles": "CCC1CCN(C(=O)c2ccccc2N2CCN(C)CC2)CC1", "score": -0.9798433184623718, "best_so_far": 0.09763296693563461}
+{"call": 51782, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2cccc(F)c2)C1", "score": -0.9611036777496338, "best_so_far": 0.09763296693563461}
+{"call": 51783, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.2001770734786987, "best_so_far": 0.09763296693563461}
+{"call": 51784, "smiles": "Cc1cc(CNC(=O)c2cccc3c2NC(=O)C3)no1", "score": -1.14073646068573, "best_so_far": 0.09763296693563461}
+{"call": 51785, "smiles": "COc1ccc(NC(=O)N2CCC=C(C3CCCC3)C2)cc1", "score": -1.4398934841156006, "best_so_far": 0.09763296693563461}
+{"call": 51786, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8627209067344666, "best_so_far": 0.09763296693563461}
+{"call": 51787, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.090083360671997, "best_so_far": 0.09763296693563461}
+{"call": 51788, "smiles": "Cc1ccc(-c2cc(F)ccc2NCc2ccccc2)cc1", "score": -1.3744570016860962, "best_so_far": 0.09763296693563461}
+{"call": 51789, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.0668412446975708, "best_so_far": 0.09763296693563461}
+{"call": 51790, "smiles": "O=C(c1ccc(O)cc1O)N1CCC[C@H](Cc2ccccc2)C1", "score": -1.216542363166809, "best_so_far": 0.09763296693563461}
+{"call": 51791, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4ccc(F)cc4n3)CC2)cc1", "score": -0.5863693952560425, "best_so_far": 0.09763296693563461}
+{"call": 51792, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3C)CC2)nn1", "score": -0.8781782984733582, "best_so_far": 0.09763296693563461}
+{"call": 51793, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172407388687134, "best_so_far": 0.09763296693563461}
+{"call": 51794, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.7714229226112366, "best_so_far": 0.09763296693563461}
+{"call": 51795, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0529330968856812, "best_so_far": 0.09763296693563461}
+{"call": 51796, "smiles": "C[NH+]1CC[C@]2(CCC[C@@H](C(=O)NC[C@H]3CCCOC3)C2)C1", "score": -1.5424275398254395, "best_so_far": 0.09763296693563461}
+{"call": 51797, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6267352104187012, "best_so_far": 0.09763296693563461}
+{"call": 51798, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1302814483642578, "best_so_far": 0.09763296693563461}
+{"call": 51799, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -1.06281316280365, "best_so_far": 0.09763296693563461}
+{"call": 51800, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1F)c1ccc(Cl)cc1", "score": -0.8521379232406616, "best_so_far": 0.09763296693563461}
+{"call": 51801, "smiles": "Cc1ccc(C[NH+]2CCC(Oc3ccc(Br)cc3)CC2)cn1", "score": -1.3543397188186646, "best_so_far": 0.09763296693563461}
+{"call": 51802, "smiles": "Cc1ccc(OC2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.5085411071777344, "best_so_far": 0.09763296693563461}
+{"call": 51803, "smiles": "Cc1ccccc1CC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.058081865310669, "best_so_far": 0.09763296693563461}
+{"call": 51804, "smiles": "Cc1ccccc1C(=O)N1CCC[C@H](Cc2ccc(Br)cc2)C1", "score": -0.9734988212585449, "best_so_far": 0.09763296693563461}
+{"call": 51805, "smiles": "O=C(N[C@H]1CCCC12CCC2)c1ccc(-c2ccccc2)cc1", "score": -1.3267074823379517, "best_so_far": 0.09763296693563461}
+{"call": 51806, "smiles": "CC1(C)CC[C@H](NC(=O)c2ccnn2-c2ccccc2)C1", "score": -1.3446033000946045, "best_so_far": 0.09763296693563461}
+{"call": 51807, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2531769275665283, "best_so_far": 0.09763296693563461}
+{"call": 51808, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.0086134672164917, "best_so_far": 0.09763296693563461}
+{"call": 51809, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -1.1056627035140991, "best_so_far": 0.09763296693563461}
+{"call": 51810, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.882359504699707, "best_so_far": 0.09763296693563461}
+{"call": 51811, "smiles": "C[NH+]1CC[C@H](NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)C1", "score": -1.0175553560256958, "best_so_far": 0.09763296693563461}
+{"call": 51812, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1133369207382202, "best_so_far": 0.09763296693563461}
+{"call": 51813, "smiles": "Cc1ccc(NC(=O)c2ccc(C3CCOCC3)nc2)c(Cl)c1", "score": -0.9190332293510437, "best_so_far": 0.09763296693563461}
+{"call": 51814, "smiles": "O=C(NC1CCCCCC1)C1CCN(c2ccc(F)cc2)CC1", "score": -1.1464202404022217, "best_so_far": 0.09763296693563461}
+{"call": 51815, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(Cl)cc1O", "score": -1.0242832899093628, "best_so_far": 0.09763296693563461}
+{"call": 51816, "smiles": "O=C(Nc1ccc(O)cc1Cl)c1ccc(C2CCOCC2)cc1", "score": -1.0572617053985596, "best_so_far": 0.09763296693563461}
+{"call": 51817, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cc1", "score": -1.0864828824996948, "best_so_far": 0.09763296693563461}
+{"call": 51818, "smiles": "C[C@@H]1CCCN(c2cccc(NC(=O)c3ccccc3Cl)c2)C1", "score": -0.9630628824234009, "best_so_far": 0.09763296693563461}
+{"call": 51819, "smiles": "CC1CCCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.3764597177505493, "best_so_far": 0.09763296693563461}
+{"call": 51820, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2458219528198242, "best_so_far": 0.09763296693563461}
+{"call": 51821, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)nc2ccccc12", "score": -0.5524552464485168, "best_so_far": 0.09763296693563461}
+{"call": 51822, "smiles": "CCC1CCN(C(=O)c2ccc(-c3ccc(C)cc3)cn2)CC1", "score": -0.9530777335166931, "best_so_far": 0.09763296693563461}
+{"call": 51823, "smiles": "Nc1ccc(C2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8218052387237549, "best_so_far": 0.09763296693563461}
+{"call": 51824, "smiles": "Cc1ccc(C2CCN(C(=O)c3cccc4cc(O)ccc34)CC2)cc1", "score": -0.7778525948524475, "best_so_far": 0.09763296693563461}
+{"call": 51825, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5541757941246033, "best_so_far": 0.09763296693563461}
+{"call": 51826, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c2ccccc2n1", "score": -0.4837445616722107, "best_so_far": 0.09763296693563461}
+{"call": 51827, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45651888847351074, "best_so_far": 0.09763296693563461}
+{"call": 51828, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5352066159248352, "best_so_far": 0.09763296693563461}
+{"call": 51829, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210206866264343, "best_so_far": 0.09763296693563461}
+{"call": 51830, "smiles": "Cn1cc(NC(=O)[C@H]2CC[C@@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.1057289838790894, "best_so_far": 0.09763296693563461}
+{"call": 51831, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9797157049179077, "best_so_far": 0.09763296693563461}
+{"call": 51832, "smiles": "O=C(Nc1ccccc1)[C@@H]1CCN(c2ccc(F)cc2)C1=O", "score": -1.1503493785858154, "best_so_far": 0.09763296693563461}
+{"call": 51833, "smiles": "Cc1cccnc1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8877719640731812, "best_so_far": 0.09763296693563461}
+{"call": 51834, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.8780444860458374, "best_so_far": 0.09763296693563461}
+{"call": 51835, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9412581324577332, "best_so_far": 0.09763296693563461}
+{"call": 51836, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9615456461906433, "best_so_far": 0.09763296693563461}
+{"call": 51837, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(N2CCCC2=O)CC1", "score": -1.0683447122573853, "best_so_far": 0.09763296693563461}
+{"call": 51838, "smiles": "O=C(c1ccccc1Br)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -0.9268758893013, "best_so_far": 0.09763296693563461}
+{"call": 51839, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8925390243530273, "best_so_far": 0.09763296693563461}
+{"call": 51840, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9462171196937561, "best_so_far": 0.09763296693563461}
+{"call": 51841, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.1874654293060303, "best_so_far": 0.09763296693563461}
+{"call": 51842, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -0.9998595714569092, "best_so_far": 0.09763296693563461}
+{"call": 51843, "smiles": "Cc1nocc1NC(=O)[C@@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.973444402217865, "best_so_far": 0.09763296693563461}
+{"call": 51844, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3658415079116821, "best_so_far": 0.09763296693563461}
+{"call": 51845, "smiles": "Cn1ccc(NC(=O)[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)n1", "score": -1.0673205852508545, "best_so_far": 0.09763296693563461}
+{"call": 51846, "smiles": "O=C(NCc1ccc(F)cc1)N1CCC2(CCOCC2)C1", "score": -1.541792631149292, "best_so_far": 0.09763296693563461}
+{"call": 51847, "smiles": "Cc1nnc(NC(=O)[C@@H]2CC[C@H](c3ccc(F)cc3)C2)s1", "score": -0.7643399834632874, "best_so_far": 0.09763296693563461}
+{"call": 51848, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0360580682754517, "best_so_far": 0.09763296693563461}
+{"call": 51849, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.9530408382415771, "best_so_far": 0.09763296693563461}
+{"call": 51850, "smiles": "Cc1ccc(NC(=O)c2ccc(C3CCOCC3)nc2)c(Cl)c1", "score": -0.9239911437034607, "best_so_far": 0.09763296693563461}
+{"call": 51851, "smiles": "Cc1ccc(O)c(NC(=O)c2cccc(C3CCOCC3)c2)c1", "score": -1.1925209760665894, "best_so_far": 0.09763296693563461}
+{"call": 51852, "smiles": "Nc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9737810492515564, "best_so_far": 0.09763296693563461}
+{"call": 51853, "smiles": "O=C(c1ccc2ccc(Cl)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5195805430412292, "best_so_far": 0.09763296693563461}
+{"call": 51854, "smiles": "O=C(c1cccc2cc(O)ccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6592585444450378, "best_so_far": 0.09763296693563461}
+{"call": 51855, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.586101233959198, "best_so_far": 0.09763296693563461}
+{"call": 51856, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4938949644565582, "best_so_far": 0.09763296693563461}
+{"call": 51857, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc21", "score": -0.42934873700141907, "best_so_far": 0.09763296693563461}
+{"call": 51858, "smiles": "O=C(c1ccc2ccc(Br)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3692517876625061, "best_so_far": 0.09763296693563461}
+{"call": 51859, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5265789031982422, "best_so_far": 0.09763296693563461}
+{"call": 51860, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4734891653060913, "best_so_far": 0.09763296693563461}
+{"call": 51861, "smiles": "O=C(c1ccc([O-])c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.583342432975769, "best_so_far": 0.09763296693563461}
+{"call": 51862, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3924078047275543, "best_so_far": 0.09763296693563461}
+{"call": 51863, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "score": -0.5904887318611145, "best_so_far": 0.09763296693563461}
+{"call": 51864, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5072035789489746, "best_so_far": 0.09763296693563461}
+{"call": 51865, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2nccnc12", "score": -0.34021782875061035, "best_so_far": 0.09763296693563461}
+{"call": 51866, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6768143177032471, "best_so_far": 0.09763296693563461}
+{"call": 51867, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4408431649208069, "best_so_far": 0.09763296693563461}
+{"call": 51868, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3688170313835144, "best_so_far": 0.09763296693563461}
+{"call": 51869, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5334075093269348, "best_so_far": 0.09763296693563461}
+{"call": 51870, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8872660398483276, "best_so_far": 0.09763296693563461}
+{"call": 51871, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.49127036333084106, "best_so_far": 0.09763296693563461}
+{"call": 51872, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(N)c4cccnc34)CC2)cc1", "score": -0.4933677613735199, "best_so_far": 0.09763296693563461}
+{"call": 51873, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.7854379415512085, "best_so_far": 0.09763296693563461}
+{"call": 51874, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cn1", "score": -1.0988625288009644, "best_so_far": 0.09763296693563461}
+{"call": 51875, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cn1", "score": -1.1130242347717285, "best_so_far": 0.09763296693563461}
+{"call": 51876, "smiles": "Cc1cc(NC(=O)[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)no1", "score": -1.2264947891235352, "best_so_far": 0.09763296693563461}
+{"call": 51877, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6355177164077759, "best_so_far": 0.09763296693563461}
+{"call": 51878, "smiles": "Cc1ccc2ncc(C(=O)N3CCC(c4ccc(O)cc4)CC3)cc2c1", "score": -0.6445761919021606, "best_so_far": 0.09763296693563461}
+{"call": 51879, "smiles": "O=C(c1cnc2cc(Br)ccc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3507837951183319, "best_so_far": 0.09763296693563461}
+{"call": 51880, "smiles": "O=C(c1ccc2ccc(Br)cc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.2991892993450165, "best_so_far": 0.09763296693563461}
+{"call": 51881, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)cc1", "score": -0.5212199091911316, "best_so_far": 0.09763296693563461}
+{"call": 51882, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7546386122703552, "best_so_far": 0.09763296693563461}
+{"call": 51883, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.38164272904396057, "best_so_far": 0.09763296693563461}
+{"call": 51884, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5057721734046936, "best_so_far": 0.09763296693563461}
+{"call": 51885, "smiles": "O=C(Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1ccn[nH]1", "score": -0.9890360832214355, "best_so_far": 0.09763296693563461}
+{"call": 51886, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1", "score": -1.2408790588378906, "best_so_far": 0.09763296693563461}
+{"call": 51887, "smiles": "Cc1cccc(C(=O)N[C@H]2CC[NH2+]C[C@H]2c2ccccc2)c1C", "score": -0.962603747844696, "best_so_far": 0.09763296693563461}
+{"call": 51888, "smiles": "OC1CCCCC1NCc1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.167521595954895, "best_so_far": 0.09763296693563461}
+{"call": 51889, "smiles": "CS(=O)(=O)CCCCC(=O)Nc1cc(F)ccc1N1CCOCC1", "score": -1.4744950532913208, "best_so_far": 0.09763296693563461}
+{"call": 51890, "smiles": "O=C(O)c1ccc(NC(=O)c2ccc(F)c(O)c2)cc1", "score": -1.2552659511566162, "best_so_far": 0.09763296693563461}
+{"call": 51891, "smiles": "O=C(c1cc(Cl)ccc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0683043003082275, "best_so_far": 0.09763296693563461}
+{"call": 51892, "smiles": "O=C(Cc1ccc(Cl)cc1)NCC(O)=NC1CCOc2ccccc21", "score": -1.0196614265441895, "best_so_far": 0.09763296693563461}
+{"call": 51893, "smiles": "O=C(c1cc2ccccc2[nH]1)N1CCC(C[NH+]2CCCC2)CC1", "score": -1.2148860692977905, "best_so_far": 0.09763296693563461}
+{"call": 51894, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(O)c1", "score": -1.4607208967208862, "best_so_far": 0.09763296693563461}
+{"call": 51895, "smiles": "c1ccc(-c2noc(C3CCN(CC4CCCCC4)CC3)n2)cc1", "score": -1.1672872304916382, "best_so_far": 0.09763296693563461}
+{"call": 51896, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1297698020935059, "best_so_far": 0.09763296693563461}
+{"call": 51897, "smiles": "Cc1ncc(C(=O)N2CCC3(CCN(c4cccc(F)c4)C3)C2)s1", "score": -0.730656087398529, "best_so_far": 0.09763296693563461}
+{"call": 51898, "smiles": "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "score": -0.9459361433982849, "best_so_far": 0.09763296693563461}
+{"call": 51899, "smiles": "CCc1ncsc1C(=O)NC[C@@H]1CCC[NH+](C)C1", "score": -1.2702502012252808, "best_so_far": 0.09763296693563461}
+{"call": 51900, "smiles": "COCCN1CCC(NCc2ccc(Cl)cc2)CC1", "score": -1.5888620615005493, "best_so_far": 0.09763296693563461}
+{"call": 51901, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)cn1", "score": -1.235215187072754, "best_so_far": 0.09763296693563461}
+{"call": 51902, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.1662988662719727, "best_so_far": 0.09763296693563461}
+{"call": 51903, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4573856592178345, "best_so_far": 0.09763296693563461}
+{"call": 51904, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.048311710357666, "best_so_far": 0.09763296693563461}
+{"call": 51905, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.258821964263916, "best_so_far": 0.09763296693563461}
+{"call": 51906, "smiles": "O=C(c1ccc(F)cc1)N1CCOC2(CCCN(c3ccccc3)C2)C1", "score": -1.1556870937347412, "best_so_far": 0.09763296693563461}
+{"call": 51907, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3413009643554688, "best_so_far": 0.09763296693563461}
+{"call": 51908, "smiles": "O=C(NCc1ccc(Cl)cc1)[C@@H]([O-])CCc1ccccc1", "score": -1.5049728155136108, "best_so_far": 0.09763296693563461}
+{"call": 51909, "smiles": "Cc1ccc(C(=O)N2CC[C@H](C[NH+]3CCC(C)CC3)C2)s1", "score": -1.1180745363235474, "best_so_far": 0.09763296693563461}
+{"call": 51910, "smiles": "COC(=O)c1ccc(-c2nc3ccccn3c2C(=O)O)cc1", "score": -0.9588990807533264, "best_so_far": 0.09763296693563461}
+{"call": 51911, "smiles": "C[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)CCC2", "score": -1.3611268997192383, "best_so_far": 0.09763296693563461}
+{"call": 51912, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.3424299955368042, "best_so_far": 0.09763296693563461}
+{"call": 51913, "smiles": "CC(C)(O)CNC(=O)N1CCCC[C@@H]1c1ccc(Br)cc1", "score": -1.325820803642273, "best_so_far": 0.09763296693563461}
+{"call": 51914, "smiles": "O=C(NCc1ccc(F)c(O)c1)c1ccc2nc[nH]c2c1", "score": -1.0059735774993896, "best_so_far": 0.09763296693563461}
+{"call": 51915, "smiles": "Cc1nc(-c2cccc(NC(=O)Cc3ccco3)c2)no1", "score": -1.4586127996444702, "best_so_far": 0.09763296693563461}
+{"call": 51916, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8313176035881042, "best_so_far": 0.09763296693563461}
+{"call": 51917, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3520541787147522, "best_so_far": 0.09763296693563461}
+{"call": 51918, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.5407750606536865, "best_so_far": 0.09763296693563461}
+{"call": 51919, "smiles": "O=C(c1cc(Cl)ccc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9650685787200928, "best_so_far": 0.09763296693563461}
+{"call": 51920, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.772249162197113, "best_so_far": 0.09763296693563461}
+{"call": 51921, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2cccc(Br)c2)cn1", "score": -1.3734235763549805, "best_so_far": 0.09763296693563461}
+{"call": 51922, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1014630794525146, "best_so_far": 0.09763296693563461}
+{"call": 51923, "smiles": "Cc1ccc(C(=O)N[C@H](C(=O)[O-])c2ccccc2)cc1", "score": -1.534870982170105, "best_so_far": 0.09763296693563461}
+{"call": 51924, "smiles": "O=C(CNC(=O)c1ccc(Br)cc1)c1cccc(Cl)c1", "score": -1.127281904220581, "best_so_far": 0.09763296693563461}
+{"call": 51925, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0662277936935425, "best_so_far": 0.09763296693563461}
+{"call": 51926, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1685421466827393, "best_so_far": 0.09763296693563461}
+{"call": 51927, "smiles": "O=C(N[C@H]1CC=CCC1)C1CCN(c2ccc(F)cc2)CC1", "score": -1.371383786201477, "best_so_far": 0.09763296693563461}
+{"call": 51928, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(Br)cc2)CC1", "score": -1.1023578643798828, "best_so_far": 0.09763296693563461}
+{"call": 51929, "smiles": "CC[C@H](F)C(=O)N[C@H]1CCC[NH+](Cc2ccc(Br)cc2)C1", "score": -1.2529679536819458, "best_so_far": 0.09763296693563461}
+{"call": 51930, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.976492166519165, "best_so_far": 0.09763296693563461}
+{"call": 51931, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ncccc1F", "score": -0.8449705243110657, "best_so_far": 0.09763296693563461}
+{"call": 51932, "smiles": "O=C(c1ccccc1I)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8477005958557129, "best_so_far": 0.09763296693563461}
+{"call": 51933, "smiles": "CC(C)Oc1ccc(NC(=O)c2ccsn2)cc1", "score": -1.5772758722305298, "best_so_far": 0.09763296693563461}
+{"call": 51934, "smiles": "CCCCCCC(=O)Nc1ccc(N(C)C(=O)C(C)[NH3+])cc1", "score": -1.3938184976577759, "best_so_far": 0.09763296693563461}
+{"call": 51935, "smiles": "COc1ccc(CC(=O)N2CCC([NH+]3CCOCC3)CC2)cc1", "score": -1.4188097715377808, "best_so_far": 0.09763296693563461}
+{"call": 51936, "smiles": "Cc1nc2ccc(OCc3ccc(C(=O)O)cc3)cc2o1", "score": -1.2557224035263062, "best_so_far": 0.09763296693563461}
+{"call": 51937, "smiles": "O=C(NC1CC(c2cccc(Br)c2)C1)c1ccc(Cl)nc1", "score": -0.8284909129142761, "best_so_far": 0.09763296693563461}
+{"call": 51938, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)[nH]n2)n1", "score": -0.9982754588127136, "best_so_far": 0.09763296693563461}
+{"call": 51939, "smiles": "O=CNC1CCN(c2ccc(Cl)cc2)CC1", "score": -1.617418646812439, "best_so_far": 0.09763296693563461}
+{"call": 51940, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9576078057289124, "best_so_far": 0.09763296693563461}
+{"call": 51941, "smiles": "O=C(NCCc1ccccc1F)Nc1ccccc1O", "score": -1.5345579385757446, "best_so_far": 0.09763296693563461}
+{"call": 51942, "smiles": "O=C(c1ccc2nc(-c3ccccc3)sc2c1)N1CCS(=O)(=O)C1", "score": -0.8483591079711914, "best_so_far": 0.09763296693563461}
+{"call": 51943, "smiles": "O=S1(=O)CC[C@H](SCc2noc(-c3ccccc3)n2)C1", "score": -1.4603813886642456, "best_so_far": 0.09763296693563461}
+{"call": 51944, "smiles": "Cc1ccccc1NC(=O)NC[C@H]1CC[NH+](C)C1", "score": -1.6638776063919067, "best_so_far": 0.09763296693563461}
+{"call": 51945, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)C1CC(F)(F)C1", "score": -1.1628239154815674, "best_so_far": 0.09763296693563461}
+{"call": 51946, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)C1CC2(CC2)C1", "score": -1.5486191511154175, "best_so_far": 0.09763296693563461}
+{"call": 51947, "smiles": "Cc1cc(F)ccc1NC(=O)[C@H]1CCCN(c2ccccc2)C1", "score": -1.031193733215332, "best_so_far": 0.09763296693563461}
+{"call": 51948, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8954856991767883, "best_so_far": 0.09763296693563461}
+{"call": 51949, "smiles": "Nc1ccc2ccc(C(=O)N3CCC(c4cccc(F)c4)CC3)cc2c1", "score": -0.674672544002533, "best_so_far": 0.09763296693563461}
+{"call": 51950, "smiles": "O=C(c1cc(Cl)c2ccccc2n1)N1CCN(c2cccc(O)c2)CC1", "score": -0.5016894340515137, "best_so_far": 0.09763296693563461}
+{"call": 51951, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.38675457239151, "best_so_far": 0.09763296693563461}
+{"call": 51952, "smiles": "Cc1cccc(C2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)c1", "score": -0.7346686124801636, "best_so_far": 0.09763296693563461}
+{"call": 51953, "smiles": "C[C@@H]1C[NH+](C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)C[C@H](C)O1", "score": -0.7526995539665222, "best_so_far": 0.09763296693563461}
+{"call": 51954, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.4805946350097656, "best_so_far": 0.09763296693563461}
+{"call": 51955, "smiles": "CC(=O)N1CCCC[C@H]1NC(=O)c1ccc(C)c(O)c1", "score": -1.17051362991333, "best_so_far": 0.09763296693563461}
+{"call": 51956, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Br)c2)CC1", "score": -0.3278465270996094, "best_so_far": 0.09763296693563461}
+{"call": 51957, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1", "score": -0.46415001153945923, "best_so_far": 0.09763296693563461}
+{"call": 51958, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)c1", "score": -0.5293643474578857, "best_so_far": 0.09763296693563461}
+{"call": 51959, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3619422912597656, "best_so_far": 0.09763296693563461}
+{"call": 51960, "smiles": "O=C(c1ccc2ncc(Cl)nc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.2266683578491211, "best_so_far": 0.09763296693563461}
+{"call": 51961, "smiles": "C[C@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2cccc(F)c2)cc1", "score": -1.0355640649795532, "best_so_far": 0.09763296693563461}
+{"call": 51962, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2cccc(Br)c2)nn1", "score": -0.7018560171127319, "best_so_far": 0.09763296693563461}
+{"call": 51963, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCO[C@H](c2cccc(Cl)c2)C1", "score": -1.0319329500198364, "best_so_far": 0.09763296693563461}
+{"call": 51964, "smiles": "Cc1c(C(=O)N[C@H]2CCCC[C@@H]2[NH3+])cnn1-c1cccc(F)c1", "score": -0.670846700668335, "best_so_far": 0.09763296693563461}
+{"call": 51965, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9758578538894653, "best_so_far": 0.09763296693563461}
+{"call": 51966, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)o1", "score": -0.920940637588501, "best_so_far": 0.09763296693563461}
+{"call": 51967, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1cccc(Br)c1", "score": -1.2751675844192505, "best_so_far": 0.09763296693563461}
+{"call": 51968, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.0384361743927002, "best_so_far": 0.09763296693563461}
+{"call": 51969, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0401110649108887, "best_so_far": 0.09763296693563461}
+{"call": 51970, "smiles": "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.777735710144043, "best_so_far": 0.09763296693563461}
+{"call": 51971, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0589945316314697, "best_so_far": 0.09763296693563461}
+{"call": 51972, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.1153486967086792, "best_so_far": 0.09763296693563461}
+{"call": 51973, "smiles": "O=C(c1ccc2oc(-c3ccccc3)nc2c1)N1CCOC2(CCC2)C1", "score": -1.0957350730895996, "best_so_far": 0.09763296693563461}
+{"call": 51974, "smiles": "O=C(c1ccc2oc(-c3ccccc3)nc2c1)N1CCS(=O)(=O)C1", "score": -1.0244579315185547, "best_so_far": 0.09763296693563461}
+{"call": 51975, "smiles": "O=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CCS(=O)(=O)C1", "score": -1.0223312377929688, "best_so_far": 0.09763296693563461}
+{"call": 51976, "smiles": "O=C(c1ccc2oc(-c3ccccc3)nc2c1)N1CCS(=O)(=O)C1", "score": -1.1340547800064087, "best_so_far": 0.09763296693563461}
+{"call": 51977, "smiles": "O=C(Nc1cc(F)ccc1F)C1CCN(c2ccccc2)CC1", "score": -0.961461067199707, "best_so_far": 0.09763296693563461}
+{"call": 51978, "smiles": "[NH3+][C@@H]1CCCCN(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)C1", "score": -1.4273183345794678, "best_so_far": 0.09763296693563461}
+{"call": 51979, "smiles": "Cc1cc(F)ccc1NC(=O)[C@@H]1CC[NH2+]C[C@H]1c1ccccc1", "score": -0.9830679893493652, "best_so_far": 0.09763296693563461}
+{"call": 51980, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9851652383804321, "best_so_far": 0.09763296693563461}
+{"call": 51981, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.690865695476532, "best_so_far": 0.09763296693563461}
+{"call": 51982, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1", "score": -0.8210873603820801, "best_so_far": 0.09763296693563461}
+{"call": 51983, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ncccc12", "score": -0.3971386253833771, "best_so_far": 0.09763296693563461}
+{"call": 51984, "smiles": "Cc1ncc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2n1", "score": -0.34065964818000793, "best_so_far": 0.09763296693563461}
+{"call": 51985, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)cc1N", "score": -0.4287129044532776, "best_so_far": 0.09763296693563461}
+{"call": 51986, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4131537973880768, "best_so_far": 0.09763296693563461}
+{"call": 51987, "smiles": "O=C(c1ccc(F)c(Br)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.19365215301513672, "best_so_far": 0.09763296693563461}
+{"call": 51988, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41314348578453064, "best_so_far": 0.09763296693563461}
+{"call": 51989, "smiles": "Nc1cccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)c1", "score": -0.37264174222946167, "best_so_far": 0.09763296693563461}
+{"call": 51990, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(F)c(O)c(F)c3)CC2)c1", "score": -0.6241260766983032, "best_so_far": 0.09763296693563461}
+{"call": 51991, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccccc12", "score": -0.3918285667896271, "best_so_far": 0.09763296693563461}
+{"call": 51992, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)c1", "score": -0.4327283501625061, "best_so_far": 0.09763296693563461}
+{"call": 51993, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.29591643810272217, "best_so_far": 0.09763296693563461}
+{"call": 51994, "smiles": "Nc1cccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)c1", "score": -0.5748550891876221, "best_so_far": 0.09763296693563461}
+{"call": 51995, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.7716063261032104, "best_so_far": 0.09763296693563461}
+{"call": 51996, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1", "score": -0.5885805487632751, "best_so_far": 0.09763296693563461}
+{"call": 51997, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.6529121994972229, "best_so_far": 0.09763296693563461}
+{"call": 51998, "smiles": "O=C(c1ccc2ccc(Cl)cc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.5190996527671814, "best_so_far": 0.09763296693563461}
+{"call": 51999, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2n1", "score": -0.34419870376586914, "best_so_far": 0.09763296693563461}
+{"call": 52000, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4ccc(F)cc4c3)CC2)c1", "score": -0.6442940831184387, "best_so_far": 0.09763296693563461}
+{"call": 52001, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3417018949985504, "best_so_far": 0.09763296693563461}
+{"call": 52002, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)ccc1F", "score": -0.47947773337364197, "best_so_far": 0.09763296693563461}
+{"call": 52003, "smiles": "Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(F)c3)CC2)cc(C)n1", "score": -0.38213810324668884, "best_so_far": 0.09763296693563461}
+{"call": 52004, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)cc1Cl", "score": -0.32823649048805237, "best_so_far": 0.09763296693563461}
+{"call": 52005, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2n1", "score": -0.471459299325943, "best_so_far": 0.09763296693563461}
+{"call": 52006, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)c1", "score": -0.7111454606056213, "best_so_far": 0.09763296693563461}
+{"call": 52007, "smiles": "Nc1cccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)c1", "score": -0.4834265410900116, "best_so_far": 0.09763296693563461}
+{"call": 52008, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4577496647834778, "best_so_far": 0.09763296693563461}
+{"call": 52009, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.5551134943962097, "best_so_far": 0.09763296693563461}
+{"call": 52010, "smiles": "Cc1cnc2c(C(=O)N3CCN(c4cccc(F)c4)CC3)cccc2n1", "score": -0.37821316719055176, "best_so_far": 0.09763296693563461}
+{"call": 52011, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1", "score": -0.8209640979766846, "best_so_far": 0.09763296693563461}
+{"call": 52012, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.5068469047546387, "best_so_far": 0.09763296693563461}
+{"call": 52013, "smiles": "Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccccc1F", "score": -0.705832302570343, "best_so_far": 0.09763296693563461}
+{"call": 52014, "smiles": "Oc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1O", "score": -1.4634385108947754, "best_so_far": 0.09763296693563461}
+{"call": 52015, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0162299871444702, "best_so_far": 0.09763296693563461}
+{"call": 52016, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)no1", "score": -1.2201217412948608, "best_so_far": 0.09763296693563461}
+{"call": 52017, "smiles": "CN1CC[C@@H](NC(=O)c2ccccc2-c2ccccc2)C1=O", "score": -1.1529200077056885, "best_so_far": 0.09763296693563461}
+{"call": 52018, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.0519120693206787, "best_so_far": 0.09763296693563461}
+{"call": 52019, "smiles": "O=C(NCC(O)Cc1ccc(F)cc1)c1ccc(I)cc1", "score": -1.3974707126617432, "best_so_far": 0.09763296693563461}
+{"call": 52020, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1462866067886353, "best_so_far": 0.09763296693563461}
+{"call": 52021, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)nn1", "score": -0.8739576935768127, "best_so_far": 0.09763296693563461}
+{"call": 52022, "smiles": "Cc1c(C(=O)N2CCOC3(CCCCC3)C2)ccn1-c1ccc(Cl)cc1", "score": -0.8229016065597534, "best_so_far": 0.09763296693563461}
+{"call": 52023, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -0.9423893094062805, "best_so_far": 0.09763296693563461}
+{"call": 52024, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC2(CCC2)C1", "score": -1.2789322137832642, "best_so_far": 0.09763296693563461}
+{"call": 52025, "smiles": "O=C(NCc1ccccc1)C(=O)N1CCCc2ccccc21", "score": -1.2891356945037842, "best_so_far": 0.09763296693563461}
+{"call": 52026, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "score": -0.8449413776397705, "best_so_far": 0.09763296693563461}
+{"call": 52027, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3ccn(C)n3)s2)cc1", "score": -0.8552126288414001, "best_so_far": 0.09763296693563461}
+{"call": 52028, "smiles": "COc1cc(Cl)ccc1C(=O)N1CCN(c2ccccc2)CC1", "score": -0.9888899326324463, "best_so_far": 0.09763296693563461}
+{"call": 52029, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)C3CCCCC3)C2=O)cc1", "score": -1.0928001403808594, "best_so_far": 0.09763296693563461}
+{"call": 52030, "smiles": "O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -0.9613511562347412, "best_so_far": 0.09763296693563461}
+{"call": 52031, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1477303504943848, "best_so_far": 0.09763296693563461}
+{"call": 52032, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(O)cc2)CC1", "score": -1.1780667304992676, "best_so_far": 0.09763296693563461}
+{"call": 52033, "smiles": "O=C(c1ccc(Br)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9666268825531006, "best_so_far": 0.09763296693563461}
+{"call": 52034, "smiles": "CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1852526664733887, "best_so_far": 0.09763296693563461}
+{"call": 52035, "smiles": "Cc1cccc([C@H]2OCC[C@H]2NC(=O)c2cc(C)on2)c1", "score": -1.2954456806182861, "best_so_far": 0.09763296693563461}
+{"call": 52036, "smiles": "CC(C)Cc1ccc(C(=O)NC2CCC(C)(O)CC2)cc1", "score": -1.5617032051086426, "best_so_far": 0.09763296693563461}
+{"call": 52037, "smiles": "O=S(=O)(c1ccc(Br)s1)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0893938541412354, "best_so_far": 0.09763296693563461}
+{"call": 52038, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCCCC1)c1cc(C2CCCCC2)[nH]n1", "score": -0.9534017443656921, "best_so_far": 0.09763296693563461}
+{"call": 52039, "smiles": "O=C(N[C@@H]1CCO[C@H]1c1cccc(F)c1)[C@H]1CC[C@@H](F)C1", "score": -1.1138337850570679, "best_so_far": 0.09763296693563461}
+{"call": 52040, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c(C)c1", "score": -0.5564972162246704, "best_so_far": 0.09763296693563461}
+{"call": 52041, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0733345746994019, "best_so_far": 0.09763296693563461}
+{"call": 52042, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700113773345947, "best_so_far": 0.09763296693563461}
+{"call": 52043, "smiles": "O=C(Cc1ccccc1Cl)N[C@H]1CCC[C@@H](c2ccccc2)C1", "score": -1.1566972732543945, "best_so_far": 0.09763296693563461}
+{"call": 52044, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.043968677520752, "best_so_far": 0.09763296693563461}
+{"call": 52045, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccccc3C)CC2)cc1O", "score": -0.9338906407356262, "best_so_far": 0.09763296693563461}
+{"call": 52046, "smiles": "Cc1ccc(CC(=O)N2CCN(C3CC[NH+](C)CC3)CC2)cc1F", "score": -0.7980837225914001, "best_so_far": 0.09763296693563461}
+{"call": 52047, "smiles": "C[C@H]1CCC[NH+](CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1", "score": -0.6736184358596802, "best_so_far": 0.09763296693563461}
+{"call": 52048, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.8223424553871155, "best_so_far": 0.09763296693563461}
+{"call": 52049, "smiles": "Cc1ccc([C@@H]2OCC[C@H]2NC(=O)c2cc(C)on2)cc1", "score": -1.305975317955017, "best_so_far": 0.09763296693563461}
+{"call": 52050, "smiles": "Cc1ccc(C(=O)NCc2ccc3[nH]ncc3c2)cc1Br", "score": -0.8698980212211609, "best_so_far": 0.09763296693563461}
+{"call": 52051, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccn1", "score": -0.8538107872009277, "best_so_far": 0.09763296693563461}
+{"call": 52052, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9298132658004761, "best_so_far": 0.09763296693563461}
+{"call": 52053, "smiles": "Cc1nc(CNC(=O)N2CCOC3(CCCCC3)C2)cs1", "score": -1.4410896301269531, "best_so_far": 0.09763296693563461}
+{"call": 52054, "smiles": "O=C(C1CCC(c2ccc(F)cc2)CC1)N1CCOC2(CCOCC2)C1", "score": -1.052966594696045, "best_so_far": 0.09763296693563461}
+{"call": 52055, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nc1)N1CCOC2(CCOCC2)C1", "score": -1.0728312730789185, "best_so_far": 0.09763296693563461}
+{"call": 52056, "smiles": "O=C(c1ccccc1-c1ccc(Cl)cc1)N1CCCC2(CCOCC2)C1", "score": -0.9478960633277893, "best_so_far": 0.09763296693563461}
+{"call": 52057, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9681554436683655, "best_so_far": 0.09763296693563461}
+{"call": 52058, "smiles": "O=C(Nc1ccc(I)cc1)C1(c2ccc(Cl)cc2)COC1", "score": -1.1568748950958252, "best_so_far": 0.09763296693563461}
+{"call": 52059, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cc1", "score": -1.4691829681396484, "best_so_far": 0.09763296693563461}
+{"call": 52060, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(N2CCOC2=O)CC1", "score": -1.134171485900879, "best_so_far": 0.09763296693563461}
+{"call": 52061, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3cccc(F)c3)C2)no1", "score": -1.1484224796295166, "best_so_far": 0.09763296693563461}
+{"call": 52062, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccn(C)n3)C2)s1", "score": -0.9837425947189331, "best_so_far": 0.09763296693563461}
+{"call": 52063, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.2415612936019897, "best_so_far": 0.09763296693563461}
+{"call": 52064, "smiles": "Cn1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -1.0104625225067139, "best_so_far": 0.09763296693563461}
+{"call": 52065, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8956490755081177, "best_so_far": 0.09763296693563461}
+{"call": 52066, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8510873317718506, "best_so_far": 0.09763296693563461}
+{"call": 52067, "smiles": "Cc1ccc([C@H]2OCCC[C@@H]2NC(=O)c2ccccc2F)cc1", "score": -1.1037862300872803, "best_so_far": 0.09763296693563461}
+{"call": 52068, "smiles": "O=C(NCC(F)(F)F)c1ccc(Br)cc1", "score": -1.380205512046814, "best_so_far": 0.09763296693563461}
+{"call": 52069, "smiles": "Cc1nc(-c2ccc(NC(=O)c3ccc(N)s3)cc2)no1", "score": -1.0228643417358398, "best_so_far": 0.09763296693563461}
+{"call": 52070, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.2741796970367432, "best_so_far": 0.09763296693563461}
+{"call": 52071, "smiles": "CCOc1ccc(C(=O)Nc2nnc(C)s2)cc1", "score": -1.3127180337905884, "best_so_far": 0.09763296693563461}
+{"call": 52072, "smiles": "COc1ccc(C(=O)OC(=O)c2ccccc2)cc1", "score": -1.6244865655899048, "best_so_far": 0.09763296693563461}
+{"call": 52073, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1cc(C2CCCCC2)on1", "score": -1.3061745166778564, "best_so_far": 0.09763296693563461}
+{"call": 52074, "smiles": "N#Cc1ccc(NC(=O)c2cc(C3CCCCC3)on2)cc1", "score": -1.2143685817718506, "best_so_far": 0.09763296693563461}
+{"call": 52075, "smiles": "O=C(N[C@@H]1CCC2(CCC2)C1)c1ccn(C2CCCC2)n1", "score": -1.3039804697036743, "best_so_far": 0.09763296693563461}
+{"call": 52076, "smiles": "Cc1nc([C@@H]2CCCC[C@H]2NC(=O)c2cc(C)on2)n[nH]1", "score": -0.8200563788414001, "best_so_far": 0.09763296693563461}
+{"call": 52077, "smiles": "C[C@H]1CCC[NH+](CC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)C1", "score": -0.5957345962524414, "best_so_far": 0.09763296693563461}
+{"call": 52078, "smiles": "C[C@@H]1CCC[NH+](CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1", "score": -0.7343336939811707, "best_so_far": 0.09763296693563461}
+{"call": 52079, "smiles": "CC[NH+]1CCN(C(=O)C[NH+]2CCC(c3ccccc3)CC2)CC1", "score": -1.3700053691864014, "best_so_far": 0.09763296693563461}
+{"call": 52080, "smiles": "C[C@@H]1CCC[NH+](CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1", "score": -0.6783733367919922, "best_so_far": 0.09763296693563461}
+{"call": 52081, "smiles": "C[C@@H](CC(=O)N1CC[NH+](Cc2ccc(F)c(F)c2)CC1)C(=O)[O-]", "score": -0.9239000082015991, "best_so_far": 0.09763296693563461}
+{"call": 52082, "smiles": "C[NH+]1CCC(C2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)CC1", "score": -0.6200687885284424, "best_so_far": 0.09763296693563461}
+{"call": 52083, "smiles": "CN1CC[NH+](C2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)CC1", "score": -0.6758531332015991, "best_so_far": 0.09763296693563461}
+{"call": 52084, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.6851887702941895, "best_so_far": 0.09763296693563461}
+{"call": 52085, "smiles": "Cc1cc(C(=O)N[C@H]2CCCC[C@H]2c2ccc(C)o2)no1", "score": -1.2033281326293945, "best_so_far": 0.09763296693563461}
+{"call": 52086, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2c2cnn(C)c2)no1", "score": -1.0559971332550049, "best_so_far": 0.09763296693563461}
+{"call": 52087, "smiles": "Cn1cc(NC(=O)N2CCCC[C@H]2c2cnn(C)c2)cn1", "score": -1.1642498970031738, "best_so_far": 0.09763296693563461}
+{"call": 52088, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2c2cnn(C)c2)no1", "score": -1.0501207113265991, "best_so_far": 0.09763296693563461}
+{"call": 52089, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c(O)c3)CC2)c(C)c1", "score": -0.6748608350753784, "best_so_far": 0.09763296693563461}
+{"call": 52090, "smiles": "C[C@@H]1CCC[NH+](CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)C1", "score": -0.616822361946106, "best_so_far": 0.09763296693563461}
+{"call": 52091, "smiles": "C[NH+]1CCC(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)CC1", "score": -0.6733260750770569, "best_so_far": 0.09763296693563461}
+{"call": 52092, "smiles": "C[C@@H]1C[C@H](C)CN(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)C1", "score": -0.4405123293399811, "best_so_far": 0.09763296693563461}
+{"call": 52093, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2700226306915283, "best_so_far": 0.09763296693563461}
+{"call": 52094, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0367357730865479, "best_so_far": 0.09763296693563461}
+{"call": 52095, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2cccc(F)c2)cc1", "score": -0.9288061857223511, "best_so_far": 0.09763296693563461}
+{"call": 52096, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)C1", "score": -1.0067322254180908, "best_so_far": 0.09763296693563461}
+{"call": 52097, "smiles": "O=C(Nc1ccc(F)nc1)C1CCN(c2ccccc2F)CC1", "score": -0.9781348705291748, "best_so_far": 0.09763296693563461}
+{"call": 52098, "smiles": "Cc1cc(O)ccc1C(=O)NC1CCN(c2ccccn2)CC1", "score": -1.0382566452026367, "best_so_far": 0.09763296693563461}
+{"call": 52099, "smiles": "O=C(N[C@H]1CCCOC1)C1CCN(c2ccc(F)cc2F)CC1", "score": -0.9442135095596313, "best_so_far": 0.09763296693563461}
+{"call": 52100, "smiles": "O=C(Nc1cccc(O)c1)N1CCN(c2ccccc2F)CC1", "score": -1.1034682989120483, "best_so_far": 0.09763296693563461}
+{"call": 52101, "smiles": "Cc1ccc(NC(=O)N[C@H]2CC[NH+]3CCC[C@H]3C2)cc1Cl", "score": -0.9512516856193542, "best_so_far": 0.09763296693563461}
+{"call": 52102, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]ccc3c2)cc1Br", "score": -0.9447264671325684, "best_so_far": 0.09763296693563461}
+{"call": 52103, "smiles": "Cc1ccc(CNC(=O)N2CC[NH+]3CCC[C@H]3C2)cc1Br", "score": -0.9818021059036255, "best_so_far": 0.09763296693563461}
+{"call": 52104, "smiles": "Cc1ccc(CNC(=O)c2ccc3ncsc3c2)cc1Br", "score": -0.7821117639541626, "best_so_far": 0.09763296693563461}
+{"call": 52105, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3F)C2)cc1", "score": -1.2593677043914795, "best_so_far": 0.09763296693563461}
+{"call": 52106, "smiles": "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)nc3)C2)s1", "score": -0.6262589693069458, "best_so_far": 0.09763296693563461}
+{"call": 52107, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023223400115967, "best_so_far": 0.09763296693563461}
+{"call": 52108, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)cc2)cc1", "score": -1.0348483324050903, "best_so_far": 0.09763296693563461}
+{"call": 52109, "smiles": "CC1(C)C[C@@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)CCO1", "score": -0.8267889618873596, "best_so_far": 0.09763296693563461}
+{"call": 52110, "smiles": "CC1(C)C[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)CCO1", "score": -0.8304232954978943, "best_so_far": 0.09763296693563461}
+{"call": 52111, "smiles": "C[C@@H]1C[C@H](C)CN(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1", "score": -0.5204805135726929, "best_so_far": 0.09763296693563461}
+{"call": 52112, "smiles": "CC1(C)C[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)CCO1", "score": -0.832381010055542, "best_so_far": 0.09763296693563461}
+{"call": 52113, "smiles": "C[C@@H]1CCC[NH+](CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1", "score": -0.6720828413963318, "best_so_far": 0.09763296693563461}
+{"call": 52114, "smiles": "C[C@@H]1CCC[NH+](CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1", "score": -0.6706911325454712, "best_so_far": 0.09763296693563461}
+{"call": 52115, "smiles": "C[C@@H]1CCC[C@H](CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1", "score": -0.696032702922821, "best_so_far": 0.09763296693563461}
+{"call": 52116, "smiles": "C[C@H]1CCC[NH+](CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)C1", "score": -0.6041971445083618, "best_so_far": 0.09763296693563461}
+{"call": 52117, "smiles": "C[C@@H]1CCC[C@H](CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1", "score": -0.6811668872833252, "best_so_far": 0.09763296693563461}
+{"call": 52118, "smiles": "Cc1cc(N2CCN(C(=O)C[NH+]3CCC[C@H](C)C3)CC2)ccc1Cl", "score": -0.7418033480644226, "best_so_far": 0.09763296693563461}
+{"call": 52119, "smiles": "C[C@H]1CCC[NH+](CC(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)C1", "score": -0.6019186973571777, "best_so_far": 0.09763296693563461}
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+{"call": 52379, "smiles": "O=Cc1ccn(C2CCCCC2)n1", "score": -1.797491431236267, "best_so_far": 0.09763296693563461}
+{"call": 52380, "smiles": "O=CNCc1cccs1", "score": -1.9979487657546997, "best_so_far": 0.09763296693563461}
+{"call": 52381, "smiles": "O=CNCc1ccccc1", "score": -2.0145390033721924, "best_so_far": 0.09763296693563461}
+{"call": 52382, "smiles": "O=CNCc1ccccc1", "score": -2.0562732219696045, "best_so_far": 0.09763296693563461}
+{"call": 52383, "smiles": "CNC(=O)c1cccs1", "score": -1.9475077390670776, "best_so_far": 0.09763296693563461}
+{"call": 52384, "smiles": "[NH3+][C@@H]1CCC[C@H](NC(=O)[C@@H]2CCCN(c3ccc(F)cc3)C2)C1", "score": -0.9135276675224304, "best_so_far": 0.09763296693563461}
+{"call": 52385, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1)[C@@H]1CC12CCC2", "score": -1.2386969327926636, "best_so_far": 0.09763296693563461}
+{"call": 52386, "smiles": "O=C(N[C@@H]1CCO[C@@H]1C1CCCCC1)N1CCc2sccc2C1", "score": -0.9952303767204285, "best_so_far": 0.09763296693563461}
+{"call": 52387, "smiles": "CC(C)[C@@H](Cc1ccccc1)NC(=O)N1CCC[C@H](F)C1", "score": -1.4169995784759521, "best_so_far": 0.09763296693563461}
+{"call": 52388, "smiles": "Clc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1Cl", "score": -1.0548532009124756, "best_so_far": 0.09763296693563461}
+{"call": 52389, "smiles": "COc1cccc(CNC(=O)c2ccc(Br)o2)c1", "score": -1.5308133363723755, "best_so_far": 0.09763296693563461}
+{"call": 52390, "smiles": "O=C(c1ccc(F)cc1I)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.896257758140564, "best_so_far": 0.09763296693563461}
+{"call": 52391, "smiles": "Cc1cc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)c(C)o1", "score": -1.1977922916412354, "best_so_far": 0.09763296693563461}
+{"call": 52392, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)N1CCC(O)CC1", "score": -1.2580702304840088, "best_so_far": 0.09763296693563461}
+{"call": 52393, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4655708074569702, "best_so_far": 0.09763296693563461}
+{"call": 52394, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Br)CC2)nc1", "score": -0.8446202874183655, "best_so_far": 0.09763296693563461}
+{"call": 52395, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)s1", "score": -1.1090039014816284, "best_so_far": 0.09763296693563461}
+{"call": 52396, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.038694977760315, "best_so_far": 0.09763296693563461}
+{"call": 52397, "smiles": "CC(O)C1CCN(C(=O)c2ccccc2-c2ccccc2)CC1", "score": -1.14548659324646, "best_so_far": 0.09763296693563461}
+{"call": 52398, "smiles": "CC1CCC(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -1.0022997856140137, "best_so_far": 0.09763296693563461}
+{"call": 52399, "smiles": "Cc1ccc(C[C@@H]2CCCCN2C(=O)c2ccccc2O)cc1", "score": -1.2685264348983765, "best_so_far": 0.09763296693563461}
+{"call": 52400, "smiles": "Oc1cc(C[NH+]2CCC[C@H](C[NH+]3CCCCC3)C2)ccc1Cl", "score": -1.2372183799743652, "best_so_far": 0.09763296693563461}
+{"call": 52401, "smiles": "O=C1CCC(NC(=O)c2ccccc2C(F)(F)F)CC1", "score": -1.1710361242294312, "best_so_far": 0.09763296693563461}
+{"call": 52402, "smiles": "c1ccc(Cc2noc(COc3cccs3)n2)cc1", "score": -1.6109274625778198, "best_so_far": 0.09763296693563461}
+{"call": 52403, "smiles": "Cc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)s1", "score": -0.7556422352790833, "best_so_far": 0.09763296693563461}
+{"call": 52404, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.0781712532043457, "best_so_far": 0.09763296693563461}
+{"call": 52405, "smiles": "O=C(NC1CCN(C(=O)C2=CCCCC2)CC1)C1CCOCC1", "score": -1.3782703876495361, "best_so_far": 0.09763296693563461}
+{"call": 52406, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.7977869510650635, "best_so_far": 0.09763296693563461}
+{"call": 52407, "smiles": "O=C(NCc1ccccc1Cl)N1CCCOC2(CCOCC2)C1", "score": -1.4610350131988525, "best_so_far": 0.09763296693563461}
+{"call": 52408, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.956720232963562, "best_so_far": 0.09763296693563461}
+{"call": 52409, "smiles": "CC(C)(O)[C@@H]1CCCN1C(=O)Nc1nc2ccccc2[nH]1", "score": -1.1003239154815674, "best_so_far": 0.09763296693563461}
+{"call": 52410, "smiles": "Cc1ncccc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -0.9793206453323364, "best_so_far": 0.09763296693563461}
+{"call": 52411, "smiles": "CC(=O)N1CCC(COc2ccc([N+](=O)[O-])cc2)CC1", "score": -1.548423171043396, "best_so_far": 0.09763296693563461}
+{"call": 52412, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)o1", "score": -1.3538906574249268, "best_so_far": 0.09763296693563461}
+{"call": 52413, "smiles": "COc1ccc(NC(=O)CC[NH+]2CCOC(C)(C)C2)cc1", "score": -1.5980490446090698, "best_so_far": 0.09763296693563461}
+{"call": 52414, "smiles": "CN1CC[NH+](Cc2ccccc2)[C@H](Cc2ccc(F)cc2)C1", "score": -1.3751901388168335, "best_so_far": 0.09763296693563461}
+{"call": 52415, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.1866967678070068, "best_so_far": 0.09763296693563461}
+{"call": 52416, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccc(Br)cc3)on2)s1", "score": -1.0910536050796509, "best_so_far": 0.09763296693563461}
+{"call": 52417, "smiles": "Cn1cc(C(=O)Nc2cc(-c3ccc(Br)cc3)on2)cn1", "score": -1.1529622077941895, "best_so_far": 0.09763296693563461}
+{"call": 52418, "smiles": "Cn1cc(NC(=O)c2cc(-c3ccc(F)cc3)no2)cn1", "score": -1.1071499586105347, "best_so_far": 0.09763296693563461}
+{"call": 52419, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1cc(-c2ccccc2)on1", "score": -1.0884045362472534, "best_so_far": 0.09763296693563461}
+{"call": 52420, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9948285818099976, "best_so_far": 0.09763296693563461}
+{"call": 52421, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1O", "score": -1.0076557397842407, "best_so_far": 0.09763296693563461}
+{"call": 52422, "smiles": "CC(C)CNC(=O)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)nc1", "score": -1.277694582939148, "best_so_far": 0.09763296693563461}
+{"call": 52423, "smiles": "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Br)cc1", "score": -0.6151694059371948, "best_so_far": 0.09763296693563461}
+{"call": 52424, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.1386295557022095, "best_so_far": 0.09763296693563461}
+{"call": 52425, "smiles": "O=C(N[C@H]1CC12CCOCC2)C1CCC(c2ccccc2)CC1", "score": -1.382853627204895, "best_so_far": 0.09763296693563461}
+{"call": 52426, "smiles": "Cc1ccccc1CNC(=O)N1CCO[C@@H](C2CCOCC2)C1", "score": -1.4492089748382568, "best_so_far": 0.09763296693563461}
+{"call": 52427, "smiles": "C[NH+]1CCC(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.176322102546692, "best_so_far": 0.09763296693563461}
+{"call": 52428, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.5084378719329834, "best_so_far": 0.09763296693563461}
+{"call": 52429, "smiles": "O=C(c1ccc(F)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -0.9372057914733887, "best_so_far": 0.09763296693563461}
+{"call": 52430, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2272907495498657, "best_so_far": 0.09763296693563461}
+{"call": 52431, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1597926616668701, "best_so_far": 0.09763296693563461}
+{"call": 52432, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(F)c1", "score": -0.9686406850814819, "best_so_far": 0.09763296693563461}
+{"call": 52433, "smiles": "O=C(NC1CCCC(O)C1)N1CCC(c2cccc(O)c2)CC1", "score": -1.1852165460586548, "best_so_far": 0.09763296693563461}
+{"call": 52434, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "score": -0.7924647927284241, "best_so_far": 0.09763296693563461}
+{"call": 52435, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0043383836746216, "best_so_far": 0.09763296693563461}
+{"call": 52436, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2049778699874878, "best_so_far": 0.09763296693563461}
+{"call": 52437, "smiles": "Cc1c(O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1087390184402466, "best_so_far": 0.09763296693563461}
+{"call": 52438, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(F)cc1", "score": -1.0109188556671143, "best_so_far": 0.09763296693563461}
+{"call": 52439, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOC3=O)cc2)cc1", "score": -1.3247911930084229, "best_so_far": 0.09763296693563461}
+{"call": 52440, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1604667901992798, "best_so_far": 0.09763296693563461}
+{"call": 52441, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3cccc(Br)c3)CC2)cc1", "score": -1.2043750286102295, "best_so_far": 0.09763296693563461}
+{"call": 52442, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0750268697738647, "best_so_far": 0.09763296693563461}
+{"call": 52443, "smiles": "Clc1ccc(OCC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1084030866622925, "best_so_far": 0.09763296693563461}
+{"call": 52444, "smiles": "Cc1cc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)n[nH]1", "score": -1.0351160764694214, "best_so_far": 0.09763296693563461}
+{"call": 52445, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9362890124320984, "best_so_far": 0.09763296693563461}
+{"call": 52446, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)on2)n1", "score": -1.0442646741867065, "best_so_far": 0.09763296693563461}
+{"call": 52447, "smiles": "O=C(N[C@@H]1CC[C@@H](c2ccccc2)C1)c1cc2cnccc2o1", "score": -1.2517306804656982, "best_so_far": 0.09763296693563461}
+{"call": 52448, "smiles": "O=C(NC1CC[NH+]([C@H]2CCCC[C@H]2O)CC1)c1ccc(F)cc1", "score": -1.0635769367218018, "best_so_far": 0.09763296693563461}
+{"call": 52449, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(C)o3)cs2)cc1", "score": -1.0974980592727661, "best_so_far": 0.09763296693563461}
+{"call": 52450, "smiles": "O=C(NCC[NH+]1CCc2ccccc2C1)c1ccc(F)cc1F", "score": -0.9074423313140869, "best_so_far": 0.09763296693563461}
+{"call": 52451, "smiles": "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(O)cc3)C2)s1", "score": -0.9269952178001404, "best_so_far": 0.09763296693563461}
+{"call": 52452, "smiles": "C[C@H]1CCC[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.272281289100647, "best_so_far": 0.09763296693563461}
+{"call": 52453, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "score": -1.1972252130508423, "best_so_far": 0.09763296693563461}
+{"call": 52454, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9307952523231506, "best_so_far": 0.09763296693563461}
+{"call": 52455, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.976708710193634, "best_so_far": 0.09763296693563461}
+{"call": 52456, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2458237409591675, "best_so_far": 0.09763296693563461}
+{"call": 52457, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "score": -1.0796329975128174, "best_so_far": 0.09763296693563461}
+{"call": 52458, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2457215785980225, "best_so_far": 0.09763296693563461}
+{"call": 52459, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8997189998626709, "best_so_far": 0.09763296693563461}
+{"call": 52460, "smiles": "C[C@H]1CCC[C@@H](CC(=O)N2CC[NH+](Cc3ccccc3)CC2)C1", "score": -1.4393142461776733, "best_so_far": 0.09763296693563461}
+{"call": 52461, "smiles": "O=C(c1cccc(Br)c1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9204249382019043, "best_so_far": 0.09763296693563461}
+{"call": 52462, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -1.0315190553665161, "best_so_far": 0.09763296693563461}
+{"call": 52463, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1", "score": -1.1614545583724976, "best_so_far": 0.09763296693563461}
+{"call": 52464, "smiles": "Cc1ccccc1[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1", "score": -1.0332739353179932, "best_so_far": 0.09763296693563461}
+{"call": 52465, "smiles": "CC1(C)CC[C@@H]1C(=O)N[C@@H]1CCN(c2ccc(I)cc2)C1", "score": -0.9163094162940979, "best_so_far": 0.09763296693563461}
+{"call": 52466, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0863971710205078, "best_so_far": 0.09763296693563461}
+{"call": 52467, "smiles": "Cc1cccnc1N1CCC[C@@H](NC(=O)c2cccc(Cl)c2)C1", "score": -0.838063657283783, "best_so_far": 0.09763296693563461}
+{"call": 52468, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC([NH+]2CCOCC2)CC1", "score": -1.0408974885940552, "best_so_far": 0.09763296693563461}
+{"call": 52469, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517560362815857, "best_so_far": 0.09763296693563461}
+{"call": 52470, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0515447854995728, "best_so_far": 0.09763296693563461}
+{"call": 52471, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9007486701011658, "best_so_far": 0.09763296693563461}
+{"call": 52472, "smiles": "Cc1csc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)n1", "score": -1.0046299695968628, "best_so_far": 0.09763296693563461}
+{"call": 52473, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCCCC1", "score": -1.686891794204712, "best_so_far": 0.09763296693563461}
+{"call": 52474, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)[C@H]1CCCC[C@@H]1O", "score": -1.048439621925354, "best_so_far": 0.09763296693563461}
+{"call": 52475, "smiles": "Cc1ccccc1NC(=O)[C@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.9180470108985901, "best_so_far": 0.09763296693563461}
+{"call": 52476, "smiles": "Cc1cccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c1Cl", "score": -1.0313806533813477, "best_so_far": 0.09763296693563461}
+{"call": 52477, "smiles": "CC1(C)CC(NC(=O)N2CCOC[C@H]2c2ccccc2)C1", "score": -1.5634618997573853, "best_so_far": 0.09763296693563461}
+{"call": 52478, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.073442816734314, "best_so_far": 0.09763296693563461}
+{"call": 52479, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.1790002584457397, "best_so_far": 0.09763296693563461}
+{"call": 52480, "smiles": "O=C(Nc1cccc(Cl)c1)[C@H]1CCCN(c2ccccc2Cl)C1", "score": -0.8075635433197021, "best_so_far": 0.09763296693563461}
+{"call": 52481, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@@H](c2cccc(Cl)c2)C1", "score": -1.069517970085144, "best_so_far": 0.09763296693563461}
+{"call": 52482, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2cccc(F)c2)C1", "score": -1.0390329360961914, "best_so_far": 0.09763296693563461}
+{"call": 52483, "smiles": "O=C(Nc1cccc(F)c1)N1CCC[C@@H](c2ccccc2Br)C1", "score": -0.8881654739379883, "best_so_far": 0.09763296693563461}
+{"call": 52484, "smiles": "O=C(Nc1ccc(I)cc1)C1CCN(c2ccccc2F)CC1", "score": -0.7995967268943787, "best_so_far": 0.09763296693563461}
+{"call": 52485, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9778231382369995, "best_so_far": 0.09763296693563461}
+{"call": 52486, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3N)CC2)cc1", "score": -1.0808018445968628, "best_so_far": 0.09763296693563461}
+{"call": 52487, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172450304031372, "best_so_far": 0.09763296693563461}
+{"call": 52488, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.9908409118652344, "best_so_far": 0.09763296693563461}
+{"call": 52489, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.10233473777771, "best_so_far": 0.09763296693563461}
+{"call": 52490, "smiles": "Nc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9103677272796631, "best_so_far": 0.09763296693563461}
+{"call": 52491, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8908252716064453, "best_so_far": 0.09763296693563461}
+{"call": 52492, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(I)cc2)CC1", "score": -0.9326638579368591, "best_so_far": 0.09763296693563461}
+{"call": 52493, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1683588027954102, "best_so_far": 0.09763296693563461}
+{"call": 52494, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3O)CC2)cc1", "score": -1.2680331468582153, "best_so_far": 0.09763296693563461}
+{"call": 52495, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8796629309654236, "best_so_far": 0.09763296693563461}
+{"call": 52496, "smiles": "C[C@@H]1C[NH+](CCNC(=O)c2ccc(N)cc2Cl)C[C@@H](C)O1", "score": -1.0280135869979858, "best_so_far": 0.09763296693563461}
+{"call": 52497, "smiles": "Cc1ccc(C(=O)NCC[NH+]2CCc3ccccc3C2)c(F)c1", "score": -0.9752546548843384, "best_so_far": 0.09763296693563461}
+{"call": 52498, "smiles": "Cc1ccc(C(=O)NCCc2ccc(Cl)c(Br)c2)c(F)c1", "score": -0.7222214937210083, "best_so_far": 0.09763296693563461}
+{"call": 52499, "smiles": "O=C(NCCc1ccc(Cl)c(Cl)c1)c1ccc(O)cc1O", "score": -0.9110111594200134, "best_so_far": 0.09763296693563461}
+{"call": 52500, "smiles": "CC1(C)CC[C@@H]1C(=O)N[C@@H]1CCN(c2ccc(F)cc2)C1", "score": -1.0523409843444824, "best_so_far": 0.09763296693563461}
+{"call": 52501, "smiles": "CC1(C)CC[C@@H]1C(=O)N[C@H]1CCN(c2ccc(F)cc2)C1", "score": -1.0445243120193481, "best_so_far": 0.09763296693563461}
+{"call": 52502, "smiles": "CC1(C)CC[C@@H]1C(=O)N[C@H]1CCN(c2ccc(F)cc2)C1", "score": -1.0610222816467285, "best_so_far": 0.09763296693563461}
+{"call": 52503, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)C1", "score": -1.1256757974624634, "best_so_far": 0.09763296693563461}
+{"call": 52504, "smiles": "Cc1cccnc1NC(=O)[C@H]1CCCCN1c1ccc(F)cc1", "score": -0.9640337824821472, "best_so_far": 0.09763296693563461}
+{"call": 52505, "smiles": "CC(C)(C)CNC(=O)[C@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -1.1648181676864624, "best_so_far": 0.09763296693563461}
+{"call": 52506, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9958378076553345, "best_so_far": 0.09763296693563461}
+{"call": 52507, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.8301290273666382, "best_so_far": 0.09763296693563461}
+{"call": 52508, "smiles": "O=C(c1cccc(F)c1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.238061785697937, "best_so_far": 0.09763296693563461}
+{"call": 52509, "smiles": "O=C(c1cccc(Cl)c1F)N1CCN(Cc2ccccc2)CC1", "score": -1.031140923500061, "best_so_far": 0.09763296693563461}
+{"call": 52510, "smiles": "Cc1cccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1O", "score": -1.3027100563049316, "best_so_far": 0.09763296693563461}
+{"call": 52511, "smiles": "Nc1c(F)cccc1C(=O)N1CCC(Cc2ccccc2)CC1", "score": -0.9871950149536133, "best_so_far": 0.09763296693563461}
+{"call": 52512, "smiles": "COC=O", "score": -2.2802090644836426, "best_so_far": 0.09763296693563461}
+{"call": 52513, "smiles": "O=CNC1C[NH+](Cc2ccc(F)cc2)C1", "score": -1.7362538576126099, "best_so_far": 0.09763296693563461}
+{"call": 52514, "smiles": "O=CNC1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.6435827016830444, "best_so_far": 0.09763296693563461}
+{"call": 52515, "smiles": "O=CNc1ccc(N2CCC2)cc1", "score": -1.8297539949417114, "best_so_far": 0.09763296693563461}
+{"call": 52516, "smiles": "C[C@@]1(NC=O)CC[NH+](Cc2ccccc2)C1", "score": -1.7764368057250977, "best_so_far": 0.09763296693563461}
+{"call": 52517, "smiles": "Cc1ccco1", "score": -2.1711888313293457, "best_so_far": 0.09763296693563461}
+{"call": 52518, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
+{"call": 52519, "smiles": "NC(=O)Nc1ccccc1", "score": -1.9774746894836426, "best_so_far": 0.09763296693563461}
+{"call": 52520, "smiles": "C[NH+]1CCC(NC=O)CC1", "score": -1.9964135885238647, "best_so_far": 0.09763296693563461}
+{"call": 52521, "smiles": "C=O", "score": -2.4175148010253906, "best_so_far": 0.09763296693563461}
+{"call": 52522, "smiles": "CNC(=O)c1ccc(C2CCCCC2)cc1", "score": -1.6725883483886719, "best_so_far": 0.09763296693563461}
+{"call": 52523, "smiles": "C=O", "score": -2.4175145626068115, "best_so_far": 0.09763296693563461}
+{"call": 52524, "smiles": "CC", "score": -2.41433048248291, "best_so_far": 0.09763296693563461}
+{"call": 52525, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.0463967323303223, "best_so_far": 0.09763296693563461}
+{"call": 52526, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.0463945865631104, "best_so_far": 0.09763296693563461}
+{"call": 52527, "smiles": "NC(=O)N1CCNCC1", "score": -1.9505854845046997, "best_so_far": 0.09763296693563461}
+{"call": 52528, "smiles": "C", "score": -2.5206708908081055, "best_so_far": 0.09763296693563461}
+{"call": 52529, "smiles": "C1CCCCC1", "score": -2.1826164722442627, "best_so_far": 0.09763296693563461}
+{"call": 52530, "smiles": "NC(=O)C1CCCCC1", "score": -1.9678876399993896, "best_so_far": 0.09763296693563461}
+{"call": 52531, "smiles": "O=CNC1C[NH+](Cc2ccc(F)c(F)c2)C1", "score": -1.658130168914795, "best_so_far": 0.09763296693563461}
+{"call": 52532, "smiles": "O=CNCC1C[NH2+]C1", "score": -2.072056531906128, "best_so_far": 0.09763296693563461}
+{"call": 52533, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.035871982574463, "best_so_far": 0.09763296693563461}
+{"call": 52534, "smiles": "O=CNCC1C[NH2+]C1", "score": -2.113574504852295, "best_so_far": 0.09763296693563461}
+{"call": 52535, "smiles": "C[C@@]1(NC=O)CC[NH+](Cc2ccccc2)C1", "score": -1.7759956121444702, "best_so_far": 0.09763296693563461}
+{"call": 52536, "smiles": "CC1(NC=O)C[NH+](Cc2ccccc2)C1", "score": -1.8008829355239868, "best_so_far": 0.09763296693563461}
+{"call": 52537, "smiles": "C[NH+]1CC(C)(NC(=O)c2ccccc2)C1", "score": -1.7560120820999146, "best_so_far": 0.09763296693563461}
+{"call": 52538, "smiles": "C[C@@]1(NC=O)CC[NH2+]C1", "score": -2.0324041843414307, "best_so_far": 0.09763296693563461}
+{"call": 52539, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
+{"call": 52540, "smiles": "NC=O", "score": -2.3322479724884033, "best_so_far": 0.09763296693563461}
+{"call": 52541, "smiles": "CC[NH+]1CCN(C(=O)Nc2ccccc2)CC1", "score": -1.6909911632537842, "best_so_far": 0.09763296693563461}
+{"call": 52542, "smiles": "NC=O", "score": -2.332247257232666, "best_so_far": 0.09763296693563461}
+{"call": 52543, "smiles": "C[NH+]1CC(NC(=O)C2=CC=C2)C1", "score": -1.8951902389526367, "best_so_far": 0.09763296693563461}
+{"call": 52544, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.046395778656006, "best_so_far": 0.09763296693563461}
+{"call": 52545, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.0886476039886475, "best_so_far": 0.09763296693563461}
+{"call": 52546, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.0463948249816895, "best_so_far": 0.09763296693563461}
+{"call": 52547, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.0463931560516357, "best_so_far": 0.09763296693563461}
+{"call": 52548, "smiles": "Cc1ncccc1C(=O)NC1(C)C[NH+](C)C1", "score": -1.6560957431793213, "best_so_far": 0.09763296693563461}
+{"call": 52549, "smiles": "C[NH+]1CC(C)(NC(=O)c2ccccc2)C1", "score": -1.7560104131698608, "best_so_far": 0.09763296693563461}
+{"call": 52550, "smiles": "Cc1ncccc1C(=O)NC1(C)C[NH+](C)C1", "score": -1.65609610080719, "best_so_far": 0.09763296693563461}
+{"call": 52551, "smiles": "C[NH+]1CC[C@](C)(NC(=O)c2ccccc2)C1", "score": -1.7683491706848145, "best_so_far": 0.09763296693563461}
+{"call": 52552, "smiles": "C[C@@]1(NC=O)CC[NH+](Cc2ccccc2)C1", "score": -1.7762669324874878, "best_so_far": 0.09763296693563461}
+{"call": 52553, "smiles": "CC1(NC=O)C[NH+](Cc2ccccc2)C1", "score": -1.813484787940979, "best_so_far": 0.09763296693563461}
+{"call": 52554, "smiles": "NC(=O)C1=CC=C1", "score": -2.0846505165100098, "best_so_far": 0.09763296693563461}
+{"call": 52555, "smiles": "CC1(NC=O)C[NH+](Cc2ccccc2)C1", "score": -1.8123224973678589, "best_so_far": 0.09763296693563461}
+{"call": 52556, "smiles": "C[C@]1(NC=O)CC[NH2+]C1", "score": -2.0330684185028076, "best_so_far": 0.09763296693563461}
+{"call": 52557, "smiles": "C[NH+]1CC(C)(NC(=O)c2ccccc2)C1", "score": -1.756177544593811, "best_so_far": 0.09763296693563461}
+{"call": 52558, "smiles": "NC(=O)C1=CC=C1", "score": -2.0846571922302246, "best_so_far": 0.09763296693563461}
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+{"call": 52560, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.0463926792144775, "best_so_far": 0.09763296693563461}
+{"call": 52561, "smiles": "O=CNCC1C[NH2+]C1", "score": -2.0719306468963623, "best_so_far": 0.09763296693563461}
+{"call": 52562, "smiles": "O=CNCC1C[NH2+]C1", "score": -2.072057008743286, "best_so_far": 0.09763296693563461}
+{"call": 52563, "smiles": "C[NH+]1CC(NC=O)C1", "score": -2.046396493911743, "best_so_far": 0.09763296693563461}
+{"call": 52564, "smiles": "CCN(CCN(C(N)=O)C1=CC=C1)c1ccc(F)cc1", "score": -1.2872328758239746, "best_so_far": 0.09763296693563461}
+{"call": 52565, "smiles": "c1ccc(N2CCNCC2)cc1", "score": -1.8810774087905884, "best_so_far": 0.09763296693563461}
+{"call": 52566, "smiles": "NC(=O)N1CCNCC1", "score": -1.9389421939849854, "best_so_far": 0.09763296693563461}
+{"call": 52567, "smiles": "C[NH+]1CCN(C(N)=O)CC1", "score": -1.888149380683899, "best_so_far": 0.09763296693563461}
+{"call": 52568, "smiles": "O=CNC1CC[NH+](CC2CCCCC2)CC1", "score": -1.7411799430847168, "best_so_far": 0.09763296693563461}
+{"call": 52569, "smiles": "CC1CCCCC1", "score": -2.0991861820220947, "best_so_far": 0.09763296693563461}
+{"call": 52570, "smiles": "N", "score": -2.5096166133880615, "best_so_far": 0.09763296693563461}
+{"call": 52571, "smiles": "NC(=O)NC1CCC1", "score": -2.0239784717559814, "best_so_far": 0.09763296693563461}
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+{"call": 52573, "smiles": "NC(=O)N1CCNCC1", "score": -1.950333833694458, "best_so_far": 0.09763296693563461}
+{"call": 52574, "smiles": "NC(=O)N1CCNCC1", "score": -1.9524120092391968, "best_so_far": 0.09763296693563461}
+{"call": 52575, "smiles": "NC(=O)N1CCNCC1", "score": -1.954956293106079, "best_so_far": 0.09763296693563461}
+{"call": 52576, "smiles": "C[NH+]1CC(C)(NC=O)C1", "score": -2.0522892475128174, "best_so_far": 0.09763296693563461}
+{"call": 52577, "smiles": "CC1(NC=O)C[NH+](Cc2ccccc2)C1", "score": -1.81214439868927, "best_so_far": 0.09763296693563461}
+{"call": 52578, "smiles": "CC1(NC=O)C[NH+](Cc2ccccc2)C1", "score": -1.8134872913360596, "best_so_far": 0.09763296693563461}
+{"call": 52579, "smiles": "C[NH+]1CC(C)(NC(=O)c2cccnc2)C1", "score": -1.7285830974578857, "best_so_far": 0.09763296693563461}
+{"call": 52580, "smiles": "Cc1ncccc1C(=O)NC1(C)C[NH+](C)C1", "score": -1.5525983572006226, "best_so_far": 0.09763296693563461}
+{"call": 52581, "smiles": "Cc1ncccc1C(=O)NC1(C)C[NH+](C)C1", "score": -1.5502129793167114, "best_so_far": 0.09763296693563461}
+{"call": 52582, "smiles": "C[NH+]1CC(C)(NC(=O)c2cccnc2)C1", "score": -1.7294683456420898, "best_so_far": 0.09763296693563461}
+{"call": 52583, "smiles": "C[NH+]1CC(C)(NC=O)C1", "score": -2.010707139968872, "best_so_far": 0.09763296693563461}
+{"call": 52584, "smiles": "C1CCC(C[NH+]2CCCC2)CC1", "score": -1.8984849452972412, "best_so_far": 0.09763296693563461}
+{"call": 52585, "smiles": "O=CNC1CC[NH+](CC2CCCCC2)CC1", "score": -1.7400139570236206, "best_so_far": 0.09763296693563461}
+{"call": 52586, "smiles": "O=CNC1CC[NH+](CC2CCCCC2)CC1", "score": -1.7387089729309082, "best_so_far": 0.09763296693563461}
+{"call": 52587, "smiles": "O=CNC1CC[NH+](CC2CCCCC2)CC1", "score": -1.7420865297317505, "best_so_far": 0.09763296693563461}
+{"call": 52588, "smiles": "C[NH+]1CC[C@](C)(NC=O)C1", "score": -2.010786533355713, "best_so_far": 0.09763296693563461}
+{"call": 52589, "smiles": "C[NH+]1CC(C)(NC(=O)c2ccccc2)C1", "score": -1.756177544593811, "best_so_far": 0.09763296693563461}
+{"call": 52590, "smiles": "C[NH+]1CC(C)(NC(=O)c2ccccc2)C1", "score": -1.7537752389907837, "best_so_far": 0.09763296693563461}
+{"call": 52591, "smiles": "C[NH+]1CC[C@](C)(NC(=O)c2ccccc2)C1", "score": -1.7221637964248657, "best_so_far": 0.09763296693563461}
+{"call": 52592, "smiles": "CC1(NC=O)C[NH+](Cc2ccccc2)C1", "score": -1.8123209476470947, "best_so_far": 0.09763296693563461}
+{"call": 52593, "smiles": "N", "score": -2.5096168518066406, "best_so_far": 0.09763296693563461}
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+{"call": 52595, "smiles": "N", "score": -2.5096168518066406, "best_so_far": 0.09763296693563461}
+{"call": 52596, "smiles": "CC1(NC=O)C[NH+](Cc2ccccc2)C1", "score": -1.8123234510421753, "best_so_far": 0.09763296693563461}
+{"call": 52597, "smiles": "CC1(NC=O)C[NH+](Cc2ccccc2)C1", "score": -1.8118959665298462, "best_so_far": 0.09763296693563461}
+{"call": 52598, "smiles": "C[NH+]1CC[C@@](C)(NC=O)C1", "score": -2.0121798515319824, "best_so_far": 0.09763296693563461}
+{"call": 52599, "smiles": "C[NH+]1CC[C@@](C)(NC=O)C1", "score": -1.9687401056289673, "best_so_far": 0.09763296693563461}
+{"call": 52600, "smiles": "C[C@@]1(NC=O)CC[NH+](Cc2ccccc2)C1", "score": -1.7787322998046875, "best_so_far": 0.09763296693563461}
+{"call": 52601, "smiles": "C[C@@]1(NC=O)CC[NH+](Cc2ccccc2)C1", "score": -1.764541506767273, "best_so_far": 0.09763296693563461}
+{"call": 52602, "smiles": "C[C@@]1(NC=O)CC[NH+](Cc2ccccc2)C1", "score": -1.77725088596344, "best_so_far": 0.09763296693563461}
+{"call": 52603, "smiles": "NC(=O)C1=CC=C1", "score": -2.0846502780914307, "best_so_far": 0.09763296693563461}
+{"call": 52604, "smiles": "Cc1ccc(NC(=O)c2cccc(-c3ccccc3)n2)c(F)c1", "score": -0.9763144850730896, "best_so_far": 0.09763296693563461}
+{"call": 52605, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.149298906326294, "best_so_far": 0.09763296693563461}
+{"call": 52606, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.8672910332679749, "best_so_far": 0.09763296693563461}
+{"call": 52607, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1831451654434204, "best_so_far": 0.09763296693563461}
+{"call": 52608, "smiles": "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.257631778717041, "best_so_far": 0.09763296693563461}
+{"call": 52609, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](C(=O)[O-])C2)cc1C", "score": -1.2239439487457275, "best_so_far": 0.09763296693563461}
+{"call": 52610, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cn1", "score": -1.1661659479141235, "best_so_far": 0.09763296693563461}
+{"call": 52611, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCCO1", "score": -1.4756184816360474, "best_so_far": 0.09763296693563461}
+{"call": 52612, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9713655710220337, "best_so_far": 0.09763296693563461}
+{"call": 52613, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0605379343032837, "best_so_far": 0.09763296693563461}
+{"call": 52614, "smiles": "CC(C)[C@H](C)C(=O)N1CCC(OCc2ccccc2)CC1", "score": -1.4686079025268555, "best_so_far": 0.09763296693563461}
+{"call": 52615, "smiles": "Fc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1Br", "score": -1.284576416015625, "best_so_far": 0.09763296693563461}
+{"call": 52616, "smiles": "O=C(CN1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1", "score": -1.426304817199707, "best_so_far": 0.09763296693563461}
+{"call": 52617, "smiles": "O=C1C[C@H](NC(=O)[C@@H]2CCCC[C@@H]2c2ccccc2)CCN1", "score": -1.256333589553833, "best_so_far": 0.09763296693563461}
+{"call": 52618, "smiles": "CC1CN(c2ccc(CNc3ccccc3)cc2)CC(C)O1", "score": -1.5041347742080688, "best_so_far": 0.09763296693563461}
+{"call": 52619, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1", "score": -1.1080424785614014, "best_so_far": 0.09763296693563461}
+{"call": 52620, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3627467155456543, "best_so_far": 0.09763296693563461}
+{"call": 52621, "smiles": "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(F)cc2)C1", "score": -1.3111194372177124, "best_so_far": 0.09763296693563461}
+{"call": 52622, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599891901016235, "best_so_far": 0.09763296693563461}
+{"call": 52623, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2Cc2ccc(Br)cc2)no1", "score": -1.1707786321640015, "best_so_far": 0.09763296693563461}
+{"call": 52624, "smiles": "C[C@H](NC(=O)CCN1CC[NH+](C)CC1)c1ccc(F)cc1", "score": -1.3359788656234741, "best_so_far": 0.09763296693563461}
+{"call": 52625, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2003921270370483, "best_so_far": 0.09763296693563461}
+{"call": 52626, "smiles": "Cc1ccc(-c2nc(SCc3ccc(F)cc3)no2)c(Br)c1", "score": -0.7303838729858398, "best_so_far": 0.09763296693563461}
+{"call": 52627, "smiles": "COc1ccc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.0566630363464355, "best_so_far": 0.09763296693563461}
+{"call": 52628, "smiles": "O=C(Cc1ccc(F)cc1)N1CCCC[C@@H]1c1ccc(F)cc1F", "score": -0.7734904289245605, "best_so_far": 0.09763296693563461}
+{"call": 52629, "smiles": "COc1ccc(CNC(=O)c2ccc(C)s2)cc1", "score": -1.6208243370056152, "best_so_far": 0.09763296693563461}
+{"call": 52630, "smiles": "O=C1Cc2cc(C(=O)NCC3CCOCC3)ccc2N1", "score": -1.4134509563446045, "best_so_far": 0.09763296693563461}
+{"call": 52631, "smiles": "Cc1ccc(NC(=O)N2CCOC[C@H]2c2ccccc2)c(F)c1", "score": -1.14523184299469, "best_so_far": 0.09763296693563461}
+{"call": 52632, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(I)cc3)CC2)nc1", "score": -0.8171934485435486, "best_so_far": 0.09763296693563461}
+{"call": 52633, "smiles": "C[C@@H]1CCCCN(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)C1", "score": -1.415698528289795, "best_so_far": 0.09763296693563461}
+{"call": 52634, "smiles": "O=C(c1ccccc1)N1CCN(C(Cl)Cc2ccccc2)CC1", "score": -1.2836612462997437, "best_so_far": 0.09763296693563461}
+{"call": 52635, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC[C@@H](Oc2ccccc2F)C1", "score": -0.9884704351425171, "best_so_far": 0.09763296693563461}
+{"call": 52636, "smiles": "CCc1nc(C(=O)NCc2ccc(Br)cn2)co1", "score": -1.3946908712387085, "best_so_far": 0.09763296693563461}
+{"call": 52637, "smiles": "Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)c(Cl)c1", "score": -0.907174825668335, "best_so_far": 0.09763296693563461}
+{"call": 52638, "smiles": "Cc1cccc(-c2noc(COc3ccc(F)cc3Cl)n2)c1", "score": -0.9035438299179077, "best_so_far": 0.09763296693563461}
+{"call": 52639, "smiles": "Cc1ccc(-c2nc(COc3ccc(F)cc3)no2)c(C)c1", "score": -1.025231957435608, "best_so_far": 0.09763296693563461}
+{"call": 52640, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339488863945007, "best_so_far": 0.09763296693563461}
+{"call": 52641, "smiles": "Cc1ccc(CC(=O)N2CCCC[C@@H]2c2cc(F)ccc2F)cc1", "score": -0.8445032835006714, "best_so_far": 0.09763296693563461}
+{"call": 52642, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1O", "score": -0.9043734669685364, "best_so_far": 0.09763296693563461}
+{"call": 52643, "smiles": "Cc1nnc(SCC(=O)N2CCC[C@@H]2c2ccccc2)s1", "score": -0.9163884520530701, "best_so_far": 0.09763296693563461}
+{"call": 52644, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc([O-])cc2)CC1", "score": -1.3573427200317383, "best_so_far": 0.09763296693563461}
+{"call": 52645, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.395941138267517, "best_so_far": 0.09763296693563461}
+{"call": 52646, "smiles": "Cc1ccccc1OCC(=O)N1CCN(C2CCCCC2)CC1", "score": -1.3971891403198242, "best_so_far": 0.09763296693563461}
+{"call": 52647, "smiles": "O=CN1CCN(c2ccc(F)cc2)CC1", "score": -1.6922380924224854, "best_so_far": 0.09763296693563461}
+{"call": 52648, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1c1ccc(F)cc1", "score": -0.48161542415618896, "best_so_far": 0.09763296693563461}
+{"call": 52649, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1", "score": -1.215441346168518, "best_so_far": 0.09763296693563461}
+{"call": 52650, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9522647261619568, "best_so_far": 0.09763296693563461}
+{"call": 52651, "smiles": "CN=C(O)c1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1", "score": -0.9549011588096619, "best_so_far": 0.09763296693563461}
+{"call": 52652, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1cccc(Cl)c1", "score": -1.2044832706451416, "best_so_far": 0.09763296693563461}
+{"call": 52653, "smiles": "CN1CCN(c2ccc(CNc3ccc(F)cc3)cc2)CC1", "score": -1.2700964212417603, "best_so_far": 0.09763296693563461}
+{"call": 52654, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.8768105506896973, "best_so_far": 0.09763296693563461}
+{"call": 52655, "smiles": "COc1ccc(C(=O)NCCc2ccccc2[NH3+])cc1", "score": -1.5539337396621704, "best_so_far": 0.09763296693563461}
+{"call": 52656, "smiles": "O=C(Nc1ccc(Br)nc1)c1ccc(N2CCCC2=O)cc1", "score": -0.9567694664001465, "best_so_far": 0.09763296693563461}
+{"call": 52657, "smiles": "Nc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -0.985799252986908, "best_so_far": 0.09763296693563461}
+{"call": 52658, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)cc2)cc1", "score": -1.3862497806549072, "best_so_far": 0.09763296693563461}
+{"call": 52659, "smiles": "C[C@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(O)cc2)cc1", "score": -1.1547244787216187, "best_so_far": 0.09763296693563461}
+{"call": 52660, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.1459256410598755, "best_so_far": 0.09763296693563461}
+{"call": 52661, "smiles": "O=C(Nc1ccc(F)cc1)c1ccccc1F", "score": -1.5228437185287476, "best_so_far": 0.09763296693563461}
+{"call": 52662, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1ccn(-c2ccccc2)n1", "score": -1.192999243736267, "best_so_far": 0.09763296693563461}
+{"call": 52663, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCC[C@H]3O)cc2)CC1", "score": -1.1700760126113892, "best_so_far": 0.09763296693563461}
+{"call": 52664, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1474982500076294, "best_so_far": 0.09763296693563461}
+{"call": 52665, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8347652554512024, "best_so_far": 0.09763296693563461}
+{"call": 52666, "smiles": "Cc1cccc(C(=O)N2CCCC(C(O)=NCc3ccccc3)C2)c1", "score": -1.1443904638290405, "best_so_far": 0.09763296693563461}
+{"call": 52667, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0185333490371704, "best_so_far": 0.09763296693563461}
+{"call": 52668, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4131518602371216, "best_so_far": 0.09763296693563461}
+{"call": 52669, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.41748884320259094, "best_so_far": 0.09763296693563461}
+{"call": 52670, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5156817436218262, "best_so_far": 0.09763296693563461}
+{"call": 52671, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F", "score": -0.36708083748817444, "best_so_far": 0.09763296693563461}
+{"call": 52672, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8504358530044556, "best_so_far": 0.09763296693563461}
+{"call": 52673, "smiles": "O=C(Cc1cccc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7389106750488281, "best_so_far": 0.09763296693563461}
+{"call": 52674, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8084331750869751, "best_so_far": 0.09763296693563461}
+{"call": 52675, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8206799030303955, "best_so_far": 0.09763296693563461}
+{"call": 52676, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cn1", "score": -0.9283493161201477, "best_so_far": 0.09763296693563461}
+{"call": 52677, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0201719999313354, "best_so_far": 0.09763296693563461}
+{"call": 52678, "smiles": "Cc1cc(C(=O)NC2CCN(c3ccc(N)cc3)C2)no1", "score": -1.1238245964050293, "best_so_far": 0.09763296693563461}
+{"call": 52679, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9263588786125183, "best_so_far": 0.09763296693563461}
+{"call": 52680, "smiles": "Cc1ccc(CC(=O)N2CCCC[C@@H]2c2ccc(F)c(F)c2)cc1", "score": -0.8423826098442078, "best_so_far": 0.09763296693563461}
+{"call": 52681, "smiles": "CC(=O)N[C@@H]1CCCCN1C(=O)Cc1ccc(Cl)cc1", "score": -1.2125235795974731, "best_so_far": 0.09763296693563461}
+{"call": 52682, "smiles": "O=C(Cc1cccc(F)c1)N1CCCC[C@@H]1c1ccc(F)c(F)c1", "score": -0.7739054560661316, "best_so_far": 0.09763296693563461}
+{"call": 52683, "smiles": "O=C(Cc1ccc(F)cc1)N1CCCC[C@@H]1c1ccc(Cl)c(Cl)c1", "score": -0.6550149917602539, "best_so_far": 0.09763296693563461}
+{"call": 52684, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0145784616470337, "best_so_far": 0.09763296693563461}
+{"call": 52685, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.102171778678894, "best_so_far": 0.09763296693563461}
+{"call": 52686, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.01658034324646, "best_so_far": 0.09763296693563461}
+{"call": 52687, "smiles": "O=C([C@@H]1CC=CCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.3582595586776733, "best_so_far": 0.09763296693563461}
+{"call": 52688, "smiles": "Fc1ccc(-c2noc(COc3cccc(Cl)c3)n2)c(F)c1", "score": -0.8319130539894104, "best_so_far": 0.09763296693563461}
+{"call": 52689, "smiles": "Cc1cccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)c1", "score": -0.8491755127906799, "best_so_far": 0.09763296693563461}
+{"call": 52690, "smiles": "Fc1cccc(N2CC[NH+](Cc3nc(C4CC4)no3)CC2)c1", "score": -0.9686281681060791, "best_so_far": 0.09763296693563461}
+{"call": 52691, "smiles": "CS(=O)(=O)c1ccc(-c2nc(Cc3cccc(O)c3)no2)cc1", "score": -1.1608375310897827, "best_so_far": 0.09763296693563461}
+{"call": 52692, "smiles": "O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.442165493965149, "best_so_far": 0.09763296693563461}
+{"call": 52693, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.7937149405479431, "best_so_far": 0.09763296693563461}
+{"call": 52694, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6657711267471313, "best_so_far": 0.09763296693563461}
+{"call": 52695, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc([O-])cc3)CC2)cc1C", "score": -0.9309598207473755, "best_so_far": 0.09763296693563461}
+{"call": 52696, "smiles": "Nc1ccc(OCc2noc(-c3ccc(F)cc3)n2)c(F)c1", "score": -0.9213257431983948, "best_so_far": 0.09763296693563461}
+{"call": 52697, "smiles": "CS(=O)(=O)c1ccc(-c2noc(Cc3ccc(F)cc3)n2)cc1", "score": -1.0719892978668213, "best_so_far": 0.09763296693563461}
+{"call": 52698, "smiles": "Fc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1Cl", "score": -0.7803975343704224, "best_so_far": 0.09763296693563461}
+{"call": 52699, "smiles": "Cc1ccc(CSc2noc(-c3ccc(O)cc3F)n2)cc1", "score": -0.9307993650436401, "best_so_far": 0.09763296693563461}
+{"call": 52700, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4131465256214142, "best_so_far": 0.09763296693563461}
+{"call": 52701, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.4413136839866638, "best_so_far": 0.09763296693563461}
+{"call": 52702, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "score": -0.6218831539154053, "best_so_far": 0.09763296693563461}
+{"call": 52703, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)c(C)c3)CC2)ccc1F", "score": -0.5422475934028625, "best_so_far": 0.09763296693563461}
+{"call": 52704, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(C)c(F)c3)CC2)cc1C", "score": -0.7033553123474121, "best_so_far": 0.09763296693563461}
+{"call": 52705, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.42061465978622437, "best_so_far": 0.09763296693563461}
+{"call": 52706, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.34158602356910706, "best_so_far": 0.09763296693563461}
+{"call": 52707, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.3340248763561249, "best_so_far": 0.09763296693563461}
+{"call": 52708, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)ccc1Cl", "score": -0.3318604528903961, "best_so_far": 0.09763296693563461}
+{"call": 52709, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.48133376240730286, "best_so_far": 0.09763296693563461}
+{"call": 52710, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1F", "score": -0.4361468553543091, "best_so_far": 0.09763296693563461}
+{"call": 52711, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.34219086170196533, "best_so_far": 0.09763296693563461}
+{"call": 52712, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.47337043285369873, "best_so_far": 0.09763296693563461}
+{"call": 52713, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@@H](C)C2)cc1C", "score": -0.592390239238739, "best_so_far": 0.09763296693563461}
+{"call": 52714, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5106112957000732, "best_so_far": 0.09763296693563461}
+{"call": 52715, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.4964168965816498, "best_so_far": 0.09763296693563461}
+{"call": 52716, "smiles": "Cc1ccc(CC(=O)N2CCCC[C@H]2c2ccc(F)c(F)c2)cc1", "score": -0.7615746259689331, "best_so_far": 0.09763296693563461}
+{"call": 52717, "smiles": "Cc1ccc(CC(=O)N2CCCC[C@H]2c2ccc(F)c(F)c2)cc1", "score": -0.8459531664848328, "best_so_far": 0.09763296693563461}
+{"call": 52718, "smiles": "Cc1ccc(CC(=O)N2CCCC[C@H]2c2ccc(F)c(F)c2)cc1", "score": -0.7531237602233887, "best_so_far": 0.09763296693563461}
+{"call": 52719, "smiles": "O=C(Cc1ccc(F)cc1)N1CCCC[C@@H]1c1ccc(F)c(F)c1", "score": -0.7748039960861206, "best_so_far": 0.09763296693563461}
+{"call": 52720, "smiles": "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.65873783826828, "best_so_far": 0.09763296693563461}
+{"call": 52721, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.7241520285606384, "best_so_far": 0.09763296693563461}
+{"call": 52722, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7888838052749634, "best_so_far": 0.09763296693563461}
+{"call": 52723, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.7885612845420837, "best_so_far": 0.09763296693563461}
+{"call": 52724, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2cccc3ccccc23)CC1", "score": -0.9080156087875366, "best_so_far": 0.09763296693563461}
+{"call": 52725, "smiles": "O=C(Cc1cccc2ccccc12)N1CCN(c2ccc(O)cc2)CC1", "score": -0.8872101306915283, "best_so_far": 0.09763296693563461}
+{"call": 52726, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1", "score": -0.8640941977500916, "best_so_far": 0.09763296693563461}
+{"call": 52727, "smiles": "O=C(Cc1cccc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8005447387695312, "best_so_far": 0.09763296693563461}
+{"call": 52728, "smiles": "O=C(Cc1cccc(F)c1)N1CCCC[C@@H]1c1ccc(F)c(F)c1", "score": -0.7470788955688477, "best_so_far": 0.09763296693563461}
+{"call": 52729, "smiles": "Cc1cccc(CC(=O)N2CCCC[C@@H]2c2ccc(F)c(F)c2)c1", "score": -0.8534122705459595, "best_so_far": 0.09763296693563461}
+{"call": 52730, "smiles": "Cc1cccc(CC(=O)N2CCCC[C@@H]2c2ccc(Cl)c(F)c2)c1", "score": -0.6996212005615234, "best_so_far": 0.09763296693563461}
+{"call": 52731, "smiles": "Cc1cccc(CC(=O)N2CCCC[C@@H]2c2ccc(F)c(F)c2)c1", "score": -0.8496901988983154, "best_so_far": 0.09763296693563461}
+{"call": 52732, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9533180594444275, "best_so_far": 0.09763296693563461}
+{"call": 52733, "smiles": "Nc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3219465017318726, "best_so_far": 0.09763296693563461}
+{"call": 52734, "smiles": "CC1CN(Oc2cccc(Cl)c2)CCO1", "score": -1.7006117105484009, "best_so_far": 0.09763296693563461}
+{"call": 52735, "smiles": "Nc1ccc(-c2ccccc2)c(NCc2ccc(Cl)cc2)c1", "score": -1.1140801906585693, "best_so_far": 0.09763296693563461}
+{"call": 52736, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0333706140518188, "best_so_far": 0.09763296693563461}
+{"call": 52737, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "score": -0.9863330721855164, "best_so_far": 0.09763296693563461}
+{"call": 52738, "smiles": "CCCC[NH+]1CCC(CNC(=O)c2cccnc2)CC1", "score": -1.5886741876602173, "best_so_far": 0.09763296693563461}
+{"call": 52739, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)[C@@H]2CCN(c3ccccc3)C2=O)C1", "score": -1.134670376777649, "best_so_far": 0.09763296693563461}
+{"call": 52740, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCCN(c2ccccc2)C1", "score": -0.9979730844497681, "best_so_far": 0.09763296693563461}
+{"call": 52741, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.1868096590042114, "best_so_far": 0.09763296693563461}
+{"call": 52742, "smiles": "c1ccc(-c2cc(CNC3CCCCC3)c3ccccc3n2)cc1", "score": -1.0390715599060059, "best_so_far": 0.09763296693563461}
+{"call": 52743, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.161881685256958, "best_so_far": 0.09763296693563461}
+{"call": 52744, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.204839825630188, "best_so_far": 0.09763296693563461}
+{"call": 52745, "smiles": "[NH3+][C@@H]1CCCC[C@H]1CNC(=O)Cc1c[nH]c2ccccc12", "score": -1.2285650968551636, "best_so_far": 0.09763296693563461}
+{"call": 52746, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCOC2=O)cc1", "score": -1.5678620338439941, "best_so_far": 0.09763296693563461}
+{"call": 52747, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.0329885482788086, "best_so_far": 0.09763296693563461}
+{"call": 52748, "smiles": "Fc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "score": -1.2083107233047485, "best_so_far": 0.09763296693563461}
+{"call": 52749, "smiles": "O=C(C[NH+]1CCCCC1)Nc1cccc(N2CCCC2=O)c1", "score": -1.4707890748977661, "best_so_far": 0.09763296693563461}
+{"call": 52750, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1928329467773438, "best_so_far": 0.09763296693563461}
+{"call": 52751, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)C1CCCc2ccccc21", "score": -0.7726192474365234, "best_so_far": 0.09763296693563461}
+{"call": 52752, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(O)cc3)ccc2[nH]1", "score": -1.068671703338623, "best_so_far": 0.09763296693563461}
+{"call": 52753, "smiles": "O=C(c1ccc(O)cc1)N1CC[NH+](CCc2ccccc2)CC1", "score": -1.467434048652649, "best_so_far": 0.09763296693563461}
+{"call": 52754, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3663545846939087, "best_so_far": 0.09763296693563461}
+{"call": 52755, "smiles": "O=C(CC[NH+]1CCOCC1)Nc1ccc(N2CCSCC2)cc1", "score": -1.4678900241851807, "best_so_far": 0.09763296693563461}
+{"call": 52756, "smiles": "O=C(N[C@H]1C[C@H]2CCC[NH+]2C1)c1ccc(-c2ccccc2)cc1", "score": -1.1989736557006836, "best_so_far": 0.09763296693563461}
+{"call": 52757, "smiles": "CC(C)(O)CC(=O)NCc1ccc(N2CCCCC2)cc1", "score": -1.571862816810608, "best_so_far": 0.09763296693563461}
+{"call": 52758, "smiles": "Cc1ccc(CN2CCC(Oc3ccccc3)C(C)C2)cc1", "score": -1.4976065158843994, "best_so_far": 0.09763296693563461}
+{"call": 52759, "smiles": "O=C(NC1CC[NH+](C2CCCC2)CC1)N1CCc2ccccc21", "score": -1.1625983715057373, "best_so_far": 0.09763296693563461}
+{"call": 52760, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.953778862953186, "best_so_far": 0.09763296693563461}
+{"call": 52761, "smiles": "Cc1ccccc1[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)cc1", "score": -0.8766425848007202, "best_so_far": 0.09763296693563461}
+{"call": 52762, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9724751710891724, "best_so_far": 0.09763296693563461}
+{"call": 52763, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.004278302192688, "best_so_far": 0.09763296693563461}
+{"call": 52764, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1F", "score": -0.9642321467399597, "best_so_far": 0.09763296693563461}
+{"call": 52765, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.223498821258545, "best_so_far": 0.09763296693563461}
+{"call": 52766, "smiles": "CCCCCCCCCCCCC(=O)Nc1ccc(OCCCCC)cc1", "score": -1.5763049125671387, "best_so_far": 0.09763296693563461}
+{"call": 52767, "smiles": "[NH2+]c1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "score": -0.9346371293067932, "best_so_far": 0.09763296693563461}
+{"call": 52768, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(F)cc2o1", "score": -1.0787127017974854, "best_so_far": 0.09763296693563461}
+{"call": 52769, "smiles": "O=C(Nc1ccc(Br)cn1)c1ccc(N2CCCC2=O)cc1", "score": -0.9528575539588928, "best_so_far": 0.09763296693563461}
+{"call": 52770, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.1177759170532227, "best_so_far": 0.09763296693563461}
+{"call": 52771, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9672526121139526, "best_so_far": 0.09763296693563461}
+{"call": 52772, "smiles": "CC1(O)CN(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)C1", "score": -1.5136712789535522, "best_so_far": 0.09763296693563461}
+{"call": 52773, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1027683019638062, "best_so_far": 0.09763296693563461}
+{"call": 52774, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CCc3ccccc3)CC2)nc1", "score": -1.3096294403076172, "best_so_far": 0.09763296693563461}
+{"call": 52775, "smiles": "Nc1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)c(F)c1", "score": -1.0192793607711792, "best_so_far": 0.09763296693563461}
+{"call": 52776, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(O)cc1", "score": -1.4025026559829712, "best_so_far": 0.09763296693563461}
+{"call": 52777, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.225547432899475, "best_so_far": 0.09763296693563461}
+{"call": 52778, "smiles": "Cc1c(C(=O)Nc2ccccc2F)cnn1-c1ccc(F)cc1", "score": -0.7108765244483948, "best_so_far": 0.09763296693563461}
+{"call": 52779, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0949878692626953, "best_so_far": 0.09763296693563461}
+{"call": 52780, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(N)cc2)cc1", "score": -1.5581717491149902, "best_so_far": 0.09763296693563461}
+{"call": 52781, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0113152265548706, "best_so_far": 0.09763296693563461}
+{"call": 52782, "smiles": "C[C@@H]1CCCC[NH+]1[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1", "score": -1.0014663934707642, "best_so_far": 0.09763296693563461}
+{"call": 52783, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -0.9813265800476074, "best_so_far": 0.09763296693563461}
+{"call": 52784, "smiles": "O=C(C1CCN(c2ccc(Cl)cc2)CC1)N1CCC2(CCCCC2)CC1", "score": -0.8207442760467529, "best_so_far": 0.09763296693563461}
+{"call": 52785, "smiles": "Cc1ccc(N2C[C@H](NC(=O)c3ccccc3)CC2=O)cc1", "score": -1.2870944738388062, "best_so_far": 0.09763296693563461}
+{"call": 52786, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0300174951553345, "best_so_far": 0.09763296693563461}
+{"call": 52787, "smiles": "C[NH+]1CCN(c2ccc(C(=O)N3CCC4(CCOCC4)CC3)cc2)CC1", "score": -1.0956114530563354, "best_so_far": 0.09763296693563461}
+{"call": 52788, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c(O)c1", "score": -1.149340271949768, "best_so_far": 0.09763296693563461}
+{"call": 52789, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.9873491525650024, "best_so_far": 0.09763296693563461}
+{"call": 52790, "smiles": "O=C(Nc1ccc(Cl)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.8863301873207092, "best_so_far": 0.09763296693563461}
+{"call": 52791, "smiles": "O=C(Nc1cccc(F)c1F)N1CCC[C@H](c2ccccc2)C1", "score": -0.9458164572715759, "best_so_far": 0.09763296693563461}
+{"call": 52792, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9617685675621033, "best_so_far": 0.09763296693563461}
+{"call": 52793, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)o1", "score": -1.0849581956863403, "best_so_far": 0.09763296693563461}
+{"call": 52794, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)C1", "score": -1.083377480506897, "best_so_far": 0.09763296693563461}
+{"call": 52795, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCC[C@H]3O)CC2)cc1", "score": -1.1388506889343262, "best_so_far": 0.09763296693563461}
+{"call": 52796, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(O)cc2)cc1", "score": -1.1128404140472412, "best_so_far": 0.09763296693563461}
+{"call": 52797, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)s1", "score": -1.0121833086013794, "best_so_far": 0.09763296693563461}
+{"call": 52798, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@@H]3CC[NH2+]C[C@H]3C)cc2)cc1", "score": -1.0574049949645996, "best_so_far": 0.09763296693563461}
+{"call": 52799, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9280835390090942, "best_so_far": 0.09763296693563461}
+{"call": 52800, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CC[NH2+]CC2)C1", "score": -1.1411939859390259, "best_so_far": 0.09763296693563461}
+{"call": 52801, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOc2c(F)cccc21", "score": -0.5101627707481384, "best_so_far": 0.09763296693563461}
+{"call": 52802, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCOCC2)C1", "score": -1.119334101676941, "best_so_far": 0.09763296693563461}
+{"call": 52803, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCOCC2)C1", "score": -1.1204509735107422, "best_so_far": 0.09763296693563461}
+{"call": 52804, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.062039852142334, "best_so_far": 0.09763296693563461}
+{"call": 52805, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1Cl", "score": -0.7955198884010315, "best_so_far": 0.09763296693563461}
+{"call": 52806, "smiles": "C[NH+]1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)nc2)C1", "score": -1.2387117147445679, "best_so_far": 0.09763296693563461}
+{"call": 52807, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8850529789924622, "best_so_far": 0.09763296693563461}
+{"call": 52808, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "score": -0.9769806265830994, "best_so_far": 0.09763296693563461}
+{"call": 52809, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3750743865966797, "best_so_far": 0.09763296693563461}
+{"call": 52810, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.1884479522705078, "best_so_far": 0.09763296693563461}
+{"call": 52811, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "score": -1.2764161825180054, "best_so_far": 0.09763296693563461}
+{"call": 52812, "smiles": "Nc1cc(Br)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.8845494389533997, "best_so_far": 0.09763296693563461}
+{"call": 52813, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H](c2ccccc2)C1", "score": -0.9790145754814148, "best_so_far": 0.09763296693563461}
+{"call": 52814, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1ccc2nc[nH]c2c1", "score": -1.0739694833755493, "best_so_far": 0.09763296693563461}
+{"call": 52815, "smiles": "Cc1cc(Cl)ccc1NC(=O)[C@H]1CCCN(c2ccccc2)C1", "score": -1.073140025138855, "best_so_far": 0.09763296693563461}
+{"call": 52816, "smiles": "Cc1cccc(-c2ccc(C(=O)NC3CCCCCC3)cc2)c1", "score": -1.3116278648376465, "best_so_far": 0.09763296693563461}
+{"call": 52817, "smiles": "O=C(CNC(=O)c1cccc(F)c1)c1ccc(Cl)cc1", "score": -1.227082371711731, "best_so_far": 0.09763296693563461}
+{"call": 52818, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2)cn1", "score": -0.8194958567619324, "best_so_far": 0.09763296693563461}
+{"call": 52819, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.069335699081421, "best_so_far": 0.09763296693563461}
+{"call": 52820, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(O)cc2)C1", "score": -1.0467299222946167, "best_so_far": 0.09763296693563461}
+{"call": 52821, "smiles": "CC(C)(O)CN1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.4579604864120483, "best_so_far": 0.09763296693563461}
+{"call": 52822, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9564210176467896, "best_so_far": 0.09763296693563461}
+{"call": 52823, "smiles": "C[C@@H]1CSCC[C@H]1NC(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.7696999907493591, "best_so_far": 0.09763296693563461}
+{"call": 52824, "smiles": "CC1CCN(C(=O)NC[C@H](O)Cc2cccc(Br)c2)CC1", "score": -1.3923810720443726, "best_so_far": 0.09763296693563461}
+{"call": 52825, "smiles": "Cc1ccc(C(=O)NC2CN(c3cccc(F)c3)C2)cn1", "score": -1.0727230310440063, "best_so_far": 0.09763296693563461}
+{"call": 52826, "smiles": "C[C@@H]1CCCN(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)C1", "score": -1.4001961946487427, "best_so_far": 0.09763296693563461}
+{"call": 52827, "smiles": "O=C(NC[C@@H](O)Cc1cccc(F)c1)c1ccc(F)cc1", "score": -1.3753662109375, "best_so_far": 0.09763296693563461}
+{"call": 52828, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCCOC12CCCCC2", "score": -0.9970971345901489, "best_so_far": 0.09763296693563461}
+{"call": 52829, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCCc2ccc(Cl)cc21", "score": -0.47420692443847656, "best_so_far": 0.09763296693563461}
+{"call": 52830, "smiles": "CN1CCN(C(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccccc21", "score": -0.5044346451759338, "best_so_far": 0.09763296693563461}
+{"call": 52831, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCCc2cc(F)ccc21", "score": -0.5458811521530151, "best_so_far": 0.09763296693563461}
+{"call": 52832, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1574957370758057, "best_so_far": 0.09763296693563461}
+{"call": 52833, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9537641406059265, "best_so_far": 0.09763296693563461}
+{"call": 52834, "smiles": "O=C(NC1CCCCCC1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.150194525718689, "best_so_far": 0.09763296693563461}
+{"call": 52835, "smiles": "Cc1cncnc1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.922296404838562, "best_so_far": 0.09763296693563461}
+{"call": 52836, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -0.8964484333992004, "best_so_far": 0.09763296693563461}
+{"call": 52837, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@H]1CCC[C@H](c2ccccc2)C1", "score": -0.9239749312400818, "best_so_far": 0.09763296693563461}
+{"call": 52838, "smiles": "Nc1cc(F)ccc1C(=O)N[C@H]1CCC[C@@H](c2ccccc2)C1", "score": -0.9580771327018738, "best_so_far": 0.09763296693563461}
+{"call": 52839, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9169231653213501, "best_so_far": 0.09763296693563461}
+{"call": 52840, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3C)C2)cn1", "score": -0.9665752053260803, "best_so_far": 0.09763296693563461}
+{"call": 52841, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)cn1", "score": -0.8547610640525818, "best_so_far": 0.09763296693563461}
+{"call": 52842, "smiles": "Nc1cccc(C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)c1", "score": -0.9013488292694092, "best_so_far": 0.09763296693563461}
+{"call": 52843, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)cn1", "score": -0.9223437309265137, "best_so_far": 0.09763296693563461}
+{"call": 52844, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCC[C@@H](c2ccccc2)C1", "score": -0.8757422566413879, "best_so_far": 0.09763296693563461}
+{"call": 52845, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.8829671740531921, "best_so_far": 0.09763296693563461}
+{"call": 52846, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.0385061502456665, "best_so_far": 0.09763296693563461}
+{"call": 52847, "smiles": "O=C(Nc1ccc(Cl)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -0.9090452194213867, "best_so_far": 0.09763296693563461}
+{"call": 52848, "smiles": "Nc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9850051999092102, "best_so_far": 0.09763296693563461}
+{"call": 52849, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.8988338708877563, "best_so_far": 0.09763296693563461}
+{"call": 52850, "smiles": "O=C(Nc1ccc(Cl)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.8956847190856934, "best_so_far": 0.09763296693563461}
+{"call": 52851, "smiles": "O=C(Nc1ccc(Br)cc1O)N1CCCC[C@H]1c1ccccc1", "score": -0.9431254267692566, "best_so_far": 0.09763296693563461}
+{"call": 52852, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0122114419937134, "best_so_far": 0.09763296693563461}
+{"call": 52853, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.043966293334961, "best_so_far": 0.09763296693563461}
+{"call": 52854, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9725322723388672, "best_so_far": 0.09763296693563461}
+{"call": 52855, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617166519165039, "best_so_far": 0.09763296693563461}
+{"call": 52856, "smiles": "C[NH+]1CCC(NC(=O)N2CCC[C@H](c3ccc(F)cc3)C2)CC1", "score": -1.0129222869873047, "best_so_far": 0.09763296693563461}
+{"call": 52857, "smiles": "O=C(Nc1ncccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8190969228744507, "best_so_far": 0.09763296693563461}
+{"call": 52858, "smiles": "O=C(Nc1ncccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.932847797870636, "best_so_far": 0.09763296693563461}
+{"call": 52859, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9726121425628662, "best_so_far": 0.09763296693563461}
+{"call": 52860, "smiles": "O=C(CNC(=O)c1ccc(I)cc1)c1ccc(O)cc1", "score": -1.2891497611999512, "best_so_far": 0.09763296693563461}
+{"call": 52861, "smiles": "Cc1ccc(Cc2noc(Cc3ccc(Cl)cc3)n2)c(F)c1", "score": -0.8565243482589722, "best_so_far": 0.09763296693563461}
+{"call": 52862, "smiles": "C[NH+]1CCN(c2ccc(OCc3ccc(F)cc3)cc2)CC1", "score": -1.3423882722854614, "best_so_far": 0.09763296693563461}
+{"call": 52863, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[NH2+]C[C@@H]3C)cn2)cc1", "score": -0.9728364944458008, "best_so_far": 0.09763296693563461}
+{"call": 52864, "smiles": "[NH3+][C@@H]1CCC[C@H](NC(=O)c2ccc(-c3ccccc3Cl)cc2)C1", "score": -0.9505671262741089, "best_so_far": 0.09763296693563461}
+{"call": 52865, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.277708888053894, "best_so_far": 0.09763296693563461}
+{"call": 52866, "smiles": "Cc1ccc(C(=O)NCc2ccc3nc(C)[nH]c3c2)cn1", "score": -0.910461962223053, "best_so_far": 0.09763296693563461}
+{"call": 52867, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1482088565826416, "best_so_far": 0.09763296693563461}
+{"call": 52868, "smiles": "Nc1ccc(C[C@@H](O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.3921949863433838, "best_so_far": 0.09763296693563461}
+{"call": 52869, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)no1", "score": -1.220119595527649, "best_so_far": 0.09763296693563461}
+{"call": 52870, "smiles": "Nc1cnccc1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9796060919761658, "best_so_far": 0.09763296693563461}
+{"call": 52871, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCOC[C@@H]1c1ccccc1", "score": -1.1456201076507568, "best_so_far": 0.09763296693563461}
+{"call": 52872, "smiles": "C[C@@H]1CN(C(=O)Nc2cccc(-c3ccccc3)c2)[C@H](C)CS1", "score": -1.0365370512008667, "best_so_far": 0.09763296693563461}
+{"call": 52873, "smiles": "Cc1oc(-c2cccc(Br)c2)nc1NC(=O)c1ccccc1F", "score": -0.7250767350196838, "best_so_far": 0.09763296693563461}
+{"call": 52874, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -1.1021660566329956, "best_so_far": 0.09763296693563461}
+{"call": 52875, "smiles": "O=C(NCCc1ccc(Br)cc1)c1ccc2c(c1)CCN2", "score": -1.0755857229232788, "best_so_far": 0.09763296693563461}
+{"call": 52876, "smiles": "Fc1ccc(Nc2ccc(C[NH+]3CCOCC3)cc2)cc1F", "score": -1.1748729944229126, "best_so_far": 0.09763296693563461}
+{"call": 52877, "smiles": "COc1ccc([C@@H]2CCCN2C(=O)c2ccc(Cl)cc2F)cc1", "score": -0.8480315208435059, "best_so_far": 0.09763296693563461}
+{"call": 52878, "smiles": "[NH3+][C@@H]1CN(C(=O)c2ccc3c(c2)CCO3)C[C@@H]1c1ccc(F)cc1", "score": -0.7114339470863342, "best_so_far": 0.09763296693563461}
+{"call": 52879, "smiles": "O=C(Nc1ccc(F)cc1)N1CCCC[C@H]1c1ccccc1F", "score": -0.9513411521911621, "best_so_far": 0.09763296693563461}
+{"call": 52880, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.9735218286514282, "best_so_far": 0.09763296693563461}
+{"call": 52881, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCCCC2)cc1", "score": -1.2733452320098877, "best_so_far": 0.09763296693563461}
+{"call": 52882, "smiles": "Cc1cc(-c2ccc(C(C)C)cc2)n(Cc2ccccc2)n1", "score": -1.0533360242843628, "best_so_far": 0.09763296693563461}
+{"call": 52883, "smiles": "O=C(C(O)=Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1", "score": -1.071663498878479, "best_so_far": 0.09763296693563461}
+{"call": 52884, "smiles": "COc1cccc(NC(=O)Cc2cc3ccccc3nc2O)c1", "score": -1.1835602521896362, "best_so_far": 0.09763296693563461}
+{"call": 52885, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9627939462661743, "best_so_far": 0.09763296693563461}
+{"call": 52886, "smiles": "Cc1ccc(-c2nc(COc3ccccc3Cl)oc2C)cc1", "score": -1.1373915672302246, "best_so_far": 0.09763296693563461}
+{"call": 52887, "smiles": "Nc1cccc(C(=O)N[C@H]2C[C@H](c3cccc(F)c3)C2)c1", "score": -1.241346836090088, "best_so_far": 0.09763296693563461}
+{"call": 52888, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0026544332504272, "best_so_far": 0.09763296693563461}
+{"call": 52889, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Br)cc3o2)cn1", "score": -0.9775775671005249, "best_so_far": 0.09763296693563461}
+{"call": 52890, "smiles": "C[C@@H]1CCCCN1c1nc2ccc(OCc3ccccc3)cc2[nH]1", "score": -0.9794456958770752, "best_so_far": 0.09763296693563461}
+{"call": 52891, "smiles": "CC(Cc1ccccc1)N=C(O)CNC(=O)c1ccccc1", "score": -1.533761739730835, "best_so_far": 0.09763296693563461}
+{"call": 52892, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "score": -1.2434862852096558, "best_so_far": 0.09763296693563461}
+{"call": 52893, "smiles": "Cc1cc(C(=O)N2CC[C@@H](c3ccccc3)C(C)(C)C2)ccc1F", "score": -0.7735859155654907, "best_so_far": 0.09763296693563461}
+{"call": 52894, "smiles": "O=C(c1ccc(O)c(O)c1)N1CCc2ncc(-c3ccccc3)nc2C1", "score": -0.47101593017578125, "best_so_far": 0.09763296693563461}
+{"call": 52895, "smiles": "O=C([O-])c1cccc(C(=O)N2CC[C@H](c3ccccc3)C2)c1", "score": -1.204116702079773, "best_so_far": 0.09763296693563461}
+{"call": 52896, "smiles": "Cc1ccc(NC(=O)[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.1163380146026611, "best_so_far": 0.09763296693563461}
+{"call": 52897, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.330823540687561, "best_so_far": 0.09763296693563461}
+{"call": 52898, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0216681957244873, "best_so_far": 0.09763296693563461}
+{"call": 52899, "smiles": "CC(C)(C)C(=O)Nc1ccc(OCC(=O)O)cc1", "score": -1.6369601488113403, "best_so_far": 0.09763296693563461}
+{"call": 52900, "smiles": "COc1ccc(C(=O)N2CCCC2c2ccc(F)cc2F)cc1", "score": -0.8141118884086609, "best_so_far": 0.09763296693563461}
+{"call": 52901, "smiles": "COc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1Cl", "score": -0.7453458905220032, "best_so_far": 0.09763296693563461}
+{"call": 52902, "smiles": "COc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1C", "score": -0.8851988911628723, "best_so_far": 0.09763296693563461}
+{"call": 52903, "smiles": "COc1ccc(C)c(C(=O)N2CCC[C@@H]2c2ccc(C)cc2)c1", "score": -0.9504196643829346, "best_so_far": 0.09763296693563461}
+{"call": 52904, "smiles": "O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)OCO2", "score": -1.326309323310852, "best_so_far": 0.09763296693563461}
+{"call": 52905, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "score": -0.7820430397987366, "best_so_far": 0.09763296693563461}
+{"call": 52906, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(O)cc1", "score": -1.400978922843933, "best_so_far": 0.09763296693563461}
+{"call": 52907, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4452428817749023, "best_so_far": 0.09763296693563461}
+{"call": 52908, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2o1", "score": -1.0855729579925537, "best_so_far": 0.09763296693563461}
+{"call": 52909, "smiles": "C[NH+]1CCC2(CCN(C(=O)NCc3ccccc3)CC2)C1", "score": -1.5599017143249512, "best_so_far": 0.09763296693563461}
+{"call": 52910, "smiles": "Cc1cc2cc(C(=O)NCc3ccc(Br)cc3)ccc2[nH]1", "score": -1.0105735063552856, "best_so_far": 0.09763296693563461}
+{"call": 52911, "smiles": "Cc1cc(CNC(=O)N2CC[NH+]3CCC[C@@H]3C2)ccc1Br", "score": -0.9822880625724792, "best_so_far": 0.09763296693563461}
+{"call": 52912, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "score": -0.9815913438796997, "best_so_far": 0.09763296693563461}
+{"call": 52913, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ncccc3Br)cc2)CC1", "score": -0.7869027256965637, "best_so_far": 0.09763296693563461}
+{"call": 52914, "smiles": "O=C(Nc1ccc(-c2ccccc2Cl)cc1)c1ccc(I)cc1", "score": -0.8542886972427368, "best_so_far": 0.09763296693563461}
+{"call": 52915, "smiles": "Cc1cc(NC(=O)c2ccc(C(=O)O)cc2)ccc1Cl", "score": -1.1325106620788574, "best_so_far": 0.09763296693563461}
+{"call": 52916, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Cl)c1", "score": -1.0662189722061157, "best_so_far": 0.09763296693563461}
+{"call": 52917, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCCC2)C1)c1ccc2[nH]ccc2c1", "score": -1.094465970993042, "best_so_far": 0.09763296693563461}
+{"call": 52918, "smiles": "C[NH+]1CCC2(CCCN(C(=O)c3ccc(N4CCCCC4)cc3)C2)CC1", "score": -1.03850257396698, "best_so_far": 0.09763296693563461}
+{"call": 52919, "smiles": "COc1cccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c1", "score": -1.0582249164581299, "best_so_far": 0.09763296693563461}
+{"call": 52920, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(O)cc1", "score": -1.5313574075698853, "best_so_far": 0.09763296693563461}
+{"call": 52921, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.7184090614318848, "best_so_far": 0.09763296693563461}
+{"call": 52922, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589176177978516, "best_so_far": 0.09763296693563461}
+{"call": 52923, "smiles": "Cn1cc(CC(=O)N[C@@H]2CCC[C@H]2c2ccccc2)cn1", "score": -1.3878583908081055, "best_so_far": 0.09763296693563461}
+{"call": 52924, "smiles": "Cc1ccc(C(=O)N2CC[NH+]3CCN(c4ccccc4)C[C@@H]3C2)cc1F", "score": -0.6322432160377502, "best_so_far": 0.09763296693563461}
+{"call": 52925, "smiles": "CC1(C)CN(C(=O)c2ccc(F)c(Cl)c2)C[C@@H](c2ccccc2)O1", "score": -0.8528293371200562, "best_so_far": 0.09763296693563461}
+{"call": 52926, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccccc3)C(C)(C)C2)cc1F", "score": -0.8030394315719604, "best_so_far": 0.09763296693563461}
+{"call": 52927, "smiles": "C[C@]1(c2ccccc2)CN(C(=O)c2ccc(F)c(F)c2)CC[C@H]1[NH3+]", "score": -0.7206003069877625, "best_so_far": 0.09763296693563461}
+{"call": 52928, "smiles": "CC(C)[NH+]1CCN(C(=O)N2CCC[C@H]2c2ccc(F)cc2)CC1", "score": -0.900911808013916, "best_so_far": 0.09763296693563461}
+{"call": 52929, "smiles": "COc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)c(F)c1", "score": -0.9182429909706116, "best_so_far": 0.09763296693563461}
+{"call": 52930, "smiles": "COc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)c(C)c1", "score": -0.8779476284980774, "best_so_far": 0.09763296693563461}
+{"call": 52931, "smiles": "CC(C)[NH+]1CCN(C(=O)c2conc2-c2ccc(Cl)cc2)CC1", "score": -0.7623019218444824, "best_so_far": 0.09763296693563461}
+{"call": 52932, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)[C@H](C)C2)cc1F", "score": -0.57248455286026, "best_so_far": 0.09763296693563461}
+{"call": 52933, "smiles": "Nc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)cc1F", "score": -0.8577689528465271, "best_so_far": 0.09763296693563461}
+{"call": 52934, "smiles": "Cc1cc(C(=O)N2CCN(c3ccccc3)C(C)(C)C2)ccc1F", "score": -0.7897645831108093, "best_so_far": 0.09763296693563461}
+{"call": 52935, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC2(CCN2c2ccccc2)C1", "score": -0.8366172313690186, "best_so_far": 0.09763296693563461}
+{"call": 52936, "smiles": "O=C(NC1(c2ccc(F)cc2)CC[NH2+]CC1)c1ccccc1F", "score": -1.0838395357131958, "best_so_far": 0.09763296693563461}
+{"call": 52937, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(Cl)cc2)cc1", "score": -1.3126250505447388, "best_so_far": 0.09763296693563461}
+{"call": 52938, "smiles": "O=C(c1ccc(F)cc1)N1Cc2ccccc2CC1c1ccc(Cl)cc1", "score": -0.5453614592552185, "best_so_far": 0.09763296693563461}
+{"call": 52939, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)o1", "score": -1.2907133102416992, "best_so_far": 0.09763296693563461}
+{"call": 52940, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1", "score": -1.0905137062072754, "best_so_far": 0.09763296693563461}
+{"call": 52941, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCNC2=O)cc1", "score": -1.1291910409927368, "best_so_far": 0.09763296693563461}
+{"call": 52942, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0292370319366455, "best_so_far": 0.09763296693563461}
+{"call": 52943, "smiles": "O=C1C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)CCN1", "score": -1.3580236434936523, "best_so_far": 0.09763296693563461}
+{"call": 52944, "smiles": "CCOc1ccc(CNc2ccc(O)cc2C)cc1", "score": -1.624750018119812, "best_so_far": 0.09763296693563461}
+{"call": 52945, "smiles": "COc1ccc(CNCc2ccc(Br)cc2F)cc1", "score": -1.393262505531311, "best_so_far": 0.09763296693563461}
+{"call": 52946, "smiles": "COc1ccc(CNCc2ccc(Cl)cc2Cl)cc1", "score": -1.2252649068832397, "best_so_far": 0.09763296693563461}
+{"call": 52947, "smiles": "COc1ccc(CNCc2ccc(Cl)cc2C)cc1", "score": -1.5479278564453125, "best_so_far": 0.09763296693563461}
+{"call": 52948, "smiles": "Cc1cccnc1-c1ccc(NC(=O)[C@H]2CCC[NH+](C)C2)cc1", "score": -1.0304820537567139, "best_so_far": 0.09763296693563461}
+{"call": 52949, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1942288875579834, "best_so_far": 0.09763296693563461}
+{"call": 52950, "smiles": "O=C(Nc1ccc(-c2ccccc2Cl)cc1)c1ccc(O)cc1", "score": -1.0619560480117798, "best_so_far": 0.09763296693563461}
+{"call": 52951, "smiles": "C[C@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2113667726516724, "best_so_far": 0.09763296693563461}
+{"call": 52952, "smiles": "COc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)c(F)c1", "score": -0.9001980423927307, "best_so_far": 0.09763296693563461}
+{"call": 52953, "smiles": "COc1ccc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1Cl", "score": -0.7813888192176819, "best_so_far": 0.09763296693563461}
+{"call": 52954, "smiles": "CC(C)c1nocc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9062612056732178, "best_so_far": 0.09763296693563461}
+{"call": 52955, "smiles": "CC[NH+]1CCCN(C(=O)[C@@H]2CCCN2c2ccc(F)cc2)CC1", "score": -0.991684079170227, "best_so_far": 0.09763296693563461}
+{"call": 52956, "smiles": "Nc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2c2ccc(F)cc2)cc1", "score": -0.7091089487075806, "best_so_far": 0.09763296693563461}
+{"call": 52957, "smiles": "O=C(c1ccc(F)cc1)N1Cc2ccccc2C[C@@H]1c1ccc(F)cc1", "score": -0.5981600284576416, "best_so_far": 0.09763296693563461}
+{"call": 52958, "smiles": "O=C(c1ccc(F)cc1)N1CC2(CCCC2)[C@@H]1c1ccc(F)cc1", "score": -0.9612646698951721, "best_so_far": 0.09763296693563461}
+{"call": 52959, "smiles": "Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2c2ccc(O)cc2)cc1", "score": -0.7516615986824036, "best_so_far": 0.09763296693563461}
+{"call": 52960, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1cccc(F)c1", "score": -0.5033321380615234, "best_so_far": 0.09763296693563461}
+{"call": 52961, "smiles": "Cc1cc(C(=O)N2CC[C@@H](c3cccc(F)c3)[C@@H](C)C2)ccc1F", "score": -0.6421504616737366, "best_so_far": 0.09763296693563461}
+{"call": 52962, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)[C@@H](C)C2)ccc1F", "score": -0.5627485513687134, "best_so_far": 0.09763296693563461}
+{"call": 52963, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)[C@@H](C)C2)cc1C", "score": -0.6295425891876221, "best_so_far": 0.09763296693563461}
+{"call": 52964, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)c(F)c2)CC[C@H]1c1ccccc1", "score": -0.6347017884254456, "best_so_far": 0.09763296693563461}
+{"call": 52965, "smiles": "Nc1cc(C(=O)N2CCc3nc(-c4ccccc4)ncc3C2)ccc1F", "score": -0.3226677179336548, "best_so_far": 0.09763296693563461}
+{"call": 52966, "smiles": "Cc1cc(C(=O)N2CC[C@@H](c3ccccc3)C(C)(C)C2)ccc1O", "score": -0.8698491454124451, "best_so_far": 0.09763296693563461}
+{"call": 52967, "smiles": "CC1(C)CN(C(=O)c2ccc(F)c(F)c2)CCC1c1ccccc1", "score": -0.7708758115768433, "best_so_far": 0.09763296693563461}
+{"call": 52968, "smiles": "Cc1ccc(C(=O)N2CC[C@H](c3ccccc3)C(C)(C)C2)cc1O", "score": -0.8681021928787231, "best_so_far": 0.09763296693563461}
+{"call": 52969, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCc2nc(-c3ccccc3)ncc2C1", "score": -0.3784099519252777, "best_so_far": 0.09763296693563461}
+{"call": 52970, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCc2cnc(-c3ccccc3)nc2C1", "score": -0.29644542932510376, "best_so_far": 0.09763296693563461}
+{"call": 52971, "smiles": "O=C(c1ccc(O)c(F)c1)N1CCc2nc(-c3ccccc3)ncc2C1", "score": -0.40853285789489746, "best_so_far": 0.09763296693563461}
+{"call": 52972, "smiles": "CC(C)[NH+]1CCN(C(=O)c2csnc2-c2ccc(F)cc2)CC1", "score": -0.7216500639915466, "best_so_far": 0.09763296693563461}
+{"call": 52973, "smiles": "CC(C)[NH+]1CCN(C(=O)c2cn[nH]c2-c2ccc(F)cc2)CC1", "score": -0.7412815690040588, "best_so_far": 0.09763296693563461}
+{"call": 52974, "smiles": "CC(C)[NH+]1CCN(C(=O)c2cn[nH]c2-c2ccc(F)cc2)CC1", "score": -0.7349781394004822, "best_so_far": 0.09763296693563461}
+{"call": 52975, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccoc3C(C)C)CC2)cc1", "score": -0.9737896919250488, "best_so_far": 0.09763296693563461}
+{"call": 52976, "smiles": "COc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1F", "score": -0.8169853687286377, "best_so_far": 0.09763296693563461}
+{"call": 52977, "smiles": "COc1ccc(C(=O)N2CCC[C@@H]2c2ccc(Br)cc2)c(F)c1", "score": -0.8277707695960999, "best_so_far": 0.09763296693563461}
+{"call": 52978, "smiles": "COc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1Cl", "score": -0.7462171912193298, "best_so_far": 0.09763296693563461}
+{"call": 52979, "smiles": "COc1ccc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1C", "score": -0.8208234906196594, "best_so_far": 0.09763296693563461}
+{"call": 52980, "smiles": "O=C(c1ccc(F)c(O)c1)N1CC2(CCN(c3ccccc3)C2)C1", "score": -1.0107812881469727, "best_so_far": 0.09763296693563461}
+{"call": 52981, "smiles": "O=C(c1ccccc1)N1CCCN(C(=O)c2ccc(F)c(Cl)c2)CC1", "score": -0.845746636390686, "best_so_far": 0.09763296693563461}
+{"call": 52982, "smiles": "Cc1ccc(C(=O)N2C[C@@H](c3ccccc3)OC(C)(C)C2)cc1C", "score": -1.072279453277588, "best_so_far": 0.09763296693563461}
+{"call": 52983, "smiles": "O=C(c1ccc(Cl)c(O)c1)N1CCC2(CCN2c2ccccc2)C1", "score": -0.8578368425369263, "best_so_far": 0.09763296693563461}
+{"call": 52984, "smiles": "O=C(c1ccc(F)c(F)c1)N1CCC2(CCN2c2ccccc2)C1", "score": -0.7767369151115417, "best_so_far": 0.09763296693563461}
+{"call": 52985, "smiles": "Cc1cc(C(=O)N2CCc3nc(-c4ccccc4)ccc3C2)ccc1F", "score": -0.4751468002796173, "best_so_far": 0.09763296693563461}
+{"call": 52986, "smiles": "O=C(c1ccc(F)c(Cl)c1)N1CCC2(CCN2c2ccccc2)C1", "score": -0.7422513365745544, "best_so_far": 0.09763296693563461}
+{"call": 52987, "smiles": "Cc1ccc(C(=O)N2CC[NH+]3CCN(c4ccccc4)C[C@H]3C2)cc1F", "score": -0.6201838850975037, "best_so_far": 0.09763296693563461}
+{"call": 52988, "smiles": "Cc1ccc(NC(=O)CCCOc2ccc(F)cc2)cc1", "score": -1.6044343709945679, "best_so_far": 0.09763296693563461}
+{"call": 52989, "smiles": "c1ccc(N2CC[NH+](Cc3nnnn3-c3ccccc3)CC2)cc1", "score": -1.0786139965057373, "best_so_far": 0.09763296693563461}
+{"call": 52990, "smiles": "Nc1cc(NCc2ccc(-c3ccccc3)cc2)ccc1Cl", "score": -1.1440905332565308, "best_so_far": 0.09763296693563461}
+{"call": 52991, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(CC2CCCCC2)CC1", "score": -0.7121181488037109, "best_so_far": 0.09763296693563461}
+{"call": 52992, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.0532976388931274, "best_so_far": 0.09763296693563461}
+{"call": 52993, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)c(Cl)c1", "score": -0.8746461272239685, "best_so_far": 0.09763296693563461}
+{"call": 52994, "smiles": "Cc1nnnn1-c1ccc(NC(=O)c2ccc(F)cc2Br)cc1", "score": -0.49948105216026306, "best_so_far": 0.09763296693563461}
+{"call": 52995, "smiles": "Cc1cc(C(=O)N2CCCC2Cc2ccc(F)cc2)no1", "score": -1.266406774520874, "best_so_far": 0.09763296693563461}
+{"call": 52996, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1798548698425293, "best_so_far": 0.09763296693563461}
+{"call": 52997, "smiles": "Cc1ccc(C(=O)NC[C@H]2C[C@@H]2C2CCOCC2)cc1F", "score": -1.0991840362548828, "best_so_far": 0.09763296693563461}
+{"call": 52998, "smiles": "CC1(O)CCN(Cc2ccc(CN3CCCCC3)cc2)CC1", "score": -1.54594087600708, "best_so_far": 0.09763296693563461}
+{"call": 52999, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9574480652809143, "best_so_far": 0.09763296693563461}
+{"call": 53000, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2895936965942383, "best_so_far": 0.09763296693563461}
+{"call": 53001, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210143089294434, "best_so_far": 0.09763296693563461}
+{"call": 53002, "smiles": "CCc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1", "score": -1.0444247722625732, "best_so_far": 0.09763296693563461}
+{"call": 53003, "smiles": "O=C(c1ccccc1)N1CCO[C@]2(CCCN(c3ccc(F)cc3)C2)C1", "score": -1.2971869707107544, "best_so_far": 0.09763296693563461}
+{"call": 53004, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1c[nH]c2ncccc12", "score": -1.1639811992645264, "best_so_far": 0.09763296693563461}
+{"call": 53005, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.012381911277771, "best_so_far": 0.09763296693563461}
+{"call": 53006, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)[NH2+][C@H](C)C2)cc1", "score": -1.2017940282821655, "best_so_far": 0.09763296693563461}
+{"call": 53007, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2810097932815552, "best_so_far": 0.09763296693563461}
+{"call": 53008, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1", "score": -1.2411162853240967, "best_so_far": 0.09763296693563461}
+{"call": 53009, "smiles": "CC(C)(C(=O)NCc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2182753086090088, "best_so_far": 0.09763296693563461}
+{"call": 53010, "smiles": "O=C(Nc1ccccn1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8854466676712036, "best_so_far": 0.09763296693563461}
+{"call": 53011, "smiles": "CC1CC(C)CN(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -0.8007800579071045, "best_so_far": 0.09763296693563461}
+{"call": 53012, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.0464766025543213, "best_so_far": 0.09763296693563461}
+{"call": 53013, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1", "score": -1.168744683265686, "best_so_far": 0.09763296693563461}
+{"call": 53014, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3)on2)n[nH]1", "score": -1.1074639558792114, "best_so_far": 0.09763296693563461}
+{"call": 53015, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4349232912063599, "best_so_far": 0.09763296693563461}
+{"call": 53016, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCN=C(O)C1", "score": -1.359326958656311, "best_so_far": 0.09763296693563461}
+{"call": 53017, "smiles": "O=C(c1ccc(Cl)nc1)N1CCN(CCc2ccccc2)CC1", "score": -1.136259913444519, "best_so_far": 0.09763296693563461}
+{"call": 53018, "smiles": "C[NH+]1CCN(CC(=O)Nc2cc(-c3ccccc3Cl)[nH]n2)CC1", "score": -0.8639937043190002, "best_so_far": 0.09763296693563461}
+{"call": 53019, "smiles": "O=C(NC1CC12CCCCC2)c1ccc(-c2ccccc2)cc1", "score": -1.3627299070358276, "best_so_far": 0.09763296693563461}
+{"call": 53020, "smiles": "COc1ccc(CNC(=O)c2cc(Br)co2)cc1", "score": -1.5165421962738037, "best_so_far": 0.09763296693563461}
+{"call": 53021, "smiles": "CS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CCCCC3)cc2)C1", "score": -1.0851118564605713, "best_so_far": 0.09763296693563461}
+{"call": 53022, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2356748580932617, "best_so_far": 0.09763296693563461}
+{"call": 53023, "smiles": "Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1N", "score": -1.3313660621643066, "best_so_far": 0.09763296693563461}
+{"call": 53024, "smiles": "O=C(C1CCCCC1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "score": -0.7331821918487549, "best_so_far": 0.09763296693563461}
+{"call": 53025, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c(N)c1", "score": -1.015709400177002, "best_so_far": 0.09763296693563461}
+{"call": 53026, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.9930756092071533, "best_so_far": 0.09763296693563461}
+{"call": 53027, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc3c(c2)OCO3)CC1", "score": -1.2070696353912354, "best_so_far": 0.09763296693563461}
+{"call": 53028, "smiles": "O=C(C[NH+]1CCc2[nH]ncc2C1)NCc1ccc(Cl)cc1", "score": -1.1220598220825195, "best_so_far": 0.09763296693563461}
+{"call": 53029, "smiles": "CC(=O)c1ccc(NC(=O)Cc2ccc(O)cc2)cc1", "score": -1.5547796487808228, "best_so_far": 0.09763296693563461}
+{"call": 53030, "smiles": "C[C@@H]1CCCC[NH+]1CC(=O)Nc1ccc(C(F)(F)F)cc1", "score": -1.0681253671646118, "best_so_far": 0.09763296693563461}
+{"call": 53031, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1O", "score": -1.4616550207138062, "best_so_far": 0.09763296693563461}
+{"call": 53032, "smiles": "CC(C)C(=O)N1CCN(C(=O)COc2ccccc2Cl)CC1", "score": -1.033475399017334, "best_so_far": 0.09763296693563461}
+{"call": 53033, "smiles": "Cc1nnc(N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)s1", "score": -0.7100546956062317, "best_so_far": 0.09763296693563461}
+{"call": 53034, "smiles": "Cc1ccccc1OCC(=O)Nc1ccc(C(N)=NO)cc1", "score": -1.3998944759368896, "best_so_far": 0.09763296693563461}
+{"call": 53035, "smiles": "Cc1ccccc1-n1ccc(NC(=O)C[NH+]2CCC(C)CC2)n1", "score": -1.118631362915039, "best_so_far": 0.09763296693563461}
+{"call": 53036, "smiles": "C[C@@H]1C[NH2+]CCN1c1ccc(NC(=O)Cc2ccccn2)cc1", "score": -1.2215875387191772, "best_so_far": 0.09763296693563461}
+{"call": 53037, "smiles": "O=C(Nc1cc(Cl)ccc1O)c1ccc(-c2ccccn2)cc1", "score": -0.9657008647918701, "best_so_far": 0.09763296693563461}
+{"call": 53038, "smiles": "O=C(NCc1ccccn1)[C@H](c1ccccc1)C(F)(F)F", "score": -1.2456103563308716, "best_so_far": 0.09763296693563461}
+{"call": 53039, "smiles": "O=C1C(CNc2ccccn2)C(=O)N1c1ccccc1", "score": -1.4224528074264526, "best_so_far": 0.09763296693563461}
+{"call": 53040, "smiles": "Nc1ccc(NC(=O)CCOc2ccc(F)c(F)c2)cc1", "score": -1.4031908512115479, "best_so_far": 0.09763296693563461}
+{"call": 53041, "smiles": "O=C(COc1ccc(Cl)c(Cl)c1)N[C@@H]1CC12CCCCC2", "score": -1.025765061378479, "best_so_far": 0.09763296693563461}
+{"call": 53042, "smiles": "Cc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1", "score": -1.5246516466140747, "best_so_far": 0.09763296693563461}
+{"call": 53043, "smiles": "O=C(NCCc1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1", "score": -0.6709042191505432, "best_so_far": 0.09763296693563461}
+{"call": 53044, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9553009271621704, "best_so_far": 0.09763296693563461}
+{"call": 53045, "smiles": "O=C(c1ccc(F)nc1)N1CCC(Oc2ccccc2F)CC1", "score": -0.9769803881645203, "best_so_far": 0.09763296693563461}
+{"call": 53046, "smiles": "Cc1ccccc1N1CCC[C@@H](C(=O)Nc2ccc(Cl)cc2)C1", "score": -0.97806316614151, "best_so_far": 0.09763296693563461}
+{"call": 53047, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874209761619568, "best_so_far": 0.09763296693563461}
+{"call": 53048, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1467177867889404, "best_so_far": 0.09763296693563461}
+{"call": 53049, "smiles": "Cc1cc(C(=O)N2CC[C@@H](Cc3ccc(Br)cc3)C2)n[nH]1", "score": -0.9918233752250671, "best_so_far": 0.09763296693563461}
+{"call": 53050, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "score": -1.0698943138122559, "best_so_far": 0.09763296693563461}
+{"call": 53051, "smiles": "Cc1ccc(CC(=O)NCc2nc3ccccc3s2)cc1", "score": -1.1360286474227905, "best_so_far": 0.09763296693563461}
+{"call": 53052, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2F)cc1", "score": -0.8376645445823669, "best_so_far": 0.09763296693563461}
+{"call": 53053, "smiles": "O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)OCO2", "score": -1.0254322290420532, "best_so_far": 0.09763296693563461}
+{"call": 53054, "smiles": "O=C(NCc1ccc(Cl)cc1F)c1ccc2c(c1)CCO2", "score": -0.9023737907409668, "best_so_far": 0.09763296693563461}
+{"call": 53055, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(Cl)c1", "score": -0.9702607989311218, "best_so_far": 0.09763296693563461}
+{"call": 53056, "smiles": "Cc1nc(C2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)no1", "score": -0.9167219996452332, "best_so_far": 0.09763296693563461}
+{"call": 53057, "smiles": "Cc1cc(CC(=O)N[C@H]2CCC[C@H](c3ccccc3F)C2)no1", "score": -1.0371143817901611, "best_so_far": 0.09763296693563461}
+{"call": 53058, "smiles": "Cc1nc(CC(=O)NC2CCN(c3ccccc3C)CC2)cs1", "score": -0.922132670879364, "best_so_far": 0.09763296693563461}
+{"call": 53059, "smiles": "Cc1nc(NC(=O)C[NH+]2CCN(c3ccccc3F)CC2)cs1", "score": -0.8879280090332031, "best_so_far": 0.09763296693563461}
+{"call": 53060, "smiles": "O=C(CN1CCCC1=O)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.5230045318603516, "best_so_far": 0.09763296693563461}
+{"call": 53061, "smiles": "O=C(C(O)=Nc1ccc(O)cc1)N1CCN(CC2CCCCC2)CC1", "score": -1.1675840616226196, "best_so_far": 0.09763296693563461}
+{"call": 53062, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.8395681977272034, "best_so_far": 0.09763296693563461}
+{"call": 53063, "smiles": "O=C(c1ccc(=O)[nH]n1)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.1590280532836914, "best_so_far": 0.09763296693563461}
+{"call": 53064, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.173582673072815, "best_so_far": 0.09763296693563461}
+{"call": 53065, "smiles": "O=C(Nc1ccccc1O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0588387250900269, "best_so_far": 0.09763296693563461}
+{"call": 53066, "smiles": "Cc1ncncc1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9085108041763306, "best_so_far": 0.09763296693563461}
+{"call": 53067, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.8284363746643066, "best_so_far": 0.09763296693563461}
+{"call": 53068, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccn3)CC2)c(F)c1", "score": -0.8824756741523743, "best_so_far": 0.09763296693563461}
+{"call": 53069, "smiles": "O=C(NCc1ccc(Cl)nc1)Nc1ccccn1", "score": -1.5508644580841064, "best_so_far": 0.09763296693563461}
+{"call": 53070, "smiles": "Nc1cc(Cl)ccc1C(=O)Nc1ccc(-c2ccccn2)cc1", "score": -0.8983846306800842, "best_so_far": 0.09763296693563461}
+{"call": 53071, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccn2)cc1", "score": -0.9276259541511536, "best_so_far": 0.09763296693563461}
+{"call": 53072, "smiles": "C[NH+]1CCN(C(=O)C2CCN(Cc3ccccc3Cl)CC2)CC1", "score": -1.0457148551940918, "best_so_far": 0.09763296693563461}
+{"call": 53073, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3C)CC2)cc1", "score": -1.216495394706726, "best_so_far": 0.09763296693563461}
+{"call": 53074, "smiles": "Cc1ccccc1OC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1441295146942139, "best_so_far": 0.09763296693563461}
+{"call": 53075, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "score": -1.1011443138122559, "best_so_far": 0.09763296693563461}
+{"call": 53076, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8914393782615662, "best_so_far": 0.09763296693563461}
+{"call": 53077, "smiles": "Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.00832998752594, "best_so_far": 0.09763296693563461}
+{"call": 53078, "smiles": "Cc1cccnc1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.885857105255127, "best_so_far": 0.09763296693563461}
+{"call": 53079, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9496612548828125, "best_so_far": 0.09763296693563461}
+{"call": 53080, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "score": -1.0976752042770386, "best_so_far": 0.09763296693563461}
+{"call": 53081, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9549415707588196, "best_so_far": 0.09763296693563461}
+{"call": 53082, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -1.0361135005950928, "best_so_far": 0.09763296693563461}
+{"call": 53083, "smiles": "O=C(N[C@H]1CCCOC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -1.0243903398513794, "best_so_far": 0.09763296693563461}
+{"call": 53084, "smiles": "Cc1cnccc1C(=O)N[C@H]1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.934289813041687, "best_so_far": 0.09763296693563461}
+{"call": 53085, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccncc1F", "score": -0.9700600504875183, "best_so_far": 0.09763296693563461}
+{"call": 53086, "smiles": "Cc1nccnc1C(=O)N[C@H]1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.7835051417350769, "best_so_far": 0.09763296693563461}
+{"call": 53087, "smiles": "Cc1cccnc1C(=O)N[C@H]1CCCN(c2ccc(Br)cc2)C1", "score": -0.7997099161148071, "best_so_far": 0.09763296693563461}
+{"call": 53088, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(N)cc2Cl)cc1", "score": -0.9285286664962769, "best_so_far": 0.09763296693563461}
+{"call": 53089, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(C(C)(C)C)cc1", "score": -1.2430760860443115, "best_so_far": 0.09763296693563461}
+{"call": 53090, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(I)cc2O)cc1", "score": -0.8878504633903503, "best_so_far": 0.09763296693563461}
+{"call": 53091, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(C(C)(C)C)cn1", "score": -0.8337978720664978, "best_so_far": 0.09763296693563461}
+{"call": 53092, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.0366621017456055, "best_so_far": 0.09763296693563461}
+{"call": 53093, "smiles": "O=C(c1cc(F)ccc1O)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.0434950590133667, "best_so_far": 0.09763296693563461}
+{"call": 53094, "smiles": "O=C(C1CCCCC1)N1CC[NH+](Cc2ccc(O)cc2F)CC1", "score": -1.0459272861480713, "best_so_far": 0.09763296693563461}
+{"call": 53095, "smiles": "O=C(c1ccc(Cl)cc1F)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.851685106754303, "best_so_far": 0.09763296693563461}
+{"call": 53096, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1F", "score": -0.8333213329315186, "best_so_far": 0.09763296693563461}
+{"call": 53097, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1F", "score": -0.8586553335189819, "best_so_far": 0.09763296693563461}
+{"call": 53098, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Br)cc1O", "score": -0.986183762550354, "best_so_far": 0.09763296693563461}
+{"call": 53099, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccn3)CC2)c(F)c1", "score": -0.8755978345870972, "best_so_far": 0.09763296693563461}
+{"call": 53100, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ncncc1Cl", "score": -0.6888623833656311, "best_so_far": 0.09763296693563461}
+{"call": 53101, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccncc1F", "score": -0.7737002968788147, "best_so_far": 0.09763296693563461}
+{"call": 53102, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9553804993629456, "best_so_far": 0.09763296693563461}
+{"call": 53103, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1F", "score": -0.7787047624588013, "best_so_far": 0.09763296693563461}
+{"call": 53104, "smiles": "Cn1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)cn1", "score": -1.0600171089172363, "best_so_far": 0.09763296693563461}
+{"call": 53105, "smiles": "Cc1nc(NC(=O)C[NH+]2CCN(c3ccccc3Cl)CC2)cs1", "score": -0.8278622627258301, "best_so_far": 0.09763296693563461}
+{"call": 53106, "smiles": "Cc1ccc(NC(=O)CN2CCN(c3ccccc3Cl)CC2)s1", "score": -0.922749400138855, "best_so_far": 0.09763296693563461}
+{"call": 53107, "smiles": "Cn1cc(NC(=O)CN2CCN(c3ccccc3O)CC2)cn1", "score": -1.1984336376190186, "best_so_far": 0.09763296693563461}
+{"call": 53108, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9875786304473877, "best_so_far": 0.09763296693563461}
+{"call": 53109, "smiles": "O=C(Nc1ccncc1Br)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8795041441917419, "best_so_far": 0.09763296693563461}
+{"call": 53110, "smiles": "Cc1ccc(N2CCC[C@@H](C(=O)Nc3ncccc3Cl)C2)cc1", "score": -0.9279788732528687, "best_so_far": 0.09763296693563461}
+{"call": 53111, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9379043579101562, "best_so_far": 0.09763296693563461}
+{"call": 53112, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(-c2ccccn2)cc1", "score": -1.0121428966522217, "best_so_far": 0.09763296693563461}
+{"call": 53113, "smiles": "Nc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccn2)cc1", "score": -0.8871505856513977, "best_so_far": 0.09763296693563461}
+{"call": 53114, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccn2)cc1", "score": -0.9866580367088318, "best_so_far": 0.09763296693563461}
+{"call": 53115, "smiles": "O=C(Nc1ccc(Br)cc1O)c1ccc(-c2ccccn2)cc1", "score": -1.0462015867233276, "best_so_far": 0.09763296693563461}
+{"call": 53116, "smiles": "O=C(N[C@@H]1CC12CCC2)c1ccc(-c2ccccc2)cc1", "score": -1.4492998123168945, "best_so_far": 0.09763296693563461}
+{"call": 53117, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CCC[C@H](Cc2ccc(F)cc2)C1", "score": -0.9441789388656616, "best_so_far": 0.09763296693563461}
+{"call": 53118, "smiles": "[NH3+][C@@H](CC(=O)NCc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2029788494110107, "best_so_far": 0.09763296693563461}
+{"call": 53119, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0030268430709839, "best_so_far": 0.09763296693563461}
+{"call": 53120, "smiles": "Cc1cccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.2033637762069702, "best_so_far": 0.09763296693563461}
+{"call": 53121, "smiles": "C[C@@](O)(CNC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.193896770477295, "best_so_far": 0.09763296693563461}
+{"call": 53122, "smiles": "O=C(NC[C@@H]1CCCOC1)Nc1ccc(Cl)cn1", "score": -1.6032133102416992, "best_so_far": 0.09763296693563461}
+{"call": 53123, "smiles": "Cc1nnc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)s1", "score": -0.789850115776062, "best_so_far": 0.09763296693563461}
+{"call": 53124, "smiles": "Cc1ccc(NC(=O)N2CC[C@H]([NH+]3CCCC3)C2)cc1F", "score": -1.0848031044006348, "best_so_far": 0.09763296693563461}
+{"call": 53125, "smiles": "O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1", "score": -1.3917241096496582, "best_so_far": 0.09763296693563461}
+{"call": 53126, "smiles": "O=C(Nc1cccc(F)c1)c1ccc(N2CCCC2=O)cc1", "score": -1.2815624475479126, "best_so_far": 0.09763296693563461}
+{"call": 53127, "smiles": "COc1ccc(Cc2c(C)c(C)nn2-c2ccccc2)cc1", "score": -1.1147255897521973, "best_so_far": 0.09763296693563461}
+{"call": 53128, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.2600003480911255, "best_so_far": 0.09763296693563461}
+{"call": 53129, "smiles": "O=C(Cc1ccc2c(c1)OCCO2)Nc1nc2ccc(F)cc2o1", "score": -0.9070836305618286, "best_so_far": 0.09763296693563461}
+{"call": 53130, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0675398111343384, "best_so_far": 0.09763296693563461}
+{"call": 53131, "smiles": "Cc1cccc(OCC(=O)N2CCCC(C(O)=NC(C)C)C2)c1", "score": -1.2104485034942627, "best_so_far": 0.09763296693563461}
+{"call": 53132, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.3262358903884888, "best_so_far": 0.09763296693563461}
+{"call": 53133, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1F", "score": -0.9733691811561584, "best_so_far": 0.09763296693563461}
+{"call": 53134, "smiles": "Cc1cc(NC(=O)c2ccc(C(=O)O)cc2)ccc1F", "score": -1.2108064889907837, "best_so_far": 0.09763296693563461}
+{"call": 53135, "smiles": "C[NH+]1CC[C@]2(CCCN(C(=O)NCc3ccccc3)C2)C1", "score": -1.558278203010559, "best_so_far": 0.09763296693563461}
+{"call": 53136, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.867943525314331, "best_so_far": 0.09763296693563461}
+{"call": 53137, "smiles": "COc1cc(O)cc(NC(=O)c2ccc3c(c2)CCC3)c1", "score": -1.18540358543396, "best_so_far": 0.09763296693563461}
+{"call": 53138, "smiles": "CC(C)C[NH+]1CC[C@@H](NC(=O)Cc2ccccc2)[C@@H](C)C1", "score": -1.475935697555542, "best_so_far": 0.09763296693563461}
+{"call": 53139, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8355517387390137, "best_so_far": 0.09763296693563461}
+{"call": 53140, "smiles": "Cc1nnc(NC(=O)[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.7884847521781921, "best_so_far": 0.09763296693563461}
+{"call": 53141, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4286830425262451, "best_so_far": 0.09763296693563461}
+{"call": 53142, "smiles": "CC(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1", "score": -1.3383156061172485, "best_so_far": 0.09763296693563461}
+{"call": 53143, "smiles": "Cc1nc(-c2ccc(F)cc2)sc1N=C(O)OCc1ccccc1", "score": -0.9177697896957397, "best_so_far": 0.09763296693563461}
+{"call": 53144, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)C1", "score": -1.1948034763336182, "best_so_far": 0.09763296693563461}
+{"call": 53145, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.2665146589279175, "best_so_far": 0.09763296693563461}
+{"call": 53146, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2860325574874878, "best_so_far": 0.09763296693563461}
+{"call": 53147, "smiles": "CCOc1ccc([C@H]2C[NH2+]CCN2C(=O)C(C)(C)O)cc1", "score": -1.4120151996612549, "best_so_far": 0.09763296693563461}
+{"call": 53148, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)n1", "score": -0.9733079671859741, "best_so_far": 0.09763296693563461}
+{"call": 53149, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)s1", "score": -1.0348505973815918, "best_so_far": 0.09763296693563461}
+{"call": 53150, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.1031047105789185, "best_so_far": 0.09763296693563461}
+{"call": 53151, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(I)c3)cc2[nH]1", "score": -0.9126864075660706, "best_so_far": 0.09763296693563461}
+{"call": 53152, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.8705251216888428, "best_so_far": 0.09763296693563461}
+{"call": 53153, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.189599633216858, "best_so_far": 0.09763296693563461}
+{"call": 53154, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(F)c2)no1", "score": -1.218971848487854, "best_so_far": 0.09763296693563461}
+{"call": 53155, "smiles": "Nc1cccc(NC(=O)[C@@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.1772464513778687, "best_so_far": 0.09763296693563461}
+{"call": 53156, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.9009929895401001, "best_so_far": 0.09763296693563461}
+{"call": 53157, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1193581819534302, "best_so_far": 0.09763296693563461}
+{"call": 53158, "smiles": "O=C(NCc1cccc(Cl)c1)c1cc2ccc(Cl)cc2o1", "score": -0.9788151383399963, "best_so_far": 0.09763296693563461}
+{"call": 53159, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)nc1", "score": -1.2655231952667236, "best_so_far": 0.09763296693563461}
+{"call": 53160, "smiles": "Cc1nc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cs1", "score": -0.9850281476974487, "best_so_far": 0.09763296693563461}
+{"call": 53161, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0588903427124023, "best_so_far": 0.09763296693563461}
+{"call": 53162, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.3202182054519653, "best_so_far": 0.09763296693563461}
+{"call": 53163, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.2017872333526611, "best_so_far": 0.09763296693563461}
+{"call": 53164, "smiles": "CC(C)[C@H](C(=O)NCc1ccc(Cl)nc1)c1ccccc1", "score": -1.1458792686462402, "best_so_far": 0.09763296693563461}
+{"call": 53165, "smiles": "O=C(Cc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)CCCN2", "score": -1.0069042444229126, "best_so_far": 0.09763296693563461}
+{"call": 53166, "smiles": "O=C(CCc1ccccc1)NCc1ccc2c(c1)CCO2", "score": -1.552980899810791, "best_so_far": 0.09763296693563461}
+{"call": 53167, "smiles": "O=C(Cc1ccc2c(c1)OCCO2)Nc1nc2ccc(F)cc2s1", "score": -0.8209252953529358, "best_so_far": 0.09763296693563461}
+{"call": 53168, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccccc3)C[C@@H]2C)cc1", "score": -1.5322113037109375, "best_so_far": 0.09763296693563461}
+{"call": 53169, "smiles": "O=C1CC(NCc2ccccc2)CN1c1ccc(Cl)cc1", "score": -1.289854645729065, "best_so_far": 0.09763296693563461}
+{"call": 53170, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.4413143396377563, "best_so_far": 0.09763296693563461}
+{"call": 53171, "smiles": "C[NH+]1CCN(c2ccccc2NCc2ccc(F)cc2)CC1", "score": -1.3432502746582031, "best_so_far": 0.09763296693563461}
+{"call": 53172, "smiles": "O=C(c1ccncc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9398146867752075, "best_so_far": 0.09763296693563461}
+{"call": 53173, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)no1", "score": -1.1634241342544556, "best_so_far": 0.09763296693563461}
+{"call": 53174, "smiles": "O=C(C1CCOc2ccccc21)N1CCC(Oc2ccc(F)cc2)CC1", "score": -0.9134698510169983, "best_so_far": 0.09763296693563461}
+{"call": 53175, "smiles": "Cc1ccc(OC2CCN(C(=O)[C@H]3CCOc4ccccc43)CC2)cc1", "score": -1.0758249759674072, "best_so_far": 0.09763296693563461}
+{"call": 53176, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1600514650344849, "best_so_far": 0.09763296693563461}
+{"call": 53177, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.35654303431510925, "best_so_far": 0.09763296693563461}
+{"call": 53178, "smiles": "O=C(N[C@@H]1CCO[C@H]1c1ccc(F)cc1)[C@@H]1CC[C@H](F)C1", "score": -1.112583041191101, "best_so_far": 0.09763296693563461}
+{"call": 53179, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2389309406280518, "best_so_far": 0.09763296693563461}
+{"call": 53180, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1511174440383911, "best_so_far": 0.09763296693563461}
+{"call": 53181, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8470643758773804, "best_so_far": 0.09763296693563461}
+{"call": 53182, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0106525421142578, "best_so_far": 0.09763296693563461}
+{"call": 53183, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6993922591209412, "best_so_far": 0.09763296693563461}
+{"call": 53184, "smiles": "Cc1nc2cc(NC(=O)Cc3ccc4c(c3)OCCO4)ccc2o1", "score": -1.074313759803772, "best_so_far": 0.09763296693563461}
+{"call": 53185, "smiles": "Cc1cc2cc(NC(=O)Cc3ccc4nc(C)oc4c3)ccc2o1", "score": -0.8665096759796143, "best_so_far": 0.09763296693563461}
+{"call": 53186, "smiles": "Cc1nc2ccc(NC(=O)Cc3ccc4oc(C)nc4c3)cc2[nH]1", "score": -0.6554524898529053, "best_so_far": 0.09763296693563461}
+{"call": 53187, "smiles": "Cn1ncc2ccc(NC(=O)Cc3ccc4c(c3)OCCO4)cc21", "score": -0.9026937484741211, "best_so_far": 0.09763296693563461}
+{"call": 53188, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3cc(C)on3)n2)cc1", "score": -1.3133834600448608, "best_so_far": 0.09763296693563461}
+{"call": 53189, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060210466384888, "best_so_far": 0.09763296693563461}
+{"call": 53190, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)s1", "score": -0.8985353112220764, "best_so_far": 0.09763296693563461}
+{"call": 53191, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.158747911453247, "best_so_far": 0.09763296693563461}
+{"call": 53192, "smiles": "CCOc1ccc(NC(=O)c2cc(C)on2)cc1", "score": -1.6617923974990845, "best_so_far": 0.09763296693563461}
+{"call": 53193, "smiles": "O=C(NCCCCC(F)(F)F)c1ccc(N2CCOCC2)cc1", "score": -1.3125227689743042, "best_so_far": 0.09763296693563461}
+{"call": 53194, "smiles": "O=C(Nc1ccc(Br)cn1)c1ccc(CC(F)(F)F)cc1", "score": -0.953693151473999, "best_so_far": 0.09763296693563461}
+{"call": 53195, "smiles": "CC(C)(C)c1ccc(C(=O)N[C@H]2CCNC(=O)C2)cc1", "score": -1.279559850692749, "best_so_far": 0.09763296693563461}
+{"call": 53196, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(Br)cc2[nH]1", "score": -1.05363929271698, "best_so_far": 0.09763296693563461}
+{"call": 53197, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.5337481498718262, "best_so_far": 0.09763296693563461}
+{"call": 53198, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2[nH]1", "score": -0.8802872896194458, "best_so_far": 0.09763296693563461}
+{"call": 53199, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)cc1", "score": -0.9315287470817566, "best_so_far": 0.09763296693563461}
+{"call": 53200, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8755795955657959, "best_so_far": 0.09763296693563461}
+{"call": 53201, "smiles": "O=C([C@@H]1CCCc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.7189475893974304, "best_so_far": 0.09763296693563461}
+{"call": 53202, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2148584127426147, "best_so_far": 0.09763296693563461}
+{"call": 53203, "smiles": "O=C(C1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8802087306976318, "best_so_far": 0.09763296693563461}
+{"call": 53204, "smiles": "O=S(=O)(c1sccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9057939648628235, "best_so_far": 0.09763296693563461}
+{"call": 53205, "smiles": "Nc1ncccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8923649191856384, "best_so_far": 0.09763296693563461}
+{"call": 53206, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0046087503433228, "best_so_far": 0.09763296693563461}
+{"call": 53207, "smiles": "O=C(CN1CCOCC1)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.5313776731491089, "best_so_far": 0.09763296693563461}
+{"call": 53208, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9818628430366516, "best_so_far": 0.09763296693563461}
+{"call": 53209, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)cn1", "score": -0.9956709742546082, "best_so_far": 0.09763296693563461}
+{"call": 53210, "smiles": "Cc1cccc(N2CCN(C(=O)Nc3ccccc3O)CC2)c1", "score": -1.173988938331604, "best_so_far": 0.09763296693563461}
+{"call": 53211, "smiles": "Cc1ccc(C(=O)NC2CC(c3cccc(Br)c3)C2)cn1", "score": -1.0826224088668823, "best_so_far": 0.09763296693563461}
+{"call": 53212, "smiles": "Cc1nc2cc(NC(=O)Cc3ccc4nc(C)sc4c3)ccc2o1", "score": -0.5569624900817871, "best_so_far": 0.09763296693563461}
+{"call": 53213, "smiles": "Cc1nc2ccc(CC(=O)Nc3ccc4oc(C)nc4c3)cc2[nH]1", "score": -0.7406089901924133, "best_so_far": 0.09763296693563461}
+{"call": 53214, "smiles": "Cc1nc2ccc(NC(=O)Cc3ccc4nc(C)oc4c3)cc2[nH]1", "score": -0.6353973150253296, "best_so_far": 0.09763296693563461}
+{"call": 53215, "smiles": "Cc1nc2ccc(CC(=O)Nc3ccc4nc(C)oc4c3)cc2[nH]1", "score": -0.6446477770805359, "best_so_far": 0.09763296693563461}
+{"call": 53216, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49531465768814087, "best_so_far": 0.09763296693563461}
+{"call": 53217, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7808733582496643, "best_so_far": 0.09763296693563461}
+{"call": 53218, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8949704766273499, "best_so_far": 0.09763296693563461}
+{"call": 53219, "smiles": "O=C(c1ccc2[nH]c(=O)sc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.589404821395874, "best_so_far": 0.09763296693563461}
+{"call": 53220, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.813734233379364, "best_so_far": 0.09763296693563461}
+{"call": 53221, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8781948685646057, "best_so_far": 0.09763296693563461}
+{"call": 53222, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCOc4ccccc43)CC2)cc1", "score": -0.944251298904419, "best_so_far": 0.09763296693563461}
+{"call": 53223, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8843259811401367, "best_so_far": 0.09763296693563461}
+{"call": 53224, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.164075493812561, "best_so_far": 0.09763296693563461}
+{"call": 53225, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -1.0011608600616455, "best_so_far": 0.09763296693563461}
+{"call": 53226, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0187324285507202, "best_so_far": 0.09763296693563461}
+{"call": 53227, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0441902875900269, "best_so_far": 0.09763296693563461}
+{"call": 53228, "smiles": "Cc1nc2cc(NC(=O)Cc3ccc4nc(C)sc4c3)ccc2o1", "score": -0.5483157634735107, "best_so_far": 0.09763296693563461}
+{"call": 53229, "smiles": "Cc1nc2ccc(NC(=O)Cc3ccc4nc(C)sc4c3)cc2o1", "score": -0.5575501918792725, "best_so_far": 0.09763296693563461}
+{"call": 53230, "smiles": "Cc1nc2ccc(CC(=O)Nc3ccc4nc(C)oc4c3)cc2o1", "score": -0.7700789570808411, "best_so_far": 0.09763296693563461}
+{"call": 53231, "smiles": "Cc1nc2ccc(CC(=O)Nc3ccc4nc(C)oc4c3)cc2[nH]1", "score": -0.7288567423820496, "best_so_far": 0.09763296693563461}
+{"call": 53232, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCOc4ccccc43)CC2)cc1", "score": -0.9499155879020691, "best_so_far": 0.09763296693563461}
+{"call": 53233, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9830078482627869, "best_so_far": 0.09763296693563461}
+{"call": 53234, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCc4ccccc43)CC2)cc1", "score": -0.8303981423377991, "best_so_far": 0.09763296693563461}
+{"call": 53235, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8298695683479309, "best_so_far": 0.09763296693563461}
+{"call": 53236, "smiles": "O=C(C1CCOc2ccccc21)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -0.9637901186943054, "best_so_far": 0.09763296693563461}
+{"call": 53237, "smiles": "O=C(C1CCCc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.863832414150238, "best_so_far": 0.09763296693563461}
+{"call": 53238, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)C3CCOc4ccccc43)CC2)cc1", "score": -1.0450748205184937, "best_so_far": 0.09763296693563461}
+{"call": 53239, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8199874758720398, "best_so_far": 0.09763296693563461}
+{"call": 53240, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2[nH]1", "score": -0.8830847144126892, "best_so_far": 0.09763296693563461}
+{"call": 53241, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9436997771263123, "best_so_far": 0.09763296693563461}
+{"call": 53242, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2o1", "score": -1.0211302042007446, "best_so_far": 0.09763296693563461}
+{"call": 53243, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(I)cc3)ccc2o1", "score": -1.0664228200912476, "best_so_far": 0.09763296693563461}
+{"call": 53244, "smiles": "O=C(C(=O)N1C[C@H]2CCCCC21)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6606981754302979, "best_so_far": 0.09763296693563461}
+{"call": 53245, "smiles": "CCC[C@@H]1COCCN1C(=O)c1cccnc1", "score": -1.660080909729004, "best_so_far": 0.09763296693563461}
+{"call": 53246, "smiles": "Cc1cc(C(=O)NC2CCCCC2)no1", "score": -1.7190505266189575, "best_so_far": 0.09763296693563461}
+{"call": 53247, "smiles": "O=CN1CCN(C(=O)c2ccccc2)CC1", "score": -1.7159205675125122, "best_so_far": 0.09763296693563461}
+{"call": 53248, "smiles": "CS(=O)(=O)c1ccc(C[NH+]2CCNCC2)cc1", "score": -1.6584569215774536, "best_so_far": 0.09763296693563461}
+{"call": 53249, "smiles": "CNC(=O)N1CCOC2(CCCCC2)C1", "score": -1.7817583084106445, "best_so_far": 0.09763296693563461}
+{"call": 53250, "smiles": "O=C(C1=CC(c2ccccc2)=N1)N1CCC[C@H]1C(F)(F)F", "score": -0.9032542705535889, "best_so_far": 0.09763296693563461}
+{"call": 53251, "smiles": "Cc1cc(NC(=O)N2CCC(C(=O)[O-])CC2)ccc1Cl", "score": -0.9898457527160645, "best_so_far": 0.09763296693563461}
+{"call": 53252, "smiles": "COc1ccc(C[NH+]2CCN[C@@H](C)C2)cc1", "score": -1.6884050369262695, "best_so_far": 0.09763296693563461}
+{"call": 53253, "smiles": "CC1=NC=C1C(=O)NC1(C)CC[NH+](CC(C)(C)C)C1", "score": -1.3294705152511597, "best_so_far": 0.09763296693563461}
+{"call": 53254, "smiles": "Cc1cc(C(=O)NC2CCCCC2)n[nH]1", "score": -1.6830055713653564, "best_so_far": 0.09763296693563461}
+{"call": 53255, "smiles": "Cc1cc(C(=O)Nc2ccccc2)no1", "score": -1.7500829696655273, "best_so_far": 0.09763296693563461}
+{"call": 53256, "smiles": "O=CNc1ccnn1-c1ccc(F)cc1", "score": -1.7251222133636475, "best_so_far": 0.09763296693563461}
+{"call": 53257, "smiles": "CNC(=O)N1CCOC2(CCOCC2)C1", "score": -1.8006874322891235, "best_so_far": 0.09763296693563461}
+{"call": 53258, "smiles": "O=CN[C@@H]1CCN(c2ccc(F)cc2)C1", "score": -1.695754051208496, "best_so_far": 0.09763296693563461}
+{"call": 53259, "smiles": "O=CN1CCN(C(=O)c2ccccc2)CC1", "score": -1.7157820463180542, "best_so_far": 0.09763296693563461}
+{"call": 53260, "smiles": "O=C(Cc1ccccc1)Nc1ccccc1", "score": -1.8307620286941528, "best_so_far": 0.09763296693563461}
+{"call": 53261, "smiles": "Cc1cc(C(=O)N[C@H]2CCNC2)c(C)o1", "score": -1.6738395690917969, "best_so_far": 0.09763296693563461}
+{"call": 53262, "smiles": "CNC(=O)N1CCOC2(CCCCC2)C1", "score": -1.7831592559814453, "best_so_far": 0.09763296693563461}
+{"call": 53263, "smiles": "COc1ccc(CN=C(C)O)cc1", "score": -1.8376916646957397, "best_so_far": 0.09763296693563461}
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+{"call": 53265, "smiles": "Cc1cc(C(N)=O)n[nH]1", "score": -1.9006935358047485, "best_so_far": 0.09763296693563461}
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+{"call": 53267, "smiles": "CNC(=O)N1C[C@@H](C)O[C@@H](C)C1", "score": -1.8611667156219482, "best_so_far": 0.09763296693563461}
+{"call": 53268, "smiles": "O=CNc1nnc(-c2ccc(F)cc2)s1", "score": -1.4292868375778198, "best_so_far": 0.09763296693563461}
+{"call": 53269, "smiles": "Cc1cnc(C(=O)Nc2ccccc2)o1", "score": -1.752687931060791, "best_so_far": 0.09763296693563461}
+{"call": 53270, "smiles": "CCNC(=O)c1ccccc1", "score": -1.9307481050491333, "best_so_far": 0.09763296693563461}
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+{"call": 53272, "smiles": "C[NH+]1CCN(C[C@@H](O)c2ccccc2)CC1", "score": -1.7721813917160034, "best_so_far": 0.09763296693563461}
+{"call": 53273, "smiles": "NC(=O)c1ccc(-c2ccccc2)nc1", "score": -1.6927037239074707, "best_so_far": 0.09763296693563461}
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+{"call": 53276, "smiles": "CC(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.7203280925750732, "best_so_far": 0.09763296693563461}
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+{"call": 53278, "smiles": "CCC(=O)N1CCN(C(=O)COc2ccccc2)CC1", "score": -1.578191876411438, "best_so_far": 0.09763296693563461}
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+{"call": 53280, "smiles": "O=CNc1ccc2[nH]ncc2c1", "score": -1.822391390800476, "best_so_far": 0.09763296693563461}
+{"call": 53281, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1)c1ccc2c(c1)C=N2", "score": -1.0228482484817505, "best_so_far": 0.09763296693563461}
+{"call": 53282, "smiles": "C[NH+]1C[C@@H](NC=O)C[C@@H]1c1ccccc1", "score": -1.727948784828186, "best_so_far": 0.09763296693563461}
+{"call": 53283, "smiles": "CC(=O)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.6327290534973145, "best_so_far": 0.09763296693563461}
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+{"call": 53292, "smiles": "Cc1nocc1C(=O)N[C@]1(C)CC[NH2+]C1", "score": -1.6888444423675537, "best_so_far": 0.09763296693563461}
+{"call": 53293, "smiles": "CC(C)(C)CC[NH+]1CCC(C)(NC=O)CC1", "score": -1.7393970489501953, "best_so_far": 0.09763296693563461}
+{"call": 53294, "smiles": "CC1=CC=C1C(=O)N[C@@H]1CCC(F)(F)C1", "score": -1.6575950384140015, "best_so_far": 0.09763296693563461}
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+{"call": 53310, "smiles": "CC1=CC=C1C(=O)Nc1cc(C)nn1-c1ccc(Cl)cc1", "score": -0.9591364860534668, "best_so_far": 0.09763296693563461}
+{"call": 53311, "smiles": "C[NH+]1C[C@@H](NC=O)[C@H](c2ccccc2)C1", "score": -1.7286286354064941, "best_so_far": 0.09763296693563461}
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+{"call": 53335, "smiles": "O=CNc1ccnn1-c1ccc(F)cc1", "score": -1.6798992156982422, "best_so_far": 0.09763296693563461}
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+{"call": 53337, "smiles": "O=CN[C@H]1CCO[C@H]1c1ccc(F)cc1", "score": -1.7138340473175049, "best_so_far": 0.09763296693563461}
+{"call": 53338, "smiles": "Cc1ccc(F)cc1", "score": -2.0525307655334473, "best_so_far": 0.09763296693563461}
+{"call": 53339, "smiles": "NC(=O)N1CCC(C(F)(F)F)CC1", "score": -1.6717267036437988, "best_so_far": 0.09763296693563461}
+{"call": 53340, "smiles": "NC(=O)N1CCC(C(F)(F)F)CC1", "score": -1.5189167261123657, "best_so_far": 0.09763296693563461}
+{"call": 53341, "smiles": "O=C(NC1=Nc2ccccc21)N1CCC(C(F)(F)F)CC1", "score": -0.8281190395355225, "best_so_far": 0.09763296693563461}
+{"call": 53342, "smiles": "NC(=O)N1CCC(C(F)(F)F)CC1", "score": -1.6717547178268433, "best_so_far": 0.09763296693563461}
+{"call": 53343, "smiles": "CC1=CN=C1C(=O)Nc1cccc(-c2n[nH]c3ccccc23)c1", "score": -0.9298521876335144, "best_so_far": 0.09763296693563461}
+{"call": 53344, "smiles": "CC1=CC=C1C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1", "score": -0.9129143357276917, "best_so_far": 0.09763296693563461}
+{"call": 53345, "smiles": "CC1=NC=C1C(=O)Nc1cccc(-c2nnc3ccccn23)c1", "score": -0.8668337464332581, "best_so_far": 0.09763296693563461}
+{"call": 53346, "smiles": "CC1=NC=C1C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1", "score": -0.8049289584159851, "best_so_far": 0.09763296693563461}
+{"call": 53347, "smiles": "CC1=CN=C1C(=O)Nc1cc(C)nn1-c1ccc(F)cc1", "score": -0.8603972792625427, "best_so_far": 0.09763296693563461}
+{"call": 53348, "smiles": "CC1=NC=C1C(=O)Nc1cc(C)nn1-c1ccc(Cl)cc1", "score": -0.718041718006134, "best_so_far": 0.09763296693563461}
+{"call": 53349, "smiles": "CC1=NC=C1C(=O)Nc1cc(C)nn1-c1ccc(Cl)cc1", "score": -0.7461048364639282, "best_so_far": 0.09763296693563461}
+{"call": 53350, "smiles": "CC1=CC=C1C(=O)Nc1cc(C)nn1-c1ccc(Cl)cc1", "score": -0.9600422382354736, "best_so_far": 0.09763296693563461}
+{"call": 53351, "smiles": "C[NH+]1CCN(c2ccc(NC=O)cc2)CC1", "score": -1.6912310123443604, "best_so_far": 0.09763296693563461}
+{"call": 53352, "smiles": "Cn1cc(C(N)=O)cn1", "score": -1.9245924949645996, "best_so_far": 0.09763296693563461}
+{"call": 53353, "smiles": "CC1=NC(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)=C1", "score": -1.1981432437896729, "best_so_far": 0.09763296693563461}
+{"call": 53354, "smiles": "Cc1cc(C(N)=O)no1", "score": -1.9385160207748413, "best_so_far": 0.09763296693563461}
+{"call": 53355, "smiles": "CN1CCN(c2ccc(CCC#N)cc2)CC1", "score": -1.625245451927185, "best_so_far": 0.09763296693563461}
+{"call": 53356, "smiles": "Cc1ccc(N2CCNCC2)cc1", "score": -1.8005653619766235, "best_so_far": 0.09763296693563461}
+{"call": 53357, "smiles": "CCCCOc1ccc(N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.275084376335144, "best_so_far": 0.09763296693563461}
+{"call": 53358, "smiles": "Cc1ccc(Oc2ccc(N3CCN(CCCN)CC3)cc2)cc1", "score": -1.2684589624404907, "best_so_far": 0.09763296693563461}
+{"call": 53359, "smiles": "CC(=O)N1CCN(C(=O)[C@H](C)CC(C)C)CC1", "score": -1.3384982347488403, "best_so_far": 0.09763296693563461}
+{"call": 53360, "smiles": "O=C(Cc1ccc(F)cc1)N1CCNCC1", "score": -1.6911916732788086, "best_so_far": 0.09763296693563461}
+{"call": 53361, "smiles": "CC(=O)N1CCN(C(=O)[C@@H](C)CC(C)C)CC1", "score": -1.3469103574752808, "best_so_far": 0.09763296693563461}
+{"call": 53362, "smiles": "CC[C@H](C(=O)N1CCN(C(C)=O)CC1)C(C)C", "score": -1.2755155563354492, "best_so_far": 0.09763296693563461}
+{"call": 53363, "smiles": "Cc1cc(C(=O)N2CCN(C)CC2)no1", "score": -1.6505346298217773, "best_so_far": 0.09763296693563461}
+{"call": 53364, "smiles": "Cc1cc(C(=O)N2CCN(C)CC2)n[nH]1", "score": -1.4736721515655518, "best_so_far": 0.09763296693563461}
+{"call": 53365, "smiles": "Cc1ccc(C(=O)N2CCN(C)CC2)o1", "score": -1.6819989681243896, "best_so_far": 0.09763296693563461}
+{"call": 53366, "smiles": "Cc1cc(C(=O)N2CCN(C)CC2)n[nH]1", "score": -1.6352150440216064, "best_so_far": 0.09763296693563461}
+{"call": 53367, "smiles": "CC1=NC=C1C(=O)Nc1cc(C)nn1-c1ccc(Cl)cc1", "score": -0.746298611164093, "best_so_far": 0.09763296693563461}
+{"call": 53368, "smiles": "Cc1cc(NC(=O)c2scnc2C)[nH]n1", "score": -1.2972445487976074, "best_so_far": 0.09763296693563461}
+{"call": 53369, "smiles": "Cc1cc(NC(=O)c2scnc2C)[nH]n1", "score": -1.434358835220337, "best_so_far": 0.09763296693563461}
+{"call": 53370, "smiles": "CC1=CC=C1C(=O)Nc1cn(-c2ccc(F)cc2)nc1C", "score": -0.8865438103675842, "best_so_far": 0.09763296693563461}
+{"call": 53371, "smiles": "CC(=O)Nc1ccc(SCc2ccccc2)cc1", "score": -1.6400731801986694, "best_so_far": 0.09763296693563461}
+{"call": 53372, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3724130392074585, "best_so_far": 0.09763296693563461}
+{"call": 53373, "smiles": "Cc1ccc(CC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.5008504390716553, "best_so_far": 0.09763296693563461}
+{"call": 53374, "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2F)c(F)c1", "score": -0.5549048185348511, "best_so_far": 0.09763296693563461}
+{"call": 53375, "smiles": "COc1ccc([C@H]2CCCN(C(=O)c3ccc(F)nc3)C2)cc1", "score": -0.9632775783538818, "best_so_far": 0.09763296693563461}
+{"call": 53376, "smiles": "Cn1cc(C(=O)NCc2cccc(Br)c2)c2ccccc21", "score": -0.9699022769927979, "best_so_far": 0.09763296693563461}
+{"call": 53377, "smiles": "O=C(Nc1ccc(-c2ccccc2Cl)cc1)c1ccc(F)cc1", "score": -0.974158525466919, "best_so_far": 0.09763296693563461}
+{"call": 53378, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.138279676437378, "best_so_far": 0.09763296693563461}
+{"call": 53379, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccn2)cc1", "score": -1.4958770275115967, "best_so_far": 0.09763296693563461}
+{"call": 53380, "smiles": "COc1cccc(N2CCN(C(=O)Cc3ccccc3)CC2)c1", "score": -1.5065689086914062, "best_so_far": 0.09763296693563461}
+{"call": 53381, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0830446481704712, "best_so_far": 0.09763296693563461}
+{"call": 53382, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.46158358454704285, "best_so_far": 0.09763296693563461}
+{"call": 53383, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.0916321277618408, "best_so_far": 0.09763296693563461}
+{"call": 53384, "smiles": "Cc1nc(NCc2ccc(F)cc2)cc(-c2ccccc2)n1", "score": -0.9890270233154297, "best_so_far": 0.09763296693563461}
+{"call": 53385, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.0433740615844727, "best_so_far": 0.09763296693563461}
+{"call": 53386, "smiles": "C[NH+]1CC[C@@H](CNC(=O)N2CCCC3(CCCCC3)C2)C1", "score": -1.5343557596206665, "best_so_far": 0.09763296693563461}
+{"call": 53387, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.084618330001831, "best_so_far": 0.09763296693563461}
+{"call": 53388, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(F)c2)CC1", "score": -0.9131060838699341, "best_so_far": 0.09763296693563461}
+{"call": 53389, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3Cl)CC2)cc1", "score": -1.077668309211731, "best_so_far": 0.09763296693563461}
+{"call": 53390, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.4728754758834839, "best_so_far": 0.09763296693563461}
+{"call": 53391, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(Cl)cc2O)CC1", "score": -1.0756452083587646, "best_so_far": 0.09763296693563461}
+{"call": 53392, "smiles": "CC(C)(NC(=O)N1CCC[C@@H](c2ccccc2)C1)C(F)F", "score": -1.128382921218872, "best_so_far": 0.09763296693563461}
+{"call": 53393, "smiles": "Fc1ccc(C[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "score": -1.4339467287063599, "best_so_far": 0.09763296693563461}
+{"call": 53394, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.2223783731460571, "best_so_far": 0.09763296693563461}
+{"call": 53395, "smiles": "CC(C)C[NH+]1CCN(C(=O)Nc2ccc3ccccc3c2)CC1", "score": -1.1714391708374023, "best_so_far": 0.09763296693563461}
+{"call": 53396, "smiles": "Cc1cccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0887973308563232, "best_so_far": 0.09763296693563461}
+{"call": 53397, "smiles": "CC(C)(CNC(=O)Cc1ccccc1)C[NH+]1CCCCC1", "score": -1.6102876663208008, "best_so_far": 0.09763296693563461}
+{"call": 53398, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.239438533782959, "best_so_far": 0.09763296693563461}
+{"call": 53399, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cn1", "score": -0.933562695980072, "best_so_far": 0.09763296693563461}
+{"call": 53400, "smiles": "Nc1ccc(-c2ccc(NC(=O)c3ccccc3N)cc2)cc1", "score": -1.0748130083084106, "best_so_far": 0.09763296693563461}
+{"call": 53401, "smiles": "O=S(=O)(Nc1cn[nH]c1-c1ccc(F)cc1)c1ccc(F)cc1", "score": -0.9684706926345825, "best_so_far": 0.09763296693563461}
+{"call": 53402, "smiles": "O=C(c1ccc(F)cc1)N1CCC(C(O)=NCc2cccc(Br)c2)C1", "score": -0.8088881373405457, "best_so_far": 0.09763296693563461}
+{"call": 53403, "smiles": "COc1ccccc1C(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.1264441013336182, "best_so_far": 0.09763296693563461}
+{"call": 53404, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ncccc3F)CC2)cc1", "score": -0.8967813849449158, "best_so_far": 0.09763296693563461}
+{"call": 53405, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9453250169754028, "best_so_far": 0.09763296693563461}
+{"call": 53406, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)cc1", "score": -1.2036278247833252, "best_so_far": 0.09763296693563461}
+{"call": 53407, "smiles": "Cc1ccc(-c2ccc(NC(=O)[C@H]3CC[NH2+]C[C@@H]3[NH3+])cc2)cc1", "score": -1.0806806087493896, "best_so_far": 0.09763296693563461}
+{"call": 53408, "smiles": "O=C(c1cc2ccccc2o1)N1CCC[C@@H]1Cc1ccccc1", "score": -1.3857532739639282, "best_so_far": 0.09763296693563461}
+{"call": 53409, "smiles": "[NH3+][C@H]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9510992169380188, "best_so_far": 0.09763296693563461}
+{"call": 53410, "smiles": "O=C(Cc1nc(-c2ccc(Br)cc2)no1)Nc1cccc(O)c1", "score": -1.027106761932373, "best_so_far": 0.09763296693563461}
+{"call": 53411, "smiles": "Cc1cccc(C2CCN(C(=O)c3ccc4nc(Cl)ccc4c3)CC2)c1", "score": -0.4482610821723938, "best_so_far": 0.09763296693563461}
+{"call": 53412, "smiles": "C[C@@H]1CN(C(=O)c2csc(=O)n2-c2cccc(F)c2)C[C@H](C)O1", "score": -0.7498131990432739, "best_so_far": 0.09763296693563461}
+{"call": 53413, "smiles": "Cc1cccc(-n2ccc(NC(=O)c3ccc(C)s3)n2)c1", "score": -1.077447533607483, "best_so_far": 0.09763296693563461}
+{"call": 53414, "smiles": "O=C1c2ccc(-c3ccccc3)cc2C(=O)N1Cc1cccc(F)c1", "score": -0.8802281022071838, "best_so_far": 0.09763296693563461}
+{"call": 53415, "smiles": "C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1cccc(O)c1", "score": -1.536888599395752, "best_so_far": 0.09763296693563461}
+{"call": 53416, "smiles": "C[C@H]1CCC[C@H](C(=O)Nc2cccc(N3CCCC3=O)c2)C1", "score": -1.1404962539672852, "best_so_far": 0.09763296693563461}
+{"call": 53417, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)c1", "score": -1.0727216005325317, "best_so_far": 0.09763296693563461}
+{"call": 53418, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)CCCC2", "score": -1.167262077331543, "best_so_far": 0.09763296693563461}
+{"call": 53419, "smiles": "O=C(N[C@H]1CCC[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9531283974647522, "best_so_far": 0.09763296693563461}
+{"call": 53420, "smiles": "O=C(Nc1ccc(-c2cccs2)cc1)N1CCc2occc2C1", "score": -1.101866364479065, "best_so_far": 0.09763296693563461}
+{"call": 53421, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCSCC3)CC2)c(O)c1", "score": -0.9651926755905151, "best_so_far": 0.09763296693563461}
+{"call": 53422, "smiles": "C[S+]([O-])CC(=O)c1ccc(NC(=O)C2CCCCC2)cc1", "score": -1.4280312061309814, "best_so_far": 0.09763296693563461}
+{"call": 53423, "smiles": "O=C(Nc1ccccc1Br)c1ccc(N2CCC(O)CC2)cc1", "score": -1.0126094818115234, "best_so_far": 0.09763296693563461}
+{"call": 53424, "smiles": "Cc1ccc(N)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1", "score": -1.1340837478637695, "best_so_far": 0.09763296693563461}
+{"call": 53425, "smiles": "O=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2)cc1", "score": -1.6107293367385864, "best_so_far": 0.09763296693563461}
+{"call": 53426, "smiles": "[NH3+]c1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.3925106525421143, "best_so_far": 0.09763296693563461}
+{"call": 53427, "smiles": "Cn1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)cn1", "score": -1.0713704824447632, "best_so_far": 0.09763296693563461}
+{"call": 53428, "smiles": "Cc1nc(C(=O)N2CCC[C@@H]2Cc2ccc(O)cc2)cs1", "score": -1.1381841897964478, "best_so_far": 0.09763296693563461}
+{"call": 53429, "smiles": "Cc1ccc(-n2ccnc2CN2CC[NH+](C(C)C)CC2)cc1", "score": -1.0416467189788818, "best_so_far": 0.09763296693563461}
+{"call": 53430, "smiles": "Fc1cccc(C[NH2+][C@@H]2CCCC[C@H]2c2ccc(Br)cc2)c1", "score": -1.119712471961975, "best_so_far": 0.09763296693563461}
+{"call": 53431, "smiles": "CC(C)N=C(O)COc1cccc(NC(=O)C(C)C)c1", "score": -1.5318623781204224, "best_so_far": 0.09763296693563461}
+{"call": 53432, "smiles": "CC(C)CC(=O)NCc1cccc(N2CC[NH+](C)CC2)c1", "score": -1.4087613821029663, "best_so_far": 0.09763296693563461}
+{"call": 53433, "smiles": "CC1CCN(C(=O)C(=O)NCc2cccc(O)c2)CC1", "score": -1.4860169887542725, "best_so_far": 0.09763296693563461}
+{"call": 53434, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2cccc(Cl)c2)CC1", "score": -1.015136957168579, "best_so_far": 0.09763296693563461}
+{"call": 53435, "smiles": "Cc1cccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)c1", "score": -0.5177054405212402, "best_so_far": 0.09763296693563461}
+{"call": 53436, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2cccc(Cl)c2)CC1", "score": -0.27002790570259094, "best_so_far": 0.09763296693563461}
+{"call": 53437, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2cccc(O)c2)CC1", "score": -0.5563544034957886, "best_so_far": 0.09763296693563461}
+{"call": 53438, "smiles": "Cc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c(-c2cccc(Cl)c2)n1", "score": -0.614368200302124, "best_so_far": 0.09763296693563461}
+{"call": 53439, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)[C@@H](C)C2)c(O)c1", "score": -0.698510468006134, "best_so_far": 0.09763296693563461}
+{"call": 53440, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(O)c2)CCN1c1cccc(F)c1", "score": -0.6106974482536316, "best_so_far": 0.09763296693563461}
+{"call": 53441, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)[C@H](C)C2)cc1Cl", "score": -0.4928552806377411, "best_so_far": 0.09763296693563461}
+{"call": 53442, "smiles": "C[C@@H](CN=C(O)N1CCN(Cc2cccc(F)c2)CC1)c1ccccc1", "score": -1.058732032775879, "best_so_far": 0.09763296693563461}
+{"call": 53443, "smiles": "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1cccc(O)c1", "score": -1.5376863479614258, "best_so_far": 0.09763296693563461}
+{"call": 53444, "smiles": "C[C@@H]1C[NH+](Cc2cccc(F)c2)CCN1Cc1ccccc1", "score": -1.5045714378356934, "best_so_far": 0.09763296693563461}
+{"call": 53445, "smiles": "O=C1CC[C@H](Cc2cccc(Br)c2)N1Cc1ccccc1", "score": -1.461830496788025, "best_so_far": 0.09763296693563461}
+{"call": 53446, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccn3)CC2)c(F)c1", "score": -0.921211838722229, "best_so_far": 0.09763296693563461}
+{"call": 53447, "smiles": "Nc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(F)c1", "score": -0.9816958904266357, "best_so_far": 0.09763296693563461}
+{"call": 53448, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(Cl)c1", "score": -0.9622241258621216, "best_so_far": 0.09763296693563461}
+{"call": 53449, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0312718152999878, "best_so_far": 0.09763296693563461}
+{"call": 53450, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(O)c1", "score": -1.2177648544311523, "best_so_far": 0.09763296693563461}
+{"call": 53451, "smiles": "O=C(c1ccc(Cl)cc1)N1CCNCC1", "score": -1.6348263025283813, "best_so_far": 0.09763296693563461}
+{"call": 53452, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7046862840652466, "best_so_far": 0.09763296693563461}
+{"call": 53453, "smiles": "NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)nc1", "score": -1.009789228439331, "best_so_far": 0.09763296693563461}
+{"call": 53454, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1ncccc1Cl", "score": -0.8823984861373901, "best_so_far": 0.09763296693563461}
+{"call": 53455, "smiles": "Nc1cnccc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9327104091644287, "best_so_far": 0.09763296693563461}
+{"call": 53456, "smiles": "Cc1ccc(-c2ccc(NC(=O)c3ncncc3Cl)cc2)cc1", "score": -0.8779849410057068, "best_so_far": 0.09763296693563461}
+{"call": 53457, "smiles": "C[C@H]1C[NH2+]CC[C@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0241588354110718, "best_so_far": 0.09763296693563461}
+{"call": 53458, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.9528720378875732, "best_so_far": 0.09763296693563461}
+{"call": 53459, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(C)n1", "score": -1.0518726110458374, "best_so_far": 0.09763296693563461}
+{"call": 53460, "smiles": "Cc1ccc(C(=O)N[C@H]2CC(=O)N(c3ccccc3)C2)cc1", "score": -1.2878535985946655, "best_so_far": 0.09763296693563461}
+{"call": 53461, "smiles": "O=C(N[C@H]1CC(=O)N(c2ccccc2)C1)c1ccc(Cl)nc1", "score": -1.0352391004562378, "best_so_far": 0.09763296693563461}
+{"call": 53462, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.9598372578620911, "best_so_far": 0.09763296693563461}
+{"call": 53463, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(Cl)cc1Cl", "score": -0.8235953450202942, "best_so_far": 0.09763296693563461}
+{"call": 53464, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(C)c1", "score": -1.2369413375854492, "best_so_far": 0.09763296693563461}
+{"call": 53465, "smiles": "C[C@@H]1CCC[C@@H]([NH+]2CCC(NC(=O)c3ccncc3O)CC2)C1", "score": -1.0099923610687256, "best_so_far": 0.09763296693563461}
+{"call": 53466, "smiles": "Nc1cccc(C2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)c1", "score": -0.3613791763782501, "best_so_far": 0.09763296693563461}
+{"call": 53467, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2cccc(F)c2)CC1", "score": -0.339108407497406, "best_so_far": 0.09763296693563461}
+{"call": 53468, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.44546887278556824, "best_so_far": 0.09763296693563461}
+{"call": 53469, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCC(c2cccc(O)c2)CC1", "score": -0.6515651941299438, "best_so_far": 0.09763296693563461}
+{"call": 53470, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)cc2F)CCN1c1cccc(F)c1", "score": -0.4984149634838104, "best_so_far": 0.09763296693563461}
+{"call": 53471, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)[C@H](C)C2)ccc1F", "score": -0.5617409944534302, "best_so_far": 0.09763296693563461}
+{"call": 53472, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)[C@@H](C)C2)c(C)c1", "score": -0.7248352766036987, "best_so_far": 0.09763296693563461}
+{"call": 53473, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CCN1c1cccc(F)c1", "score": -0.5188085436820984, "best_so_far": 0.09763296693563461}
+{"call": 53474, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2cccc(O)c2)CC1", "score": -0.556694507598877, "best_so_far": 0.09763296693563461}
+{"call": 53475, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.41477131843566895, "best_so_far": 0.09763296693563461}
+{"call": 53476, "smiles": "CN1CCCc2cc(C(=O)N3CCC(c4cccc(F)c4)CC3)ccc21", "score": -0.5052553415298462, "best_so_far": 0.09763296693563461}
+{"call": 53477, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(O)c3)CC2)c2ccccc2n1", "score": -0.5525545477867126, "best_so_far": 0.09763296693563461}
+{"call": 53478, "smiles": "Cc1cccc(C2CCN(C(=O)c3ccc(C)c4ncccc34)CC2)c1", "score": -0.5177665948867798, "best_so_far": 0.09763296693563461}
+{"call": 53479, "smiles": "Cc1cccc(C2CCN(C(=O)c3cc(F)c(O)c(F)c3)CC2)c1", "score": -0.527228057384491, "best_so_far": 0.09763296693563461}
+{"call": 53480, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCC(c2cccc(F)c2)CC1", "score": -0.38123318552970886, "best_so_far": 0.09763296693563461}
+{"call": 53481, "smiles": "Nc1cccc(C2CCN(C(=O)c3ccc4ccc(Cl)cc4c3)CC2)c1", "score": -0.5269631147384644, "best_so_far": 0.09763296693563461}
+{"call": 53482, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)[C@@H](C)C2)cc1O", "score": -0.691865861415863, "best_so_far": 0.09763296693563461}
+{"call": 53483, "smiles": "Cc1ccc(F)cc1C(=O)N1CC[C@@H](c2cccc(F)c2)[C@H](C)C1", "score": -0.5413087010383606, "best_so_far": 0.09763296693563461}
+{"call": 53484, "smiles": "Cc1ccc(C)c(C(=O)N2CCN(c3cccc(F)c3)[C@H](C)C2)c1", "score": -0.644096851348877, "best_so_far": 0.09763296693563461}
+{"call": 53485, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)[C@@H](C)C2)c(F)c1", "score": -0.5706595182418823, "best_so_far": 0.09763296693563461}
+{"call": 53486, "smiles": "Cc1cccc([C@H]2NC(=O)C[C@@H]2C(=O)N2C[C@@H](C)O[C@H](C)C2)c1", "score": -1.0651036500930786, "best_so_far": 0.09763296693563461}
+{"call": 53487, "smiles": "C[C@@H]1CN(C(=O)c2c[nH]c(=O)n2-c2cccc(F)c2)C[C@@H](C)O1", "score": -0.870978057384491, "best_so_far": 0.09763296693563461}
+{"call": 53488, "smiles": "C[C@@H]1CN(C(=O)C2CC(=O)N(c3cccc(F)c3)C2)C[C@@H](C)O1", "score": -0.902442991733551, "best_so_far": 0.09763296693563461}
+{"call": 53489, "smiles": "C[C@@H]1CN(C(=O)c2cc(O)nnc2-c2cccc(Cl)c2)C[C@@H](C)O1", "score": -0.6545398235321045, "best_so_far": 0.09763296693563461}
+{"call": 53490, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(c2cccc(Cl)c2)[C@@H](C)C1", "score": -0.5096076130867004, "best_so_far": 0.09763296693563461}
+{"call": 53491, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)cc2Cl)CCN1c1cccc(F)c1", "score": -0.49782705307006836, "best_so_far": 0.09763296693563461}
+{"call": 53492, "smiles": "C[C@H]1CN(C(=O)c2cc(F)ccc2F)CCN1c1cccc(F)c1", "score": -0.497526615858078, "best_so_far": 0.09763296693563461}
+{"call": 53493, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)[C@H](C)C2)c(O)c1", "score": -0.6927623152732849, "best_so_far": 0.09763296693563461}
+{"call": 53494, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1cc(F)ccc1F", "score": -0.9640457034111023, "best_so_far": 0.09763296693563461}
+{"call": 53495, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(Cl)cc1F", "score": -0.9025943279266357, "best_so_far": 0.09763296693563461}
+{"call": 53496, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.9619840383529663, "best_so_far": 0.09763296693563461}
+{"call": 53497, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1Cl", "score": -0.8989366888999939, "best_so_far": 0.09763296693563461}
+{"call": 53498, "smiles": "CN1CCN(c2ccc(CNc3ccc(Br)cc3)cc2)CC1", "score": -1.2604073286056519, "best_so_far": 0.09763296693563461}
+{"call": 53499, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2cccc(F)c2)CC1", "score": -0.934966504573822, "best_so_far": 0.09763296693563461}
+{"call": 53500, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3433916568756104, "best_so_far": 0.09763296693563461}
+{"call": 53501, "smiles": "Cc1cccc(N2CC[C@H](NC(=O)c3ccccc3)C2=O)c1", "score": -1.2147094011306763, "best_so_far": 0.09763296693563461}
+{"call": 53502, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "score": -1.0808614492416382, "best_so_far": 0.09763296693563461}
+{"call": 53503, "smiles": "O=C(c1ccco1)N1CC[NH+](Cc2cc3ccccc3s2)CC1", "score": -1.12715482711792, "best_so_far": 0.09763296693563461}
+{"call": 53504, "smiles": "CCOc1ccc(C[NH+]2CCO[C@@]3(CCO[C@@H](C)C3)C2)cc1", "score": -1.576737880706787, "best_so_far": 0.09763296693563461}
+{"call": 53505, "smiles": "Cc1ccc(CNC(=O)C[C@@H](C)c2ccc(F)cc2)nc1", "score": -1.2013920545578003, "best_so_far": 0.09763296693563461}
+{"call": 53506, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1", "score": -1.1530886888504028, "best_so_far": 0.09763296693563461}
+{"call": 53507, "smiles": "O=C(N[C@H]1CCCNC1=O)c1ccc(-c2ccccc2)cc1", "score": -1.2893738746643066, "best_so_far": 0.09763296693563461}
+{"call": 53508, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.657250702381134, "best_so_far": 0.09763296693563461}
+{"call": 53509, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)n[nH]1", "score": -0.9930618405342102, "best_so_far": 0.09763296693563461}
+{"call": 53510, "smiles": "O=C(Cc1ccccc1)NCc1c[nH]c2ccc(Cl)cc12", "score": -1.2252148389816284, "best_so_far": 0.09763296693563461}
+{"call": 53511, "smiles": "c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -1.0701419115066528, "best_so_far": 0.09763296693563461}
+{"call": 53512, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(F)cc2)C1", "score": -1.3198533058166504, "best_so_far": 0.09763296693563461}
+{"call": 53513, "smiles": "O=C(NCc1ccc(F)cc1Cl)c1cc(Br)c(Cl)cc1F", "score": -0.3185422420501709, "best_so_far": 0.09763296693563461}
+{"call": 53514, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3799933195114136, "best_so_far": 0.09763296693563461}
+{"call": 53515, "smiles": "O=C1CSc2cc(C(=O)NC[C@H]3CCCO3)ccc2N1", "score": -1.2301629781723022, "best_so_far": 0.09763296693563461}
+{"call": 53516, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@@H]1CCCCO1", "score": -0.9551483392715454, "best_so_far": 0.09763296693563461}
+{"call": 53517, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2Cc2ccc(Br)cc2)n[nH]1", "score": -1.0355943441390991, "best_so_far": 0.09763296693563461}
+{"call": 53518, "smiles": "CC(C)C(NCc1ccc(Br)cc1)C(=O)c1ccccc1", "score": -1.2135815620422363, "best_so_far": 0.09763296693563461}
+{"call": 53519, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903927803039551, "best_so_far": 0.09763296693563461}
+{"call": 53520, "smiles": "Fc1ccc(C[C@H]2CCCN(Cc3cccc(Cl)c3)C2)cc1", "score": -1.3101483583450317, "best_so_far": 0.09763296693563461}
+{"call": 53521, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1Cl", "score": -1.2455801963806152, "best_so_far": 0.09763296693563461}
+{"call": 53522, "smiles": "Cc1nc(C)c(C(=O)N2CC(Oc3ccc(Cl)cc3)C2)o1", "score": -1.0025489330291748, "best_so_far": 0.09763296693563461}
+{"call": 53523, "smiles": "O=C(Cc1nc2ccccc2[nH]1)NCc1ccc(F)cc1", "score": -1.1905016899108887, "best_so_far": 0.09763296693563461}
+{"call": 53524, "smiles": "Cc1ccc(C(=O)NCc2cn(C)c3ccccc23)cc1", "score": -1.1381253004074097, "best_so_far": 0.09763296693563461}
+{"call": 53525, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3Br)cc2)cn1", "score": -0.9128543734550476, "best_so_far": 0.09763296693563461}
+{"call": 53526, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](CC(C)(C)O)CC2)cc1", "score": -1.5385973453521729, "best_so_far": 0.09763296693563461}
+{"call": 53527, "smiles": "Cc1cc(Br)ccc1NCc1ccc(-c2ccc(F)cc2)o1", "score": -0.9544429779052734, "best_so_far": 0.09763296693563461}
+{"call": 53528, "smiles": "Cc1ccc(C(=O)N2CC=C(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -0.95907062292099, "best_so_far": 0.09763296693563461}
+{"call": 53529, "smiles": "CCC(C)(C)C(=O)NCc1ccccc1", "score": -1.7704906463623047, "best_so_far": 0.09763296693563461}
+{"call": 53530, "smiles": "Cc1ccc(C(=O)NC[C@@H]2C[C@H]2C2CCOCC2)cc1O", "score": -1.2299615144729614, "best_so_far": 0.09763296693563461}
+{"call": 53531, "smiles": "Cc1ccc(NC(=O)C2(c3cccc(Br)c3)CC2)c(F)c1", "score": -0.9922793507575989, "best_so_far": 0.09763296693563461}
+{"call": 53532, "smiles": "Cc1ccc(CNC(=O)[C@@H]2CC[C@@]3(CC[NH2+]C3)C2)c(F)c1", "score": -1.2103954553604126, "best_so_far": 0.09763296693563461}
+{"call": 53533, "smiles": "CC(=O)Nc1ccc(C(=O)N2CCC(C)(C)CC2)cc1", "score": -1.419310450553894, "best_so_far": 0.09763296693563461}
+{"call": 53534, "smiles": "C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)C(C)(C)O)cc1", "score": -1.2700577974319458, "best_so_far": 0.09763296693563461}
+{"call": 53535, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -1.064788579940796, "best_so_far": 0.09763296693563461}
+{"call": 53536, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCC(Cc2ccccc2)CC1", "score": -0.8761640191078186, "best_so_far": 0.09763296693563461}
+{"call": 53537, "smiles": "CC1CCCN1C(=O)c1ccc(C(=O)N2CCCCC2)cc1", "score": -1.1384423971176147, "best_so_far": 0.09763296693563461}
+{"call": 53538, "smiles": "Cc1ccc([C@H]2OCC[C@@H]2NC(=O)c2ccc(C)s2)cc1", "score": -1.195918321609497, "best_so_far": 0.09763296693563461}
+{"call": 53539, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.1956465244293213, "best_so_far": 0.09763296693563461}
+{"call": 53540, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1", "score": -1.3299291133880615, "best_so_far": 0.09763296693563461}
+{"call": 53541, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.7367604970932007, "best_so_far": 0.09763296693563461}
+{"call": 53542, "smiles": "O=C(Nc1ccccc1O)c1ccc(-c2ccc(O)cc2)cc1", "score": -1.2091575860977173, "best_so_far": 0.09763296693563461}
+{"call": 53543, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CCC2(CC2)C1", "score": -1.438246488571167, "best_so_far": 0.09763296693563461}
+{"call": 53544, "smiles": "CC(C)C(=O)N1CCN(C(=O)c2ccc(C(C)C)cc2)CC1", "score": -0.9057906270027161, "best_so_far": 0.09763296693563461}
+{"call": 53545, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.5280234813690186, "best_so_far": 0.09763296693563461}
+{"call": 53546, "smiles": "O=C(c1ncccc1O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.079197645187378, "best_so_far": 0.09763296693563461}
+{"call": 53547, "smiles": "O=C(c1ccc(F)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -1.0284167528152466, "best_so_far": 0.09763296693563461}
+{"call": 53548, "smiles": "c1ccc(CN2CCN(c3nnc(-c4ccccc4)s3)CC2)cc1", "score": -1.0478005409240723, "best_so_far": 0.09763296693563461}
+{"call": 53549, "smiles": "Cc1cc(C(=O)N2CC[NH+](Cc3ccc(C)o3)CC2)no1", "score": -1.35182523727417, "best_so_far": 0.09763296693563461}
+{"call": 53550, "smiles": "Fc1ccc(-c2nc(CNc3ccc(F)cc3F)cs2)cc1", "score": -0.700141429901123, "best_so_far": 0.09763296693563461}
+{"call": 53551, "smiles": "COc1ccc(CNC(=O)c2cnc(C)s2)cc1", "score": -1.438295602798462, "best_so_far": 0.09763296693563461}
+{"call": 53552, "smiles": "OC(=NCc1ccc(Cl)cc1)N=C(O)C1CCCN1Cc1cccs1", "score": -0.9980919361114502, "best_so_far": 0.09763296693563461}
+{"call": 53553, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cs1", "score": -0.9131125807762146, "best_so_far": 0.09763296693563461}
+{"call": 53554, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2ccccc2Cl)CC1", "score": -0.9113003015518188, "best_so_far": 0.09763296693563461}
+{"call": 53555, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC([NH+]2CCOCC2)CC1", "score": -1.05873441696167, "best_so_far": 0.09763296693563461}
+{"call": 53556, "smiles": "Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1F", "score": -0.7090083956718445, "best_so_far": 0.09763296693563461}
+{"call": 53557, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8885537385940552, "best_so_far": 0.09763296693563461}
+{"call": 53558, "smiles": "Cc1ccccc1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "score": -0.991512656211853, "best_so_far": 0.09763296693563461}
+{"call": 53559, "smiles": "O=C(c1cccc(Br)c1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9172681570053101, "best_so_far": 0.09763296693563461}
+{"call": 53560, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.075085997581482, "best_so_far": 0.09763296693563461}
+{"call": 53561, "smiles": "Cc1cc(F)ccc1NCc1csc(-c2ccc(Cl)cc2)n1", "score": -0.703658938407898, "best_so_far": 0.09763296693563461}
+{"call": 53562, "smiles": "Fc1ccc(NCc2csc(-c3ccc(Cl)cc3)n2)c(Cl)c1", "score": -0.5830179452896118, "best_so_far": 0.09763296693563461}
+{"call": 53563, "smiles": "CCc1nc(C(=O)NCc2ccc(F)cc2)cs1", "score": -1.2490724325180054, "best_so_far": 0.09763296693563461}
+{"call": 53564, "smiles": "Cc1ccc(NCc2csc(-c3ccc(F)cc3)n2)c(C)c1", "score": -0.8476499915122986, "best_so_far": 0.09763296693563461}
+{"call": 53565, "smiles": "Cc1c(C(=O)Nc2cccc(Cl)c2N)cnn1-c1ccccc1", "score": -0.6417320966720581, "best_so_far": 0.09763296693563461}
+{"call": 53566, "smiles": "O=C(N[C@H]1C[C@@H](c2ccccc2)CCC1=O)c1ccccc1", "score": -1.3559843301773071, "best_so_far": 0.09763296693563461}
+{"call": 53567, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.1739081144332886, "best_so_far": 0.09763296693563461}
+{"call": 53568, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(Br)c1", "score": -1.047932744026184, "best_so_far": 0.09763296693563461}
+{"call": 53569, "smiles": "CS(=O)(=O)[C@H]1CCC[C@@H](C(=O)N2CCC(c3ccccc3)CC2)C1", "score": -1.0875414609909058, "best_so_far": 0.09763296693563461}
+{"call": 53570, "smiles": "O=C(c1ccc(O)nc1O)N1CCC(Cc2ccccc2)CC1", "score": -1.1093528270721436, "best_so_far": 0.09763296693563461}
+{"call": 53571, "smiles": "Cc1ccc(C(=O)N2CCC([C@H](O)c3ccccc3)CC2)cc1", "score": -1.201351284980774, "best_so_far": 0.09763296693563461}
+{"call": 53572, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(CCc2ccccc2)CC1", "score": -1.2367351055145264, "best_so_far": 0.09763296693563461}
+{"call": 53573, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.180596113204956, "best_so_far": 0.09763296693563461}
+{"call": 53574, "smiles": "O=C(CNC(=O)c1ccc(O)cc1)c1ccc(F)cc1", "score": -1.427591323852539, "best_so_far": 0.09763296693563461}
+{"call": 53575, "smiles": "Cc1ccc(C(=O)NC2(c3ccc(Br)cc3)CCC2)cn1", "score": -1.200015902519226, "best_so_far": 0.09763296693563461}
+{"call": 53576, "smiles": "Cc1ccccc1C(=O)Nc1cnn(-c2ccc(F)cc2)c1C", "score": -0.8943949341773987, "best_so_far": 0.09763296693563461}
+{"call": 53577, "smiles": "O=C(O)c1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)cc1", "score": -0.9405772686004639, "best_so_far": 0.09763296693563461}
+{"call": 53578, "smiles": "C[NH+]1CCN(C2CCN(C(=O)c3ccc(CO)cc3)CC2)CC1", "score": -1.1038786172866821, "best_so_far": 0.09763296693563461}
+{"call": 53579, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.0518498420715332, "best_so_far": 0.09763296693563461}
+{"call": 53580, "smiles": "CC(C)C(=O)N1CCN(C(=O)c2ccc(C(C)C)cc2)CC1", "score": -1.0049000978469849, "best_so_far": 0.09763296693563461}
+{"call": 53581, "smiles": "CCC(CC)C(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.3199406862258911, "best_so_far": 0.09763296693563461}
+{"call": 53582, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)nn1", "score": -0.8764533996582031, "best_so_far": 0.09763296693563461}
+{"call": 53583, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2ccccc2N)CC1", "score": -1.004789113998413, "best_so_far": 0.09763296693563461}
+{"call": 53584, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2ccccc2N)CC1", "score": -1.110224723815918, "best_so_far": 0.09763296693563461}
+{"call": 53585, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.1468679904937744, "best_so_far": 0.09763296693563461}
+{"call": 53586, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -0.9186188578605652, "best_so_far": 0.09763296693563461}
+{"call": 53587, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)cs1", "score": -0.8044102787971497, "best_so_far": 0.09763296693563461}
+{"call": 53588, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.0972092151641846, "best_so_far": 0.09763296693563461}
+{"call": 53589, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)c1", "score": -1.0104905366897583, "best_so_far": 0.09763296693563461}
+{"call": 53590, "smiles": "O=C(c1ccccc1F)N1CCC[C@@H](Oc2cccc(Cl)c2)C1", "score": -1.0172563791275024, "best_so_far": 0.09763296693563461}
+{"call": 53591, "smiles": "Cc1cccc(CN2CCN(C(=O)c3ccccc3F)CC2)c1", "score": -1.0858027935028076, "best_so_far": 0.09763296693563461}
+{"call": 53592, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1cccc(F)c1", "score": -0.5079984664916992, "best_so_far": 0.09763296693563461}
+{"call": 53593, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(F)c2)CCN1c1cccc(F)c1", "score": -0.4342166483402252, "best_so_far": 0.09763296693563461}
+{"call": 53594, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(F)c2)CCN1c1cccc(Cl)c1", "score": -0.45842161774635315, "best_so_far": 0.09763296693563461}
+{"call": 53595, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1cccc(F)c1", "score": -0.5026613473892212, "best_so_far": 0.09763296693563461}
+{"call": 53596, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1cccc(Cl)c1", "score": -0.43001002073287964, "best_so_far": 0.09763296693563461}
+{"call": 53597, "smiles": "Oc1ccc(NCc2csc(-c3ccc(F)cc3)n2)c(Cl)c1", "score": -0.7663306593894958, "best_so_far": 0.09763296693563461}
+{"call": 53598, "smiles": "Cc1ccc(-c2nc(CNc3ccc(F)cc3Cl)cs2)cc1", "score": -0.824510931968689, "best_so_far": 0.09763296693563461}
+{"call": 53599, "smiles": "Cc1ccc(-c2nc(CNc3ccc(F)cc3C)cs2)cc1", "score": -0.9484508633613586, "best_so_far": 0.09763296693563461}
+{"call": 53600, "smiles": "Fc1ccc(NCc2csc(-c3ccc(Br)cc3)n2)c(F)c1", "score": -0.5845105051994324, "best_so_far": 0.09763296693563461}
+{"call": 53601, "smiles": "O=C(Nc1cccc(F)c1F)c1ccc(-c2ccccc2)nn1", "score": -0.7922375202178955, "best_so_far": 0.09763296693563461}
+{"call": 53602, "smiles": "O=C(Nc1cccc(Br)c1F)N1CCN(c2ccccc2)CC1", "score": -0.9241698980331421, "best_so_far": 0.09763296693563461}
+{"call": 53603, "smiles": "Cc1nn(-c2ccccc2)cc1C(=O)Nc1cccc(Br)c1C", "score": -0.631720781326294, "best_so_far": 0.09763296693563461}
+{"call": 53604, "smiles": "O=C(Nc1cccc(Cl)c1F)c1cc(-c2ccccc2)ncn1", "score": -0.7516558766365051, "best_so_far": 0.09763296693563461}
+{"call": 53605, "smiles": "Cc1ccc(NCc2csc(-c3ccc(F)cc3)n2)c(C)c1", "score": -0.8544256687164307, "best_so_far": 0.09763296693563461}
+{"call": 53606, "smiles": "Cc1ccc(NCc2csc(-c3ccc(F)cc3)n2)c(C)c1", "score": -0.8537923693656921, "best_so_far": 0.09763296693563461}
+{"call": 53607, "smiles": "Fc1ccc(-c2nc(CNc3ccc(Br)cc3Cl)cs2)cc1", "score": -0.5608850717544556, "best_so_far": 0.09763296693563461}
+{"call": 53608, "smiles": "Cc1ccc(NCc2csc(-c3ccc(Cl)cc3)n2)c(C)c1", "score": -0.7587178945541382, "best_so_far": 0.09763296693563461}
+{"call": 53609, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.022748351097107, "best_so_far": 0.09763296693563461}
+{"call": 53610, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.9876524806022644, "best_so_far": 0.09763296693563461}
+{"call": 53611, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.08539879322052, "best_so_far": 0.09763296693563461}
+{"call": 53612, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)o1", "score": -1.2447705268859863, "best_so_far": 0.09763296693563461}
+{"call": 53613, "smiles": "Cc1cc(Cl)ccc1NCc1csc(-c2ccc(Cl)cc2)n1", "score": -0.6411054730415344, "best_so_far": 0.09763296693563461}
+{"call": 53614, "smiles": "Cc1ccc(NCc2csc(-c3ccc(Cl)cc3)n2)c(C)c1", "score": -0.7731152176856995, "best_so_far": 0.09763296693563461}
+{"call": 53615, "smiles": "Cc1ccc(NCc2csc(-c3ccc(Cl)cc3)n2)c(F)c1", "score": -0.8205834627151489, "best_so_far": 0.09763296693563461}
+{"call": 53616, "smiles": "Cc1cc(Cl)ccc1NCc1csc(-c2ccc(F)cc2)n1", "score": -0.7180787920951843, "best_so_far": 0.09763296693563461}
+{"call": 53617, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.2247031927108765, "best_so_far": 0.09763296693563461}
+{"call": 53618, "smiles": "O=C(NC1CCN(c2ccc(F)cn2)CC1)c1ccccc1Cl", "score": -0.784083902835846, "best_so_far": 0.09763296693563461}
+{"call": 53619, "smiles": "CC(C)CC(=O)N1CCC(NC(=O)c2ccccc2Br)CC1", "score": -0.9623149633407593, "best_so_far": 0.09763296693563461}
+{"call": 53620, "smiles": "O=C(NC1CCN(c2ccc(F)cn2)CC1)c1ccccc1F", "score": -0.8714945912361145, "best_so_far": 0.09763296693563461}
+{"call": 53621, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -0.8923524022102356, "best_so_far": 0.09763296693563461}
+{"call": 53622, "smiles": "Nc1ccccc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0565576553344727, "best_so_far": 0.09763296693563461}
+{"call": 53623, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0324087142944336, "best_so_far": 0.09763296693563461}
+{"call": 53624, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.043806552886963, "best_so_far": 0.09763296693563461}
+{"call": 53625, "smiles": "O=C(C1CC[NH+](Cc2ccccc2)CC1)N1CCCC[C@@H](O)C1", "score": -1.4318299293518066, "best_so_far": 0.09763296693563461}
+{"call": 53626, "smiles": "C[NH+]1CCC[C@@H](NC(=O)NCc2ccccc2)C1", "score": -1.6723551750183105, "best_so_far": 0.09763296693563461}
+{"call": 53627, "smiles": "O=C(Cc1ccccc1Br)NC1CCC(c2ccccc2)CC1", "score": -1.145714521408081, "best_so_far": 0.09763296693563461}
+{"call": 53628, "smiles": "Cc1ccc(CCN=C(O)CN2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1119459867477417, "best_so_far": 0.09763296693563461}
+{"call": 53629, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.199661135673523, "best_so_far": 0.09763296693563461}
+{"call": 53630, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1585649251937866, "best_so_far": 0.09763296693563461}
+{"call": 53631, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "score": -1.0389474630355835, "best_so_far": 0.09763296693563461}
+{"call": 53632, "smiles": "COc1ccc(NC(=O)C[NH+]2CCc3cc(O)ccc3C2)cc1", "score": -1.2101633548736572, "best_so_far": 0.09763296693563461}
+{"call": 53633, "smiles": "Cc1noc(C)c1C(=O)NCCCc1ccc(F)c(Br)c1", "score": -0.7924866080284119, "best_so_far": 0.09763296693563461}
+{"call": 53634, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -0.9296169281005859, "best_so_far": 0.09763296693563461}
+{"call": 53635, "smiles": "c1ccc(COc2ccc3ccc(-c4ccccc4)cc3c2)cc1", "score": -1.3074650764465332, "best_so_far": 0.09763296693563461}
+{"call": 53636, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1836297512054443, "best_so_far": 0.09763296693563461}
+{"call": 53637, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1685669422149658, "best_so_far": 0.09763296693563461}
+{"call": 53638, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.8344410061836243, "best_so_far": 0.09763296693563461}
+{"call": 53639, "smiles": "CC1(O)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.1753473281860352, "best_so_far": 0.09763296693563461}
+{"call": 53640, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4452488422393799, "best_so_far": 0.09763296693563461}
+{"call": 53641, "smiles": "N[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9156796336174011, "best_so_far": 0.09763296693563461}
+{"call": 53642, "smiles": "O=C(NC1CCC(c2ccccc2)CC1)C(=O)N1CCCC1", "score": -1.3862944841384888, "best_so_far": 0.09763296693563461}
+{"call": 53643, "smiles": "Nc1cc(CNc2ccc(-c3ccccc3)cc2)ccc1F", "score": -1.21134352684021, "best_so_far": 0.09763296693563461}
+{"call": 53644, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)nc1", "score": -0.9443863034248352, "best_so_far": 0.09763296693563461}
+{"call": 53645, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2cc(Cl)ccc2o1", "score": -1.0115638971328735, "best_so_far": 0.09763296693563461}
+{"call": 53646, "smiles": "CC(C)(C)C(=O)NCc1ccc(N2CCOC2=O)cc1", "score": -1.443727731704712, "best_so_far": 0.09763296693563461}
+{"call": 53647, "smiles": "Cc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.8994942903518677, "best_so_far": 0.09763296693563461}
+{"call": 53648, "smiles": "Cc1ccc(C(=O)N2CCCC[C@H]2Cc2csc(C)n2)o1", "score": -1.0030590295791626, "best_so_far": 0.09763296693563461}
+{"call": 53649, "smiles": "Fc1ccc([C@H]2CC[NH2+]C[C@H]2[NH2+]Cc2ccc(Br)cc2)cc1", "score": -1.0957260131835938, "best_so_far": 0.09763296693563461}
+{"call": 53650, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8525134921073914, "best_so_far": 0.09763296693563461}
+{"call": 53651, "smiles": "CC1CC[NH+](CC(=O)NC[C@H](O)c2ccc(Br)cc2)CC1", "score": -1.324877142906189, "best_so_far": 0.09763296693563461}
+{"call": 53652, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1777089834213257, "best_so_far": 0.09763296693563461}
+{"call": 53653, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)cn2)cc1", "score": -1.1367031335830688, "best_so_far": 0.09763296693563461}
+{"call": 53654, "smiles": "CCc1cccnc1N1CCN(C(=O)c2ccc(C)cc2)CC1", "score": -1.0814658403396606, "best_so_far": 0.09763296693563461}
+{"call": 53655, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "score": -1.227858066558838, "best_so_far": 0.09763296693563461}
+{"call": 53656, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1cccc(Cl)c1", "score": -1.2014144659042358, "best_so_far": 0.09763296693563461}
+{"call": 53657, "smiles": "C[NH+]1CCC[C@H](C(=O)NCC(C)(C)c2ccc(Br)cc2)C1", "score": -1.2147393226623535, "best_so_far": 0.09763296693563461}
+{"call": 53658, "smiles": "CC(C)C[C@H]1C[C@H](NC(=O)N2CC[C@H](C3CC3)C2)CCO1", "score": -1.3988336324691772, "best_so_far": 0.09763296693563461}
+{"call": 53659, "smiles": "CC(C)Cc1ccc(F)cc1NC(=O)N1CCO[C@H](C)C1", "score": -1.1475567817687988, "best_so_far": 0.09763296693563461}
+{"call": 53660, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](CC(C)C)CC2)cc1C", "score": -1.144043207168579, "best_so_far": 0.09763296693563461}
+{"call": 53661, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(Cl)cc1F", "score": -0.8659166097640991, "best_so_far": 0.09763296693563461}
+{"call": 53662, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.101056694984436, "best_so_far": 0.09763296693563461}
+{"call": 53663, "smiles": "N#Cc1ccc(NC(=O)c2ccc(N3CCCC3)nc2)cc1", "score": -1.2195026874542236, "best_so_far": 0.09763296693563461}
+{"call": 53664, "smiles": "C[C@H]1CCC[C@@H](NC(=O)c2ccc(N3CCCCCC3)cc2)C1", "score": -1.2454384565353394, "best_so_far": 0.09763296693563461}
+{"call": 53665, "smiles": "Cc1cc(NCc2ccccc2Br)n(-c2ccc(F)cc2)n1", "score": -0.7956629395484924, "best_so_far": 0.09763296693563461}
+{"call": 53666, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8318578004837036, "best_so_far": 0.09763296693563461}
+{"call": 53667, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9099339842796326, "best_so_far": 0.09763296693563461}
+{"call": 53668, "smiles": "Fc1ccccc1C[NH+]1C[C@H]2CC[NH+](C[C@H]3CCCCO3)C[C@H]2C1", "score": -1.0912405252456665, "best_so_far": 0.09763296693563461}
+{"call": 53669, "smiles": "C[NH+]1CCN(c2ccc(Cl)cc2)CC1", "score": -1.6649612188339233, "best_so_far": 0.09763296693563461}
+{"call": 53670, "smiles": "Cc1ccc(CNc2ccc(-c3cccc(F)c3)cc2)cc1", "score": -1.3034776449203491, "best_so_far": 0.09763296693563461}
+{"call": 53671, "smiles": "CN1CCN(c2ccc(OCc3ccc(Br)cc3)cc2)CC1", "score": -1.247692584991455, "best_so_far": 0.09763296693563461}
+{"call": 53672, "smiles": "CC1CCCN(C(=O)C(NCc2ccccc2)C(C)C)C1", "score": -1.3494261503219604, "best_so_far": 0.09763296693563461}
+{"call": 53673, "smiles": "C[C@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.060240387916565, "best_so_far": 0.09763296693563461}
+{"call": 53674, "smiles": "Fc1cc(C[NH+]2CCCC[C@H]2C[NH+]2CCOCC2)ccc1Br", "score": -1.158329963684082, "best_so_far": 0.09763296693563461}
+{"call": 53675, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0223829746246338, "best_so_far": 0.09763296693563461}
+{"call": 53676, "smiles": "[NH3+][C@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9611706733703613, "best_so_far": 0.09763296693563461}
+{"call": 53677, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCC([NH+]2CCCCC2)CC1", "score": -0.7272115349769592, "best_so_far": 0.09763296693563461}
+{"call": 53678, "smiles": "Cc1ccc(C(=O)N[C@H](C)CCc2ccc(O)cc2)cn1", "score": -1.3543683290481567, "best_so_far": 0.09763296693563461}
+{"call": 53679, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)C2)c(O)c1", "score": -1.1450824737548828, "best_so_far": 0.09763296693563461}
+{"call": 53680, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1Br", "score": -0.8892235159873962, "best_so_far": 0.09763296693563461}
+{"call": 53681, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.1543066501617432, "best_so_far": 0.09763296693563461}
+{"call": 53682, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "score": -0.829562783241272, "best_so_far": 0.09763296693563461}
+{"call": 53683, "smiles": "O=C(Nc1ccccn1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O", "score": -0.9670687913894653, "best_so_far": 0.09763296693563461}
+{"call": 53684, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.0334359407424927, "best_so_far": 0.09763296693563461}
+{"call": 53685, "smiles": "c1ccc(N2CC[NH+](Cc3nc([C@@H]4CCCCO4)no3)CC2)cc1", "score": -1.2823699712753296, "best_so_far": 0.09763296693563461}
+{"call": 53686, "smiles": "Brc1ccc(C[NH+]2CCC[C@H]2c2nc(C3CCC3)no2)cc1", "score": -0.9087320566177368, "best_so_far": 0.09763296693563461}
+{"call": 53687, "smiles": "C[C@H]1C[C@H](C)CN(C(=O)c2ccn(C[C@@H]3CCCO3)n2)C1", "score": -1.1511470079421997, "best_so_far": 0.09763296693563461}
+{"call": 53688, "smiles": "Cc1cc(OCC(=O)NC[C@@H]2CCCCO2)no1", "score": -1.6997679471969604, "best_so_far": 0.09763296693563461}
+{"call": 53689, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Br)cc1F", "score": -0.7153484225273132, "best_so_far": 0.09763296693563461}
+{"call": 53690, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCOCC3)CC2)c(F)c1", "score": -1.0575840473175049, "best_so_far": 0.09763296693563461}
+{"call": 53691, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9762921929359436, "best_so_far": 0.09763296693563461}
+{"call": 53692, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.0559463500976562, "best_so_far": 0.09763296693563461}
+{"call": 53693, "smiles": "Nc1ccccc1CNc1ccc(-c2nc3ccccc3[nH]2)cc1", "score": -0.8950890302658081, "best_so_far": 0.09763296693563461}
+{"call": 53694, "smiles": "Cn1cc(CNc2ccccc2Cl)c(-c2ccc(F)cc2)n1", "score": -0.9056726098060608, "best_so_far": 0.09763296693563461}
+{"call": 53695, "smiles": "Cc1ccc(-n2nc(C)cc2NCc2ccccc2Cl)cc1", "score": -0.8849517107009888, "best_so_far": 0.09763296693563461}
+{"call": 53696, "smiles": "Cn1cc(CNc2ccccc2F)c(-c2ccc(F)cc2)n1", "score": -0.8911322355270386, "best_so_far": 0.09763296693563461}
+{"call": 53697, "smiles": "C[C@@H]1CN(c2ccc(NC(=O)c3ccccc3)cc2)[C@H](C)CO1", "score": -1.2900100946426392, "best_so_far": 0.09763296693563461}
+{"call": 53698, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)c1ccccc1", "score": -1.008061170578003, "best_so_far": 0.09763296693563461}
+{"call": 53699, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9651076793670654, "best_so_far": 0.09763296693563461}
+{"call": 53700, "smiles": "Cc1cccc(C)c1-c1ccc(NC(=O)c2ccccc2)cc1", "score": -1.1135941743850708, "best_so_far": 0.09763296693563461}
+{"call": 53701, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.172417163848877, "best_so_far": 0.09763296693563461}
+{"call": 53702, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2O)CC1", "score": -1.2160929441452026, "best_so_far": 0.09763296693563461}
+{"call": 53703, "smiles": "Nc1ccccc1N1CCC(C(=O)Nc2ccc(Cl)nc2)CC1", "score": -0.8154796957969666, "best_so_far": 0.09763296693563461}
+{"call": 53704, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9900975823402405, "best_so_far": 0.09763296693563461}
+{"call": 53705, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)nc2)c(F)c1", "score": -1.035691738128662, "best_so_far": 0.09763296693563461}
+{"call": 53706, "smiles": "O=C(C1CCCCC1)N1CCC(N[C@H]2CC2C2CCOCC2)C1", "score": -1.1530200242996216, "best_so_far": 0.09763296693563461}
+{"call": 53707, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)nc2)c(C)c1", "score": -0.9970961213111877, "best_so_far": 0.09763296693563461}
+{"call": 53708, "smiles": "Cc1ccc(N)c(C(=O)Nc2ccc(N3CCCCC3)cc2)c1", "score": -1.1677136421203613, "best_so_far": 0.09763296693563461}
+{"call": 53709, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.3033212423324585, "best_so_far": 0.09763296693563461}
+{"call": 53710, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8844590187072754, "best_so_far": 0.09763296693563461}
+{"call": 53711, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.1762917041778564, "best_so_far": 0.09763296693563461}
+{"call": 53712, "smiles": "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9058027863502502, "best_so_far": 0.09763296693563461}
+{"call": 53713, "smiles": "CC(=O)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)no1", "score": -1.033568263053894, "best_so_far": 0.09763296693563461}
+{"call": 53714, "smiles": "c1ccc(-c2ccc(Cc3noc([C@@H]4CCCOC4)n3)cc2)cc1", "score": -1.2683136463165283, "best_so_far": 0.09763296693563461}
+{"call": 53715, "smiles": "Ic1ccc(-c2noc([C@@H]3CCC[NH+]3CC3CCC3)n2)cc1", "score": -0.8679385781288147, "best_so_far": 0.09763296693563461}
+{"call": 53716, "smiles": "Clc1ccc(-c2noc([C@@H]3CCC[NH+]3CC3CCC3)n2)cc1", "score": -0.9024528861045837, "best_so_far": 0.09763296693563461}
+{"call": 53717, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3N)CC2)cc1", "score": -1.048714280128479, "best_so_far": 0.09763296693563461}
+{"call": 53718, "smiles": "Nc1ccccc1N1CCC(NC(=O)c2ccc(Br)cc2)CC1", "score": -0.8942583203315735, "best_so_far": 0.09763296693563461}
+{"call": 53719, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cn1", "score": -0.9565830230712891, "best_so_far": 0.09763296693563461}
+{"call": 53720, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9209964871406555, "best_so_far": 0.09763296693563461}
+{"call": 53721, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(O)cc1F", "score": -0.9317647218704224, "best_so_far": 0.09763296693563461}
+{"call": 53722, "smiles": "Nc1ccc(Cl)cc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.7596133947372437, "best_so_far": 0.09763296693563461}
+{"call": 53723, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Br)cc1O", "score": -0.8491255044937134, "best_so_far": 0.09763296693563461}
+{"call": 53724, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(F)ccc1Cl", "score": -0.7359978556632996, "best_so_far": 0.09763296693563461}
+{"call": 53725, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3N)CC2)cc1", "score": -1.2051607370376587, "best_so_far": 0.09763296693563461}
+{"call": 53726, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.993429958820343, "best_so_far": 0.09763296693563461}
+{"call": 53727, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cc1", "score": -1.044636845588684, "best_so_far": 0.09763296693563461}
+{"call": 53728, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.983364462852478, "best_so_far": 0.09763296693563461}
+{"call": 53729, "smiles": "Brc1ccc(-c2noc([C@@H]3CCC[NH+]3CC3CCC3)n2)cc1", "score": -0.8743695616722107, "best_so_far": 0.09763296693563461}
+{"call": 53730, "smiles": "Oc1ccc(-c2noc([C@@H]3CCC[NH+]3CC3CCC3)n2)cc1", "score": -1.1119024753570557, "best_so_far": 0.09763296693563461}
+{"call": 53731, "smiles": "Cc1ccc(-c2noc([C@@H]3CCC[NH+]3CC3CCC3)n2)cc1", "score": -1.036052942276001, "best_so_far": 0.09763296693563461}
+{"call": 53732, "smiles": "Brc1ccc(-c2noc([C@@H]3CCC[NH+]3CC3CCC3)n2)cc1", "score": -0.9798328876495361, "best_so_far": 0.09763296693563461}
+{"call": 53733, "smiles": "Nc1ncccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.8946815133094788, "best_so_far": 0.09763296693563461}
+{"call": 53734, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0292017459869385, "best_so_far": 0.09763296693563461}
+{"call": 53735, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.964127779006958, "best_so_far": 0.09763296693563461}
+{"call": 53736, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.2550945281982422, "best_so_far": 0.09763296693563461}
+{"call": 53737, "smiles": "Cc1cc(NCc2ccccc2Cl)n(-c2ccc(Cl)cc2)n1", "score": -0.7560469508171082, "best_so_far": 0.09763296693563461}
+{"call": 53738, "smiles": "Cc1ccc(-n2nc(NCc3ccccc3Cl)cc2C)cc1", "score": -0.8916467428207397, "best_so_far": 0.09763296693563461}
+{"call": 53739, "smiles": "Cc1nnc(NCc2ccccc2Br)n1-c1ccc(F)cc1", "score": -0.6474828720092773, "best_so_far": 0.09763296693563461}
+{"call": 53740, "smiles": "Cn1cc(NCc2ccccc2Cl)c(-c2ccc(Cl)cc2)n1", "score": -0.7376661896705627, "best_so_far": 0.09763296693563461}
+{"call": 53741, "smiles": "Cn1cc(CNc2ccccc2O)c(-c2ccc(F)cc2)n1", "score": -1.0025577545166016, "best_so_far": 0.09763296693563461}
+{"call": 53742, "smiles": "Cn1cc(CNc2ccccc2F)c(-c2ccc(F)cc2)n1", "score": -0.876874566078186, "best_so_far": 0.09763296693563461}
+{"call": 53743, "smiles": "Cn1cc(CNc2ccccc2F)c(-c2ccc(Cl)cc2)n1", "score": -0.8178107738494873, "best_so_far": 0.09763296693563461}
+{"call": 53744, "smiles": "Cc1ccccc1NCc1cn(C)nc1-c1ccc(Cl)cc1", "score": -0.9864845871925354, "best_so_far": 0.09763296693563461}
+{"call": 53745, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.920251190662384, "best_so_far": 0.09763296693563461}
+{"call": 53746, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cn1", "score": -0.9365791082382202, "best_so_far": 0.09763296693563461}
+{"call": 53747, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3F)C2)nc1", "score": -1.149523138999939, "best_so_far": 0.09763296693563461}
+{"call": 53748, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(Cl)cc1", "score": -0.8594971895217896, "best_so_far": 0.09763296693563461}
+{"call": 53749, "smiles": "Cc1ccccc1CNc1ccc(-c2nc3ccccc3o2)cc1", "score": -1.0287154912948608, "best_so_far": 0.09763296693563461}
+{"call": 53750, "smiles": "Oc1ccccc1CNc1ccc(-c2nc3ccccc3[nH]2)cc1", "score": -0.965100109577179, "best_so_far": 0.09763296693563461}
+{"call": 53751, "smiles": "Fc1ccccc1CNc1ccc(-c2nc3ccccc3[nH]2)cc1", "score": -0.8809090256690979, "best_so_far": 0.09763296693563461}
+{"call": 53752, "smiles": "Fc1ccccc1CNc1ccc(-c2nc3ccccc3o2)cc1", "score": -0.97614985704422, "best_so_far": 0.09763296693563461}
+{"call": 53753, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1", "score": -1.0182098150253296, "best_so_far": 0.09763296693563461}
+{"call": 53754, "smiles": "O=C(Nc1ccc(N2CCC(O)CC2)cc1)c1ccccc1Cl", "score": -1.0506514310836792, "best_so_far": 0.09763296693563461}
+{"call": 53755, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "score": -1.3754401206970215, "best_so_far": 0.09763296693563461}
+{"call": 53756, "smiles": "[O-]c1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4447661638259888, "best_so_far": 0.09763296693563461}
+{"call": 53757, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(N)c1", "score": -1.1354167461395264, "best_so_far": 0.09763296693563461}
+{"call": 53758, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2217086553573608, "best_so_far": 0.09763296693563461}
+{"call": 53759, "smiles": "Nc1ccc(NC(=O)c2ccccc2N2CCCC2=O)cc1", "score": -1.1449716091156006, "best_so_far": 0.09763296693563461}
+{"call": 53760, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)CC1)c1ccc(Cl)cc1", "score": -1.1854040622711182, "best_so_far": 0.09763296693563461}
+{"call": 53761, "smiles": "Cc1cc([O-])ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.3030320405960083, "best_so_far": 0.09763296693563461}
+{"call": 53762, "smiles": "COC1CCC(C(=O)N2CCN(c3ccc(O)cc3)CC2)CC1", "score": -1.154311180114746, "best_so_far": 0.09763296693563461}
+{"call": 53763, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.9951895475387573, "best_so_far": 0.09763296693563461}
+{"call": 53764, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(CC(F)(F)F)C1", "score": -1.0739238262176514, "best_so_far": 0.09763296693563461}
+{"call": 53765, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3319090604782104, "best_so_far": 0.09763296693563461}
+{"call": 53766, "smiles": "O=C(NC[C@@H]1COc2ccccc2O1)c1cc2ccccc2[nH]1", "score": -1.1946043968200684, "best_so_far": 0.09763296693563461}
+{"call": 53767, "smiles": "O=C(Cc1c[nH]c2ccc(Br)cc12)NCc1ccccc1", "score": -1.219759225845337, "best_so_far": 0.09763296693563461}
+{"call": 53768, "smiles": "Nc1ccc(N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1", "score": -1.023690104484558, "best_so_far": 0.09763296693563461}
+{"call": 53769, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(C(=O)[O-])cc2)C[C@@H](C)S1", "score": -1.0927287340164185, "best_so_far": 0.09763296693563461}
+{"call": 53770, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "score": -0.8945924639701843, "best_so_far": 0.09763296693563461}
+{"call": 53771, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Br)cc3)nn2)cc1", "score": -0.903113067150116, "best_so_far": 0.09763296693563461}
+{"call": 53772, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(O)c3)cc2[nH]1", "score": -1.0608958005905151, "best_so_far": 0.09763296693563461}
+{"call": 53773, "smiles": "Cc1cccc2c1C(=O)O[C@@H]2CC(=O)NCc1ccc(Cl)cc1", "score": -0.9165112972259521, "best_so_far": 0.09763296693563461}
+{"call": 53774, "smiles": "C[NH+]1CCC[C@@H](C(=O)N2CC[NH+](CCc3ccccc3)CC2)C1", "score": -1.3966357707977295, "best_so_far": 0.09763296693563461}
+{"call": 53775, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.0906846523284912, "best_so_far": 0.09763296693563461}
+{"call": 53776, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(I)cc1", "score": -1.239462971687317, "best_so_far": 0.09763296693563461}
+{"call": 53777, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975715637207031, "best_so_far": 0.09763296693563461}
+{"call": 53778, "smiles": "[NH3+][C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9496973752975464, "best_so_far": 0.09763296693563461}
+{"call": 53779, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(N2CCCC2=O)CC1", "score": -1.0657671689987183, "best_so_far": 0.09763296693563461}
+{"call": 53780, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1017401218414307, "best_so_far": 0.09763296693563461}
+{"call": 53781, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1ccc(C2CCCC2)cc1", "score": -1.1921006441116333, "best_so_far": 0.09763296693563461}
+{"call": 53782, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.093070387840271, "best_so_far": 0.09763296693563461}
+{"call": 53783, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.154361605644226, "best_so_far": 0.09763296693563461}
+{"call": 53784, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1823124885559082, "best_so_far": 0.09763296693563461}
+{"call": 53785, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.0797746181488037, "best_so_far": 0.09763296693563461}
+{"call": 53786, "smiles": "Brc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -0.9980157017707825, "best_so_far": 0.09763296693563461}
+{"call": 53787, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.203749179840088, "best_so_far": 0.09763296693563461}
+{"call": 53788, "smiles": "O=C(O)C1CCN(C(=O)CNc2ccc(F)cc2)CC1", "score": -1.4024921655654907, "best_so_far": 0.09763296693563461}
+{"call": 53789, "smiles": "Cc1ccoc1C(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1", "score": -1.0877594947814941, "best_so_far": 0.09763296693563461}
+{"call": 53790, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(S)cc1O", "score": -1.138910174369812, "best_so_far": 0.09763296693563461}
+{"call": 53791, "smiles": "Cc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.2726759910583496, "best_so_far": 0.09763296693563461}
+{"call": 53792, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0830563306808472, "best_so_far": 0.09763296693563461}
+{"call": 53793, "smiles": "O=C(Nc1cc(-c2ccc(Cl)cc2)ccc1I)c1ccccc1", "score": -0.8493894934654236, "best_so_far": 0.09763296693563461}
+{"call": 53794, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.2587615251541138, "best_so_far": 0.09763296693563461}
+{"call": 53795, "smiles": "Cc1ccc(N2CCC(OCc3ccc(F)cc3)CC2)cc1", "score": -1.352660894393921, "best_so_far": 0.09763296693563461}
+{"call": 53796, "smiles": "C[C@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -0.9811581969261169, "best_so_far": 0.09763296693563461}
+{"call": 53797, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0663477182388306, "best_so_far": 0.09763296693563461}
+{"call": 53798, "smiles": "O=C(CCc1ccc(Br)cc1)NCc1ccc(F)cc1F", "score": -1.1546157598495483, "best_so_far": 0.09763296693563461}
+{"call": 53799, "smiles": "O=C(CN1CCCC1=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.50263512134552, "best_so_far": 0.09763296693563461}
+{"call": 53800, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)no1", "score": -1.0981158018112183, "best_so_far": 0.09763296693563461}
+{"call": 53801, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)no1", "score": -1.0237984657287598, "best_so_far": 0.09763296693563461}
+{"call": 53802, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3ccccc3)C2=O)cc1", "score": -1.21401846408844, "best_so_far": 0.09763296693563461}
+{"call": 53803, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1c[nH]c2cccnc12", "score": -0.8935108184814453, "best_so_far": 0.09763296693563461}
+{"call": 53804, "smiles": "O=C(Nc1ccc(Br)cc1F)[C@@H]1C[NH2+]CC[C@@H]1c1ccccc1", "score": -0.8182313442230225, "best_so_far": 0.09763296693563461}
+{"call": 53805, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2s1", "score": -0.12041265517473221, "best_so_far": 0.09763296693563461}
+{"call": 53806, "smiles": "Nc1ccc(C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)cc2Cl)cn1", "score": -0.5969625115394592, "best_so_far": 0.09763296693563461}
+{"call": 53807, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1201246976852417, "best_so_far": 0.09763296693563461}
+{"call": 53808, "smiles": "Cc1ccc(C(=O)N2CC[NH+](C[C@H]3CCCOC3)CC2)c(Cl)c1", "score": -1.0344326496124268, "best_so_far": 0.09763296693563461}
+{"call": 53809, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.949143648147583, "best_so_far": 0.09763296693563461}
+{"call": 53810, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)ns1", "score": -1.0093350410461426, "best_so_far": 0.09763296693563461}
+{"call": 53811, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1csc(-c2ccccc2)n1", "score": -1.0518685579299927, "best_so_far": 0.09763296693563461}
+{"call": 53812, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2n1", "score": -0.6336174607276917, "best_so_far": 0.09763296693563461}
+{"call": 53813, "smiles": "[NH3+][C@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9483678340911865, "best_so_far": 0.09763296693563461}
+{"call": 53814, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9622885584831238, "best_so_far": 0.09763296693563461}
+{"call": 53815, "smiles": "Cc1ccc(CNC(=O)N2CCc3cnn(C)c3C2)cc1", "score": -0.9694884419441223, "best_so_far": 0.09763296693563461}
+{"call": 53816, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H](C)Cc1ccc(Br)cc1", "score": -0.9451537728309631, "best_so_far": 0.09763296693563461}
+{"call": 53817, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.5124387145042419, "best_so_far": 0.09763296693563461}
+{"call": 53818, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.2153156995773315, "best_so_far": 0.09763296693563461}
+{"call": 53819, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -1.0574588775634766, "best_so_far": 0.09763296693563461}
+{"call": 53820, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0174607038497925, "best_so_far": 0.09763296693563461}
+{"call": 53821, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9163452386856079, "best_so_far": 0.09763296693563461}
+{"call": 53822, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.1424922943115234, "best_so_far": 0.09763296693563461}
+{"call": 53823, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccn2)CC1", "score": -0.8575815558433533, "best_so_far": 0.09763296693563461}
+{"call": 53824, "smiles": "O=C(NC1(c2ccc(Cl)cc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.7967312932014465, "best_so_far": 0.09763296693563461}
+{"call": 53825, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846563577651978, "best_so_far": 0.09763296693563461}
+{"call": 53826, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1080162525177002, "best_so_far": 0.09763296693563461}
+{"call": 53827, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.7494927048683167, "best_so_far": 0.09763296693563461}
+{"call": 53828, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1076794862747192, "best_so_far": 0.09763296693563461}
+{"call": 53829, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCCC[C@H]1c1ccccc1", "score": -0.8765712976455688, "best_so_far": 0.09763296693563461}
+{"call": 53830, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1I", "score": -0.9453718066215515, "best_so_far": 0.09763296693563461}
+{"call": 53831, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2F)c(-c2ccccc2)nn1", "score": -0.7393879890441895, "best_so_far": 0.09763296693563461}
+{"call": 53832, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Br)c1", "score": -0.9374373555183411, "best_so_far": 0.09763296693563461}
+{"call": 53833, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0750876665115356, "best_so_far": 0.09763296693563461}
+{"call": 53834, "smiles": "Fc1ccc(CNc2cc(-c3ccccc3)nc(Cl)n2)cc1", "score": -0.9773507714271545, "best_so_far": 0.09763296693563461}
+{"call": 53835, "smiles": "O=C1CC(NCc2ccccc2)CN1c1ccc(O)cc1", "score": -1.5542302131652832, "best_so_far": 0.09763296693563461}
+{"call": 53836, "smiles": "Cc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.0411019325256348, "best_so_far": 0.09763296693563461}
+{"call": 53837, "smiles": "O=C1CN(c2ccc(NC(=O)c3ccccc3)cc2)CCN1", "score": -1.4059091806411743, "best_so_far": 0.09763296693563461}
+{"call": 53838, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(F)ccc1F", "score": -1.0377755165100098, "best_so_far": 0.09763296693563461}
+{"call": 53839, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1564842462539673, "best_so_far": 0.09763296693563461}
+{"call": 53840, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2994437217712402, "best_so_far": 0.09763296693563461}
+{"call": 53841, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9869789481163025, "best_so_far": 0.09763296693563461}
+{"call": 53842, "smiles": "O=C(Nc1ccc(-c2ccccc2F)cc1)c1ccc(I)cn1", "score": -0.7978196144104004, "best_so_far": 0.09763296693563461}
+{"call": 53843, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2Cl)C1)c1ccc(F)cc1", "score": -0.9944214224815369, "best_so_far": 0.09763296693563461}
+{"call": 53844, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2540708780288696, "best_so_far": 0.09763296693563461}
+{"call": 53845, "smiles": "C[NH+]1CCC[C@H](C(=O)NC2CC(c3ccc(Br)cc3)C2)C1", "score": -1.02279794216156, "best_so_far": 0.09763296693563461}
+{"call": 53846, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1299972534179688, "best_so_far": 0.09763296693563461}
+{"call": 53847, "smiles": "Cc1cc(C(=O)N2CCC[C@@H]2Cc2ccc(Cl)cc2)n[nH]1", "score": -1.060579538345337, "best_so_far": 0.09763296693563461}
+{"call": 53848, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(Cl)c1", "score": -0.6625324487686157, "best_so_far": 0.09763296693563461}
+{"call": 53849, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)oc4c3)CC2)c(C)c1", "score": -0.5024529695510864, "best_so_far": 0.09763296693563461}
+{"call": 53850, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2s1", "score": -0.1211588978767395, "best_so_far": 0.09763296693563461}
+{"call": 53851, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2[nH]1", "score": -0.20681513845920563, "best_so_far": 0.09763296693563461}
+{"call": 53852, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2[NH3+])c(-c2ccccc2)nn1", "score": -0.8020644783973694, "best_so_far": 0.09763296693563461}
+{"call": 53853, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2F)c(-c2ccccc2)n1", "score": -0.9595999717712402, "best_so_far": 0.09763296693563461}
+{"call": 53854, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)c1cc(=O)[nH]n1-c1ccccc1", "score": -1.1609824895858765, "best_so_far": 0.09763296693563461}
+{"call": 53855, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1cc(F)ccc1-c1ccccc1", "score": -0.9789894223213196, "best_so_far": 0.09763296693563461}
+{"call": 53856, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.8108126521110535, "best_so_far": 0.09763296693563461}
+{"call": 53857, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8206892013549805, "best_so_far": 0.09763296693563461}
+{"call": 53858, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.4913371205329895, "best_so_far": 0.09763296693563461}
+{"call": 53859, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4572197198867798, "best_so_far": 0.09763296693563461}
+{"call": 53860, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H]2c2ccc(F)cc2F)cn1", "score": -0.8503289818763733, "best_so_far": 0.09763296693563461}
+{"call": 53861, "smiles": "O=C(NC1(c2ccc(F)cc2Cl)CC1)c1cccc(F)c1", "score": -0.9279919862747192, "best_so_far": 0.09763296693563461}
+{"call": 53862, "smiles": "O=C(N[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1", "score": -0.6048672795295715, "best_so_far": 0.09763296693563461}
+{"call": 53863, "smiles": "O=C(NC1(c2ccc(F)cc2F)CC1)c1ccc(Cl)cc1", "score": -0.8090494871139526, "best_so_far": 0.09763296693563461}
+{"call": 53864, "smiles": "O=C(Nc1ccc(-c2ccccc2F)cc1)c1ccc(O)cc1", "score": -1.1269570589065552, "best_so_far": 0.09763296693563461}
+{"call": 53865, "smiles": "Cc1nn(C)cc1C(=O)Nc1ccc(-c2ccccc2F)cc1", "score": -0.9037495851516724, "best_so_far": 0.09763296693563461}
+{"call": 53866, "smiles": "O=C(Nc1ccc(-c2ccccc2F)cc1)c1ccc(Br)cn1", "score": -0.8633336424827576, "best_so_far": 0.09763296693563461}
+{"call": 53867, "smiles": "O=C(Nc1ccc(-c2ccccc2F)cc1)c1cccc(Cl)c1", "score": -0.9778566956520081, "best_so_far": 0.09763296693563461}
+{"call": 53868, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccn2)CC1", "score": -0.9193155169487, "best_so_far": 0.09763296693563461}
+{"call": 53869, "smiles": "Cc1cc(O)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.1380153894424438, "best_so_far": 0.09763296693563461}
+{"call": 53870, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.139910340309143, "best_so_far": 0.09763296693563461}
+{"call": 53871, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccn2)CC1", "score": -1.0091991424560547, "best_so_far": 0.09763296693563461}
+{"call": 53872, "smiles": "Nc1cc(F)ccc1C(=O)N[C@H]1CCCO[C@H]1c1ccccc1", "score": -1.0569759607315063, "best_so_far": 0.09763296693563461}
+{"call": 53873, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH2+]C[C@@H]1c1ccccc1", "score": -0.9291369318962097, "best_so_far": 0.09763296693563461}
+{"call": 53874, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1123683452606201, "best_so_far": 0.09763296693563461}
+{"call": 53875, "smiles": "Nc1cc(O)ccc1C(=O)N[C@H]1CC[NH2+]C[C@@H]1c1ccccc1", "score": -1.024526834487915, "best_so_far": 0.09763296693563461}
+{"call": 53876, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.048824429512024, "best_so_far": 0.09763296693563461}
+{"call": 53877, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9741562008857727, "best_so_far": 0.09763296693563461}
+{"call": 53878, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ccccc2)CC1", "score": -0.8275437951087952, "best_so_far": 0.09763296693563461}
+{"call": 53879, "smiles": "Cc1cc(O)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.1385647058486938, "best_so_far": 0.09763296693563461}
+{"call": 53880, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3751410245895386, "best_so_far": 0.09763296693563461}
+{"call": 53881, "smiles": "O=C(c1ccc(Cl)cc1)N1CC(Oc2ccc(F)cc2)C1", "score": -1.191332221031189, "best_so_far": 0.09763296693563461}
+{"call": 53882, "smiles": "Cc1ccc(C(=O)NC[C@H]2CCC(=O)N(C)C2)c(C)c1", "score": -1.0914485454559326, "best_so_far": 0.09763296693563461}
+{"call": 53883, "smiles": "COC(=O)c1ccc(NC(=O)C2CCCCC2)cc1", "score": -1.5935319662094116, "best_so_far": 0.09763296693563461}
+{"call": 53884, "smiles": "CCCOc1ccc(NCc2ccc(C)cc2)cc1", "score": -1.6458828449249268, "best_so_far": 0.09763296693563461}
+{"call": 53885, "smiles": "Cc1cc(NC(=O)c2csc(-c3cccs3)n2)ccc1Cl", "score": -0.7852250337600708, "best_so_far": 0.09763296693563461}
+{"call": 53886, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(I)cc1F", "score": -0.8382889628410339, "best_so_far": 0.09763296693563461}
+{"call": 53887, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cn1", "score": -1.1672533750534058, "best_so_far": 0.09763296693563461}
+{"call": 53888, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125276327133179, "best_so_far": 0.09763296693563461}
+{"call": 53889, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1483925580978394, "best_so_far": 0.09763296693563461}
+{"call": 53890, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0080629587173462, "best_so_far": 0.09763296693563461}
+{"call": 53891, "smiles": "Cc1nc(NCc2ccc(F)cc2)cc(-c2ccccc2)n1", "score": -0.9890401363372803, "best_so_far": 0.09763296693563461}
+{"call": 53892, "smiles": "O=C(Nc1ccc(F)nc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0521037578582764, "best_so_far": 0.09763296693563461}
+{"call": 53893, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cn1", "score": -1.0556689500808716, "best_so_far": 0.09763296693563461}
+{"call": 53894, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)n[nH]1", "score": -0.9070696234703064, "best_so_far": 0.09763296693563461}
+{"call": 53895, "smiles": "O=C(N[C@H]1CN(c2ccccc2)CC1=O)c1ccc(Cl)cc1", "score": -1.2464791536331177, "best_so_far": 0.09763296693563461}
+{"call": 53896, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.1697568893432617, "best_so_far": 0.09763296693563461}
+{"call": 53897, "smiles": "COc1cccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "score": -1.0287346839904785, "best_so_far": 0.09763296693563461}
+{"call": 53898, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)nn1", "score": -0.6344095468521118, "best_so_far": 0.09763296693563461}
+{"call": 53899, "smiles": "COC(=O)N1CCCC2(C1)C[NH+](Cc1ccc(F)cc1)C2", "score": -1.5484400987625122, "best_so_far": 0.09763296693563461}
+{"call": 53900, "smiles": "CC(=O)NC1CCN(C(=O)Cc2ccc(Cl)cc2)CC1", "score": -1.3989973068237305, "best_so_far": 0.09763296693563461}
+{"call": 53901, "smiles": "CC[NH+]1CCC[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -0.918701171875, "best_so_far": 0.09763296693563461}
+{"call": 53902, "smiles": "C[C@@H](CC(=O)NCc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.318822979927063, "best_so_far": 0.09763296693563461}
+{"call": 53903, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9675712585449219, "best_so_far": 0.09763296693563461}
+{"call": 53904, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCCCC1", "score": -1.0420929193496704, "best_so_far": 0.09763296693563461}
+{"call": 53905, "smiles": "CC(C)CC(=O)N1CCC([NH2+]Cc2ccc(Br)cc2)CC1", "score": -1.2720671892166138, "best_so_far": 0.09763296693563461}
+{"call": 53906, "smiles": "CCC(C)(C)C(=O)Nc1cccc(C[NH+]2CCOCC2)c1", "score": -1.5387905836105347, "best_so_far": 0.09763296693563461}
+{"call": 53907, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.2051414251327515, "best_so_far": 0.09763296693563461}
+{"call": 53908, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2745859622955322, "best_so_far": 0.09763296693563461}
+{"call": 53909, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.2055007219314575, "best_so_far": 0.09763296693563461}
+{"call": 53910, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2[O-])CC1", "score": -1.061624526977539, "best_so_far": 0.09763296693563461}
+{"call": 53911, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1", "score": -1.385306477546692, "best_so_far": 0.09763296693563461}
+{"call": 53912, "smiles": "O=C(Nc1ccncc1F)N1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.8681555390357971, "best_so_far": 0.09763296693563461}
+{"call": 53913, "smiles": "O=C(NC1CCC(C(O)=NC2CCCCC2)CC1)c1ccc(Br)cc1", "score": -0.8987237215042114, "best_so_far": 0.09763296693563461}
+{"call": 53914, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2ccc(F)cc2)nc1", "score": -1.005587100982666, "best_so_far": 0.09763296693563461}
+{"call": 53915, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3425160646438599, "best_so_far": 0.09763296693563461}
+{"call": 53916, "smiles": "O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccccc1F", "score": -0.41463470458984375, "best_so_far": 0.09763296693563461}
+{"call": 53917, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.090681791305542, "best_so_far": 0.09763296693563461}
+{"call": 53918, "smiles": "O=C(Nc1nc(C2CCCCC2)cs1)N1CCc2[nH]ccc2C1", "score": -0.7971371412277222, "best_so_far": 0.09763296693563461}
+{"call": 53919, "smiles": "O=C(Nc1ccn(-c2ccc(Cl)c(Cl)c2)n1)c1ccc[nH]1", "score": -0.856777548789978, "best_so_far": 0.09763296693563461}
+{"call": 53920, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43839913606643677, "best_so_far": 0.09763296693563461}
+{"call": 53921, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1ccccc1Br", "score": -0.9519697427749634, "best_so_far": 0.09763296693563461}
+{"call": 53922, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1053532361984253, "best_so_far": 0.09763296693563461}
+{"call": 53923, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCc2cc(O)ccc2C1", "score": -0.7758381962776184, "best_so_far": 0.09763296693563461}
+{"call": 53924, "smiles": "O=C(N[C@@H]1CCC[C@@H]1c1ccc(F)cc1)N1CC[C@@H](F)C1", "score": -1.0842703580856323, "best_so_far": 0.09763296693563461}
+{"call": 53925, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "score": -1.0755847692489624, "best_so_far": 0.09763296693563461}
+{"call": 53926, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCOCC2)cc1", "score": -0.968851625919342, "best_so_far": 0.09763296693563461}
+{"call": 53927, "smiles": "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(O)cc1", "score": -1.3126270771026611, "best_so_far": 0.09763296693563461}
+{"call": 53928, "smiles": "O=C([C@H]1CCCCC1(F)F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1301865577697754, "best_so_far": 0.09763296693563461}
+{"call": 53929, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2603332996368408, "best_so_far": 0.09763296693563461}
+{"call": 53930, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(C)c(F)c3)CC2)cc1", "score": -0.45074987411499023, "best_so_far": 0.09763296693563461}
+{"call": 53931, "smiles": "CCN1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.033881664276123, "best_so_far": 0.09763296693563461}
+{"call": 53932, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)[C@H]1CCCC[C@@H]1F", "score": -0.8175367712974548, "best_so_far": 0.09763296693563461}
+{"call": 53933, "smiles": "Cc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)no1", "score": -1.0802065134048462, "best_so_far": 0.09763296693563461}
+{"call": 53934, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.2643463611602783, "best_so_far": 0.09763296693563461}
+{"call": 53935, "smiles": "Cc1ccc(C(=O)NC2CCN(C(=O)C(C)C)CC2)c(F)c1", "score": -0.8181028366088867, "best_so_far": 0.09763296693563461}
+{"call": 53936, "smiles": "Cc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.2265501022338867, "best_so_far": 0.09763296693563461}
+{"call": 53937, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4517459869384766, "best_so_far": 0.09763296693563461}
+{"call": 53938, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3555972576141357, "best_so_far": 0.09763296693563461}
+{"call": 53939, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3433969020843506, "best_so_far": 0.09763296693563461}
+{"call": 53940, "smiles": "C[C@H]1CN(C(=O)N[C@H]2CC2(C)C)CC[C@H]1c1ccccc1", "score": -1.1037358045578003, "best_so_far": 0.09763296693563461}
+{"call": 53941, "smiles": "Cc1ccc(C(=O)NCC(=O)N2CCC(C)CC2)cc1", "score": -1.414254903793335, "best_so_far": 0.09763296693563461}
+{"call": 53942, "smiles": "C[NH+]1CCC[C@@H](C(=O)NCc2ccc3c(c2)OCCO3)C1", "score": -1.3581911325454712, "best_so_far": 0.09763296693563461}
+{"call": 53943, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2)CC1", "score": -1.0492162704467773, "best_so_far": 0.09763296693563461}
+{"call": 53944, "smiles": "Cc1csc(NC(=O)c2ccc(F)cc2-c2nn[n-]n2)n1", "score": -0.7409489154815674, "best_so_far": 0.09763296693563461}
+{"call": 53945, "smiles": "Nc1cccnc1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1", "score": -0.4654500484466553, "best_so_far": 0.09763296693563461}
+{"call": 53946, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1", "score": -0.4749601185321808, "best_so_far": 0.09763296693563461}
+{"call": 53947, "smiles": "O=C(Nc1nnc(-c2ccc(F)cc2F)s1)c1ncccc1Cl", "score": -0.3686377704143524, "best_so_far": 0.09763296693563461}
+{"call": 53948, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.46439823508262634, "best_so_far": 0.09763296693563461}
+{"call": 53949, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4000726044178009, "best_so_far": 0.09763296693563461}
+{"call": 53950, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608598053455353, "best_so_far": 0.09763296693563461}
+{"call": 53951, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5547308325767517, "best_so_far": 0.09763296693563461}
+{"call": 53952, "smiles": "O=C([C@@H]1CCc2ccc(F)cc2O1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6153854131698608, "best_so_far": 0.09763296693563461}
+{"call": 53953, "smiles": "COc1ccc(N2CCN(C(=O)[C@H]3CCC[NH+](C)C3)CC2)cc1", "score": -1.1188944578170776, "best_so_far": 0.09763296693563461}
+{"call": 53954, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.55623859167099, "best_so_far": 0.09763296693563461}
+{"call": 53955, "smiles": "COc1ccc(N2CCN(C(=O)[C@@H]3CCC[C@H](C)C3)CC2)cc1", "score": -1.0793858766555786, "best_so_far": 0.09763296693563461}
+{"call": 53956, "smiles": "O=C1c2ccccc2O[C@@H]1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.722913384437561, "best_so_far": 0.09763296693563461}
+{"call": 53957, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4261225759983063, "best_so_far": 0.09763296693563461}
+{"call": 53958, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.43374472856521606, "best_so_far": 0.09763296693563461}
+{"call": 53959, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(c2ccc(F)cc2)[C@H](C)C1", "score": -0.5658366084098816, "best_so_far": 0.09763296693563461}
+{"call": 53960, "smiles": "CN1CCC(C)(NC(=O)c2csc(C3CCCCC3)n2)C1", "score": -1.0342987775802612, "best_so_far": 0.09763296693563461}
+{"call": 53961, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1csc(C2CCCCC2)n1", "score": -0.8330172896385193, "best_so_far": 0.09763296693563461}
+{"call": 53962, "smiles": "O=C(NC1CC2(CCC2)C1)c1csc(C2CCCCC2)n1", "score": -1.1726155281066895, "best_so_far": 0.09763296693563461}
+{"call": 53963, "smiles": "O=C(Nc1nc(C2CCCCC2)cs1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8329941630363464, "best_so_far": 0.09763296693563461}
+{"call": 53964, "smiles": "O=C(Nc1cccc(F)c1)N1CCC[C@@H](N2CCCC2=O)C1", "score": -1.0610988140106201, "best_so_far": 0.09763296693563461}
+{"call": 53965, "smiles": "Cc1ccccc1N1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1", "score": -0.934256374835968, "best_so_far": 0.09763296693563461}
+{"call": 53966, "smiles": "O=C(NC1CCN(CC(F)(F)F)CC1)c1cccc(F)c1", "score": -1.0027984380722046, "best_so_far": 0.09763296693563461}
+{"call": 53967, "smiles": "O=C(Nc1cccc(Cl)c1)N1CCC[C@H](N2CCCC2=O)C1", "score": -0.9981649518013, "best_so_far": 0.09763296693563461}
+{"call": 53968, "smiles": "CC(C)CC(=O)N1CCC(NC(=O)c2ccccc2Cl)CC1", "score": -0.9950149059295654, "best_so_far": 0.09763296693563461}
+{"call": 53969, "smiles": "CC(C)CCC(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.5114926099777222, "best_so_far": 0.09763296693563461}
+{"call": 53970, "smiles": "N=C(O)CN1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.4223703145980835, "best_so_far": 0.09763296693563461}
+{"call": 53971, "smiles": "Cc1ccccc1C(=O)NC1CCN(C(=O)C(C)(C)C)CC1", "score": -1.0685253143310547, "best_so_far": 0.09763296693563461}
+{"call": 53972, "smiles": "Cc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1F", "score": -1.053263783454895, "best_so_far": 0.09763296693563461}
+{"call": 53973, "smiles": "Cc1coc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2F)c1", "score": -0.9891657829284668, "best_so_far": 0.09763296693563461}
+{"call": 53974, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2F)ns1", "score": -0.653932511806488, "best_so_far": 0.09763296693563461}
+{"call": 53975, "smiles": "O=C(Nc1ccc(F)c(Br)c1)c1cc(-c2nn[n-]n2)[nH]n1", "score": -0.584540843963623, "best_so_far": 0.09763296693563461}
+{"call": 53976, "smiles": "O=C(Nc1nnc(-c2ccc(F)cc2Cl)s1)c1ccccc1Cl", "score": -0.31642305850982666, "best_so_far": 0.09763296693563461}
+{"call": 53977, "smiles": "O=C(Nc1nnc(-c2ccc(F)cc2F)s1)c1ncccc1O", "score": -0.4614708423614502, "best_so_far": 0.09763296693563461}
+{"call": 53978, "smiles": "Cc1cccnc1C(=O)Nc1nnc(-c2ccc(F)cc2F)s1", "score": -0.397992879152298, "best_so_far": 0.09763296693563461}
+{"call": 53979, "smiles": "O=C(Nc1nnc(-c2ccc(F)cc2Cl)s1)c1ccccc1Cl", "score": -0.3164287209510803, "best_so_far": 0.09763296693563461}
+{"call": 53980, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccc(O)cc4)CC3)cccc2n1", "score": -0.6018859148025513, "best_so_far": 0.09763296693563461}
+{"call": 53981, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)c4cccnc34)CC2)cc1", "score": -0.561103343963623, "best_so_far": 0.09763296693563461}
+{"call": 53982, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cccc2n1", "score": -0.4934970438480377, "best_so_far": 0.09763296693563461}
+{"call": 53983, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cccc2c1", "score": -0.560896098613739, "best_so_far": 0.09763296693563461}
+{"call": 53984, "smiles": "C[C@@H]1CCc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2O1", "score": -0.6639237403869629, "best_so_far": 0.09763296693563461}
+{"call": 53985, "smiles": "O=C1Cc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2N1", "score": -0.6745703220367432, "best_so_far": 0.09763296693563461}
+{"call": 53986, "smiles": "O=C([C@H]1CCOc2ccccc2O1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8476999402046204, "best_so_far": 0.09763296693563461}
+{"call": 53987, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.5409908890724182, "best_so_far": 0.09763296693563461}
+{"call": 53988, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.8149680495262146, "best_so_far": 0.09763296693563461}
+{"call": 53989, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3555358946323395, "best_so_far": 0.09763296693563461}
+{"call": 53990, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5961415767669678, "best_so_far": 0.09763296693563461}
+{"call": 53991, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45847952365875244, "best_so_far": 0.09763296693563461}
+{"call": 53992, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6464025974273682, "best_so_far": 0.09763296693563461}
+{"call": 53993, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.5140267610549927, "best_so_far": 0.09763296693563461}
+{"call": 53994, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2807949483394623, "best_so_far": 0.09763296693563461}
+{"call": 53995, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45847341418266296, "best_so_far": 0.09763296693563461}
+{"call": 53996, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7639418244361877, "best_so_far": 0.09763296693563461}
+{"call": 53997, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.5755542516708374, "best_so_far": 0.09763296693563461}
+{"call": 53998, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7639411091804504, "best_so_far": 0.09763296693563461}
+{"call": 53999, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5339447855949402, "best_so_far": 0.09763296693563461}
+{"call": 54000, "smiles": "Cc1ccccc1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1", "score": -0.6067520976066589, "best_so_far": 0.09763296693563461}
+{"call": 54001, "smiles": "Cc1cccnc1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1", "score": -0.49667027592658997, "best_so_far": 0.09763296693563461}
+{"call": 54002, "smiles": "O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1ccccc1Cl", "score": -0.56505286693573, "best_so_far": 0.09763296693563461}
+{"call": 54003, "smiles": "C[NH+]1CCCC[C@H]1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1", "score": -0.399903267621994, "best_so_far": 0.09763296693563461}
+{"call": 54004, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1", "score": -0.3280435800552368, "best_so_far": 0.09763296693563461}
+{"call": 54005, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1", "score": -0.35301679372787476, "best_so_far": 0.09763296693563461}
+{"call": 54006, "smiles": "O=C(Nc1nc(-c2ccc(F)cc2F)cs1)[C@@H]1CCCC[C@H]1O", "score": -0.6170268654823303, "best_so_far": 0.09763296693563461}
+{"call": 54007, "smiles": "C[NH+]1CCCC[C@H]1C(=O)Nc1nc(-c2ccc(F)cc2Cl)cs1", "score": -0.3943818509578705, "best_so_far": 0.09763296693563461}
+{"call": 54008, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.8964472413063049, "best_so_far": 0.09763296693563461}
+{"call": 54009, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1", "score": -1.0309125185012817, "best_so_far": 0.09763296693563461}
+{"call": 54010, "smiles": "CC[NH+]1CCN(C(=O)NCCCc2ccccc2)CC1", "score": -1.6202830076217651, "best_so_far": 0.09763296693563461}
+{"call": 54011, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9457104206085205, "best_so_far": 0.09763296693563461}
+{"call": 54012, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCN(c2ccccc2)CC1", "score": -1.0934747457504272, "best_so_far": 0.09763296693563461}
+{"call": 54013, "smiles": "O=C1CCC[C@H](C(=O)N2CC[NH+](CC3CCCCC3)CC2)N1", "score": -1.3824752569198608, "best_so_far": 0.09763296693563461}
+{"call": 54014, "smiles": "O=C(Cc1ccc(Cl)cc1)NC[C@H](O)Cc1ccccc1", "score": -1.5320672988891602, "best_so_far": 0.09763296693563461}
+{"call": 54015, "smiles": "CC1(C)CCCN(C(=O)NC[C@@H](O)Cc2ccccc2)C1", "score": -1.5659101009368896, "best_so_far": 0.09763296693563461}
+{"call": 54016, "smiles": "Cc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.8990924954414368, "best_so_far": 0.09763296693563461}
+{"call": 54017, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.094716191291809, "best_so_far": 0.09763296693563461}
+{"call": 54018, "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)cc1", "score": -1.4655742645263672, "best_so_far": 0.09763296693563461}
+{"call": 54019, "smiles": "COc1ccc(CCNC(=O)c2ncccc2C)cc1", "score": -1.4682092666625977, "best_so_far": 0.09763296693563461}
+{"call": 54020, "smiles": "Cc1ccc(CCC(=O)NCc2ccc(Br)cc2Cl)cc1", "score": -1.0198558568954468, "best_so_far": 0.09763296693563461}
+{"call": 54021, "smiles": "O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2)C1", "score": -1.3013445138931274, "best_so_far": 0.09763296693563461}
+{"call": 54022, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3nnc(C)s3)cs2)cc1", "score": -0.6888049840927124, "best_so_far": 0.09763296693563461}
+{"call": 54023, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.118458867073059, "best_so_far": 0.09763296693563461}
+{"call": 54024, "smiles": "CC1CN(C(=O)Nc2ccc(C(=O)O)cc2)CC(C)O1", "score": -1.4901442527770996, "best_so_far": 0.09763296693563461}
+{"call": 54025, "smiles": "CS(=O)(=O)C(C(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.1037437915802002, "best_so_far": 0.09763296693563461}
+{"call": 54026, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2401583194732666, "best_so_far": 0.09763296693563461}
+{"call": 54027, "smiles": "N#Cc1ccc(NC(=O)N2CCC[C@H]2c2ccccc2)cc1", "score": -1.3050708770751953, "best_so_far": 0.09763296693563461}
+{"call": 54028, "smiles": "C[C@@H]1CCC[C@H](NC(=O)c2ccc(CC(F)(F)F)cc2)C1", "score": -1.0444531440734863, "best_so_far": 0.09763296693563461}
+{"call": 54029, "smiles": "Nc1ccc(-c2ccc(NC(=O)CN3CCCCC3)cc2)cc1", "score": -1.3620777130126953, "best_so_far": 0.09763296693563461}
+{"call": 54030, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)c2ccc(N3CCCC3=O)cc2)C1", "score": -1.1375409364700317, "best_so_far": 0.09763296693563461}
+{"call": 54031, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.9653897881507874, "best_so_far": 0.09763296693563461}
+{"call": 54032, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0971463918685913, "best_so_far": 0.09763296693563461}
+{"call": 54033, "smiles": "Cc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1Br", "score": -1.253891110420227, "best_so_far": 0.09763296693563461}
+{"call": 54034, "smiles": "O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccc(F)cc2F)CC1", "score": -0.7007872462272644, "best_so_far": 0.09763296693563461}
+{"call": 54035, "smiles": "N#Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1", "score": -1.4551467895507812, "best_so_far": 0.09763296693563461}
+{"call": 54036, "smiles": "O=C(Nc1cc(-c2ccccc2)[nH]n1)c1cc2ccccc2o1", "score": -1.1496399641036987, "best_so_far": 0.09763296693563461}
+{"call": 54037, "smiles": "Cc1ccc([C@@H]2OCC[C@H]2NC(=O)c2cc(C)no2)cc1", "score": -1.2977173328399658, "best_so_far": 0.09763296693563461}
+{"call": 54038, "smiles": "O=C([C@H]1CCC[NH2+]CC1)N1CCC[C@@H](Cc2ccc(F)cc2)C1", "score": -1.18723464012146, "best_so_far": 0.09763296693563461}
+{"call": 54039, "smiles": "N#Cc1cccc(NC(=O)c2ccc(-c3ccccc3)o2)c1", "score": -1.5383296012878418, "best_so_far": 0.09763296693563461}
+{"call": 54040, "smiles": "Cc1ncc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.8168202042579651, "best_so_far": 0.09763296693563461}
+{"call": 54041, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(O)cc3)n2)n1", "score": -1.1675039529800415, "best_so_far": 0.09763296693563461}
+{"call": 54042, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.0615736246109009, "best_so_far": 0.09763296693563461}
+{"call": 54043, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.0499770641326904, "best_so_far": 0.09763296693563461}
+{"call": 54044, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1341593265533447, "best_so_far": 0.09763296693563461}
+{"call": 54045, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.8002758622169495, "best_so_far": 0.09763296693563461}
+{"call": 54046, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0074200630187988, "best_so_far": 0.09763296693563461}
+{"call": 54047, "smiles": "Cc1cccc(CN2CCN(C(=O)c3ccccc3O)CC2)c1", "score": -1.3384344577789307, "best_so_far": 0.09763296693563461}
+{"call": 54048, "smiles": "CC1(C)CC(NC(=O)c2ccc(C(F)(F)F)cc2)C1", "score": -1.1178616285324097, "best_so_far": 0.09763296693563461}
+{"call": 54049, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1", "score": -1.1778669357299805, "best_so_far": 0.09763296693563461}
+{"call": 54050, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1ccc(F)cc1Cl", "score": -0.9221525192260742, "best_so_far": 0.09763296693563461}
+{"call": 54051, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2cccc(F)c2)CC1", "score": -0.8822270035743713, "best_so_far": 0.09763296693563461}
+{"call": 54052, "smiles": "CC1CN(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.4093550443649292, "best_so_far": 0.09763296693563461}
+{"call": 54053, "smiles": "C[C@@H]1Cc2cc(NC(=O)COc3ccccc3)ccc2O1", "score": -1.5350865125656128, "best_so_far": 0.09763296693563461}
+{"call": 54054, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.232809066772461, "best_so_far": 0.09763296693563461}
+{"call": 54055, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.4286534786224365, "best_so_far": 0.09763296693563461}
+{"call": 54056, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2cccc(Br)c2)CC1", "score": -1.011797547340393, "best_so_far": 0.09763296693563461}
+{"call": 54057, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9329298138618469, "best_so_far": 0.09763296693563461}
+{"call": 54058, "smiles": "O=C([C@@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8212241530418396, "best_so_far": 0.09763296693563461}
+{"call": 54059, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCCCC1", "score": -1.0474528074264526, "best_so_far": 0.09763296693563461}
+{"call": 54060, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(I)cc2)cc1", "score": -1.3310734033584595, "best_so_far": 0.09763296693563461}
+{"call": 54061, "smiles": "C[C@H]1C[C@@H](NC(=O)C(C)(C)C)C(=O)N1c1ccc(F)cc1", "score": -0.9949589371681213, "best_so_far": 0.09763296693563461}
+{"call": 54062, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.357643485069275, "best_so_far": 0.09763296693563461}
+{"call": 54063, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9616988301277161, "best_so_far": 0.09763296693563461}
+{"call": 54064, "smiles": "C[C@H](NC(=O)CCc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.0820952653884888, "best_so_far": 0.09763296693563461}
+{"call": 54065, "smiles": "Nc1ccc(CCC(=O)NCCc2ccc(Br)cc2)cc1", "score": -1.4292813539505005, "best_so_far": 0.09763296693563461}
+{"call": 54066, "smiles": "O=C(CC[NH+]1CCOCC1)Nc1ccc(N2CCOCC2)cc1", "score": -1.534283995628357, "best_so_far": 0.09763296693563461}
+{"call": 54067, "smiles": "O=C(CCN1CCCCCC1=O)NCCc1ccc(Cl)cc1", "score": -1.3275607824325562, "best_so_far": 0.09763296693563461}
+{"call": 54068, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)cc1Br", "score": -1.0361512899398804, "best_so_far": 0.09763296693563461}
+{"call": 54069, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(C)c1", "score": -1.2131915092468262, "best_so_far": 0.09763296693563461}
+{"call": 54070, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCOC[C@@H]1c1ccccc1", "score": -0.9418517351150513, "best_so_far": 0.09763296693563461}
+{"call": 54071, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.882657527923584, "best_so_far": 0.09763296693563461}
+{"call": 54072, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(F)cn3)CC2)cc1", "score": -1.1509665250778198, "best_so_far": 0.09763296693563461}
+{"call": 54073, "smiles": "O=C([C@@H]1CCCc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.7294043302536011, "best_so_far": 0.09763296693563461}
+{"call": 54074, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3139150142669678, "best_so_far": 0.09763296693563461}
+{"call": 54075, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8841912150382996, "best_so_far": 0.09763296693563461}
+{"call": 54076, "smiles": "Cn1ccc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)n1", "score": -0.9641963243484497, "best_so_far": 0.09763296693563461}
+{"call": 54077, "smiles": "Cn1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -1.002964735031128, "best_so_far": 0.09763296693563461}
+{"call": 54078, "smiles": "Cc1ccc(-n2cc(NC(=O)c3ccn(C)n3)cn2)cc1", "score": -1.1606518030166626, "best_so_far": 0.09763296693563461}
+{"call": 54079, "smiles": "O=C(Nc1nc2ccccc2o1)c1ccn(-c2ccccc2)n1", "score": -1.1151325702667236, "best_so_far": 0.09763296693563461}
+{"call": 54080, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCOc4ccccc43)CC2)cc1", "score": -1.0534839630126953, "best_so_far": 0.09763296693563461}
+{"call": 54081, "smiles": "O=C(C1CCCc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.7673336863517761, "best_so_far": 0.09763296693563461}
+{"call": 54082, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2139495611190796, "best_so_far": 0.09763296693563461}
+{"call": 54083, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2221869230270386, "best_so_far": 0.09763296693563461}
+{"call": 54084, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)on1", "score": -1.2311519384384155, "best_so_far": 0.09763296693563461}
+{"call": 54085, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1cccc(F)c1", "score": -1.0323549509048462, "best_so_far": 0.09763296693563461}
+{"call": 54086, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1O", "score": -1.0728962421417236, "best_so_far": 0.09763296693563461}
+{"call": 54087, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(F)c2)n[nH]1", "score": -1.216695785522461, "best_so_far": 0.09763296693563461}
+{"call": 54088, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0399874448776245, "best_so_far": 0.09763296693563461}
+{"call": 54089, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9172040820121765, "best_so_far": 0.09763296693563461}
+{"call": 54090, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CCN(c2ccccc2)CC1", "score": -0.9946810603141785, "best_so_far": 0.09763296693563461}
+{"call": 54091, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCO[C@@H](c2ccccc2)C1", "score": -1.0434160232543945, "best_so_far": 0.09763296693563461}
+{"call": 54092, "smiles": "O=C(NCc1cccc(I)c1)c1ccc2c(c1)OCCO2", "score": -1.1790827512741089, "best_so_far": 0.09763296693563461}
+{"call": 54093, "smiles": "Cc1cc2cc(CNC(=O)c3cccc(F)c3)ccc2o1", "score": -1.302844524383545, "best_so_far": 0.09763296693563461}
+{"call": 54094, "smiles": "O=C(N[C@H]1CCCC[C@H]1N1CCCC1=O)c1ccc(Cl)cc1", "score": -0.9129471778869629, "best_so_far": 0.09763296693563461}
+{"call": 54095, "smiles": "Cc1ccc(CNC(=O)c2ccc3cc(Br)ccc3n2)o1", "score": -0.9380729794502258, "best_so_far": 0.09763296693563461}
+{"call": 54096, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.3084142208099365, "best_so_far": 0.09763296693563461}
+{"call": 54097, "smiles": "O=C(C[C@@H]1COc2ccccc21)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9955478310585022, "best_so_far": 0.09763296693563461}
+{"call": 54098, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0744017362594604, "best_so_far": 0.09763296693563461}
+{"call": 54099, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.8572317957878113, "best_so_far": 0.09763296693563461}
+{"call": 54100, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(I)cc1", "score": -0.9638794660568237, "best_so_far": 0.09763296693563461}
+{"call": 54101, "smiles": "Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2C)c(C)c1", "score": -0.8549646735191345, "best_so_far": 0.09763296693563461}
+{"call": 54102, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9557082056999207, "best_so_far": 0.09763296693563461}
+{"call": 54103, "smiles": "NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.7017520666122437, "best_so_far": 0.09763296693563461}
+{"call": 54104, "smiles": "O=C([C@@H]1CCCc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8037692904472351, "best_so_far": 0.09763296693563461}
+{"call": 54105, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.8809740543365479, "best_so_far": 0.09763296693563461}
+{"call": 54106, "smiles": "O=C([C@H]1CCCc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.7394072413444519, "best_so_far": 0.09763296693563461}
+{"call": 54107, "smiles": "O=C([C@H]1CCCc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.705889880657196, "best_so_far": 0.09763296693563461}
+{"call": 54108, "smiles": "Cc1ccc(CN2CCN(C(=O)C3CCOc4ccccc43)CC2)cc1", "score": -1.0343916416168213, "best_so_far": 0.09763296693563461}
+{"call": 54109, "smiles": "CC(C(=O)N1CCN(Cc2ccc(N)cc2)CC1)S(=O)(=O)Cl", "score": -1.0423864126205444, "best_so_far": 0.09763296693563461}
+{"call": 54110, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.8637489080429077, "best_so_far": 0.09763296693563461}
+{"call": 54111, "smiles": "O=C(C1OCCc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8285331726074219, "best_so_far": 0.09763296693563461}
+{"call": 54112, "smiles": "Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(Cl)cc1F", "score": -0.7495518922805786, "best_so_far": 0.09763296693563461}
+{"call": 54113, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9689170718193054, "best_so_far": 0.09763296693563461}
+{"call": 54114, "smiles": "Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(Cl)cc1F", "score": -0.6589696407318115, "best_so_far": 0.09763296693563461}
+{"call": 54115, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.1865655183792114, "best_so_far": 0.09763296693563461}
+{"call": 54116, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9683130979537964, "best_so_far": 0.09763296693563461}
+{"call": 54117, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2145956754684448, "best_so_far": 0.09763296693563461}
+{"call": 54118, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0156697034835815, "best_so_far": 0.09763296693563461}
+{"call": 54119, "smiles": "[NH3+]c1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.135443925857544, "best_so_far": 0.09763296693563461}
+{"call": 54120, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1303966045379639, "best_so_far": 0.09763296693563461}
+{"call": 54121, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9899986386299133, "best_so_far": 0.09763296693563461}
+{"call": 54122, "smiles": "O=C(c1ncccc1[O-])N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9873385429382324, "best_so_far": 0.09763296693563461}
+{"call": 54123, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1543798446655273, "best_so_far": 0.09763296693563461}
+{"call": 54124, "smiles": "O=C(N[C@H]1CCCC[C@H]1N1CCCC1=O)c1ccc(O)cc1", "score": -1.1477468013763428, "best_so_far": 0.09763296693563461}
+{"call": 54125, "smiles": "O=C(N[C@H]1CCCC[C@@H]1N1CCCC1=O)c1ccc(F)cc1", "score": -1.0155344009399414, "best_so_far": 0.09763296693563461}
+{"call": 54126, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1N1CCCC1=O)c1ccc(F)cc1", "score": -0.9919612407684326, "best_so_far": 0.09763296693563461}
+{"call": 54127, "smiles": "O=C(N[C@H]1CCCC[C@H]1N1CCCC1=O)c1ccc(Cl)cc1", "score": -0.9396976232528687, "best_so_far": 0.09763296693563461}
+{"call": 54128, "smiles": "Cc1ccc(C)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1175527572631836, "best_so_far": 0.09763296693563461}
+{"call": 54129, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -1.0808885097503662, "best_so_far": 0.09763296693563461}
+{"call": 54130, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.155932068824768, "best_so_far": 0.09763296693563461}
+{"call": 54131, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.9514342546463013, "best_so_far": 0.09763296693563461}
+{"call": 54132, "smiles": "Cc1nc(CNC(=O)c2ccc3cc(F)ccc3n2)cs1", "score": -0.8210118412971497, "best_so_far": 0.09763296693563461}
+{"call": 54133, "smiles": "Cc1ccc2ccc(C(=O)NCc3cnc(C)o3)cc2c1", "score": -1.168987512588501, "best_so_far": 0.09763296693563461}
+{"call": 54134, "smiles": "Cc1ccc2cc(C(=O)NCc3csc(C)n3)ccc2n1", "score": -0.7995647192001343, "best_so_far": 0.09763296693563461}
+{"call": 54135, "smiles": "Cc1ccc(CNC(=O)c2ccc(N)c3ccccc23)s1", "score": -0.9010587930679321, "best_so_far": 0.09763296693563461}
+{"call": 54136, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.0348268747329712, "best_so_far": 0.09763296693563461}
+{"call": 54137, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0550204515457153, "best_so_far": 0.09763296693563461}
+{"call": 54138, "smiles": "CC(C)(C)C(=O)NCc1ccc(N2CCOC2=O)cc1", "score": -1.3974419832229614, "best_so_far": 0.09763296693563461}
+{"call": 54139, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "score": -0.9657710790634155, "best_so_far": 0.09763296693563461}
+{"call": 54140, "smiles": "C[C@H](O)C1CCN(C(=O)c2cccc(N3CCOCC3)c2)CC1", "score": -1.339260458946228, "best_so_far": 0.09763296693563461}
+{"call": 54141, "smiles": "O=C(NC(O)=NC1CCCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9372345209121704, "best_so_far": 0.09763296693563461}
+{"call": 54142, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)no1", "score": -1.0730088949203491, "best_so_far": 0.09763296693563461}
+{"call": 54143, "smiles": "C[C@@H]1C[NH+](Cc2ccc(C[NH+]3CCCCC3)cc2)C[C@@H](C)O1", "score": -1.5128649473190308, "best_so_far": 0.09763296693563461}
+{"call": 54144, "smiles": "CCc1ccc(NC(=O)N2CCOC3(CCCCCC3)C2)cc1", "score": -1.5146647691726685, "best_so_far": 0.09763296693563461}
+{"call": 54145, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0061819553375244, "best_so_far": 0.09763296693563461}
+{"call": 54146, "smiles": "[O-]c1ccc(-c2ccccc2NCc2ccc(Cl)cc2)cc1", "score": -1.1669594049453735, "best_so_far": 0.09763296693563461}
+{"call": 54147, "smiles": "O=C(Cc1nc2cc(O)ccc2[nH]1)NCc1ccccc1", "score": -1.3097721338272095, "best_so_far": 0.09763296693563461}
+{"call": 54148, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.2334668636322021, "best_so_far": 0.09763296693563461}
+{"call": 54149, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2[nH]1", "score": -0.9773899912834167, "best_so_far": 0.09763296693563461}
+{"call": 54150, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@@H]1c1ccccc1)C1CC(F)(F)C1", "score": -1.2313200235366821, "best_so_far": 0.09763296693563461}
+{"call": 54151, "smiles": "Cc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1", "score": -1.2434179782867432, "best_so_far": 0.09763296693563461}
+{"call": 54152, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9726499319076538, "best_so_far": 0.09763296693563461}
+{"call": 54153, "smiles": "CC(C)(N)CC(=O)c1ccc(OCc2ccccc2)cc1", "score": -1.548943042755127, "best_so_far": 0.09763296693563461}
+{"call": 54154, "smiles": "O=C(NCC(O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.278503656387329, "best_so_far": 0.09763296693563461}
+{"call": 54155, "smiles": "Cc1cc(NC(=O)c2ccc[nH]2)n(-c2ccc(Br)cc2)n1", "score": -0.9789224863052368, "best_so_far": 0.09763296693563461}
+{"call": 54156, "smiles": "Oc1ccc(C[NH+]2CCC(Cc3ccc(I)cc3)CC2)cc1", "score": -1.2652204036712646, "best_so_far": 0.09763296693563461}
+{"call": 54157, "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)COCOC", "score": -1.4986300468444824, "best_so_far": 0.09763296693563461}
+{"call": 54158, "smiles": "CCc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cc1", "score": -1.249372124671936, "best_so_far": 0.09763296693563461}
+{"call": 54159, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)n[nH]1", "score": -1.0179283618927002, "best_so_far": 0.09763296693563461}
+{"call": 54160, "smiles": "Cc1cccnc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.034483551979065, "best_so_far": 0.09763296693563461}
+{"call": 54161, "smiles": "O=C(C[NH+]1CCC(c2ccccc2)CC1)NCC(F)(F)F", "score": -1.3281044960021973, "best_so_far": 0.09763296693563461}
+{"call": 54162, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.1312289237976074, "best_so_far": 0.09763296693563461}
+{"call": 54163, "smiles": "Cc1ccc(-c2cc(NC(=O)c3ccn(C)n3)no2)cc1", "score": -1.1897730827331543, "best_so_far": 0.09763296693563461}
+{"call": 54164, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0551097393035889, "best_so_far": 0.09763296693563461}
+{"call": 54165, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.241774320602417, "best_so_far": 0.09763296693563461}
+{"call": 54166, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4348471462726593, "best_so_far": 0.09763296693563461}
+{"call": 54167, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.1119574308395386, "best_so_far": 0.09763296693563461}
+{"call": 54168, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9049773216247559, "best_so_far": 0.09763296693563461}
+{"call": 54169, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.343914270401001, "best_so_far": 0.09763296693563461}
+{"call": 54170, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(I)cc2)cc1", "score": -0.8765903115272522, "best_so_far": 0.09763296693563461}
+{"call": 54171, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccncc1F", "score": -0.8812786936759949, "best_so_far": 0.09763296693563461}
+{"call": 54172, "smiles": "COC(=O)[C@@]1(C)CCN(C(=O)Cc2ccc(N)cc2)C1", "score": -1.487270474433899, "best_so_far": 0.09763296693563461}
+{"call": 54173, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC[NH+](Cc2ccccc2)CC1", "score": -1.3811910152435303, "best_so_far": 0.09763296693563461}
+{"call": 54174, "smiles": "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)cc1", "score": -1.019717812538147, "best_so_far": 0.09763296693563461}
+{"call": 54175, "smiles": "O=C(Nc1ccc(F)cc1)N1CCCN(c2ccccc2)CC1", "score": -1.318342685699463, "best_so_far": 0.09763296693563461}
+{"call": 54176, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccccc1F", "score": -1.2171086072921753, "best_so_far": 0.09763296693563461}
+{"call": 54177, "smiles": "Cc1cc(C(=O)NCCOc2ccccc2)no1", "score": -1.682938814163208, "best_so_far": 0.09763296693563461}
+{"call": 54178, "smiles": "O=C(c1ccc(O)cc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.3807048797607422, "best_so_far": 0.09763296693563461}
+{"call": 54179, "smiles": "CC(=O)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1=O", "score": -1.5690728425979614, "best_so_far": 0.09763296693563461}
+{"call": 54180, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4573402404785156, "best_so_far": 0.09763296693563461}
+{"call": 54181, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.7746579051017761, "best_so_far": 0.09763296693563461}
+{"call": 54182, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2102473974227905, "best_so_far": 0.09763296693563461}
+{"call": 54183, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8327994346618652, "best_so_far": 0.09763296693563461}
+{"call": 54184, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(Cl)nc3)ccc2[nH]1", "score": -0.7717631459236145, "best_so_far": 0.09763296693563461}
+{"call": 54185, "smiles": "C[NH+]1CCC[C@H](CNC(=O)c2c[nH]c3cc(Br)ccc23)C1", "score": -0.9700978398323059, "best_so_far": 0.09763296693563461}
+{"call": 54186, "smiles": "O=C(NCc1ccc(Cl)c(O)c1)c1ccc2n[nH]nc2c1", "score": -0.7834963202476501, "best_so_far": 0.09763296693563461}
+{"call": 54187, "smiles": "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cn1", "score": -1.0513559579849243, "best_so_far": 0.09763296693563461}
+{"call": 54188, "smiles": "CC(O)(CNC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "score": -1.354537010192871, "best_so_far": 0.09763296693563461}
+{"call": 54189, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -1.1033813953399658, "best_so_far": 0.09763296693563461}
+{"call": 54190, "smiles": "O=C(Nc1ccccc1O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0688579082489014, "best_so_far": 0.09763296693563461}
+{"call": 54191, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccccc1O", "score": -1.0636754035949707, "best_so_far": 0.09763296693563461}
+{"call": 54192, "smiles": "Nc1cccc(NC(=O)C(=O)Nc2ccc(Br)cc2)c1", "score": -1.331432819366455, "best_so_far": 0.09763296693563461}
+{"call": 54193, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.065806269645691, "best_so_far": 0.09763296693563461}
+{"call": 54194, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.1670596599578857, "best_so_far": 0.09763296693563461}
+{"call": 54195, "smiles": "Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)c1", "score": -1.3071047067642212, "best_so_far": 0.09763296693563461}
+{"call": 54196, "smiles": "Cc1ccccc1C(=O)N1CCC[C@@H](Oc2ccc(Cl)cc2)C1", "score": -1.083073377609253, "best_so_far": 0.09763296693563461}
+{"call": 54197, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.47633275389671326, "best_so_far": 0.09763296693563461}
+{"call": 54198, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[C@@H](N2CCCC2=O)C1", "score": -1.0528281927108765, "best_so_far": 0.09763296693563461}
+{"call": 54199, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(C)c3)CC2)cc1", "score": -1.1637282371520996, "best_so_far": 0.09763296693563461}
+{"call": 54200, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9288765788078308, "best_so_far": 0.09763296693563461}
+{"call": 54201, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45425739884376526, "best_so_far": 0.09763296693563461}
+{"call": 54202, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8740146160125732, "best_so_far": 0.09763296693563461}
+{"call": 54203, "smiles": "O=C(c1ccccc1)N1CCN(CCc2ccc(Cl)cc2)CC1", "score": -1.2688764333724976, "best_so_far": 0.09763296693563461}
+{"call": 54204, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9334028959274292, "best_so_far": 0.09763296693563461}
+{"call": 54205, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0113211870193481, "best_so_far": 0.09763296693563461}
+{"call": 54206, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c1", "score": -1.1956413984298706, "best_so_far": 0.09763296693563461}
+{"call": 54207, "smiles": "O=C(Nc1ccc(Br)cc1)C1CCN(c2ncccc2F)CC1", "score": -0.8686923384666443, "best_so_far": 0.09763296693563461}
+{"call": 54208, "smiles": "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(F)c1", "score": -0.7270443439483643, "best_so_far": 0.09763296693563461}
+{"call": 54209, "smiles": "Cn1cc2c(n1)CN(C(=O)NCc1ccc(F)cc1)CC2", "score": -1.0298709869384766, "best_so_far": 0.09763296693563461}
+{"call": 54210, "smiles": "O=C(NCc1ccc(O)nc1)c1ccc2c(c1)OCCO2", "score": -1.3259819746017456, "best_so_far": 0.09763296693563461}
+{"call": 54211, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)CCO3)c(F)c1", "score": -1.0653413534164429, "best_so_far": 0.09763296693563461}
+{"call": 54212, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)CC2)cc1", "score": -0.8173143267631531, "best_so_far": 0.09763296693563461}
+{"call": 54213, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.014569640159607, "best_so_far": 0.09763296693563461}
+{"call": 54214, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45985886454582214, "best_so_far": 0.09763296693563461}
+{"call": 54215, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3F)CC2)cc1", "score": -1.1460530757904053, "best_so_far": 0.09763296693563461}
+{"call": 54216, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(N)c3)cc2o1", "score": -1.1087857484817505, "best_so_far": 0.09763296693563461}
+{"call": 54217, "smiles": "Cc1cc2cc(C(=O)NCc3ccc(I)cc3)ccc2[nH]1", "score": -0.9747337698936462, "best_so_far": 0.09763296693563461}
+{"call": 54218, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1c[nH+]c2n1CCCC2", "score": -0.7972670197486877, "best_so_far": 0.09763296693563461}
+{"call": 54219, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)cc1", "score": -0.9364039301872253, "best_so_far": 0.09763296693563461}
+{"call": 54220, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(N)cc2)CC1", "score": -1.1080639362335205, "best_so_far": 0.09763296693563461}
+{"call": 54221, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9527074694633484, "best_so_far": 0.09763296693563461}
+{"call": 54222, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.995256781578064, "best_so_far": 0.09763296693563461}
+{"call": 54223, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0474532842636108, "best_so_far": 0.09763296693563461}
+{"call": 54224, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)cc1O", "score": -1.2191251516342163, "best_so_far": 0.09763296693563461}
+{"call": 54225, "smiles": "C[C@@H]1CCC[C@@H](C(=O)Nc2ccc(-c3ccccc3Cl)cc2)C1", "score": -0.9612331390380859, "best_so_far": 0.09763296693563461}
+{"call": 54226, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1606539487838745, "best_so_far": 0.09763296693563461}
+{"call": 54227, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.026816487312317, "best_so_far": 0.09763296693563461}
+{"call": 54228, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.38274085521698, "best_so_far": 0.09763296693563461}
+{"call": 54229, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Cl)cn2)cc1", "score": -1.263204574584961, "best_so_far": 0.09763296693563461}
+{"call": 54230, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9217890501022339, "best_so_far": 0.09763296693563461}
+{"call": 54231, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)s1", "score": -1.2340703010559082, "best_so_far": 0.09763296693563461}
+{"call": 54232, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5775871276855469, "best_so_far": 0.09763296693563461}
+{"call": 54233, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.47126516699790955, "best_so_far": 0.09763296693563461}
+{"call": 54234, "smiles": "O=C(c1ccc2nc(O)ncc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6053674817085266, "best_so_far": 0.09763296693563461}
+{"call": 54235, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6918753385543823, "best_so_far": 0.09763296693563461}
+{"call": 54236, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.528357982635498, "best_so_far": 0.09763296693563461}
+{"call": 54237, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.41364482045173645, "best_so_far": 0.09763296693563461}
+{"call": 54238, "smiles": "O=C(c1ccc2ncc(O)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5982689261436462, "best_so_far": 0.09763296693563461}
+{"call": 54239, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7954509854316711, "best_so_far": 0.09763296693563461}
+{"call": 54240, "smiles": "O=C(NCc1cc2ccccc2o1)c1ccc(F)c(Cl)c1", "score": -1.0033339262008667, "best_so_far": 0.09763296693563461}
+{"call": 54241, "smiles": "O=C(NCc1nc2ccccc2o1)c1ccc(O)c(F)c1", "score": -1.0828965902328491, "best_so_far": 0.09763296693563461}
+{"call": 54242, "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccc(F)c(F)c1", "score": -0.925325870513916, "best_so_far": 0.09763296693563461}
+{"call": 54243, "smiles": "O=C(NCc1ccc2ncsc2c1)c1ccc(F)c(I)c1", "score": -0.7918674945831299, "best_so_far": 0.09763296693563461}
+{"call": 54244, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1n[nH]c2c1CCCC2", "score": -0.5975323915481567, "best_so_far": 0.09763296693563461}
+{"call": 54245, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1c[nH+]c2n1CCCC2", "score": -0.8674731850624084, "best_so_far": 0.09763296693563461}
+{"call": 54246, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1noc2c1CCCC2", "score": -0.8764570951461792, "best_so_far": 0.09763296693563461}
+{"call": 54247, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1noc2c1CCCC2", "score": -0.7388880252838135, "best_so_far": 0.09763296693563461}
+{"call": 54248, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.8149667978286743, "best_so_far": 0.09763296693563461}
+{"call": 54249, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6965614557266235, "best_so_far": 0.09763296693563461}
+{"call": 54250, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(N)cc4)CC3)nc2c1", "score": -0.5519763827323914, "best_so_far": 0.09763296693563461}
+{"call": 54251, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.421059787273407, "best_so_far": 0.09763296693563461}
+{"call": 54252, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.29657781124115, "best_so_far": 0.09763296693563461}
+{"call": 54253, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccc2Cl)CC1", "score": -0.9484200477600098, "best_so_far": 0.09763296693563461}
+{"call": 54254, "smiles": "O=C(c1ccccc1Cl)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -0.9442452788352966, "best_so_far": 0.09763296693563461}
+{"call": 54255, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3Cl)CC2)cc1", "score": -1.0802065134048462, "best_so_far": 0.09763296693563461}
+{"call": 54256, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.149691104888916, "best_so_far": 0.09763296693563461}
+{"call": 54257, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9351120591163635, "best_so_far": 0.09763296693563461}
+{"call": 54258, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1282836198806763, "best_so_far": 0.09763296693563461}
+{"call": 54259, "smiles": "O=CN1CCN(c2ccc(F)cc2)CC1", "score": -1.744837760925293, "best_so_far": 0.09763296693563461}
+{"call": 54260, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0700043439865112, "best_so_far": 0.09763296693563461}
+{"call": 54261, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8690459132194519, "best_so_far": 0.09763296693563461}
+{"call": 54262, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.905623733997345, "best_so_far": 0.09763296693563461}
+{"call": 54263, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9705625772476196, "best_so_far": 0.09763296693563461}
+{"call": 54264, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2C)cc1", "score": -1.2769640684127808, "best_so_far": 0.09763296693563461}
+{"call": 54265, "smiles": "C[C@]1(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)CCCO1", "score": -1.5010788440704346, "best_so_far": 0.09763296693563461}
+{"call": 54266, "smiles": "Nc1cccnc1C(=O)N1CCC(Cc2cccc(Cl)c2)CC1", "score": -0.8442789912223816, "best_so_far": 0.09763296693563461}
+{"call": 54267, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n[nH]1", "score": -1.1106069087982178, "best_so_far": 0.09763296693563461}
+{"call": 54268, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1383700370788574, "best_so_far": 0.09763296693563461}
+{"call": 54269, "smiles": "Cc1ccc(OCCOc2ccc3ccccc3c2)cc1C", "score": -1.4780848026275635, "best_so_far": 0.09763296693563461}
+{"call": 54270, "smiles": "COc1cc(O)ccc1C(=O)N1CCC[C@@H](c2ccccc2)C1", "score": -1.2485946416854858, "best_so_far": 0.09763296693563461}
+{"call": 54271, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565159320831299, "best_so_far": 0.09763296693563461}
+{"call": 54272, "smiles": "CC1(C)CC[C@@H](NC(=O)c2cc(-c3ccccc3)no2)C1", "score": -1.4364644289016724, "best_so_far": 0.09763296693563461}
+{"call": 54273, "smiles": "O=C(c1ccc(-c2nc(C3CCCC3)no2)cc1)N1CCCC1", "score": -1.0362287759780884, "best_so_far": 0.09763296693563461}
+{"call": 54274, "smiles": "COc1ccc(CNC(=O)c2coc(C)n2)cc1", "score": -1.6109447479248047, "best_so_far": 0.09763296693563461}
+{"call": 54275, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -0.8276398777961731, "best_so_far": 0.09763296693563461}
+{"call": 54276, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1693378686904907, "best_so_far": 0.09763296693563461}
+{"call": 54277, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.076810598373413, "best_so_far": 0.09763296693563461}
+{"call": 54278, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0943459272384644, "best_so_far": 0.09763296693563461}
+{"call": 54279, "smiles": "Nc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.8345577716827393, "best_so_far": 0.09763296693563461}
+{"call": 54280, "smiles": "Cn1cc(C(=O)NC[C@@H](CO)c2ccccc2)c2ccccc21", "score": -1.1058975458145142, "best_so_far": 0.09763296693563461}
+{"call": 54281, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccncc2)CC1", "score": -1.1575289964675903, "best_so_far": 0.09763296693563461}
+{"call": 54282, "smiles": "Cc1ccc(NC2CCN(CC(O)=Nc3ccc(F)cc3)CC2)c(C)c1", "score": -0.8536491394042969, "best_so_far": 0.09763296693563461}
+{"call": 54283, "smiles": "Oc1ccc(CC2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3806284666061401, "best_so_far": 0.09763296693563461}
+{"call": 54284, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCC(c2ccccc2)CC1", "score": -1.1272194385528564, "best_so_far": 0.09763296693563461}
+{"call": 54285, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cn2)cc1", "score": -1.0618748664855957, "best_so_far": 0.09763296693563461}
+{"call": 54286, "smiles": "CC(=O)c1ccc(NC(=O)Cc2ccc(Br)cc2)cc1", "score": -1.3697251081466675, "best_so_far": 0.09763296693563461}
+{"call": 54287, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ncccc3Cl)CC2)cc1", "score": -0.9611040353775024, "best_so_far": 0.09763296693563461}
+{"call": 54288, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0594305992126465, "best_so_far": 0.09763296693563461}
+{"call": 54289, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0855283737182617, "best_so_far": 0.09763296693563461}
+{"call": 54290, "smiles": "Oc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cn2)cc1", "score": -1.149387240409851, "best_so_far": 0.09763296693563461}
+{"call": 54291, "smiles": "Clc1ccc(C[C@@H]2CCC[NH+](Cc3ccc(Br)cc3)C2)cc1", "score": -1.1045806407928467, "best_so_far": 0.09763296693563461}
+{"call": 54292, "smiles": "Cc1cccc(C(=O)N2CCN(C(C)c3ccccc3)CC2)c1", "score": -1.2719874382019043, "best_so_far": 0.09763296693563461}
+{"call": 54293, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3cccc(Br)c3)CC2)cc1", "score": -1.3219813108444214, "best_so_far": 0.09763296693563461}
+{"call": 54294, "smiles": "NC1CCC(CN2CCN(Cc3ccc(Br)cc3)CC2)CC1", "score": -1.0987411737442017, "best_so_far": 0.09763296693563461}
+{"call": 54295, "smiles": "O=C(Nc1ccc2cn[nH]c2c1)c1cc(C2CCCCC2)[nH]n1", "score": -0.9746548533439636, "best_so_far": 0.09763296693563461}
+{"call": 54296, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCO[C@H](c2ccccc2)C1", "score": -1.0870698690414429, "best_so_far": 0.09763296693563461}
+{"call": 54297, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8423362970352173, "best_so_far": 0.09763296693563461}
+{"call": 54298, "smiles": "C[C@@H]1C[C@H](NC(=O)c2cccc(C(=O)[O-])c2)CC[NH+]1C", "score": -1.1963934898376465, "best_so_far": 0.09763296693563461}
+{"call": 54299, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1cccc(Cl)c1", "score": -1.2243263721466064, "best_so_far": 0.09763296693563461}
+{"call": 54300, "smiles": "C[C@H]1CSCC[C@H]1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9083609580993652, "best_so_far": 0.09763296693563461}
+{"call": 54301, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.87024986743927, "best_so_far": 0.09763296693563461}
+{"call": 54302, "smiles": "CC(C)CC(=O)N1CCCC[C@H]1C(=O)Nc1ncccc1F", "score": -0.9172964096069336, "best_so_far": 0.09763296693563461}
+{"call": 54303, "smiles": "O=C(NCCN=C(O)CC1CCCCC1)c1ccc(Cl)cc1", "score": -1.3904002904891968, "best_so_far": 0.09763296693563461}
+{"call": 54304, "smiles": "CCCCC(=O)N1CCC(NC(=O)C2CCC(C)CC2)CC1", "score": -1.2374823093414307, "best_so_far": 0.09763296693563461}
+{"call": 54305, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1O", "score": -0.9335335493087769, "best_so_far": 0.09763296693563461}
+{"call": 54306, "smiles": "C[NH+]1CCC[C@H](NC(=O)N2CCC(c3ccccc3F)CC2)C1", "score": -0.9829638600349426, "best_so_far": 0.09763296693563461}
+{"call": 54307, "smiles": "C[NH+]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2ccccc2Cl)C1", "score": -0.874721884727478, "best_so_far": 0.09763296693563461}
+{"call": 54308, "smiles": "Nc1ccc(NC(=O)C[NH+]2CCC(N3CCOCC3)CC2)cc1", "score": -1.4052754640579224, "best_so_far": 0.09763296693563461}
+{"call": 54309, "smiles": "CCN1CCC(NCCOc2ccc(Br)cc2)CC1", "score": -1.5141417980194092, "best_so_far": 0.09763296693563461}
+{"call": 54310, "smiles": "Nc1ccc(NC(=O)CN2CCC(c3ccccc3)CC2)cc1", "score": -1.3668938875198364, "best_so_far": 0.09763296693563461}
+{"call": 54311, "smiles": "CC(C)CC[NH+]1CCC(NC(=O)c2ccc3ncsc3c2)CC1", "score": -0.8822010159492493, "best_so_far": 0.09763296693563461}
+{"call": 54312, "smiles": "Fc1ccc(CNc2ccc(F)cc2N2CCCCC2)cc1", "score": -1.0434287786483765, "best_so_far": 0.09763296693563461}
+{"call": 54313, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.873134970664978, "best_so_far": 0.09763296693563461}
+{"call": 54314, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -1.0960402488708496, "best_so_far": 0.09763296693563461}
+{"call": 54315, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.914175271987915, "best_so_far": 0.09763296693563461}
+{"call": 54316, "smiles": "O=C(Nc1ccn(C2CCCCC2)n1)c1cc2ccccc2[nH]1", "score": -1.0588070154190063, "best_so_far": 0.09763296693563461}
+{"call": 54317, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccn(C2CCCCC2)n1", "score": -0.9827460646629333, "best_so_far": 0.09763296693563461}
+{"call": 54318, "smiles": "N#Cc1ccc(NC(=O)c2csc(C3CCCCC3)n2)cc1", "score": -1.0680052042007446, "best_so_far": 0.09763296693563461}
+{"call": 54319, "smiles": "O=C(Nc1ccc(F)c(F)c1)c1ccn(C2CCCC2)n1", "score": -0.8786619305610657, "best_so_far": 0.09763296693563461}
+{"call": 54320, "smiles": "CN(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.120934247970581, "best_so_far": 0.09763296693563461}
+{"call": 54321, "smiles": "Clc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.0995123386383057, "best_so_far": 0.09763296693563461}
+{"call": 54322, "smiles": "C[C@H]1C[C@H]([NH2+]Cc2ccc(Br)cc2)CC[C@H]1c1ccccc1", "score": -1.232163429260254, "best_so_far": 0.09763296693563461}
+{"call": 54323, "smiles": "C[C@H](CC(=O)NCc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2079980373382568, "best_so_far": 0.09763296693563461}
+{"call": 54324, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.0250746011734009, "best_so_far": 0.09763296693563461}
+{"call": 54325, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0675348043441772, "best_so_far": 0.09763296693563461}
+{"call": 54326, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.260361671447754, "best_so_far": 0.09763296693563461}
+{"call": 54327, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9394202828407288, "best_so_far": 0.09763296693563461}
+{"call": 54328, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.135330319404602, "best_so_far": 0.09763296693563461}
+{"call": 54329, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)nc1)c1ccccc1Cl", "score": -0.8237656354904175, "best_so_far": 0.09763296693563461}
+{"call": 54330, "smiles": "O=C(NC1CCCCC1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O", "score": -0.9549817442893982, "best_so_far": 0.09763296693563461}
+{"call": 54331, "smiles": "Cc1nc(C(=O)Nc2ccn(-c3ccc(I)cc3)n2)co1", "score": -1.078046441078186, "best_so_far": 0.09763296693563461}
+{"call": 54332, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.7317824363708496, "best_so_far": 0.09763296693563461}
+{"call": 54333, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(C3CCCCC3)C2=O)cn1", "score": -1.0018714666366577, "best_so_far": 0.09763296693563461}
+{"call": 54334, "smiles": "Cc1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)c(C)c1", "score": -1.0789310932159424, "best_so_far": 0.09763296693563461}
+{"call": 54335, "smiles": "C[C@@H]1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "score": -1.1317641735076904, "best_so_far": 0.09763296693563461}
+{"call": 54336, "smiles": "Cc1cnccc1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.0227051973342896, "best_so_far": 0.09763296693563461}
+{"call": 54337, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9085354804992676, "best_so_far": 0.09763296693563461}
+{"call": 54338, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1100355386734009, "best_so_far": 0.09763296693563461}
+{"call": 54339, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.9491761326789856, "best_so_far": 0.09763296693563461}
+{"call": 54340, "smiles": "C[C@@H]1CCC[C@H](NC(=O)[C@@H]2CCCN(c3ccccc3F)C2)C1", "score": -0.9308039546012878, "best_so_far": 0.09763296693563461}
+{"call": 54341, "smiles": "O=C(N[C@H]1CCCC[C@@H]1F)[C@@H]1CCCN(c2ccccc2Cl)C1", "score": -0.7479521632194519, "best_so_far": 0.09763296693563461}
+{"call": 54342, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)[C@@H]1CCCN(c2ccccc2Cl)C1", "score": -0.9261424541473389, "best_so_far": 0.09763296693563461}
+{"call": 54343, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)[C@@H]1CCCN(c2ccccc2Cl)C1", "score": -0.7752721905708313, "best_so_far": 0.09763296693563461}
+{"call": 54344, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1cc(C2CCCCC2)[nH]n1", "score": -1.1575528383255005, "best_so_far": 0.09763296693563461}
+{"call": 54345, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2cnn(C)c2)o1", "score": -1.1381728649139404, "best_so_far": 0.09763296693563461}
+{"call": 54346, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1csc(C2CCOCC2)n1", "score": -1.03741455078125, "best_so_far": 0.09763296693563461}
+{"call": 54347, "smiles": "O=C(N[C@@H]1CCc2[nH]ccc2C1)c1ccn(C2CCCCC2)n1", "score": -0.9229090809822083, "best_so_far": 0.09763296693563461}
+{"call": 54348, "smiles": "CC(C)CC[NH+]1CCC(NC(=O)c2ccc3[nH]ncc3c2)CC1", "score": -0.9654097557067871, "best_so_far": 0.09763296693563461}
+{"call": 54349, "smiles": "CC(C)CC[NH+]1CCC(NC(=O)c2ccc3[nH]ncc3c2)CC1", "score": -0.9840176701545715, "best_so_far": 0.09763296693563461}
+{"call": 54350, "smiles": "C[C@H](O)CC[NH+]1CCC(NC(=O)c2cc3ccccc3o2)CC1", "score": -1.4038093090057373, "best_so_far": 0.09763296693563461}
+{"call": 54351, "smiles": "CC(C)CC[NH+]1CCC(NC(=O)c2ccc3[nH]ncc3c2)CC1", "score": -0.9808294177055359, "best_so_far": 0.09763296693563461}
+{"call": 54352, "smiles": "Cc1ccc([C@@H]2CCCCN2C(=O)Nc2ccncc2C)cc1", "score": -1.00575590133667, "best_so_far": 0.09763296693563461}
+{"call": 54353, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)[C@H]1CCCC[C@H]1O", "score": -0.9677877426147461, "best_so_far": 0.09763296693563461}
+{"call": 54354, "smiles": "O=C(NC1CCN(c2cc(F)ccc2F)CC1)[C@@H]1CCCCO1", "score": -0.9576038122177124, "best_so_far": 0.09763296693563461}
+{"call": 54355, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0730056762695312, "best_so_far": 0.09763296693563461}
+{"call": 54356, "smiles": "O=C(NC[C@@H]1CCCCO1)Nc1ccc(Br)cc1", "score": -1.6082137823104858, "best_so_far": 0.09763296693563461}
+{"call": 54357, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -0.8768196105957031, "best_so_far": 0.09763296693563461}
+{"call": 54358, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[NH+](C2CCCCC2)CC1", "score": -1.204089641571045, "best_so_far": 0.09763296693563461}
+{"call": 54359, "smiles": "O=C(NC1CCCCC1)N1CCCN(c2ccc(F)cc2)CC1", "score": -1.269039273262024, "best_so_far": 0.09763296693563461}
+{"call": 54360, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(O)cc1F", "score": -1.0092936754226685, "best_so_far": 0.09763296693563461}
+{"call": 54361, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9460879564285278, "best_so_far": 0.09763296693563461}
+{"call": 54362, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1O", "score": -1.017714262008667, "best_so_far": 0.09763296693563461}
+{"call": 54363, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.800765335559845, "best_so_far": 0.09763296693563461}
+{"call": 54364, "smiles": "C[C@H]1CCC[C@H](NC(=O)[C@@H]2CCCN(c3ccccc3F)C2)C1", "score": -0.9422956705093384, "best_so_far": 0.09763296693563461}
+{"call": 54365, "smiles": "C[NH+]1CCC(NC(=O)[C@@H]2CCCN(c3ccccc3Cl)C2)CC1", "score": -1.0070340633392334, "best_so_far": 0.09763296693563461}
+{"call": 54366, "smiles": "C[NH+]1CCC(NC(=O)[C@@H]2CCCN(c3ccccc3Cl)C2)CC1", "score": -0.8939499855041504, "best_so_far": 0.09763296693563461}
+{"call": 54367, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)[C@@H]1CCCN(c2ccccc2F)C1", "score": -0.928193211555481, "best_so_far": 0.09763296693563461}
+{"call": 54368, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2ccccc2F)C1", "score": -0.9981809854507446, "best_so_far": 0.09763296693563461}
+{"call": 54369, "smiles": "C[NH+]1CCC[C@H](NC(=O)[C@@H]2CCCN(c3ccccc3F)C2)C1", "score": -1.0569697618484497, "best_so_far": 0.09763296693563461}
+{"call": 54370, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2ccccc2F)C1", "score": -0.8874942660331726, "best_so_far": 0.09763296693563461}
+{"call": 54371, "smiles": "C[NH+]1CCC[C@H](NC(=O)[C@@H]2CCCN(c3ccccc3Cl)C2)C1", "score": -0.8875996470451355, "best_so_far": 0.09763296693563461}
+{"call": 54372, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0347192287445068, "best_so_far": 0.09763296693563461}
+{"call": 54373, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.107282280921936, "best_so_far": 0.09763296693563461}
+{"call": 54374, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)cc1", "score": -0.9685152769088745, "best_so_far": 0.09763296693563461}
+{"call": 54375, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3S)CC2)cc1", "score": -1.1706677675247192, "best_so_far": 0.09763296693563461}
+{"call": 54376, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.9496752619743347, "best_so_far": 0.09763296693563461}
+{"call": 54377, "smiles": "[NH3+]c1ccccc1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.1295682191848755, "best_so_far": 0.09763296693563461}
+{"call": 54378, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccc(Cl)cc1)c1ccccc1Cl", "score": -0.7824148535728455, "best_so_far": 0.09763296693563461}
+{"call": 54379, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.0012143850326538, "best_so_far": 0.09763296693563461}
+{"call": 54380, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9919456839561462, "best_so_far": 0.09763296693563461}
+{"call": 54381, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9623534083366394, "best_so_far": 0.09763296693563461}
+{"call": 54382, "smiles": "O=C(c1ccncc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9481051564216614, "best_so_far": 0.09763296693563461}
+{"call": 54383, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9987061619758606, "best_so_far": 0.09763296693563461}
+{"call": 54384, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1ccn(C2CCCCC2)n1", "score": -0.9693264365196228, "best_so_far": 0.09763296693563461}
+{"call": 54385, "smiles": "CC1(C)CC[C@@H](NC(=O)c2cc(C3CCOCC3)[nH]n2)C1", "score": -1.4061347246170044, "best_so_far": 0.09763296693563461}
+{"call": 54386, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1csc(C2CCCCC2)n1", "score": -0.841128945350647, "best_so_far": 0.09763296693563461}
+{"call": 54387, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1ccn(C2CCOCC2)n1", "score": -1.0625978708267212, "best_so_far": 0.09763296693563461}
+{"call": 54388, "smiles": "C[NH+]1CCC(NC(=O)[C@@H]2CCCN(c3ccccc3F)C2)CC1", "score": -0.9554184675216675, "best_so_far": 0.09763296693563461}
+{"call": 54389, "smiles": "C[NH+]1CCC(NC(=O)[C@@H]2CCCN(c3ccccc3Cl)C2)CC1", "score": -0.8707167506217957, "best_so_far": 0.09763296693563461}
+{"call": 54390, "smiles": "C[NH+]1CCC(NC(=O)[C@@H]2CCCN(c3ccccc3Cl)C2)CC1", "score": -0.9894030690193176, "best_so_far": 0.09763296693563461}
+{"call": 54391, "smiles": "Cc1ccccc1N1CCC[C@@H](C(=O)NC2CC[NH+](C)CC2)C1", "score": -1.1598365306854248, "best_so_far": 0.09763296693563461}
+{"call": 54392, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)s1", "score": -1.2363200187683105, "best_so_far": 0.09763296693563461}
+{"call": 54393, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.106029987335205, "best_so_far": 0.09763296693563461}
+{"call": 54394, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.4856486916542053, "best_so_far": 0.09763296693563461}
+{"call": 54395, "smiles": "Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4460594356060028, "best_so_far": 0.09763296693563461}
+{"call": 54396, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1886337995529175, "best_so_far": 0.09763296693563461}
+{"call": 54397, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.2731395959854126, "best_so_far": 0.09763296693563461}
+{"call": 54398, "smiles": "Cc1cccc(-c2nc(C)ccc2NCC2CCCCC2)c1", "score": -1.0817852020263672, "best_so_far": 0.09763296693563461}
+{"call": 54399, "smiles": "Cc1cccc(N2CC[C@H](NC(=O)c3cc(C)on3)C2)c1", "score": -1.2062201499938965, "best_so_far": 0.09763296693563461}
+{"call": 54400, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)no1", "score": -1.1387717723846436, "best_so_far": 0.09763296693563461}
+{"call": 54401, "smiles": "CC(=O)c1ccc(C(=O)Nc2ccc(C)c(F)c2)cc1", "score": -1.1574113368988037, "best_so_far": 0.09763296693563461}
+{"call": 54402, "smiles": "Cc1n[nH]c2ccc(CNC(=O)N3CCC[C@@H](O)C3)cc12", "score": -1.0126149654388428, "best_so_far": 0.09763296693563461}
+{"call": 54403, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0258829593658447, "best_so_far": 0.09763296693563461}
+{"call": 54404, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0100209712982178, "best_so_far": 0.09763296693563461}
+{"call": 54405, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Br)c1", "score": -0.9391292333602905, "best_so_far": 0.09763296693563461}
+{"call": 54406, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)[C@H]1CC[C@H](F)C1", "score": -1.0027927160263062, "best_so_far": 0.09763296693563461}
+{"call": 54407, "smiles": "Nc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -0.9735363125801086, "best_so_far": 0.09763296693563461}
+{"call": 54408, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCCC3)cc2)cc1", "score": -1.3499354124069214, "best_so_far": 0.09763296693563461}
+{"call": 54409, "smiles": "Cc1ccc(-c2ccc(CNC(C)(C)C)cc2)cc1F", "score": -1.1452826261520386, "best_so_far": 0.09763296693563461}
+{"call": 54410, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1357009410858154, "best_so_far": 0.09763296693563461}
+{"call": 54411, "smiles": "CN1CCCC2(CCCN(C(=O)c3ccc(-c4ccccc4)cc3)C2)C1", "score": -1.0989495515823364, "best_so_far": 0.09763296693563461}
+{"call": 54412, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -0.9391441345214844, "best_so_far": 0.09763296693563461}
+{"call": 54413, "smiles": "Cc1ncc(-c2ccc(Br)cc2)c(NCc2ccccc2)n1", "score": -0.8481475710868835, "best_so_far": 0.09763296693563461}
+{"call": 54414, "smiles": "CC(=O)c1ccc(NC(=O)Cc2ccc(C)cc2)cc1", "score": -1.5491490364074707, "best_so_far": 0.09763296693563461}
+{"call": 54415, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0184897184371948, "best_so_far": 0.09763296693563461}
+{"call": 54416, "smiles": "Cc1cc(O)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.1382724046707153, "best_so_far": 0.09763296693563461}
+{"call": 54417, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2614760398864746, "best_so_far": 0.09763296693563461}
+{"call": 54418, "smiles": "Nc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "score": -0.9518817663192749, "best_so_far": 0.09763296693563461}
+{"call": 54419, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "score": -1.241302728652954, "best_so_far": 0.09763296693563461}
+{"call": 54420, "smiles": "O=C(c1cc(Br)ccc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0656205415725708, "best_so_far": 0.09763296693563461}
+{"call": 54421, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9950548410415649, "best_so_far": 0.09763296693563461}
+{"call": 54422, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9302481412887573, "best_so_far": 0.09763296693563461}
+{"call": 54423, "smiles": "Cc1cccnc1-c1ccc(C(=O)NC2CC[NH+](C)CC2)cc1", "score": -1.0885486602783203, "best_so_far": 0.09763296693563461}
+{"call": 54424, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9168416261672974, "best_so_far": 0.09763296693563461}
+{"call": 54425, "smiles": "O=C(c1ccc(O)cc1)N1CCCCCC1", "score": -1.7046046257019043, "best_so_far": 0.09763296693563461}
+{"call": 54426, "smiles": "Cc1ccsc1N=C(O)CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8246719241142273, "best_so_far": 0.09763296693563461}
+{"call": 54427, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)nc4c3)CC2)cc1", "score": -0.6037457585334778, "best_so_far": 0.09763296693563461}
+{"call": 54428, "smiles": "CCC1CCN(C(=O)c2ccc(C)nc2-c2ccccc2)CC1", "score": -1.035629153251648, "best_so_far": 0.09763296693563461}
+{"call": 54429, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(Br)cc4c3)CC2)cc1", "score": -0.6450957655906677, "best_so_far": 0.09763296693563461}
+{"call": 54430, "smiles": "O=C(c1ccc(N2CCCCC2)cc1)N1CCN(C(O)=NC2CCC2)CC1", "score": -0.9620369076728821, "best_so_far": 0.09763296693563461}
+{"call": 54431, "smiles": "Cc1n[nH]cc1C(=O)N[C@@H]1CCN(c2cccc(F)c2)C1", "score": -0.972387433052063, "best_so_far": 0.09763296693563461}
+{"call": 54432, "smiles": "Nc1ccc(NC(=O)C(=O)Nc2ccc(Cl)cc2)cc1", "score": -1.5093656778335571, "best_so_far": 0.09763296693563461}
+{"call": 54433, "smiles": "Clc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.07722806930542, "best_so_far": 0.09763296693563461}
+{"call": 54434, "smiles": "Nc1ccc(NCc2ccc(N3CCOCC3)cc2)cc1Br", "score": -1.1286756992340088, "best_so_far": 0.09763296693563461}
+{"call": 54435, "smiles": "COc1cccc(CNC(=O)c2cc(Br)c[nH]2)c1", "score": -1.51799476146698, "best_so_far": 0.09763296693563461}
+{"call": 54436, "smiles": "Brc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.114211082458496, "best_so_far": 0.09763296693563461}
+{"call": 54437, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4146744012832642, "best_so_far": 0.09763296693563461}
+{"call": 54438, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ncccc3F)CC2)cc1", "score": -1.1084953546524048, "best_so_far": 0.09763296693563461}
+{"call": 54439, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0923490524291992, "best_so_far": 0.09763296693563461}
+{"call": 54440, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9100725054740906, "best_so_far": 0.09763296693563461}
+{"call": 54441, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0919032096862793, "best_so_far": 0.09763296693563461}
+{"call": 54442, "smiles": "O=C(NCc1ccc(Br)cc1)c1c[nH]c2ccc(F)cc12", "score": -0.8863204121589661, "best_so_far": 0.09763296693563461}
+{"call": 54443, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0072635412216187, "best_so_far": 0.09763296693563461}
+{"call": 54444, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "score": -1.070581078529358, "best_so_far": 0.09763296693563461}
+{"call": 54445, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)[C@@H]1CC[NH+]2CCC[C@H]2C1", "score": -1.119008183479309, "best_so_far": 0.09763296693563461}
+{"call": 54446, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.1173404455184937, "best_so_far": 0.09763296693563461}
+{"call": 54447, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1cccc(Br)c1", "score": -1.0456938743591309, "best_so_far": 0.09763296693563461}
+{"call": 54448, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCC2(CCOCC2)C1", "score": -1.4527502059936523, "best_so_far": 0.09763296693563461}
+{"call": 54449, "smiles": "Cc1c(NC(=O)c2ccccc2N)cnn1-c1ccc(F)cc1", "score": -0.7597120404243469, "best_so_far": 0.09763296693563461}
+{"call": 54450, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(I)cc1", "score": -1.0051705837249756, "best_so_far": 0.09763296693563461}
+{"call": 54451, "smiles": "C[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)NC(C)(C)C", "score": -0.9429342746734619, "best_so_far": 0.09763296693563461}
+{"call": 54452, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.3081263303756714, "best_so_far": 0.09763296693563461}
+{"call": 54453, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1376210451126099, "best_so_far": 0.09763296693563461}
+{"call": 54454, "smiles": "O=C(CCc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1", "score": -1.3464548587799072, "best_so_far": 0.09763296693563461}
+{"call": 54455, "smiles": "O=C(c1ccc(Cl)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -0.8745260834693909, "best_so_far": 0.09763296693563461}
+{"call": 54456, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46029388904571533, "best_so_far": 0.09763296693563461}
+{"call": 54457, "smiles": "O=C(c1cc(O)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5615972280502319, "best_so_far": 0.09763296693563461}
+{"call": 54458, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1F", "score": -0.6118125915527344, "best_so_far": 0.09763296693563461}
+{"call": 54459, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.47348636388778687, "best_so_far": 0.09763296693563461}
+{"call": 54460, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(O)c(C)c3)CC2)cc1", "score": -0.7067136764526367, "best_so_far": 0.09763296693563461}
+{"call": 54461, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3982713222503662, "best_so_far": 0.09763296693563461}
+{"call": 54462, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5941334962844849, "best_so_far": 0.09763296693563461}
+{"call": 54463, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5418421626091003, "best_so_far": 0.09763296693563461}
+{"call": 54464, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.2287778854370117, "best_so_far": 0.09763296693563461}
+{"call": 54465, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9316226243972778, "best_so_far": 0.09763296693563461}
+{"call": 54466, "smiles": "O=C(NC1CN(c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1109189987182617, "best_so_far": 0.09763296693563461}
+{"call": 54467, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874362945556641, "best_so_far": 0.09763296693563461}
+{"call": 54468, "smiles": "NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.150102972984314, "best_so_far": 0.09763296693563461}
+{"call": 54469, "smiles": "C[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0775704383850098, "best_so_far": 0.09763296693563461}
+{"call": 54470, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1", "score": -1.0794458389282227, "best_so_far": 0.09763296693563461}
+{"call": 54471, "smiles": "O=C(c1ccccc1)N1CCN(CCc2ccc(F)cc2)CC1", "score": -1.3469175100326538, "best_so_far": 0.09763296693563461}
+{"call": 54472, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "score": -1.2197614908218384, "best_so_far": 0.09763296693563461}
+{"call": 54473, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2643882036209106, "best_so_far": 0.09763296693563461}
+{"call": 54474, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.3351893424987793, "best_so_far": 0.09763296693563461}
+{"call": 54475, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0084748268127441, "best_so_far": 0.09763296693563461}
+{"call": 54476, "smiles": "C[NH2+][C@H]1CC[C@@H](C)C1", "score": -2.0117692947387695, "best_so_far": 0.09763296693563461}
+{"call": 54477, "smiles": "CC(C)NC(=O)c1ccc(-c2cc(F)c(Br)cc2F)cc1", "score": -0.4658464193344116, "best_so_far": 0.09763296693563461}
+{"call": 54478, "smiles": "O=C(NCCN1C(=O)CCC1=O)c1ccc(F)cc1", "score": -1.3615437746047974, "best_so_far": 0.09763296693563461}
+{"call": 54479, "smiles": "Cc1nc2cc(CNC(=O)c3ccc(O)cc3)ccc2o1", "score": -1.1952941417694092, "best_so_far": 0.09763296693563461}
+{"call": 54480, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.065217137336731, "best_so_far": 0.09763296693563461}
+{"call": 54481, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0050638914108276, "best_so_far": 0.09763296693563461}
+{"call": 54482, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2F)C1)c1ccc(Br)cc1", "score": -0.9861047863960266, "best_so_far": 0.09763296693563461}
+{"call": 54483, "smiles": "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(F)cc3)C2)s1", "score": -0.798513650894165, "best_so_far": 0.09763296693563461}
+{"call": 54484, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.2201454639434814, "best_so_far": 0.09763296693563461}
+{"call": 54485, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8480372428894043, "best_so_far": 0.09763296693563461}
+{"call": 54486, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.075362205505371, "best_so_far": 0.09763296693563461}
+{"call": 54487, "smiles": "O=C(Nc1ncccc1O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9498364925384521, "best_so_far": 0.09763296693563461}
+{"call": 54488, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5418300628662109, "best_so_far": 0.09763296693563461}
+{"call": 54489, "smiles": "O=C(c1ccc2c(F)cccc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.3316021263599396, "best_so_far": 0.09763296693563461}
+{"call": 54490, "smiles": "O=C(c1ccc2c(Cl)cccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3532083034515381, "best_so_far": 0.09763296693563461}
+{"call": 54491, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.6225114464759827, "best_so_far": 0.09763296693563461}
+{"call": 54492, "smiles": "O=C(c1ccc2oc(=O)sc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6861609220504761, "best_so_far": 0.09763296693563461}
+{"call": 54493, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8569042086601257, "best_so_far": 0.09763296693563461}
+{"call": 54494, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9221727252006531, "best_so_far": 0.09763296693563461}
+{"call": 54495, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -1.0048961639404297, "best_so_far": 0.09763296693563461}
+{"call": 54496, "smiles": "CC(C)NC(=O)c1ccc(-c2c(F)cc(F)cc2Cl)cc1", "score": -0.6460596919059753, "best_so_far": 0.09763296693563461}
+{"call": 54497, "smiles": "CC(C)NC(=O)c1ccc(-c2nc3ccccc3nc2O)cc1", "score": -0.7312589883804321, "best_so_far": 0.09763296693563461}
+{"call": 54498, "smiles": "CC(C)NC(=O)c1ccc(-c2cc(Cl)c(Cl)cc2Cl)cc1", "score": -0.33070141077041626, "best_so_far": 0.09763296693563461}
+{"call": 54499, "smiles": "CC(C)NC(=O)c1ccc(-c2cc(F)c(F)cc2F)cc1", "score": -0.5696178674697876, "best_so_far": 0.09763296693563461}
+{"call": 54500, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6089876890182495, "best_so_far": 0.09763296693563461}
+{"call": 54501, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5906671285629272, "best_so_far": 0.09763296693563461}
+{"call": 54502, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.35020187497138977, "best_so_far": 0.09763296693563461}
+{"call": 54503, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5758494734764099, "best_so_far": 0.09763296693563461}
+{"call": 54504, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.455230712890625, "best_so_far": 0.09763296693563461}
+{"call": 54505, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6245402693748474, "best_so_far": 0.09763296693563461}
+{"call": 54506, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.42396000027656555, "best_so_far": 0.09763296693563461}
+{"call": 54507, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.45724108815193176, "best_so_far": 0.09763296693563461}
+{"call": 54508, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569738209247589, "best_so_far": 0.09763296693563461}
+{"call": 54509, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5243260860443115, "best_so_far": 0.09763296693563461}
+{"call": 54510, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5206726789474487, "best_so_far": 0.09763296693563461}
+{"call": 54511, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8894715309143066, "best_so_far": 0.09763296693563461}
+{"call": 54512, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.47206196188926697, "best_so_far": 0.09763296693563461}
+{"call": 54513, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46510374546051025, "best_so_far": 0.09763296693563461}
+{"call": 54514, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4917820990085602, "best_so_far": 0.09763296693563461}
+{"call": 54515, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6310737133026123, "best_so_far": 0.09763296693563461}
+{"call": 54516, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4276105463504791, "best_so_far": 0.09763296693563461}
+{"call": 54517, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.4572420120239258, "best_so_far": 0.09763296693563461}
+{"call": 54518, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6918739080429077, "best_so_far": 0.09763296693563461}
+{"call": 54519, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273581147193909, "best_so_far": 0.09763296693563461}
+{"call": 54520, "smiles": "CC(C)(C)C1CCN(C(=O)Nc2ccc(F)cc2Cl)CC1", "score": -0.7026573419570923, "best_so_far": 0.09763296693563461}
+{"call": 54521, "smiles": "CC[NH+]1CCC[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -0.9239938855171204, "best_so_far": 0.09763296693563461}
+{"call": 54522, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(C3CCCCC3)C2=O)cc1", "score": -1.1257766485214233, "best_so_far": 0.09763296693563461}
+{"call": 54523, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.0531349182128906, "best_so_far": 0.09763296693563461}
+{"call": 54524, "smiles": "Cc1ccc(OCC(=O)N2CCCC(C(O)=NC(C)C)C2)cc1", "score": -1.22036612033844, "best_so_far": 0.09763296693563461}
+{"call": 54525, "smiles": "Fc1ccc(CN2CCC(Oc3ccccc3)CC2)cc1F", "score": -1.4584153890609741, "best_so_far": 0.09763296693563461}
+{"call": 54526, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.280237078666687, "best_so_far": 0.09763296693563461}
+{"call": 54527, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cn1", "score": -1.0010524988174438, "best_so_far": 0.09763296693563461}
+{"call": 54528, "smiles": "C[NH+]1CCC[C@@H]([NH+]2CC(NC(=O)c3cc(Cl)c[nH]3)C2)CC1", "score": -1.0009914636611938, "best_so_far": 0.09763296693563461}
+{"call": 54529, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.5499098300933838, "best_so_far": 0.09763296693563461}
+{"call": 54530, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)N1CCC[C@@H](O)C1", "score": -1.215498685836792, "best_so_far": 0.09763296693563461}
+{"call": 54531, "smiles": "O=C(N[C@@H]1CC[C@H](c2ccccc2)C1)c1c[nH]c2ccccc12", "score": -1.1107189655303955, "best_so_far": 0.09763296693563461}
+{"call": 54532, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.0577634572982788, "best_so_far": 0.09763296693563461}
+{"call": 54533, "smiles": "Cc1ccc(NC(=O)Cc2nc(-c3ccccc3F)no2)cc1", "score": -1.0123342275619507, "best_so_far": 0.09763296693563461}
+{"call": 54534, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2Cl)CC1", "score": -0.8317581415176392, "best_so_far": 0.09763296693563461}
+{"call": 54535, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2cccc(F)c2)cc1", "score": -1.4663748741149902, "best_so_far": 0.09763296693563461}
+{"call": 54536, "smiles": "CN1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2753149271011353, "best_so_far": 0.09763296693563461}
+{"call": 54537, "smiles": "[NH3+]c1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9999459385871887, "best_so_far": 0.09763296693563461}
+{"call": 54538, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1I", "score": -0.8517410755157471, "best_so_far": 0.09763296693563461}
+{"call": 54539, "smiles": "O=C1C(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.541154146194458, "best_so_far": 0.09763296693563461}
+{"call": 54540, "smiles": "O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1", "score": -1.5004909038543701, "best_so_far": 0.09763296693563461}
+{"call": 54541, "smiles": "COc1ccc(C(C)(C)C(=O)Nc2cccc(I)c2)cc1", "score": -1.1830285787582397, "best_so_far": 0.09763296693563461}
+{"call": 54542, "smiles": "CC(=O)N1CCC[C@H](NC(=O)Cc2cccc(O)c2)C1", "score": -1.5364844799041748, "best_so_far": 0.09763296693563461}
+{"call": 54543, "smiles": "O=C(Nc1ccc(O)cc1)Nc1ccc2c(c1)CCCN2", "score": -1.295966625213623, "best_so_far": 0.09763296693563461}
+{"call": 54544, "smiles": "O=C(Nc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2s1", "score": -0.7360649108886719, "best_so_far": 0.09763296693563461}
+{"call": 54545, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1381940841674805, "best_so_far": 0.09763296693563461}
+{"call": 54546, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1889424324035645, "best_so_far": 0.09763296693563461}
+{"call": 54547, "smiles": "O=C1CCCCN1C(=O)N[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1", "score": -1.0514297485351562, "best_so_far": 0.09763296693563461}
+{"call": 54548, "smiles": "Cc1cccc(NC(=O)N2CCC([NH+]3CCC(C)CC3)CC2)c1", "score": -1.1112724542617798, "best_so_far": 0.09763296693563461}
+{"call": 54549, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.0926824808120728, "best_so_far": 0.09763296693563461}
+{"call": 54550, "smiles": "Cc1ccc(NC(=O)NCC[NH+]2CCOCC2)o1", "score": -1.697489619255066, "best_so_far": 0.09763296693563461}
+{"call": 54551, "smiles": "NC(=O)N[C@@H]1CCN(c2ccc(-c3ccccc3)cc2)C1=O", "score": -1.1718852519989014, "best_so_far": 0.09763296693563461}
+{"call": 54552, "smiles": "Cc1cc(I)ccc1C(=O)Nc1ccc(C(C)(C)C)cc1", "score": -0.9142887592315674, "best_so_far": 0.09763296693563461}
+{"call": 54553, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.9244617223739624, "best_so_far": 0.09763296693563461}
+{"call": 54554, "smiles": "CCC(C)(C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1", "score": -1.4484001398086548, "best_so_far": 0.09763296693563461}
+{"call": 54555, "smiles": "CC(C)(C)OC(=O)N1CCN(c2cc(Br)ccc2N)CC1", "score": -0.9809898734092712, "best_so_far": 0.09763296693563461}
+{"call": 54556, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.0640921592712402, "best_so_far": 0.09763296693563461}
+{"call": 54557, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(O)cc1", "score": -1.425845980644226, "best_so_far": 0.09763296693563461}
+{"call": 54558, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cccc(Cl)c1Cl", "score": -0.7866646647453308, "best_so_far": 0.09763296693563461}
+{"call": 54559, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(-c2ccccc2)cc1", "score": -0.9675371050834656, "best_so_far": 0.09763296693563461}
+{"call": 54560, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.8705043196678162, "best_so_far": 0.09763296693563461}
+{"call": 54561, "smiles": "Cc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2229313850402832, "best_so_far": 0.09763296693563461}
+{"call": 54562, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0307832956314087, "best_so_far": 0.09763296693563461}
+{"call": 54563, "smiles": "O=C(NC1CC(O)C1)[C@@H]1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1643242835998535, "best_so_far": 0.09763296693563461}
+{"call": 54564, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2cc(F)ccc2o1", "score": -1.1098521947860718, "best_so_far": 0.09763296693563461}
+{"call": 54565, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)no1", "score": -1.1403648853302002, "best_so_far": 0.09763296693563461}
+{"call": 54566, "smiles": "Cc1ccc(C(=O)NCc2cc3ccc(C)cc3[nH]2)cc1", "score": -1.2990115880966187, "best_so_far": 0.09763296693563461}
+{"call": 54567, "smiles": "C[C@H]1C[C@@H](NC(=O)NCc2ccccc2)CCO1", "score": -1.6933218240737915, "best_so_far": 0.09763296693563461}
+{"call": 54568, "smiles": "O=C(N1CCNCC1)N1CCOCC1", "score": -1.782586693763733, "best_so_far": 0.09763296693563461}
+{"call": 54569, "smiles": "CC[NH+]1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.9964664578437805, "best_so_far": 0.09763296693563461}
+{"call": 54570, "smiles": "CC(C)[C@H]1CCCN(C(=O)N2CCN(c3ccccc3)CC2)C1", "score": -1.0465484857559204, "best_so_far": 0.09763296693563461}
+{"call": 54571, "smiles": "CCN1CCN(C(=O)N2CCN(c3ccc(Br)cc3)CC2)CC1", "score": -0.8822568655014038, "best_so_far": 0.09763296693563461}
+{"call": 54572, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0367368459701538, "best_so_far": 0.09763296693563461}
+{"call": 54573, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@H](c2ccccc2)C1", "score": -0.909814178943634, "best_so_far": 0.09763296693563461}
+{"call": 54574, "smiles": "Nc1ccc(C(=O)N2CCC(CN3CCCC3=O)CC2)cc1", "score": -1.116919994354248, "best_so_far": 0.09763296693563461}
+{"call": 54575, "smiles": "CCCC1CCN(C(=O)N[C@H]2CCOC3(CCOCC3)C2)CC1", "score": -1.5172741413116455, "best_so_far": 0.09763296693563461}
+{"call": 54576, "smiles": "CC(=O)c1ccc(NC(=O)N2CCSC(C)(C)C2)cc1", "score": -1.2454864978790283, "best_so_far": 0.09763296693563461}
+{"call": 54577, "smiles": "O=C(NCc1ccc(Cl)nc1)N1CCOC2(CCCC2)C1", "score": -1.458490252494812, "best_so_far": 0.09763296693563461}
+{"call": 54578, "smiles": "Cc1cc(C(=O)NCc2ccc3[nH]ccc3c2)ccc1O", "score": -1.1589159965515137, "best_so_far": 0.09763296693563461}
+{"call": 54579, "smiles": "Cc1cc(CNC(=O)c2ccc3[nH]ncc3c2)ccc1Br", "score": -0.8613681197166443, "best_so_far": 0.09763296693563461}
+{"call": 54580, "smiles": "O=C(c1ccsc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1", "score": -1.0267599821090698, "best_so_far": 0.09763296693563461}
+{"call": 54581, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(O)c3)CC2)cc1", "score": -1.1875579357147217, "best_so_far": 0.09763296693563461}
+{"call": 54582, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCO[C@@H](c2cccc(Cl)c2)C1", "score": -1.0396080017089844, "best_so_far": 0.09763296693563461}
+{"call": 54583, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -0.897614061832428, "best_so_far": 0.09763296693563461}
+{"call": 54584, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(O)c1", "score": -1.2433451414108276, "best_so_far": 0.09763296693563461}
+{"call": 54585, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)nc1", "score": -1.040112853050232, "best_so_far": 0.09763296693563461}
+{"call": 54586, "smiles": "Cc1c(F)cccc1C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.186299204826355, "best_so_far": 0.09763296693563461}
+{"call": 54587, "smiles": "O=C(Nc1cccc(F)c1)[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.2776390314102173, "best_so_far": 0.09763296693563461}
+{"call": 54588, "smiles": "Cc1cc(C(=O)NCc2ccc(C#N)cc2)ccc1Cl", "score": -1.11891508102417, "best_so_far": 0.09763296693563461}
+{"call": 54589, "smiles": "Cc1cc(CNC(=O)c2cc3ccccc3o2)ccc1F", "score": -1.1411199569702148, "best_so_far": 0.09763296693563461}
+{"call": 54590, "smiles": "Cc1cc(NC(=O)N2CCN(CC(C)C)CC2)ccc1F", "score": -1.146054983139038, "best_so_far": 0.09763296693563461}
+{"call": 54591, "smiles": "Cc1ccc(C(=O)NC[C@H](C)C[NH+]2CCOCC2)cc1C", "score": -1.4126474857330322, "best_so_far": 0.09763296693563461}
+{"call": 54592, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.87665855884552, "best_so_far": 0.09763296693563461}
+{"call": 54593, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9999954104423523, "best_so_far": 0.09763296693563461}
+{"call": 54594, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.1582958698272705, "best_so_far": 0.09763296693563461}
+{"call": 54595, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.7442523241043091, "best_so_far": 0.09763296693563461}
+{"call": 54596, "smiles": "CCN1CC[NH+](C2CCN(C(=O)c3ccc(C)cc3)CC2)CC1", "score": -1.0789768695831299, "best_so_far": 0.09763296693563461}
+{"call": 54597, "smiles": "O=C(N1CCC(CO)CC1)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.9198487997055054, "best_so_far": 0.09763296693563461}
+{"call": 54598, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9874817132949829, "best_so_far": 0.09763296693563461}
+{"call": 54599, "smiles": "CC(C)[NH+]1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.0705866813659668, "best_so_far": 0.09763296693563461}
+{"call": 54600, "smiles": "Cc1cccnc1NC(=O)[C@H]1CCCN(c2cccc(F)c2)C1", "score": -0.9017713069915771, "best_so_far": 0.09763296693563461}
+{"call": 54601, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2cccc(Br)c2)cn1", "score": -0.9823467135429382, "best_so_far": 0.09763296693563461}
+{"call": 54602, "smiles": "Nc1ccccc1NC(=O)[C@H]1CCCN(c2cccc(Cl)c2)C1", "score": -0.9935029745101929, "best_so_far": 0.09763296693563461}
+{"call": 54603, "smiles": "C[C@H]1CN(C(=O)NC2CC(c3cccc(Br)c3)C2)CCO1", "score": -1.1499123573303223, "best_so_far": 0.09763296693563461}
+{"call": 54604, "smiles": "O=C(Nc1ccc(O)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -1.0399072170257568, "best_so_far": 0.09763296693563461}
+{"call": 54605, "smiles": "O=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.9103603363037109, "best_so_far": 0.09763296693563461}
+{"call": 54606, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)N1CCc2sccc2C1", "score": -1.006290078163147, "best_so_far": 0.09763296693563461}
+{"call": 54607, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9748073816299438, "best_so_far": 0.09763296693563461}
+{"call": 54608, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2Br)CC1", "score": -0.6399120688438416, "best_so_far": 0.09763296693563461}
+{"call": 54609, "smiles": "CC(C)(C)C1CCN(C(=O)Nc2ccc(F)cc2Cl)CC1", "score": -0.7511709332466125, "best_so_far": 0.09763296693563461}
+{"call": 54610, "smiles": "CN1CC[NH+](C)C[C@@H]1NC(=O)c1ccc(C(C)(C)C)cc1", "score": -1.078469157218933, "best_so_far": 0.09763296693563461}
+{"call": 54611, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)c(Cl)c1", "score": -0.9821534156799316, "best_so_far": 0.09763296693563461}
+{"call": 54612, "smiles": "CCC[C@@H](C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1", "score": -1.4887902736663818, "best_so_far": 0.09763296693563461}
+{"call": 54613, "smiles": "C[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1", "score": -1.7376799583435059, "best_so_far": 0.09763296693563461}
+{"call": 54614, "smiles": "CCC(CC)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1", "score": -1.4500761032104492, "best_so_far": 0.09763296693563461}
+{"call": 54615, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2Cl)CC1", "score": -0.9018303155899048, "best_so_far": 0.09763296693563461}
+{"call": 54616, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(C)c1", "score": -1.0472561120986938, "best_so_far": 0.09763296693563461}
+{"call": 54617, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2F)CC1", "score": -0.8801727890968323, "best_so_far": 0.09763296693563461}
+{"call": 54618, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(O)cc2F)CC1", "score": -1.021034836769104, "best_so_far": 0.09763296693563461}
+{"call": 54619, "smiles": "CC(C)(C)NC(=O)N1CCN(c2ccc(F)cc2Br)CC1", "score": -0.7565301060676575, "best_so_far": 0.09763296693563461}
+{"call": 54620, "smiles": "Cn1cc(NC(=O)[C@@H]2CC[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.0795968770980835, "best_so_far": 0.09763296693563461}
+{"call": 54621, "smiles": "Cc1nnc(NC(=O)[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.7736046314239502, "best_so_far": 0.09763296693563461}
+{"call": 54622, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.7191125750541687, "best_so_far": 0.09763296693563461}
+{"call": 54623, "smiles": "Cn1ccc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)n1", "score": -1.0857776403427124, "best_so_far": 0.09763296693563461}
+{"call": 54624, "smiles": "Cc1cc(F)ccc1NC(=O)C1CC[NH+](C(C)(C)C)CC1", "score": -0.9470721483230591, "best_so_far": 0.09763296693563461}
+{"call": 54625, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(F)cc2O)CC1", "score": -1.0294640064239502, "best_so_far": 0.09763296693563461}
+{"call": 54626, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C(C)(C)C)CC1", "score": -0.8896034955978394, "best_so_far": 0.09763296693563461}
+{"call": 54627, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2Cl)CC1", "score": -0.7161036133766174, "best_so_far": 0.09763296693563461}
+{"call": 54628, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0307843685150146, "best_so_far": 0.09763296693563461}
+{"call": 54629, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.2167538404464722, "best_so_far": 0.09763296693563461}
+{"call": 54630, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0707511901855469, "best_so_far": 0.09763296693563461}
+{"call": 54631, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.2223697900772095, "best_so_far": 0.09763296693563461}
+{"call": 54632, "smiles": "Cc1cccnc1NC(=O)[C@H]1CCCN(c2cccc(F)c2)C1", "score": -0.9017661213874817, "best_so_far": 0.09763296693563461}
+{"call": 54633, "smiles": "Cc1cccnc1NC(=O)N1CCC[C@H](c2cccc(F)c2)C1", "score": -0.9073553085327148, "best_so_far": 0.09763296693563461}
+{"call": 54634, "smiles": "O=C(N[C@H]1CCC[NH2+]CC1)[C@@H]1CCCN(c2cccc(F)c2)C1", "score": -1.1553977727890015, "best_so_far": 0.09763296693563461}
+{"call": 54635, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(c2cccc(F)c2)C1", "score": -1.0213818550109863, "best_so_far": 0.09763296693563461}
+{"call": 54636, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(O)cc2N)CC1", "score": -1.3500645160675049, "best_so_far": 0.09763296693563461}
+{"call": 54637, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2Br)CC1", "score": -0.9609451293945312, "best_so_far": 0.09763296693563461}
+{"call": 54638, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ncc(F)cc2Cl)CC1", "score": -0.8583638072013855, "best_so_far": 0.09763296693563461}
+{"call": 54639, "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(I)cc2Cl)CC1", "score": -0.9340314865112305, "best_so_far": 0.09763296693563461}
+{"call": 54640, "smiles": "O=C(Nc1ccc(Cl)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.898739218711853, "best_so_far": 0.09763296693563461}
+{"call": 54641, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Br)cc1O", "score": -0.9880450963973999, "best_so_far": 0.09763296693563461}
+{"call": 54642, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0263296365737915, "best_so_far": 0.09763296693563461}
+{"call": 54643, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9036166667938232, "best_so_far": 0.09763296693563461}
+{"call": 54644, "smiles": "Cc1ccc(C2CCN(C(=O)N3CCC(CO)CC3)CC2)cc1", "score": -1.1167891025543213, "best_so_far": 0.09763296693563461}
+{"call": 54645, "smiles": "COC1CCN(C(=O)N2CCC(c3ccc(F)cc3)CC2)CC1", "score": -1.1557974815368652, "best_so_far": 0.09763296693563461}
+{"call": 54646, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(N2CCC(CO)CC2)CC1", "score": -1.0404810905456543, "best_so_far": 0.09763296693563461}
+{"call": 54647, "smiles": "COC1CCN(C(=O)N2CCC(c3ccc(F)cc3)CC2)CC1", "score": -1.1380261182785034, "best_so_far": 0.09763296693563461}
+{"call": 54648, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9001593589782715, "best_so_far": 0.09763296693563461}
+{"call": 54649, "smiles": "CCNC(=O)c1ccc(N2CCCCC2S(N)(=O)=O)cc1", "score": -1.2448129653930664, "best_so_far": 0.09763296693563461}
+{"call": 54650, "smiles": "c1ccc(N2CCCCC2)cc1", "score": -1.8963655233383179, "best_so_far": 0.09763296693563461}
+{"call": 54651, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CC[NH+](CC(F)(F)F)CC1", "score": -1.0074107646942139, "best_so_far": 0.09763296693563461}
+{"call": 54652, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2[nH]1", "score": -1.069699764251709, "best_so_far": 0.09763296693563461}
+{"call": 54653, "smiles": "C[C@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.080559492111206, "best_so_far": 0.09763296693563461}
+{"call": 54654, "smiles": "CC(C)C(=O)N1CCC([NH2+]Cc2ccc(F)cc2Cl)CC1", "score": -0.8359848856925964, "best_so_far": 0.09763296693563461}
+{"call": 54655, "smiles": "O=C(Nc1ccc(F)cc1)OCc1ccccc1", "score": -1.674782156944275, "best_so_far": 0.09763296693563461}
+{"call": 54656, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.1873703002929688, "best_so_far": 0.09763296693563461}
+{"call": 54657, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@@H](c3ccccc3)C2)cc1", "score": -1.3173149824142456, "best_so_far": 0.09763296693563461}
+{"call": 54658, "smiles": "COc1ccc(CNc2ccc(C(C)C)cc2)cc1", "score": -1.5805249214172363, "best_so_far": 0.09763296693563461}
+{"call": 54659, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(O)cc1", "score": -1.4891105890274048, "best_so_far": 0.09763296693563461}
+{"call": 54660, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(O)cc2)cn1", "score": -1.5008540153503418, "best_so_far": 0.09763296693563461}
+{"call": 54661, "smiles": "O=C(Cc1ccccc1F)NC1CCN(c2ccccc2)CC1", "score": -1.2785539627075195, "best_so_far": 0.09763296693563461}
+{"call": 54662, "smiles": "C[C@@H]1CN(C(=O)Nc2ccccc2-c2ccccc2)CCCO1", "score": -1.4256923198699951, "best_so_far": 0.09763296693563461}
+{"call": 54663, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Br)cc2)o1", "score": -1.1990817785263062, "best_so_far": 0.09763296693563461}
+{"call": 54664, "smiles": "Cc1ccc(NC(=O)N2CCN(CC(F)(F)F)CC2)cc1", "score": -1.154974102973938, "best_so_far": 0.09763296693563461}
+{"call": 54665, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(I)cc1", "score": -1.1609671115875244, "best_so_far": 0.09763296693563461}
+{"call": 54666, "smiles": "CC(NCc1cc(F)ccc1F)C(=O)c1ccc(Br)cc1", "score": -0.9008665680885315, "best_so_far": 0.09763296693563461}
+{"call": 54667, "smiles": "c1ccc(-c2noc(C[NH+]3CCC[C@H](c4ccccc4)C3)n2)cc1", "score": -1.2401810884475708, "best_so_far": 0.09763296693563461}
+{"call": 54668, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)c(N)c1", "score": -1.044743537902832, "best_so_far": 0.09763296693563461}
+{"call": 54669, "smiles": "O=C(Cc1ccccc1)N1CCC(CCc2ccccc2)CC1", "score": -1.5153000354766846, "best_so_far": 0.09763296693563461}
+{"call": 54670, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2cccc(Br)c2)CC1", "score": -1.006497859954834, "best_so_far": 0.09763296693563461}
+{"call": 54671, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.2613016366958618, "best_so_far": 0.09763296693563461}
+{"call": 54672, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.326358675956726, "best_so_far": 0.09763296693563461}
+{"call": 54673, "smiles": "O=C(NCc1ccc2c(c1)CCCN2)c1ccc(Br)nc1", "score": -0.9261334538459778, "best_so_far": 0.09763296693563461}
+{"call": 54674, "smiles": "CCC(C)(C)C(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.3317183256149292, "best_so_far": 0.09763296693563461}
+{"call": 54675, "smiles": "O=C(c1ccc(O)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0916775465011597, "best_so_far": 0.09763296693563461}
+{"call": 54676, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0943682193756104, "best_so_far": 0.09763296693563461}
+{"call": 54677, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -1.0435564517974854, "best_so_far": 0.09763296693563461}
+{"call": 54678, "smiles": "Cc1nnc(C[NH+]2CCC(CCc3ccc(F)cc3)CC2)s1", "score": -1.036760687828064, "best_so_far": 0.09763296693563461}
+{"call": 54679, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -0.9815569519996643, "best_so_far": 0.09763296693563461}
+{"call": 54680, "smiles": "C[NH+]1CC[C@@]2(CCCN(C(=O)NCC3CCOCC3)C2)C1", "score": -1.5481765270233154, "best_so_far": 0.09763296693563461}
+{"call": 54681, "smiles": "C[NH+]1CCC(CNC(=O)N2CCC3(CCOCC3)C2)CC1", "score": -1.5512733459472656, "best_so_far": 0.09763296693563461}
+{"call": 54682, "smiles": "CC(C)COc1ccc(CNC2CCCCC2)cc1", "score": -1.6387009620666504, "best_so_far": 0.09763296693563461}
+{"call": 54683, "smiles": "CC1(C)N(C(=O)NCC2CCCCC2)CC12CCOCC2", "score": -1.5679078102111816, "best_so_far": 0.09763296693563461}
+{"call": 54684, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "score": -1.2746241092681885, "best_so_far": 0.09763296693563461}
+{"call": 54685, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)n1", "score": -1.0447466373443604, "best_so_far": 0.09763296693563461}
+{"call": 54686, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -1.0731381177902222, "best_so_far": 0.09763296693563461}
+{"call": 54687, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.1520321369171143, "best_so_far": 0.09763296693563461}
+{"call": 54688, "smiles": "Nc1ccc(CNc2cc(Br)ccc2-c2ccccc2)cc1", "score": -1.089781641960144, "best_so_far": 0.09763296693563461}
+{"call": 54689, "smiles": "Cc1ccc(CCC(=O)NCc2ccc(Br)cc2F)cc1", "score": -1.2319409847259521, "best_so_far": 0.09763296693563461}
+{"call": 54690, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(I)cc3)sc2c1", "score": -0.8660593032836914, "best_so_far": 0.09763296693563461}
+{"call": 54691, "smiles": "O=C1CC2(CCN(C(=O)NCC3CCCCC3)CC2)N1", "score": -1.5556925535202026, "best_so_far": 0.09763296693563461}
+{"call": 54692, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)CCCC3)cn1", "score": -1.132906436920166, "best_so_far": 0.09763296693563461}
+{"call": 54693, "smiles": "Cc1cc(C(=O)NCc2ccc3c(c2)CCCC3)c(C)s1", "score": -0.8446224331855774, "best_so_far": 0.09763296693563461}
+{"call": 54694, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)CCCC3)cc1", "score": -1.2120263576507568, "best_so_far": 0.09763296693563461}
+{"call": 54695, "smiles": "O=C(NCc1ccc2c(c1)CCCC2)c1ccc(I)cc1", "score": -1.0328344106674194, "best_so_far": 0.09763296693563461}
+{"call": 54696, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1014635562896729, "best_so_far": 0.09763296693563461}
+{"call": 54697, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172466397285461, "best_so_far": 0.09763296693563461}
+{"call": 54698, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0364408493041992, "best_so_far": 0.09763296693563461}
+{"call": 54699, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9183359146118164, "best_so_far": 0.09763296693563461}
+{"call": 54700, "smiles": "O=C([C@@H]1CCCc2ccccc21)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.776262640953064, "best_so_far": 0.09763296693563461}
+{"call": 54701, "smiles": "O=C(c1cccc(Cl)c1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.9560168385505676, "best_so_far": 0.09763296693563461}
+{"call": 54702, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC(c2cccc(F)c2)CC1", "score": -1.0300674438476562, "best_so_far": 0.09763296693563461}
+{"call": 54703, "smiles": "CC(C)(CC(=O)[O-])C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.063788890838623, "best_so_far": 0.09763296693563461}
+{"call": 54704, "smiles": "C[NH+]1CC[C@H](NC(=O)N2CC[C@H](c3ccc(Br)cc3)C2)C1", "score": -1.0289250612258911, "best_so_far": 0.09763296693563461}
+{"call": 54705, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "score": -0.9604824781417847, "best_so_far": 0.09763296693563461}
+{"call": 54706, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9649332165718079, "best_so_far": 0.09763296693563461}
+{"call": 54707, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1cccc(F)c1", "score": -1.2539217472076416, "best_so_far": 0.09763296693563461}
+{"call": 54708, "smiles": "c1ccc(-c2ccc3nc(NCC[NH+]4CCCCC4)sc3c2)cc1", "score": -1.0952205657958984, "best_so_far": 0.09763296693563461}
+{"call": 54709, "smiles": "Nc1ccc(CCNC(=O)c2ccc3c(c2)CCN3)cc1", "score": -1.1951273679733276, "best_so_far": 0.09763296693563461}
+{"call": 54710, "smiles": "C[NH+]1CCN(CCNC(=O)CCc2ccc(O)cc2)CC1", "score": -1.5648794174194336, "best_so_far": 0.09763296693563461}
+{"call": 54711, "smiles": "Cc1ccc(-c2noc(CCOc3ccc(Cl)cc3)n2)cc1", "score": -1.1904170513153076, "best_so_far": 0.09763296693563461}
+{"call": 54712, "smiles": "Oc1cccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)c1", "score": -1.4429305791854858, "best_so_far": 0.09763296693563461}
+{"call": 54713, "smiles": "Fc1cccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)c1", "score": -1.183066487312317, "best_so_far": 0.09763296693563461}
+{"call": 54714, "smiles": "Fc1cccc(CN2CC[NH+](Cc3ccc(I)cc3)CC2)c1", "score": -1.16692316532135, "best_so_far": 0.09763296693563461}
+{"call": 54715, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2cccc(I)c2)CC1", "score": -1.0217915773391724, "best_so_far": 0.09763296693563461}
+{"call": 54716, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)CCCN2", "score": -1.1270592212677002, "best_so_far": 0.09763296693563461}
+{"call": 54717, "smiles": "O=C(NCc1cccc(I)c1)c1ccc2c(c1)CCCC2", "score": -1.0364245176315308, "best_so_far": 0.09763296693563461}
+{"call": 54718, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)CCCN3)cc1", "score": -1.140973687171936, "best_so_far": 0.09763296693563461}
+{"call": 54719, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2c(c1)CCCC2", "score": -1.2750455141067505, "best_so_far": 0.09763296693563461}
+{"call": 54720, "smiles": "Cc1nc2cc(CNC(=O)c3ccc(N)cc3)ccc2o1", "score": -1.1070446968078613, "best_so_far": 0.09763296693563461}
+{"call": 54721, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(O)cc3s2)cn1", "score": -1.0041813850402832, "best_so_far": 0.09763296693563461}
+{"call": 54722, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(N)cc3)[nH]c2c1", "score": -1.1326724290847778, "best_so_far": 0.09763296693563461}
+{"call": 54723, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.943974494934082, "best_so_far": 0.09763296693563461}
+{"call": 54724, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.9283225536346436, "best_so_far": 0.09763296693563461}
+{"call": 54725, "smiles": "CN1CC[NH+](C2CCN(C(=O)Nc3ccccc3O)CC2)CC1", "score": -1.1432493925094604, "best_so_far": 0.09763296693563461}
+{"call": 54726, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -1.021499752998352, "best_so_far": 0.09763296693563461}
+{"call": 54727, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3N)CC2)cc1", "score": -1.0564292669296265, "best_so_far": 0.09763296693563461}
+{"call": 54728, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9202148914337158, "best_so_far": 0.09763296693563461}
+{"call": 54729, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -1.0633206367492676, "best_so_far": 0.09763296693563461}
+{"call": 54730, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874332547187805, "best_so_far": 0.09763296693563461}
+{"call": 54731, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9374967217445374, "best_so_far": 0.09763296693563461}
+{"call": 54732, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.9703894257545471, "best_so_far": 0.09763296693563461}
+{"call": 54733, "smiles": "O=C(c1cccnc1F)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.896240234375, "best_so_far": 0.09763296693563461}
+{"call": 54734, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2cccc(O)c2)CC1", "score": -1.259614109992981, "best_so_far": 0.09763296693563461}
+{"call": 54735, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.0833326578140259, "best_so_far": 0.09763296693563461}
+{"call": 54736, "smiles": "Cc1csc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)c1", "score": -1.041021466255188, "best_so_far": 0.09763296693563461}
+{"call": 54737, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)C1", "score": -1.2189805507659912, "best_so_far": 0.09763296693563461}
+{"call": 54738, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9794007539749146, "best_so_far": 0.09763296693563461}
+{"call": 54739, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -1.0000897645950317, "best_so_far": 0.09763296693563461}
+{"call": 54740, "smiles": "O=C(Nc1ccc(F)cc1Cl)C1CCN(c2ccccn2)CC1", "score": -0.8912137150764465, "best_so_far": 0.09763296693563461}
+{"call": 54741, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9020611047744751, "best_so_far": 0.09763296693563461}
+{"call": 54742, "smiles": "O=C(Nc1ccc(F)cc1)C1CCN(c2ccccc2F)CC1", "score": -1.0665017366409302, "best_so_far": 0.09763296693563461}
+{"call": 54743, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2cccc(Br)c2)CC1", "score": -0.9715307354927063, "best_so_far": 0.09763296693563461}
+{"call": 54744, "smiles": "Nc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0094544887542725, "best_so_far": 0.09763296693563461}
+{"call": 54745, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.948165237903595, "best_so_far": 0.09763296693563461}
+{"call": 54746, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccn2)CC1", "score": -0.9359955787658691, "best_so_far": 0.09763296693563461}
+{"call": 54747, "smiles": "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccn2)CC1", "score": -0.7346714735031128, "best_so_far": 0.09763296693563461}
+{"call": 54748, "smiles": "Cc1ncccc1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.9616187810897827, "best_so_far": 0.09763296693563461}
+{"call": 54749, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -0.9193176031112671, "best_so_far": 0.09763296693563461}
+{"call": 54750, "smiles": "Nc1cccnc1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.9523904323577881, "best_so_far": 0.09763296693563461}
+{"call": 54751, "smiles": "Cc1cccc(C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c1", "score": -1.0267677307128906, "best_so_far": 0.09763296693563461}
+{"call": 54752, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0463725328445435, "best_so_far": 0.09763296693563461}
+{"call": 54753, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0458085536956787, "best_so_far": 0.09763296693563461}
+{"call": 54754, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.3077999353408813, "best_so_far": 0.09763296693563461}
+{"call": 54755, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874255657196045, "best_so_far": 0.09763296693563461}
+{"call": 54756, "smiles": "O=C(Nc1ccc(F)nc1)N1CCN(c2ccccc2[S-])CC1", "score": -0.8635212182998657, "best_so_far": 0.09763296693563461}
+{"call": 54757, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9113718867301941, "best_so_far": 0.09763296693563461}
+{"call": 54758, "smiles": "O=C(Nc1ccc(I)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.871977686882019, "best_so_far": 0.09763296693563461}
+{"call": 54759, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ccccc2F)CC1", "score": -0.8274680376052856, "best_so_far": 0.09763296693563461}
+{"call": 54760, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9748715758323669, "best_so_far": 0.09763296693563461}
+{"call": 54761, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "score": -1.1835356950759888, "best_so_far": 0.09763296693563461}
+{"call": 54762, "smiles": "Cc1cc(Cl)ccc1NC1CCN(C(=O)c2ccccc2)CC1", "score": -1.0734539031982422, "best_so_far": 0.09763296693563461}
+{"call": 54763, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(I)c1", "score": -0.9215790033340454, "best_so_far": 0.09763296693563461}
+{"call": 54764, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc([NH3+])cc2)CC1", "score": -1.08988356590271, "best_so_far": 0.09763296693563461}
+{"call": 54765, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.964489758014679, "best_so_far": 0.09763296693563461}
+{"call": 54766, "smiles": "O=C(Nc1ccncc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8934085369110107, "best_so_far": 0.09763296693563461}
+{"call": 54767, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0261108875274658, "best_so_far": 0.09763296693563461}
+{"call": 54768, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(C)cc3[nH]2)cc1", "score": -1.3094078302383423, "best_so_far": 0.09763296693563461}
+{"call": 54769, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)cc1", "score": -0.9077571630477905, "best_so_far": 0.09763296693563461}
+{"call": 54770, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(C)cc3s2)cc1", "score": -1.182070255279541, "best_so_far": 0.09763296693563461}
+{"call": 54771, "smiles": "O=C(NCc1ccc(F)cc1)N1Cc2ccc(Cl)cc2C1", "score": -0.9677506685256958, "best_so_far": 0.09763296693563461}
+{"call": 54772, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.0833089351654053, "best_so_far": 0.09763296693563461}
+{"call": 54773, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.0735220909118652, "best_so_far": 0.09763296693563461}
+{"call": 54774, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.9331551194190979, "best_so_far": 0.09763296693563461}
+{"call": 54775, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -0.9792140126228333, "best_so_far": 0.09763296693563461}
+{"call": 54776, "smiles": "Cc1ccc(CNCc2ccccc2S(N)(=O)=O)cc1", "score": -1.5731298923492432, "best_so_far": 0.09763296693563461}
+{"call": 54777, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2201489210128784, "best_so_far": 0.09763296693563461}
+{"call": 54778, "smiles": "c1cnnc(-c2nc(-c3ccc(CN4CCCCC4)cc3)no2)c1", "score": -0.9458692073822021, "best_so_far": 0.09763296693563461}
+{"call": 54779, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1cc2ccccc2o1", "score": -1.2442364692687988, "best_so_far": 0.09763296693563461}
+{"call": 54780, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOC3=O)cc2)cc1", "score": -1.3271063566207886, "best_so_far": 0.09763296693563461}
+{"call": 54781, "smiles": "O=C(c1ccccc1F)N1CCC(Oc2ccc(O)cc2)CC1", "score": -1.17960524559021, "best_so_far": 0.09763296693563461}
+{"call": 54782, "smiles": "Cc1cc(I)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -0.9632855653762817, "best_so_far": 0.09763296693563461}
+{"call": 54783, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)on1", "score": -1.076317548751831, "best_so_far": 0.09763296693563461}
+{"call": 54784, "smiles": "Fc1ccc(C[NH2+][C@@H]2CCO[C@@H](c3ccc(F)cc3)C2)cc1", "score": -1.2855626344680786, "best_so_far": 0.09763296693563461}
+{"call": 54785, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)o2)CC1", "score": -1.1504377126693726, "best_so_far": 0.09763296693563461}
+{"call": 54786, "smiles": "CC1CCC(NC(=O)N2CCC(N3CCCC3=O)CC2)CC1", "score": -1.0221648216247559, "best_so_far": 0.09763296693563461}
+{"call": 54787, "smiles": "O=C(N[C@@H]1CCC(F)(F)C1)c1cnoc1-c1ccccc1", "score": -1.2085593938827515, "best_so_far": 0.09763296693563461}
+{"call": 54788, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cccc2n1", "score": -0.512597382068634, "best_so_far": 0.09763296693563461}
+{"call": 54789, "smiles": "O=C(Cc1ccc(F)cc1)N[C@H]1CCC[C@@H]1c1ncn[nH]1", "score": -1.1224607229232788, "best_so_far": 0.09763296693563461}
+{"call": 54790, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.210973858833313, "best_so_far": 0.09763296693563461}
+{"call": 54791, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611077070236206, "best_so_far": 0.09763296693563461}
+{"call": 54792, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1cc(F)ccc1F", "score": -0.878259003162384, "best_so_far": 0.09763296693563461}
+{"call": 54793, "smiles": "Cc1nn(C)cc1CNC(=O)Nc1ccccc1", "score": -1.6391748189926147, "best_so_far": 0.09763296693563461}
+{"call": 54794, "smiles": "CN1CCC(NCc2ccc(-c3ccc(F)cc3)cc2)CC1", "score": -1.146884799003601, "best_so_far": 0.09763296693563461}
+{"call": 54795, "smiles": "Cc1ccc(C[NH+]2CCC(Oc3ccc(F)cc3)CC2)cn1", "score": -1.313720464706421, "best_so_far": 0.09763296693563461}
+{"call": 54796, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.968320369720459, "best_so_far": 0.09763296693563461}
+{"call": 54797, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -1.0356998443603516, "best_so_far": 0.09763296693563461}
+{"call": 54798, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4622079133987427, "best_so_far": 0.09763296693563461}
+{"call": 54799, "smiles": "Nc1ccc(NC(=O)c2ccccc2C(F)(F)F)c(F)c1", "score": -0.9043509364128113, "best_so_far": 0.09763296693563461}
+{"call": 54800, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.002034068107605, "best_so_far": 0.09763296693563461}
+{"call": 54801, "smiles": "Oc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.266957402229309, "best_so_far": 0.09763296693563461}
+{"call": 54802, "smiles": "C[C@@H](CC(=O)NCc1ccc(F)c(F)c1)[NH+]1CCCCC1", "score": -1.1384016275405884, "best_so_far": 0.09763296693563461}
+{"call": 54803, "smiles": "Nc1ccc(C(=O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.4709054231643677, "best_so_far": 0.09763296693563461}
+{"call": 54804, "smiles": "CC(C)CC(=O)Nc1ccc(OC(=O)C(C)(C)C)cc1", "score": -1.5488938093185425, "best_so_far": 0.09763296693563461}
+{"call": 54805, "smiles": "Cc1ccc(NC(=O)c2ccnn2-c2ccc(F)cc2)s1", "score": -0.9903776049613953, "best_so_far": 0.09763296693563461}
+{"call": 54806, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCCC[C@@H](O)C1", "score": -1.4286850690841675, "best_so_far": 0.09763296693563461}
+{"call": 54807, "smiles": "O=C(C[NH+]1CCCC[C@H]1c1ccccc1)Nc1ncccc1Cl", "score": -1.0419400930404663, "best_so_far": 0.09763296693563461}
+{"call": 54808, "smiles": "C[C@H]1C[NH2+]CCN1C(=O)c1cccc(Nc2ccc(F)cc2)c1", "score": -1.0349470376968384, "best_so_far": 0.09763296693563461}
+{"call": 54809, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.554112434387207, "best_so_far": 0.09763296693563461}
+{"call": 54810, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9923151731491089, "best_so_far": 0.09763296693563461}
+{"call": 54811, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccccc1Br", "score": -1.0063625574111938, "best_so_far": 0.09763296693563461}
+{"call": 54812, "smiles": "Cc1ccccc1C[C@H]1CCCCN1C(=O)c1cccc(F)c1", "score": -0.9793541431427002, "best_so_far": 0.09763296693563461}
+{"call": 54813, "smiles": "C[C@H]1C[NH+](Cc2cccc(F)c2)CCN1Cc1ccccc1", "score": -1.3709471225738525, "best_so_far": 0.09763296693563461}
+{"call": 54814, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2cccc(F)c2)no1", "score": -1.198696255683899, "best_so_far": 0.09763296693563461}
+{"call": 54815, "smiles": "Cc1cccc(NC(=O)C(=O)Nc2ccc([O-])nc2)c1", "score": -1.4752647876739502, "best_so_far": 0.09763296693563461}
+{"call": 54816, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0364718437194824, "best_so_far": 0.09763296693563461}
+{"call": 54817, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9669268727302551, "best_so_far": 0.09763296693563461}
+{"call": 54818, "smiles": "O=CN1CCN(c2ccc(F)cc2)CC1", "score": -1.6922394037246704, "best_so_far": 0.09763296693563461}
+{"call": 54819, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)CCc2ccc(O)cc2)CC1", "score": -1.1573550701141357, "best_so_far": 0.09763296693563461}
+{"call": 54820, "smiles": "CN1CC[C@H](C(=O)Nc2ccc(C3CCCCC3)cc2)C1=O", "score": -1.1330196857452393, "best_so_far": 0.09763296693563461}
+{"call": 54821, "smiles": "C[C@H]1C[NH+](CC(=O)Nc2ccccc2)CCN1C1CCCCC1", "score": -1.3784265518188477, "best_so_far": 0.09763296693563461}
+{"call": 54822, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(F)cn1", "score": -1.568629503250122, "best_so_far": 0.09763296693563461}
+{"call": 54823, "smiles": "Cc1cc(F)ccc1N1CCC[C@H](NC(=O)C2CCCCC2)C1", "score": -0.9984002113342285, "best_so_far": 0.09763296693563461}
+{"call": 54824, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.0464863777160645, "best_so_far": 0.09763296693563461}
+{"call": 54825, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.2271387577056885, "best_so_far": 0.09763296693563461}
+{"call": 54826, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.8259587287902832, "best_so_far": 0.09763296693563461}
+{"call": 54827, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(I)cc1", "score": -1.2005388736724854, "best_so_far": 0.09763296693563461}
+{"call": 54828, "smiles": "CC1(NCc2ccccc2)CCN(c2ccc(Cl)cc2)CC1", "score": -1.361204743385315, "best_so_far": 0.09763296693563461}
+{"call": 54829, "smiles": "Cc1ccc2c(c1)OCCC2C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9525164365768433, "best_so_far": 0.09763296693563461}
+{"call": 54830, "smiles": "Fc1cccc(Cc2ccc(Cl)cc2)c1", "score": -1.6431021690368652, "best_so_far": 0.09763296693563461}
+{"call": 54831, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9937593936920166, "best_so_far": 0.09763296693563461}
+{"call": 54832, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2124980688095093, "best_so_far": 0.09763296693563461}
+{"call": 54833, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2F)C1)c1ccc(Br)cc1", "score": -0.9788065552711487, "best_so_far": 0.09763296693563461}
+{"call": 54834, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(O)cc1", "score": -1.4773591756820679, "best_so_far": 0.09763296693563461}
+{"call": 54835, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0855292081832886, "best_so_far": 0.09763296693563461}
+{"call": 54836, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(F)cc1", "score": -1.6013988256454468, "best_so_far": 0.09763296693563461}
+{"call": 54837, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.056129813194275, "best_so_far": 0.09763296693563461}
+{"call": 54838, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3ccn(C)n3)cs2)cc1", "score": -0.973914623260498, "best_so_far": 0.09763296693563461}
+{"call": 54839, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.549591064453125, "best_so_far": 0.09763296693563461}
+{"call": 54840, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)nc2ccccc12", "score": -0.45038294792175293, "best_so_far": 0.09763296693563461}
+{"call": 54841, "smiles": "CN1CCCc2cc(C(=O)N3CCC(c4cccc(F)c4)CC3)ccc21", "score": -0.5039147734642029, "best_so_far": 0.09763296693563461}
+{"call": 54842, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.761671245098114, "best_so_far": 0.09763296693563461}
+{"call": 54843, "smiles": "C[C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.0091443061828613, "best_so_far": 0.09763296693563461}
+{"call": 54844, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.071075439453125, "best_so_far": 0.09763296693563461}
+{"call": 54845, "smiles": "Cc1cc(C(=O)Nc2scnc2-c2ccc(Cl)cc2)no1", "score": -0.8781644105911255, "best_so_far": 0.09763296693563461}
+{"call": 54846, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "score": -1.0796195268630981, "best_so_far": 0.09763296693563461}
+{"call": 54847, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0315285921096802, "best_so_far": 0.09763296693563461}
+{"call": 54848, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(O)c1", "score": -1.2200961112976074, "best_so_far": 0.09763296693563461}
+{"call": 54849, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1", "score": -1.0657967329025269, "best_so_far": 0.09763296693563461}
+{"call": 54850, "smiles": "O=C1O[C@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)c2ccccc21", "score": -1.0617234706878662, "best_so_far": 0.09763296693563461}
+{"call": 54851, "smiles": "Nc1ccc(F)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1", "score": -1.0602596998214722, "best_so_far": 0.09763296693563461}
+{"call": 54852, "smiles": "[NH3+]c1ccc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cccc2c1", "score": -0.6181756258010864, "best_so_far": 0.09763296693563461}
+{"call": 54853, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6744568943977356, "best_so_far": 0.09763296693563461}
+{"call": 54854, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.38468027114868164, "best_so_far": 0.09763296693563461}
+{"call": 54855, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7731332182884216, "best_so_far": 0.09763296693563461}
+{"call": 54856, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)ns1", "score": -0.9028181433677673, "best_so_far": 0.09763296693563461}
+{"call": 54857, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9136072397232056, "best_so_far": 0.09763296693563461}
+{"call": 54858, "smiles": "Nc1ccccc1-c1ccc(NC(=O)c2cncc(F)n2)cc1", "score": -0.8841198086738586, "best_so_far": 0.09763296693563461}
+{"call": 54859, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2479791641235352, "best_so_far": 0.09763296693563461}
+{"call": 54860, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(N)cc2)CC1", "score": -1.0492504835128784, "best_so_far": 0.09763296693563461}
+{"call": 54861, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2627867460250854, "best_so_far": 0.09763296693563461}
+{"call": 54862, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1cccc(Cl)c1", "score": -1.3572341203689575, "best_so_far": 0.09763296693563461}
+{"call": 54863, "smiles": "CC1(C(=O)Nc2ccc(-c3ccc(F)cc3)cc2)COC1", "score": -1.4280388355255127, "best_so_far": 0.09763296693563461}
+{"call": 54864, "smiles": "Cc1cccc(C(=O)S(=O)(=O)c2cccc(N3CCCCC3)c2)c1", "score": -1.1531074047088623, "best_so_far": 0.09763296693563461}
+{"call": 54865, "smiles": "O=C(Nc1ncccc1Cl)N1CCCC[C@@H]1c1cccc(F)c1", "score": -0.755250096321106, "best_so_far": 0.09763296693563461}
+{"call": 54866, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCCC[C@@H]1c1cccc(F)c1", "score": -0.5113285779953003, "best_so_far": 0.09763296693563461}
+{"call": 54867, "smiles": "CC[C@@H]1CCCCN1C(=O)C1CCN(c2cccc(F)c2)CC1", "score": -0.9008886814117432, "best_so_far": 0.09763296693563461}
+{"call": 54868, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)C1", "score": -1.1264795064926147, "best_so_far": 0.09763296693563461}
+{"call": 54869, "smiles": "O=C(Nc1ncccc1Br)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.7386434674263, "best_so_far": 0.09763296693563461}
+{"call": 54870, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9699386954307556, "best_so_far": 0.09763296693563461}
+{"call": 54871, "smiles": "O=C(Nc1ccccc1Cl)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0250718593597412, "best_so_far": 0.09763296693563461}
+{"call": 54872, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5549489855766296, "best_so_far": 0.09763296693563461}
+{"call": 54873, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5544896721839905, "best_so_far": 0.09763296693563461}
+{"call": 54874, "smiles": "O=C(c1ccc(Cl)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5215736031532288, "best_so_far": 0.09763296693563461}
+{"call": 54875, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46646592020988464, "best_so_far": 0.09763296693563461}
+{"call": 54876, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.45739051699638367, "best_so_far": 0.09763296693563461}
+{"call": 54877, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.5388902425765991, "best_so_far": 0.09763296693563461}
+{"call": 54878, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5374608039855957, "best_so_far": 0.09763296693563461}
+{"call": 54879, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.45739319920539856, "best_so_far": 0.09763296693563461}
+{"call": 54880, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2cccc(F)c2)CC1", "score": -0.8061556816101074, "best_so_far": 0.09763296693563461}
+{"call": 54881, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2cccc(F)c2)CC1", "score": -0.6614745259284973, "best_so_far": 0.09763296693563461}
+{"call": 54882, "smiles": "O=C(c1cccc2cc(Cl)ccc12)N1CCC(c2cccc(F)c2)CC1", "score": -0.46599793434143066, "best_so_far": 0.09763296693563461}
+{"call": 54883, "smiles": "Cc1ccc2cccc(C(=O)N3CCC(c4cccc(F)c4)CC3)c2n1", "score": -0.48516854643821716, "best_so_far": 0.09763296693563461}
+{"call": 54884, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2c2cccc(F)c2)c2ccccc2n1", "score": -0.5188687443733215, "best_so_far": 0.09763296693563461}
+{"call": 54885, "smiles": "O=C(c1cccc2cc(O)ccc12)N1CCCC[C@@H]1c1cccc(F)c1", "score": -0.6060659885406494, "best_so_far": 0.09763296693563461}
+{"call": 54886, "smiles": "Nc1cc(C(=O)N2CCCC[C@@H]2c2cccc(F)c2)c2ccccc2n1", "score": -0.36429014801979065, "best_so_far": 0.09763296693563461}
+{"call": 54887, "smiles": "Cc1cc(C(=O)N2CCCC[C@@H]2c2cccc(F)c2)c2ccccc2n1", "score": -0.4331342279911041, "best_so_far": 0.09763296693563461}
+{"call": 54888, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4cccnc34)CC2)cc1", "score": -0.5441513061523438, "best_so_far": 0.09763296693563461}
+{"call": 54889, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46979963779449463, "best_so_far": 0.09763296693563461}
+{"call": 54890, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7609818577766418, "best_so_far": 0.09763296693563461}
+{"call": 54891, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8633684515953064, "best_so_far": 0.09763296693563461}
+{"call": 54892, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.5331448316574097, "best_so_far": 0.09763296693563461}
+{"call": 54893, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.7926992177963257, "best_so_far": 0.09763296693563461}
+{"call": 54894, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8588541150093079, "best_so_far": 0.09763296693563461}
+{"call": 54895, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6645060777664185, "best_so_far": 0.09763296693563461}
+{"call": 54896, "smiles": "Cc1nccnc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.775569498538971, "best_so_far": 0.09763296693563461}
+{"call": 54897, "smiles": "O=C(Nc1ncccc1Cl)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.6985593438148499, "best_so_far": 0.09763296693563461}
+{"call": 54898, "smiles": "O=C(Nc1ccccc1O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.176648736000061, "best_so_far": 0.09763296693563461}
+{"call": 54899, "smiles": "Cc1cccnc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8895972371101379, "best_so_far": 0.09763296693563461}
+{"call": 54900, "smiles": "O=C(Nc1ncccc1F)N1CCCC[C@H]1c1cccc(F)c1", "score": -0.936197817325592, "best_so_far": 0.09763296693563461}
+{"call": 54901, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCCC[C@H]1c1cccc(Cl)c1", "score": -0.941603422164917, "best_so_far": 0.09763296693563461}
+{"call": 54902, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@H]1c1cccc(F)c1", "score": -0.954090416431427, "best_so_far": 0.09763296693563461}
+{"call": 54903, "smiles": "Cc1cccnc1NC(=O)N1CCCC[C@H]1c1cccc([NH3+])c1", "score": -0.9307919144630432, "best_so_far": 0.09763296693563461}
+{"call": 54904, "smiles": "COc1ccc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1", "score": -0.9002248644828796, "best_so_far": 0.09763296693563461}
+{"call": 54905, "smiles": "O=C(COc1ccc(Br)cc1)Nc1nc2ccccc2s1", "score": -1.0674539804458618, "best_so_far": 0.09763296693563461}
+{"call": 54906, "smiles": "O=C(Cc1nc2ccccc2s1)NCc1ccc(F)cc1", "score": -1.0909579992294312, "best_so_far": 0.09763296693563461}
+{"call": 54907, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -0.9296254515647888, "best_so_far": 0.09763296693563461}
+{"call": 54908, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(N)n1", "score": -1.0023651123046875, "best_so_far": 0.09763296693563461}
+{"call": 54909, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)o2)cc1", "score": -1.5303301811218262, "best_so_far": 0.09763296693563461}
+{"call": 54910, "smiles": "O=C(CN1CCCC1=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.499820351600647, "best_so_far": 0.09763296693563461}
+{"call": 54911, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.1100412607192993, "best_so_far": 0.09763296693563461}
+{"call": 54912, "smiles": "Cn1cc(CNC(=O)C[C@@H]2CCCCO2)c2ccccc21", "score": -1.540305733680725, "best_so_far": 0.09763296693563461}
+{"call": 54913, "smiles": "C[NH+]1CC[C@@H](NC(=O)c2cn[nH]c2-c2ccc(F)cc2)C1", "score": -1.099106788635254, "best_so_far": 0.09763296693563461}
+{"call": 54914, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -1.0455275774002075, "best_so_far": 0.09763296693563461}
+{"call": 54915, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.1411746740341187, "best_so_far": 0.09763296693563461}
+{"call": 54916, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.1450982093811035, "best_so_far": 0.09763296693563461}
+{"call": 54917, "smiles": "Cc1cccc(OCC(=O)N2CC[NH+](C(C)(C)C)CC2)c1", "score": -1.398581624031067, "best_so_far": 0.09763296693563461}
+{"call": 54918, "smiles": "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)[C@@H]1CCCCO1", "score": -1.1406081914901733, "best_so_far": 0.09763296693563461}
+{"call": 54919, "smiles": "Cc1ncc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)s1", "score": -0.8147855401039124, "best_so_far": 0.09763296693563461}
+{"call": 54920, "smiles": "O=C(COc1ccc(F)cc1)N1CC[NH+](C2CCOCC2)CC1", "score": -1.3908964395523071, "best_so_far": 0.09763296693563461}
+{"call": 54921, "smiles": "CC(C)(C)CCC(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1", "score": -0.9560470581054688, "best_so_far": 0.09763296693563461}
+{"call": 54922, "smiles": "Fc1ccc(CNC2CCN(c3ccccc3)CC2)cc1Cl", "score": -1.0263688564300537, "best_so_far": 0.09763296693563461}
+{"call": 54923, "smiles": "O=C(N[C@@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)cc1", "score": -1.0274193286895752, "best_so_far": 0.09763296693563461}
+{"call": 54924, "smiles": "Oc1cccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1", "score": -1.3613916635513306, "best_so_far": 0.09763296693563461}
+{"call": 54925, "smiles": "O=C1CCCCc2cccc(CNC(=O)C3CCSCC3)c21", "score": -1.0188926458358765, "best_so_far": 0.09763296693563461}
+{"call": 54926, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.140379548072815, "best_so_far": 0.09763296693563461}
+{"call": 54927, "smiles": "CS(=O)(=O)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.192510962486267, "best_so_far": 0.09763296693563461}
+{"call": 54928, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.1469242572784424, "best_so_far": 0.09763296693563461}
+{"call": 54929, "smiles": "Cc1cc(C)cc(CNc2ccc(-c3ccccc3)cc2)c1", "score": -1.520315170288086, "best_so_far": 0.09763296693563461}
+{"call": 54930, "smiles": "C[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1c1ccc(Cl)cc1", "score": -1.0055651664733887, "best_so_far": 0.09763296693563461}
+{"call": 54931, "smiles": "Cc1c(C(=O)Nc2ccccc2O)cnn1-c1ccc(F)cc1", "score": -0.8279077410697937, "best_so_far": 0.09763296693563461}
+{"call": 54932, "smiles": "Cc1ccc(NC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3456240892410278, "best_so_far": 0.09763296693563461}
+{"call": 54933, "smiles": "Cc1ccc(C(=O)CNC(=O)c2ccc(F)cc2)cc1", "score": -1.3873742818832397, "best_so_far": 0.09763296693563461}
+{"call": 54934, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5235581398010254, "best_so_far": 0.09763296693563461}
+{"call": 54935, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1csc(-c2ccccc2)n1", "score": -1.049023151397705, "best_so_far": 0.09763296693563461}
+{"call": 54936, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(F)cc3)[nH]c2c1", "score": -0.9363362193107605, "best_so_far": 0.09763296693563461}
+{"call": 54937, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.5012389421463013, "best_so_far": 0.09763296693563461}
+{"call": 54938, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)no1", "score": -1.1217890977859497, "best_so_far": 0.09763296693563461}
+{"call": 54939, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.32729625701904297, "best_so_far": 0.09763296693563461}
+{"call": 54940, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(C)c1", "score": -0.9664062857627869, "best_so_far": 0.09763296693563461}
+{"call": 54941, "smiles": "O=C(c1ncc(-c2ccc(F)cc2)s1)N1CCCOC2(CCOCC2)C1", "score": -0.9623491168022156, "best_so_far": 0.09763296693563461}
+{"call": 54942, "smiles": "Cn1cc(-c2nc(-c3ccc(F)cc3)no2)c(-c2ccc(F)cc2)n1", "score": -0.46513599157333374, "best_so_far": 0.09763296693563461}
+{"call": 54943, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(N)cc3)n2)o1", "score": -1.215872049331665, "best_so_far": 0.09763296693563461}
+{"call": 54944, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.1039705276489258, "best_so_far": 0.09763296693563461}
+{"call": 54945, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -1.069238305091858, "best_so_far": 0.09763296693563461}
+{"call": 54946, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)[nH]1", "score": -0.9077110290527344, "best_so_far": 0.09763296693563461}
+{"call": 54947, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)sn3)n2)cc1", "score": -1.0780837535858154, "best_so_far": 0.09763296693563461}
+{"call": 54948, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cn1", "score": -1.0618457794189453, "best_so_far": 0.09763296693563461}
+{"call": 54949, "smiles": "Cc1ccc(C[NH2+][C@H]2CCC[C@@H](c3ccc(F)cc3)C2)cn1", "score": -1.0954383611679077, "best_so_far": 0.09763296693563461}
+{"call": 54950, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)nn1", "score": -0.8553382754325867, "best_so_far": 0.09763296693563461}
+{"call": 54951, "smiles": "Fc1ccc(C[NH2+][C@H]2CCCN(c3ccc(Br)cc3)C2)cc1", "score": -1.1777722835540771, "best_so_far": 0.09763296693563461}
+{"call": 54952, "smiles": "Nc1ccc(C(=O)NC2(c3ccc(Br)cc3)CCC2)cn1", "score": -1.1598643064498901, "best_so_far": 0.09763296693563461}
+{"call": 54953, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.301507830619812, "best_so_far": 0.09763296693563461}
+{"call": 54954, "smiles": "Cc1nc(-c2ccc(O)cc2)ccc1NC(=O)c1ccccc1", "score": -1.0348213911056519, "best_so_far": 0.09763296693563461}
+{"call": 54955, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)c1scnc1C1CCOCC1", "score": -0.9769853949546814, "best_so_far": 0.09763296693563461}
+{"call": 54956, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "score": -1.1660256385803223, "best_so_far": 0.09763296693563461}
+{"call": 54957, "smiles": "O=C(c1ccc(F)cc1O)N1CCN(CC2CCCCC2)CC1", "score": -1.028167486190796, "best_so_far": 0.09763296693563461}
+{"call": 54958, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1", "score": -0.6147026419639587, "best_so_far": 0.09763296693563461}
+{"call": 54959, "smiles": "O=C(C[C@@H]1CCCc2ccccc21)N1CCN(C(=O)c2ccccc2)CC1", "score": -0.8250462412834167, "best_so_far": 0.09763296693563461}
+{"call": 54960, "smiles": "Nc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.315443754196167, "best_so_far": 0.09763296693563461}
+{"call": 54961, "smiles": "COc1ccc(C(C)(C)C(=O)N[C@H]2CC[C@@H](O)CC2)cc1", "score": -1.5341459512710571, "best_so_far": 0.09763296693563461}
+{"call": 54962, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.6389617323875427, "best_so_far": 0.09763296693563461}
+{"call": 54963, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7725501656532288, "best_so_far": 0.09763296693563461}
+{"call": 54964, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1F", "score": -1.38723623752594, "best_so_far": 0.09763296693563461}
+{"call": 54965, "smiles": "C[NH+]1CC[C@@]2(CCCN(C(=O)NCc3ccccc3)C2)C1", "score": -1.5594733953475952, "best_so_far": 0.09763296693563461}
+{"call": 54966, "smiles": "C[NH+]1CCC(CNC(=O)CC(C)(C)c2ccccc2)CC1", "score": -1.5429356098175049, "best_so_far": 0.09763296693563461}
+{"call": 54967, "smiles": "c1ccc(CN2CCC3C(C2)CN3Cc2ccccc2)cc1", "score": -1.4893347024917603, "best_so_far": 0.09763296693563461}
+{"call": 54968, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.7504008412361145, "best_so_far": 0.09763296693563461}
+{"call": 54969, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5925309062004089, "best_so_far": 0.09763296693563461}
+{"call": 54970, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3409176766872406, "best_so_far": 0.09763296693563461}
+{"call": 54971, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6967087984085083, "best_so_far": 0.09763296693563461}
+{"call": 54972, "smiles": "Cc1ccc(Cc2nc(-c3ccc(S(N)(=O)=O)cc3)no2)cc1", "score": -1.2121673822402954, "best_so_far": 0.09763296693563461}
+{"call": 54973, "smiles": "Cc1noc(-c2ccc(F)cc2)c1-c1nc(-c2ccc(F)cc2)no1", "score": -0.5760209560394287, "best_so_far": 0.09763296693563461}
+{"call": 54974, "smiles": "Cc1ccc(-c2noc(-c3cc(C)nn3-c3ccc(F)cc3)n2)cc1", "score": -0.5459134578704834, "best_so_far": 0.09763296693563461}
+{"call": 54975, "smiles": "Cc1ccc(-c2noc(-c3cnn(C)c3-c3ccc(Cl)cc3)n2)cc1", "score": -0.5187562108039856, "best_so_far": 0.09763296693563461}
+{"call": 54976, "smiles": "Cc1cc(C)c(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)c(C)c1", "score": -0.7086447477340698, "best_so_far": 0.09763296693563461}
+{"call": 54977, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)nc2)CC1", "score": -0.5620251297950745, "best_so_far": 0.09763296693563461}
+{"call": 54978, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8050348162651062, "best_so_far": 0.09763296693563461}
+{"call": 54979, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.7767079472541809, "best_so_far": 0.09763296693563461}
+{"call": 54980, "smiles": "O=C(Nc1ncccc1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8279870748519897, "best_so_far": 0.09763296693563461}
+{"call": 54981, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.7680460810661316, "best_so_far": 0.09763296693563461}
+{"call": 54982, "smiles": "Cc1c(C(=O)N[C@@H]2CCCC[C@H]2C)ccn1-c1ccc(F)cc1", "score": -0.8488883376121521, "best_so_far": 0.09763296693563461}
+{"call": 54983, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(Br)cc2)cn1", "score": -1.0887876749038696, "best_so_far": 0.09763296693563461}
+{"call": 54984, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -1.0357192754745483, "best_so_far": 0.09763296693563461}
+{"call": 54985, "smiles": "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.1058193445205688, "best_so_far": 0.09763296693563461}
+{"call": 54986, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2[nH]1", "score": -0.9613121747970581, "best_so_far": 0.09763296693563461}
+{"call": 54987, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.372009515762329, "best_so_far": 0.09763296693563461}
+{"call": 54988, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7046674489974976, "best_so_far": 0.09763296693563461}
+{"call": 54989, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.3316218852996826, "best_so_far": 0.09763296693563461}
+{"call": 54990, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2ccsn2)CC1", "score": -1.294355869293213, "best_so_far": 0.09763296693563461}
+{"call": 54991, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8101009130477905, "best_so_far": 0.09763296693563461}
+{"call": 54992, "smiles": "Nc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.9729048609733582, "best_so_far": 0.09763296693563461}
+{"call": 54993, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.1192330121994019, "best_so_far": 0.09763296693563461}
+{"call": 54994, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1383211612701416, "best_so_far": 0.09763296693563461}
+{"call": 54995, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ncccc3C)CC2)cc1", "score": -1.0577881336212158, "best_so_far": 0.09763296693563461}
+{"call": 54996, "smiles": "[NH3+][C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.938547670841217, "best_so_far": 0.09763296693563461}
+{"call": 54997, "smiles": "O=C(Nc1ccccc1Cl)N1CCO[C@H](c2cccc(F)c2)C1", "score": -1.0291904211044312, "best_so_far": 0.09763296693563461}
+{"call": 54998, "smiles": "Cn1ccc(NC(=O)[C@H]2CCN(c3cccc(Cl)c3)C2)n1", "score": -1.0960298776626587, "best_so_far": 0.09763296693563461}
+{"call": 54999, "smiles": "Cc1nocc1C(=O)N[C@@H]1CCO[C@H]1c1cccc(F)c1", "score": -1.1405819654464722, "best_so_far": 0.09763296693563461}
+{"call": 55000, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5264787673950195, "best_so_far": 0.09763296693563461}
+{"call": 55001, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCC(c2ccc(F)cc2)CC1", "score": -0.678861677646637, "best_so_far": 0.09763296693563461}
+{"call": 55002, "smiles": "Cc1c(F)cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1F", "score": -0.46791407465934753, "best_so_far": 0.09763296693563461}
+{"call": 55003, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5370599627494812, "best_so_far": 0.09763296693563461}
+{"call": 55004, "smiles": "Cc1cc(-c2nc(-c3ccc(F)cc3)no2)n(-c2ccc(F)cc2)n1", "score": -0.47107839584350586, "best_so_far": 0.09763296693563461}
+{"call": 55005, "smiles": "Cc1ccc(-c2nn(C)cc2-c2nc(-c3ccc(F)cc3)no2)cc1", "score": -0.6284282803535461, "best_so_far": 0.09763296693563461}
+{"call": 55006, "smiles": "Cc1cc(-c2nc(-c3ccc(Cl)cc3)no2)n(-c2ccc(F)cc2)n1", "score": -0.5098402500152588, "best_so_far": 0.09763296693563461}
+{"call": 55007, "smiles": "Cc1cc(-c2nc(-c3ccc(F)cc3)no2)n(-c2ccc(F)cc2)n1", "score": -0.5650262832641602, "best_so_far": 0.09763296693563461}
+{"call": 55008, "smiles": "Cc1ccc(-n2nc(C)cc2-c2nc(-c3ccc(F)cc3)no2)cc1", "score": -0.5479985475540161, "best_so_far": 0.09763296693563461}
+{"call": 55009, "smiles": "Cc1ccc(-c2noc(-c3cc(C)nn3-c3ccc(F)cc3)n2)cc1", "score": -0.6120932102203369, "best_so_far": 0.09763296693563461}
+{"call": 55010, "smiles": "Cc1ccc(-c2noc(-c3cn(C)nc3-c3ccc(F)cc3)n2)cc1", "score": -0.5342584848403931, "best_so_far": 0.09763296693563461}
+{"call": 55011, "smiles": "Cc1cc(-c2nc(-c3ccc(Cl)cc3)no2)n(-c2ccc(F)cc2)n1", "score": -0.41543257236480713, "best_so_far": 0.09763296693563461}
+{"call": 55012, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1", "score": -0.7285511493682861, "best_so_far": 0.09763296693563461}
+{"call": 55013, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)C(C)(C)C(C)C)CC2)cc1", "score": -0.8846262097358704, "best_so_far": 0.09763296693563461}
+{"call": 55014, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.7368786334991455, "best_so_far": 0.09763296693563461}
+{"call": 55015, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)nc2)CC1", "score": -0.6452891826629639, "best_so_far": 0.09763296693563461}
+{"call": 55016, "smiles": "Cc1ccc(-c2noc(-c3nc(-c4ccc(F)cc4)sc3C)n2)cc1", "score": -0.3746661841869354, "best_so_far": 0.09763296693563461}
+{"call": 55017, "smiles": "Cc1ccc(-c2noc(-c3cn(C)nc3-c3ccc(F)cc3)n2)cc1", "score": -0.536832332611084, "best_so_far": 0.09763296693563461}
+{"call": 55018, "smiles": "Cc1onc(-c2ccc(F)cc2)c1-c1nc(-c2ccc(O)cc2)no1", "score": -0.6281750798225403, "best_so_far": 0.09763296693563461}
+{"call": 55019, "smiles": "Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)c(-c2ccc(F)cc2)n1", "score": -0.40293261408805847, "best_so_far": 0.09763296693563461}
+{"call": 55020, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6471392512321472, "best_so_far": 0.09763296693563461}
+{"call": 55021, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.502993643283844, "best_so_far": 0.09763296693563461}
+{"call": 55022, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8872637748718262, "best_so_far": 0.09763296693563461}
+{"call": 55023, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.40616434812545776, "best_so_far": 0.09763296693563461}
+{"call": 55024, "smiles": "O=C(c1ccc2ncc(Cl)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.40232163667678833, "best_so_far": 0.09763296693563461}
+{"call": 55025, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46085411310195923, "best_so_far": 0.09763296693563461}
+{"call": 55026, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7607467174530029, "best_so_far": 0.09763296693563461}
+{"call": 55027, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4645722806453705, "best_so_far": 0.09763296693563461}
+{"call": 55028, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2c(F)cc(F)cc2Cl)CC1", "score": -0.20977702736854553, "best_so_far": 0.09763296693563461}
+{"call": 55029, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)c(C)cc1O", "score": -0.6511601805686951, "best_so_far": 0.09763296693563461}
+{"call": 55030, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2cc(F)c(F)cc2F)CC1", "score": -0.3259122967720032, "best_so_far": 0.09763296693563461}
+{"call": 55031, "smiles": "Cc1cc(F)c(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)c(F)c1", "score": -0.46382856369018555, "best_so_far": 0.09763296693563461}
+{"call": 55032, "smiles": "C[C@@H](CCn1cccn1)C(=O)NCCc1ccc(Br)cc1", "score": -1.335356593132019, "best_so_far": 0.09763296693563461}
+{"call": 55033, "smiles": "O=C(CC1CCCCC1)N[C@@H]1CCCN(c2ccccc2)CC1", "score": -1.526392936706543, "best_so_far": 0.09763296693563461}
+{"call": 55034, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)no1", "score": -1.1246867179870605, "best_so_far": 0.09763296693563461}
+{"call": 55035, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.147077202796936, "best_so_far": 0.09763296693563461}
+{"call": 55036, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.4734044075012207, "best_so_far": 0.09763296693563461}
+{"call": 55037, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0687787532806396, "best_so_far": 0.09763296693563461}
+{"call": 55038, "smiles": "Nc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1", "score": -1.1750494241714478, "best_so_far": 0.09763296693563461}
+{"call": 55039, "smiles": "O=C(NCc1ccccc1)N1CC[C@H](O)C2(CCCC2)C1", "score": -1.549595594406128, "best_so_far": 0.09763296693563461}
+{"call": 55040, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.2756707668304443, "best_so_far": 0.09763296693563461}
+{"call": 55041, "smiles": "O=C(CCN=C(O)CC1CCCCC1)NCC1CCCCC1", "score": -1.5598759651184082, "best_so_far": 0.09763296693563461}
+{"call": 55042, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCC2(CCOCC2)C1", "score": -1.505592942237854, "best_so_far": 0.09763296693563461}
+{"call": 55043, "smiles": "O=C(c1ccc(O)cc1O)N1CCCC[C@H]1Cc1ccccc1", "score": -1.3119105100631714, "best_so_far": 0.09763296693563461}
+{"call": 55044, "smiles": "C[C@H]1CCC[NH+](CC(=O)Nc2ccc(C(=O)[O-])cc2)C1", "score": -1.5235413312911987, "best_so_far": 0.09763296693563461}
+{"call": 55045, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1972774267196655, "best_so_far": 0.09763296693563461}
+{"call": 55046, "smiles": "O=C(Nc1cc(Cl)ccc1[OH2+])N1CCCC(N2CCOCC2)C1", "score": -0.999931275844574, "best_so_far": 0.09763296693563461}
+{"call": 55047, "smiles": "Cc1[nH]c(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)c[nH+]1", "score": -1.08634614944458, "best_so_far": 0.09763296693563461}
+{"call": 55048, "smiles": "Cc1ccc(CC(=O)NCc2cc3ccccc3s2)cc1", "score": -1.2974711656570435, "best_so_far": 0.09763296693563461}
+{"call": 55049, "smiles": "O=C(c1ccc(O)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.268081545829773, "best_so_far": 0.09763296693563461}
+{"call": 55050, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)nn1", "score": -0.8463000059127808, "best_so_far": 0.09763296693563461}
+{"call": 55051, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1cccc(Cl)c1", "score": -1.2052481174468994, "best_so_far": 0.09763296693563461}
+{"call": 55052, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "score": -1.0116206407546997, "best_so_far": 0.09763296693563461}
+{"call": 55053, "smiles": "O=C(N[C@H]1CCCCC1=O)C1CCN(c2ccccc2)CC1", "score": -1.2800614833831787, "best_so_far": 0.09763296693563461}
+{"call": 55054, "smiles": "Fc1ccc(-c2noc(CCOc3ccc(Br)cc3)n2)cc1", "score": -1.202310562133789, "best_so_far": 0.09763296693563461}
+{"call": 55055, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.235812783241272, "best_so_far": 0.09763296693563461}
+{"call": 55056, "smiles": "CCC(C)(C)C(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.3213586807250977, "best_so_far": 0.09763296693563461}
+{"call": 55057, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)c3ccc(C)s3)C2)cc1", "score": -1.2301254272460938, "best_so_far": 0.09763296693563461}
+{"call": 55058, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2327852249145508, "best_so_far": 0.09763296693563461}
+{"call": 55059, "smiles": "C[C@@]1(C2CC2)CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.8071668744087219, "best_so_far": 0.09763296693563461}
+{"call": 55060, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -0.8810733556747437, "best_so_far": 0.09763296693563461}
+{"call": 55061, "smiles": "O=C(NCc1ccc(F)cc1)C(=O)N1CCC[C@@H](O)C1", "score": -1.4630861282348633, "best_so_far": 0.09763296693563461}
+{"call": 55062, "smiles": "Nc1ccc(C[NH2+][C@H]2CCCC[C@@H]2c2cccc(F)c2)cc1", "score": -1.2478452920913696, "best_so_far": 0.09763296693563461}
+{"call": 55063, "smiles": "O=C(NC1(c2ccccc2)CCOCC1)c1ccc(F)cc1F", "score": -1.2318309545516968, "best_so_far": 0.09763296693563461}
+{"call": 55064, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)[C@@H]1CC12CCCC2", "score": -1.3400510549545288, "best_so_far": 0.09763296693563461}
+{"call": 55065, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)C1CCCCC1", "score": -1.1158591508865356, "best_so_far": 0.09763296693563461}
+{"call": 55066, "smiles": "O=C(Nc1ccc(Cl)cc1)c1cc(N2CCOCC2)ccc1Cl", "score": -0.9085816740989685, "best_so_far": 0.09763296693563461}
+{"call": 55067, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.201827049255371, "best_so_far": 0.09763296693563461}
+{"call": 55068, "smiles": "COc1ccc(NC(=O)Nc2nc(C)cs2)cc1", "score": -1.5551406145095825, "best_so_far": 0.09763296693563461}
+{"call": 55069, "smiles": "O=C(Nc1ccc(-c2ncco2)cc1)c1cn2ccccc2[nH+]1", "score": -1.21173095703125, "best_so_far": 0.09763296693563461}
+{"call": 55070, "smiles": "Cc1cccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)c1", "score": -1.052848219871521, "best_so_far": 0.09763296693563461}
+{"call": 55071, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)nn1", "score": -0.8177706599235535, "best_so_far": 0.09763296693563461}
+{"call": 55072, "smiles": "O=C(N[C@H]1CCCCC1=O)C1CCN(c2ccccc2)CC1", "score": -1.2747200727462769, "best_so_far": 0.09763296693563461}
+{"call": 55073, "smiles": "O=C(Nc1ccc2nc[nH]c2c1)c1cnn(-c2ccccc2)c1", "score": -1.067286729812622, "best_so_far": 0.09763296693563461}
+{"call": 55074, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@H]1NC(=O)c1ccc(O)cc1", "score": -1.136762261390686, "best_so_far": 0.09763296693563461}
+{"call": 55075, "smiles": "C[C@H]1CCCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.3552237749099731, "best_so_far": 0.09763296693563461}
+{"call": 55076, "smiles": "Cc1cc(NC(=O)C(=O)NC2CCCCC2)ccc1F", "score": -1.296749472618103, "best_so_far": 0.09763296693563461}
+{"call": 55077, "smiles": "O=C(Nc1ccc(Br)cn1)N1CCC[NH+](C2CCOCC2)CC1", "score": -1.0960235595703125, "best_so_far": 0.09763296693563461}
+{"call": 55078, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.040832281112671, "best_so_far": 0.09763296693563461}
+{"call": 55079, "smiles": "Cc1ccc(CN2CCCN(C(=O)[NH+]3CCOCC3)CC2)cc1", "score": -1.4653030633926392, "best_so_far": 0.09763296693563461}
+{"call": 55080, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1665613651275635, "best_so_far": 0.09763296693563461}
+{"call": 55081, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2791306972503662, "best_so_far": 0.09763296693563461}
+{"call": 55082, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -0.9047260880470276, "best_so_far": 0.09763296693563461}
+{"call": 55083, "smiles": "Clc1ccc(CNc2ccc(-c3cccc(Cl)c3)cc2)cc1", "score": -1.0993127822875977, "best_so_far": 0.09763296693563461}
+{"call": 55084, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "score": -0.8737804889678955, "best_so_far": 0.09763296693563461}
+{"call": 55085, "smiles": "O=C(Nc1ccccc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.9978193044662476, "best_so_far": 0.09763296693563461}
+{"call": 55086, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.1473488807678223, "best_so_far": 0.09763296693563461}
+{"call": 55087, "smiles": "O=C(NC1CCCCCC1)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.3230226039886475, "best_so_far": 0.09763296693563461}
+{"call": 55088, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1604607105255127, "best_so_far": 0.09763296693563461}
+{"call": 55089, "smiles": "O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1", "score": -1.4062492847442627, "best_so_far": 0.09763296693563461}
+{"call": 55090, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874323010444641, "best_so_far": 0.09763296693563461}
+{"call": 55091, "smiles": "Cc1cc(NC(=O)c2ccc(C(=O)[O-])cc2)ccc1I", "score": -1.034978985786438, "best_so_far": 0.09763296693563461}
+{"call": 55092, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Cl)c1", "score": -1.0373766422271729, "best_so_far": 0.09763296693563461}
+{"call": 55093, "smiles": "Cc1cc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1510820388793945, "best_so_far": 0.09763296693563461}
+{"call": 55094, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Br)cc2)CC1", "score": -0.906330406665802, "best_so_far": 0.09763296693563461}
+{"call": 55095, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(Cl)c2)no1", "score": -1.1430479288101196, "best_so_far": 0.09763296693563461}
+{"call": 55096, "smiles": "Cc1ccc([C@H]2C[C@H](NC(=O)c3ccccc3F)CCO2)cc1", "score": -1.2616876363754272, "best_so_far": 0.09763296693563461}
+{"call": 55097, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1126788854599, "best_so_far": 0.09763296693563461}
+{"call": 55098, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599936008453369, "best_so_far": 0.09763296693563461}
+{"call": 55099, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9641329646110535, "best_so_far": 0.09763296693563461}
+{"call": 55100, "smiles": "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "score": -0.7266529202461243, "best_so_far": 0.09763296693563461}
+{"call": 55101, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9539310336112976, "best_so_far": 0.09763296693563461}
+{"call": 55102, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -1.0031375885009766, "best_so_far": 0.09763296693563461}
+{"call": 55103, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)[nH]1", "score": -1.2195518016815186, "best_so_far": 0.09763296693563461}
+{"call": 55104, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nn1", "score": -0.7927281260490417, "best_so_far": 0.09763296693563461}
+{"call": 55105, "smiles": "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.1310831308364868, "best_so_far": 0.09763296693563461}
+{"call": 55106, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0275700092315674, "best_so_far": 0.09763296693563461}
+{"call": 55107, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)o1", "score": -0.8333864808082581, "best_so_far": 0.09763296693563461}
+{"call": 55108, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -1.1126437187194824, "best_so_far": 0.09763296693563461}
+{"call": 55109, "smiles": "Cc1ccc([C@@H]2OCC[C@H]2NC(=O)c2cc(C)[nH]n2)cc1", "score": -1.1887801885604858, "best_so_far": 0.09763296693563461}
+{"call": 55110, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(Br)c2)n[nH]1", "score": -1.1272776126861572, "best_so_far": 0.09763296693563461}
+{"call": 55111, "smiles": "C[NH+]1CC[C@@H](NC(=O)c2csnc2-c2cccc(F)c2)C1", "score": -0.9403512477874756, "best_so_far": 0.09763296693563461}
+{"call": 55112, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(F)cc2)CC[NH+]1C1CCCCC1", "score": -0.9293058514595032, "best_so_far": 0.09763296693563461}
+{"call": 55113, "smiles": "CN(C(=O)c1ccc(N2CCCCC2)nc1)c1ccc(Cl)cc1", "score": -0.8770588040351868, "best_so_far": 0.09763296693563461}
+{"call": 55114, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)C1CCCCC1", "score": -1.0411567687988281, "best_so_far": 0.09763296693563461}
+{"call": 55115, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2C)cc1", "score": -1.1772916316986084, "best_so_far": 0.09763296693563461}
+{"call": 55116, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.8299580812454224, "best_so_far": 0.09763296693563461}
+{"call": 55117, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1300143003463745, "best_so_far": 0.09763296693563461}
+{"call": 55118, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8355520963668823, "best_so_far": 0.09763296693563461}
+{"call": 55119, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Br)cc2)C1)c1ccccc1O", "score": -1.0807465314865112, "best_so_far": 0.09763296693563461}
+{"call": 55120, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccc(Br)cn2)CC1", "score": -0.7620856761932373, "best_so_far": 0.09763296693563461}
+{"call": 55121, "smiles": "C[NH+]1CCN(C(=O)NC[C@@H](O)c2cc(F)ccc2F)CC1", "score": -1.044954538345337, "best_so_far": 0.09763296693563461}
+{"call": 55122, "smiles": "O=C(NC1CC[NH2+]CC1)N1CCC(c2cc(F)ccc2F)CC1", "score": -0.8458847403526306, "best_so_far": 0.09763296693563461}
+{"call": 55123, "smiles": "Cc1ccc(Cl)cc1N1CCN(C(=O)Nc2ccccc2)CC1", "score": -0.9996933341026306, "best_so_far": 0.09763296693563461}
+{"call": 55124, "smiles": "O=C(Nc1c(F)cncc1Cl)c1ccc(C(F)(F)F)cc1", "score": -0.6354475021362305, "best_so_far": 0.09763296693563461}
+{"call": 55125, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NCC(C)(C)O)cc2)CC1", "score": -1.5083268880844116, "best_so_far": 0.09763296693563461}
+{"call": 55126, "smiles": "NC(=O)c1ccc(C(=O)Nc2ccc(Cl)c(O)c2)cc1", "score": -1.103575348854065, "best_so_far": 0.09763296693563461}
+{"call": 55127, "smiles": "O=C1CCC[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1", "score": -1.155640959739685, "best_so_far": 0.09763296693563461}
+{"call": 55128, "smiles": "Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c(N)c1", "score": -0.9316897392272949, "best_so_far": 0.09763296693563461}
+{"call": 55129, "smiles": "O=C(N[C@@H]1CC12CCC2)c1ccc(C(F)(F)F)cc1", "score": -1.186273217201233, "best_so_far": 0.09763296693563461}
+{"call": 55130, "smiles": "Cc1ccc(Br)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1", "score": -0.8123302459716797, "best_so_far": 0.09763296693563461}
+{"call": 55131, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1", "score": -0.9678254127502441, "best_so_far": 0.09763296693563461}
+{"call": 55132, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.1996703147888184, "best_so_far": 0.09763296693563461}
+{"call": 55133, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)no1", "score": -0.9555234313011169, "best_so_far": 0.09763296693563461}
+{"call": 55134, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.133196473121643, "best_so_far": 0.09763296693563461}
+{"call": 55135, "smiles": "Cc1ccc(-n2nccc2NC(=O)c2cc(C)c[nH]2)cc1", "score": -1.1909494400024414, "best_so_far": 0.09763296693563461}
+{"call": 55136, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8990687727928162, "best_so_far": 0.09763296693563461}
+{"call": 55137, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccc(N)cn3)CC2)cc1", "score": -1.0256235599517822, "best_so_far": 0.09763296693563461}
+{"call": 55138, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0824717283248901, "best_so_far": 0.09763296693563461}
+{"call": 55139, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc1", "score": -0.9345643520355225, "best_so_far": 0.09763296693563461}
+{"call": 55140, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)nn1", "score": -0.7049062848091125, "best_so_far": 0.09763296693563461}
+{"call": 55141, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0715460777282715, "best_so_far": 0.09763296693563461}
+{"call": 55142, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nn1", "score": -0.8579292297363281, "best_so_far": 0.09763296693563461}
+{"call": 55143, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)nn1", "score": -0.8765383958816528, "best_so_far": 0.09763296693563461}
+{"call": 55144, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0316153764724731, "best_so_far": 0.09763296693563461}
+{"call": 55145, "smiles": "O=C(Nc1ccccc1F)N1CCOC[C@H]1c1ccc(Br)cc1", "score": -1.0981879234313965, "best_so_far": 0.09763296693563461}
+{"call": 55146, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccccc1I", "score": -0.8215431571006775, "best_so_far": 0.09763296693563461}
+{"call": 55147, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CC[NH2+]C[C@H]1c1ccc(Cl)cc1", "score": -0.9456667304039001, "best_so_far": 0.09763296693563461}
+{"call": 55148, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0436608791351318, "best_so_far": 0.09763296693563461}
+{"call": 55149, "smiles": "Cc1csc(NC(=O)c2ccn(-c3ccc(I)cc3)n2)n1", "score": -0.7792551517486572, "best_so_far": 0.09763296693563461}
+{"call": 55150, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.048040509223938, "best_so_far": 0.09763296693563461}
+{"call": 55151, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3)on2)on1", "score": -1.0987775325775146, "best_so_far": 0.09763296693563461}
+{"call": 55152, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.0318936109542847, "best_so_far": 0.09763296693563461}
+{"call": 55153, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.0463954210281372, "best_so_far": 0.09763296693563461}
+{"call": 55154, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccc(Cl)cc1)c1ccccc1Cl", "score": -0.9108695387840271, "best_so_far": 0.09763296693563461}
+{"call": 55155, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9681920409202576, "best_so_far": 0.09763296693563461}
+{"call": 55156, "smiles": "O=C(Nc1ccccc1)N1CCC(c2cc(F)ccc2F)CC1", "score": -0.9800449013710022, "best_so_far": 0.09763296693563461}
+{"call": 55157, "smiles": "O=C(N[C@H]1CCC[NH2+]C1)N1CCC(c2cc(F)ccc2F)CC1", "score": -0.9104018807411194, "best_so_far": 0.09763296693563461}
+{"call": 55158, "smiles": "O=C(N[C@@H]1CCCOC1)N1CCC(c2cc(F)ccc2F)CC1", "score": -0.9362742900848389, "best_so_far": 0.09763296693563461}
+{"call": 55159, "smiles": "O=C(N[C@H]1CCC[NH2+]C1)N1CCC(c2cc(F)ccc2F)CC1", "score": -0.8064324259757996, "best_so_far": 0.09763296693563461}
+{"call": 55160, "smiles": "Nc1cccc(CNC(=O)c2cc3cc(Br)ccc3o2)c1", "score": -1.0351039171218872, "best_so_far": 0.09763296693563461}
+{"call": 55161, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(Br)cc3)cc2)CC1", "score": -1.289546251296997, "best_so_far": 0.09763296693563461}
+{"call": 55162, "smiles": "C[C@@H]1CCC[C@@H](C(=O)NC2CCN(C(=O)CCCF)CC2)C1", "score": -1.2740144729614258, "best_so_far": 0.09763296693563461}
+{"call": 55163, "smiles": "CC1(C)C[C@@H](NC(=O)c2ccc(-c3nn[n-]n3)cc2)CS1", "score": -0.8804750442504883, "best_so_far": 0.09763296693563461}
+{"call": 55164, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccc(C)s3)cc2)ns1", "score": -1.0583168268203735, "best_so_far": 0.09763296693563461}
+{"call": 55165, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCOCC3)CC2)c(Cl)c1", "score": -0.9683958292007446, "best_so_far": 0.09763296693563461}
+{"call": 55166, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.008344054222107, "best_so_far": 0.09763296693563461}
+{"call": 55167, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1017330884933472, "best_so_far": 0.09763296693563461}
+{"call": 55168, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1583720445632935, "best_so_far": 0.09763296693563461}
+{"call": 55169, "smiles": "Cc1cc(C(=O)N2CCS(=O)(=O)C2)nn1-c1ccc(F)cc1", "score": -0.9175862073898315, "best_so_far": 0.09763296693563461}
+{"call": 55170, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.1071044206619263, "best_so_far": 0.09763296693563461}
+{"call": 55171, "smiles": "COc1cccc(CNC(=O)N2CC[C@H](F)C2)c1", "score": -1.6396028995513916, "best_so_far": 0.09763296693563461}
+{"call": 55172, "smiles": "[NH3+]c1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1092524528503418, "best_so_far": 0.09763296693563461}
+{"call": 55173, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCN(c2ccccc2)CC1", "score": -1.3308616876602173, "best_so_far": 0.09763296693563461}
+{"call": 55174, "smiles": "O=C(C[NH+]1CCOCC1)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.3721359968185425, "best_so_far": 0.09763296693563461}
+{"call": 55175, "smiles": "Cc1ccc(CN2CCNCC2)o1", "score": -1.8345204591751099, "best_so_far": 0.09763296693563461}
+{"call": 55176, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccc3N)CC2)c1", "score": -1.0621916055679321, "best_so_far": 0.09763296693563461}
+{"call": 55177, "smiles": "Cc1ccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)cn1", "score": -1.2394914627075195, "best_so_far": 0.09763296693563461}
+{"call": 55178, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0692845582962036, "best_so_far": 0.09763296693563461}
+{"call": 55179, "smiles": "CC(C(=O)c1ccccc1)C(=O)N1CCN(c2cccc(F)c2)CC1", "score": -0.9050087332725525, "best_so_far": 0.09763296693563461}
+{"call": 55180, "smiles": "CC(C)(C)CNC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.1671319007873535, "best_so_far": 0.09763296693563461}
+{"call": 55181, "smiles": "Oc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1F", "score": -1.3487231731414795, "best_so_far": 0.09763296693563461}
+{"call": 55182, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9056321382522583, "best_so_far": 0.09763296693563461}
+{"call": 55183, "smiles": "O=C(N[C@@H]1CCC2(CCCC2)C1)N[C@H]1CCC12CCCC2", "score": -1.5459033250808716, "best_so_far": 0.09763296693563461}
+{"call": 55184, "smiles": "Nc1ccc(C(=O)NC2CCC(c3ccccc3)CC2)c(F)c1", "score": -0.962010383605957, "best_so_far": 0.09763296693563461}
+{"call": 55185, "smiles": "O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)cc1F", "score": -0.8417572379112244, "best_so_far": 0.09763296693563461}
+{"call": 55186, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.014917254447937, "best_so_far": 0.09763296693563461}
+{"call": 55187, "smiles": "c1csc(CNCc2ccc(-c3nn[n-]n3)cc2)c1", "score": -1.5355627536773682, "best_so_far": 0.09763296693563461}
+{"call": 55188, "smiles": "O=C(NCc1ccc(Cl)nc1)N1CCC2(CCOCC2)C1", "score": -1.4125866889953613, "best_so_far": 0.09763296693563461}
+{"call": 55189, "smiles": "Nc1cccc(C(=O)Nc2ccc(N3CCOC3=O)cc2)c1", "score": -1.4134886264801025, "best_so_far": 0.09763296693563461}
+{"call": 55190, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4662143886089325, "best_so_far": 0.09763296693563461}
+{"call": 55191, "smiles": "Cc1ccccc1N1CCC[C@@H](NC(=O)[C@@H]2CCC[NH+](C)C2)C1", "score": -1.0644279718399048, "best_so_far": 0.09763296693563461}
+{"call": 55192, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.0815260410308838, "best_so_far": 0.09763296693563461}
+{"call": 55193, "smiles": "CC(C)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.1030272245407104, "best_so_far": 0.09763296693563461}
+{"call": 55194, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1", "score": -1.067170262336731, "best_so_far": 0.09763296693563461}
+{"call": 55195, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(N)cc2)CC1", "score": -1.1919853687286377, "best_so_far": 0.09763296693563461}
+{"call": 55196, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0000064373016357, "best_so_far": 0.09763296693563461}
+{"call": 55197, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0188950300216675, "best_so_far": 0.09763296693563461}
+{"call": 55198, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3F)C2)cc1", "score": -1.0502856969833374, "best_so_far": 0.09763296693563461}
+{"call": 55199, "smiles": "CC(=O)c1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1", "score": -1.2883607149124146, "best_so_far": 0.09763296693563461}
+{"call": 55200, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NCC(F)(F)F)cc2)CC1", "score": -0.9910330772399902, "best_so_far": 0.09763296693563461}
+{"call": 55201, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3O)cc2)CC1", "score": -1.2671020030975342, "best_so_far": 0.09763296693563461}
+{"call": 55202, "smiles": "Cc1ccccc1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1", "score": -1.1474236249923706, "best_so_far": 0.09763296693563461}
+{"call": 55203, "smiles": "[NH3+]CC1CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1", "score": -1.0314258337020874, "best_so_far": 0.09763296693563461}
+{"call": 55204, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3718984127044678, "best_so_far": 0.09763296693563461}
+{"call": 55205, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46458035707473755, "best_so_far": 0.09763296693563461}
+{"call": 55206, "smiles": "O=C(Cc1ccccc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.4675683975219727, "best_so_far": 0.09763296693563461}
+{"call": 55207, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.0311723947525024, "best_so_far": 0.09763296693563461}
+{"call": 55208, "smiles": "C[C@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.1171503067016602, "best_so_far": 0.09763296693563461}
+{"call": 55209, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.14911949634552, "best_so_far": 0.09763296693563461}
+{"call": 55210, "smiles": "O=C(c1ccc(F)cc1)N1CC2(CCCC2)[C@@H]1c1ccc(F)cc1", "score": -0.8367148637771606, "best_so_far": 0.09763296693563461}
+{"call": 55211, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)N1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.7648919224739075, "best_so_far": 0.09763296693563461}
+{"call": 55212, "smiles": "CC(C)c1ccc(C(=O)N2CC[C@@](F)(C(=O)[O-])C2)cc1", "score": -1.1456208229064941, "best_so_far": 0.09763296693563461}
+{"call": 55213, "smiles": "O=C(NCCc1cccc(Br)c1)N1CCC2(CCCC2)C1", "score": -1.4339507818222046, "best_so_far": 0.09763296693563461}
+{"call": 55214, "smiles": "CC(C)Oc1ccc(C(=O)N2CCS(=O)(=O)C2)cc1", "score": -1.6078932285308838, "best_so_far": 0.09763296693563461}
+{"call": 55215, "smiles": "C[C@]1(c2ccc(F)cc2)CCN(C(=O)c2ccc3c(c2)OCO3)C1", "score": -0.9279971718788147, "best_so_far": 0.09763296693563461}
+{"call": 55216, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(Cl)c1", "score": -0.9705061316490173, "best_so_far": 0.09763296693563461}
+{"call": 55217, "smiles": "Cc1ccc(C2CCN(C(=O)N[C@@H]3CCCC[C@@H]3O)CC2)cc1", "score": -1.1258684396743774, "best_so_far": 0.09763296693563461}
+{"call": 55218, "smiles": "C[NH+]1CCC(NC(=O)N2CCC(c3ccc(F)cc3)CC2)CC1", "score": -1.0046577453613281, "best_so_far": 0.09763296693563461}
+{"call": 55219, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9511903524398804, "best_so_far": 0.09763296693563461}
+{"call": 55220, "smiles": "O=C(NC1CCOCC1)N1CCCN(c2ccc(F)cc2)CC1", "score": -1.2382298707962036, "best_so_far": 0.09763296693563461}
+{"call": 55221, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1707606315612793, "best_so_far": 0.09763296693563461}
+{"call": 55222, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCCC2)C1)c1ccc2[nH]ncc2c1", "score": -0.9540056586265564, "best_so_far": 0.09763296693563461}
+{"call": 55223, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(Br)cc1F", "score": -0.8773094415664673, "best_so_far": 0.09763296693563461}
+{"call": 55224, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846429467201233, "best_so_far": 0.09763296693563461}
+{"call": 55225, "smiles": "Cc1ccc(N2CCN(C(=O)[C@@H]3CCOc4ccccc4C3)CC2)cc1", "score": -0.8738484382629395, "best_so_far": 0.09763296693563461}
+{"call": 55226, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.519381046295166, "best_so_far": 0.09763296693563461}
+{"call": 55227, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6567113399505615, "best_so_far": 0.09763296693563461}
+{"call": 55228, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.5957543849945068, "best_so_far": 0.09763296693563461}
+{"call": 55229, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339566349983215, "best_so_far": 0.09763296693563461}
+{"call": 55230, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8576757907867432, "best_so_far": 0.09763296693563461}
+{"call": 55231, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7554488182067871, "best_so_far": 0.09763296693563461}
+{"call": 55232, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)C1", "score": -1.0739269256591797, "best_so_far": 0.09763296693563461}
+{"call": 55233, "smiles": "CC1(C)CC[C@H]1NC(=O)[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1", "score": -1.026320457458496, "best_so_far": 0.09763296693563461}
+{"call": 55234, "smiles": "Cc1ccc([C@H]2CCC[C@@H]2NC(=O)[C@H]2CCCNC2=O)cc1", "score": -1.0453846454620361, "best_so_far": 0.09763296693563461}
+{"call": 55235, "smiles": "C[C@H]1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0314298868179321, "best_so_far": 0.09763296693563461}
+{"call": 55236, "smiles": "Cc1ccc(-n2nccc2NC(=O)c2ccc(C)s2)cc1", "score": -1.072572112083435, "best_so_far": 0.09763296693563461}
+{"call": 55237, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9026134610176086, "best_so_far": 0.09763296693563461}
+{"call": 55238, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.070008397102356, "best_so_far": 0.09763296693563461}
+{"call": 55239, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1311300992965698, "best_so_far": 0.09763296693563461}
+{"call": 55240, "smiles": "Cc1ccc(C(=O)Nc2ccc(C3CCCCC3)cc2)c(C)c1", "score": -1.2019776105880737, "best_so_far": 0.09763296693563461}
+{"call": 55241, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(C2CCOCC2)cc1", "score": -1.017067313194275, "best_so_far": 0.09763296693563461}
+{"call": 55242, "smiles": "O=C(Nc1cc(-c2ccc(Cl)cc2)ccc1Br)C1CCOCC1", "score": -0.977738618850708, "best_so_far": 0.09763296693563461}
+{"call": 55243, "smiles": "O=C(NC1CCN(c2ccc(F)cc2Cl)CC1)C1CC[NH2+]CC1", "score": -0.8473166227340698, "best_so_far": 0.09763296693563461}
+{"call": 55244, "smiles": "[NH3+][C@]1(c2ccc(F)cc2)CCN(C(=O)c2ccc3c(c2)CCC3)C1", "score": -0.9113766551017761, "best_so_far": 0.09763296693563461}
+{"call": 55245, "smiles": "C[C@]1(c2ccc(Cl)cc2)CCN(C(=O)c2ccc3c(c2)CCO3)C1", "score": -0.8170531988143921, "best_so_far": 0.09763296693563461}
+{"call": 55246, "smiles": "C[C@]1(c2ccc(F)cc2)CCN(C(=O)c2ccc3c(c2)OCO3)C1", "score": -0.9243320226669312, "best_so_far": 0.09763296693563461}
+{"call": 55247, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CC[C@](O)(c2ccc(F)cc2)C1", "score": -0.49752992391586304, "best_so_far": 0.09763296693563461}
+{"call": 55248, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1344084739685059, "best_so_far": 0.09763296693563461}
+{"call": 55249, "smiles": "O=C(Nc1ccccc1I)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8424076437950134, "best_so_far": 0.09763296693563461}
+{"call": 55250, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -0.9630645513534546, "best_so_far": 0.09763296693563461}
+{"call": 55251, "smiles": "O=C(Nc1ccc(Cl)cc1O)N1CCC(c2ccccc2)CC1", "score": -1.004942536354065, "best_so_far": 0.09763296693563461}
+{"call": 55252, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCC(C2CCCCC2)CC1", "score": -0.9853800535202026, "best_so_far": 0.09763296693563461}
+{"call": 55253, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9382422566413879, "best_so_far": 0.09763296693563461}
+{"call": 55254, "smiles": "O=C(Nc1ccc(F)cc1Br)C1CC[NH+](C2CCCCC2)CC1", "score": -0.7679756283760071, "best_so_far": 0.09763296693563461}
+{"call": 55255, "smiles": "Cc1cccc(C(=O)N[C@H]2CCN(C3CCCCC3)C2=O)c1", "score": -1.0996946096420288, "best_so_far": 0.09763296693563461}
+{"call": 55256, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39141106605529785, "best_so_far": 0.09763296693563461}
+{"call": 55257, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6252362728118896, "best_so_far": 0.09763296693563461}
+{"call": 55258, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.49235767126083374, "best_so_far": 0.09763296693563461}
+{"call": 55259, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45845484733581543, "best_so_far": 0.09763296693563461}
+{"call": 55260, "smiles": "Cc1cc(F)c(F)c(C(=O)N2CC[C@](C)(c3ccc(F)cc3)C2)c1", "score": -0.49829021096229553, "best_so_far": 0.09763296693563461}
+{"call": 55261, "smiles": "C[C@]1(c2ccc(F)cc2)CCN(C(=O)c2c(F)cc(F)cc2F)C1", "score": -0.4395349621772766, "best_so_far": 0.09763296693563461}
+{"call": 55262, "smiles": "Cc1cc(C)c(C(=O)N2CC[C@]([NH3+])(c3ccc(F)cc3)C2)c(C)c1", "score": -0.647244930267334, "best_so_far": 0.09763296693563461}
+{"call": 55263, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CC[C@](F)(c2ccc(F)cc2)C1", "score": -0.3158556818962097, "best_so_far": 0.09763296693563461}
+{"call": 55264, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8634406328201294, "best_so_far": 0.09763296693563461}
+{"call": 55265, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4ccc(C)nc34)CC2)cc1", "score": -0.5614448189735413, "best_so_far": 0.09763296693563461}
+{"call": 55266, "smiles": "O=C(c1ccc(O)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.506678581237793, "best_so_far": 0.09763296693563461}
+{"call": 55267, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.46320873498916626, "best_so_far": 0.09763296693563461}
+{"call": 55268, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8626211881637573, "best_so_far": 0.09763296693563461}
+{"call": 55269, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6644589304924011, "best_so_far": 0.09763296693563461}
+{"call": 55270, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.8360398411750793, "best_so_far": 0.09763296693563461}
+{"call": 55271, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339437007904053, "best_so_far": 0.09763296693563461}
+{"call": 55272, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.52711021900177, "best_so_far": 0.09763296693563461}
+{"call": 55273, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45825305581092834, "best_so_far": 0.09763296693563461}
+{"call": 55274, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7633188962936401, "best_so_far": 0.09763296693563461}
+{"call": 55275, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.6946869492530823, "best_so_far": 0.09763296693563461}
+{"call": 55276, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7412869334220886, "best_so_far": 0.09763296693563461}
+{"call": 55277, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.9406809210777283, "best_so_far": 0.09763296693563461}
+{"call": 55278, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1F", "score": -0.8231505155563354, "best_so_far": 0.09763296693563461}
+{"call": 55279, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)nc(C)n1", "score": -0.7059189081192017, "best_so_far": 0.09763296693563461}
+{"call": 55280, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.8942824602127075, "best_so_far": 0.09763296693563461}
+{"call": 55281, "smiles": "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.41870367527008057, "best_so_far": 0.09763296693563461}
+{"call": 55282, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4614923298358917, "best_so_far": 0.09763296693563461}
+{"call": 55283, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.4832385778427124, "best_so_far": 0.09763296693563461}
+{"call": 55284, "smiles": "O=C(Nc1ccc(F)cc1F)C1CC[NH+](C2CCCCC2)CC1", "score": -0.8718498349189758, "best_so_far": 0.09763296693563461}
+{"call": 55285, "smiles": "O=C(Nc1ccc(F)cc1O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9625038504600525, "best_so_far": 0.09763296693563461}
+{"call": 55286, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7546639442443848, "best_so_far": 0.09763296693563461}
+{"call": 55287, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7996453046798706, "best_so_far": 0.09763296693563461}
+{"call": 55288, "smiles": "CC(C)(O)CC(=O)N[C@H]1CCC[NH+](CC2CCOCC2)C1", "score": -1.589310884475708, "best_so_far": 0.09763296693563461}
+{"call": 55289, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCO[C@@H]1c1ccc(Cl)cc1", "score": -1.030005693435669, "best_so_far": 0.09763296693563461}
+{"call": 55290, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -0.9918084740638733, "best_so_far": 0.09763296693563461}
+{"call": 55291, "smiles": "Nc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0156826972961426, "best_so_far": 0.09763296693563461}
+{"call": 55292, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.4001535177230835, "best_so_far": 0.09763296693563461}
+{"call": 55293, "smiles": "Fc1ccc(C[C@@H]2CCC[NH+](Cc3ccc(F)cc3)C2)cc1", "score": -1.2792012691497803, "best_so_far": 0.09763296693563461}
+{"call": 55294, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)nn1", "score": -0.9701511859893799, "best_so_far": 0.09763296693563461}
+{"call": 55295, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Br)cc1O", "score": -0.9955006837844849, "best_so_far": 0.09763296693563461}
+{"call": 55296, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(C)cc3[nH]2)cc1", "score": -1.1863133907318115, "best_so_far": 0.09763296693563461}
+{"call": 55297, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)nc1", "score": -0.9373003840446472, "best_so_far": 0.09763296693563461}
+{"call": 55298, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccc(Cl)cc1)c1ccccc1O", "score": -1.1864951848983765, "best_so_far": 0.09763296693563461}
+{"call": 55299, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9926126599311829, "best_so_far": 0.09763296693563461}
+{"call": 55300, "smiles": "O=C(Nc1ccccc1[18F])N1CCN(c2ccc(F)cc2)CC1", "score": -0.9857754111289978, "best_so_far": 0.09763296693563461}
+{"call": 55301, "smiles": "C[C@@H]1CN(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.359126091003418, "best_so_far": 0.09763296693563461}
+{"call": 55302, "smiles": "Nc1ccc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1", "score": -1.2057493925094604, "best_so_far": 0.09763296693563461}
+{"call": 55303, "smiles": "CC(C)(C)C(=O)N1CCN(Cc2ccc3cc(F)ccc3c2)CC1", "score": -0.7743542790412903, "best_so_far": 0.09763296693563461}
+{"call": 55304, "smiles": "Cc1ccc(Br)cc1NC(=O)N1CCCCC1c1ccccc1", "score": -0.8987739682197571, "best_so_far": 0.09763296693563461}
+{"call": 55305, "smiles": "CC(C)(F)C(=O)N1CCC[C@H]1C(=O)NC1CCCCC1", "score": -1.1655242443084717, "best_so_far": 0.09763296693563461}
+{"call": 55306, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.9053720235824585, "best_so_far": 0.09763296693563461}
+{"call": 55307, "smiles": "O=C(NCC[C@@H]1CCOC1)Nc1ccc(Br)cc1", "score": -1.5744500160217285, "best_so_far": 0.09763296693563461}
+{"call": 55308, "smiles": "O=C1NCc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c21", "score": -0.6117650270462036, "best_so_far": 0.09763296693563461}
+{"call": 55309, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0734162330627441, "best_so_far": 0.09763296693563461}
+{"call": 55310, "smiles": "C[C@@H]1CCCCN(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)C1", "score": -1.4195681810379028, "best_so_far": 0.09763296693563461}
+{"call": 55311, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)ns1", "score": -0.8637127876281738, "best_so_far": 0.09763296693563461}
+{"call": 55312, "smiles": "CC(C)(O)C(=O)N[C@@H]1CCC[NH+](Cc2cccc(Cl)c2)C1", "score": -1.4067695140838623, "best_so_far": 0.09763296693563461}
+{"call": 55313, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -1.09264075756073, "best_so_far": 0.09763296693563461}
+{"call": 55314, "smiles": "COc1ccc(NC(=O)c2ccc3c(c2)CCN3)cc1Br", "score": -0.9252813458442688, "best_so_far": 0.09763296693563461}
+{"call": 55315, "smiles": "Cc1nc(-c2ccc(NC(=O)[C@H]3CC[NH+](C)C3)cc2)no1", "score": -1.1674200296401978, "best_so_far": 0.09763296693563461}
+{"call": 55316, "smiles": "COc1ccc(CN2CCC(c3nnc4ccccn34)CC2)cc1", "score": -0.9438143968582153, "best_so_far": 0.09763296693563461}
+{"call": 55317, "smiles": "Nc1cccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)c1", "score": -0.9101747274398804, "best_so_far": 0.09763296693563461}
+{"call": 55318, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1067310571670532, "best_so_far": 0.09763296693563461}
+{"call": 55319, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccc2)cc1", "score": -1.5248897075653076, "best_so_far": 0.09763296693563461}
+{"call": 55320, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.2955623865127563, "best_so_far": 0.09763296693563461}
+{"call": 55321, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9180760383605957, "best_so_far": 0.09763296693563461}
+{"call": 55322, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.2359745502471924, "best_so_far": 0.09763296693563461}
+{"call": 55323, "smiles": "Cc1cnccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0583164691925049, "best_so_far": 0.09763296693563461}
+{"call": 55324, "smiles": "CC(C)(C)CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1", "score": -1.1620758771896362, "best_so_far": 0.09763296693563461}
+{"call": 55325, "smiles": "CC(=O)N(C)CC1CCN(C(=O)C2=CCOCCC2)CC1", "score": -1.4078257083892822, "best_so_far": 0.09763296693563461}
+{"call": 55326, "smiles": "Cc1ocnc1C(=O)N1CCC(NC(=O)CCC(C)C)CC1", "score": -1.0463943481445312, "best_so_far": 0.09763296693563461}
+{"call": 55327, "smiles": "CC(=O)N1CCC[C@H](NC(=O)Cc2ccc(Cl)cc2)C1", "score": -1.4330321550369263, "best_so_far": 0.09763296693563461}
+{"call": 55328, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(F)c1", "score": -1.1024646759033203, "best_so_far": 0.09763296693563461}
+{"call": 55329, "smiles": "Fc1ccc(OC2CC[NH+](Cc3cccc(F)c3)CC2)cc1", "score": -1.3234864473342896, "best_so_far": 0.09763296693563461}
+{"call": 55330, "smiles": "O=C(Nc1ccccc1O)c1ccc(-c2cccc(F)c2)nc1", "score": -1.0258893966674805, "best_so_far": 0.09763296693563461}
+{"call": 55331, "smiles": "Brc1ccc(CN2CC[NH+](Cc3cccc(Br)c3)CC2)cc1", "score": -1.103642225265503, "best_so_far": 0.09763296693563461}
+{"call": 55332, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.1586488485336304, "best_so_far": 0.09763296693563461}
+{"call": 55333, "smiles": "N#CC(CC1CCCCN1C(=O)c1ccccc1)c1ccccc1", "score": -1.1640313863754272, "best_so_far": 0.09763296693563461}
+{"call": 55334, "smiles": "CC[NH+]1CCN(C(=O)C2CCN(c3ccc(Br)cc3)CC2)CC1", "score": -0.8918352127075195, "best_so_far": 0.09763296693563461}
+{"call": 55335, "smiles": "O=C(c1ccc2nc(-c3ccccc3)[nH]c2c1)N1CCC2(CCCC2)C1", "score": -0.88010174036026, "best_so_far": 0.09763296693563461}
+{"call": 55336, "smiles": "O=C(Nc1ccccc1N1CCCC1=O)c1ccc(O)cn1", "score": -1.118708610534668, "best_so_far": 0.09763296693563461}
+{"call": 55337, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)C1(O)CCC1", "score": -1.3624918460845947, "best_so_far": 0.09763296693563461}
+{"call": 55338, "smiles": "C[C@H]1CN(C(=O)Nc2ccccc2O)CC[C@@H]1c1ccccc1", "score": -1.1202558279037476, "best_so_far": 0.09763296693563461}
+{"call": 55339, "smiles": "O=C(NC1CC[NH+](C2CCCC2)CC1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0319548845291138, "best_so_far": 0.09763296693563461}
+{"call": 55340, "smiles": "Nc1cc(F)ccc1NC(=O)N1CCO[C@@H](c2ccccc2)C1", "score": -1.1345694065093994, "best_so_far": 0.09763296693563461}
+{"call": 55341, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1O", "score": -1.0710657835006714, "best_so_far": 0.09763296693563461}
+{"call": 55342, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1O", "score": -1.0694262981414795, "best_so_far": 0.09763296693563461}
+{"call": 55343, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1F", "score": -1.0591511726379395, "best_so_far": 0.09763296693563461}
+{"call": 55344, "smiles": "COc1ccc(C(=O)N2CCOC3(CCCCC3)C2)cc1OC", "score": -1.427187442779541, "best_so_far": 0.09763296693563461}
+{"call": 55345, "smiles": "COC(=O)N1CCC(c2ccc(OC)c(OC)c2)CC1", "score": -1.3575465679168701, "best_so_far": 0.09763296693563461}
+{"call": 55346, "smiles": "COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1F", "score": -0.9496182203292847, "best_so_far": 0.09763296693563461}
+{"call": 55347, "smiles": "COc1ccc(C(=O)N2CCc3cc(Cl)ccc3C2)cc1OC", "score": -0.7674644589424133, "best_so_far": 0.09763296693563461}
+{"call": 55348, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1Br", "score": -0.9197121858596802, "best_so_far": 0.09763296693563461}
+{"call": 55349, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8548179268836975, "best_so_far": 0.09763296693563461}
+{"call": 55350, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023244857788086, "best_so_far": 0.09763296693563461}
+{"call": 55351, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n1", "score": -1.0787034034729004, "best_so_far": 0.09763296693563461}
+{"call": 55352, "smiles": "COc1ccc(C(=O)N2CCOC3(CCCCC3)C2)cc1OC", "score": -1.3754373788833618, "best_so_far": 0.09763296693563461}
+{"call": 55353, "smiles": "COc1ccc(C(=O)N2CCOC3(CCCCC3)C2)cc1OC", "score": -1.4248164892196655, "best_so_far": 0.09763296693563461}
+{"call": 55354, "smiles": "COc1ccc(C(=O)N2CCOC3(CCCCC3)C2)cc1OC", "score": -1.427493929862976, "best_so_far": 0.09763296693563461}
+{"call": 55355, "smiles": "COc1ccc(C(=O)N2CC[C@H](C3CCOCC3)C2)cc1OC", "score": -1.172416090965271, "best_so_far": 0.09763296693563461}
+{"call": 55356, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0101176500320435, "best_so_far": 0.09763296693563461}
+{"call": 55357, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0896846055984497, "best_so_far": 0.09763296693563461}
+{"call": 55358, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0568552017211914, "best_so_far": 0.09763296693563461}
+{"call": 55359, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@H]1NC(=O)c1ccc(F)cc1", "score": -1.038484811782837, "best_so_far": 0.09763296693563461}
+{"call": 55360, "smiles": "O=C(c1ccc2[nH]c(-c3ccccc3)nc2c1)N1CCC2(CCCC2)C1", "score": -0.8154668807983398, "best_so_far": 0.09763296693563461}
+{"call": 55361, "smiles": "O=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CCC2(CCCC2)C1", "score": -0.9657736420631409, "best_so_far": 0.09763296693563461}
+{"call": 55362, "smiles": "O=C(c1c(-c2ccccc2)nc2ccccn12)N1CCC2(CCCC2)C1", "score": -0.8101133704185486, "best_so_far": 0.09763296693563461}
+{"call": 55363, "smiles": "O=C(c1c[nH]c2ccc(-c3ccccc3)nc12)N1CCC2(CCCC2)C1", "score": -0.7560811638832092, "best_so_far": 0.09763296693563461}
+{"call": 55364, "smiles": "CC[NH+]1CCN(C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1", "score": -0.9953553080558777, "best_so_far": 0.09763296693563461}
+{"call": 55365, "smiles": "CCN1CCC(C(=O)N2CCN(c3cccc(F)c3)CC2)CC1", "score": -0.9730217456817627, "best_so_far": 0.09763296693563461}
+{"call": 55366, "smiles": "CCN1CC[NH+](C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1", "score": -0.9140177369117737, "best_so_far": 0.09763296693563461}
+{"call": 55367, "smiles": "CC[NH+]1CCN(C(=O)C2CCN(c3ccc(O)cc3)CC2)CC1", "score": -1.2411402463912964, "best_so_far": 0.09763296693563461}
+{"call": 55368, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Br)cc1", "score": -0.9438701868057251, "best_so_far": 0.09763296693563461}
+{"call": 55369, "smiles": "O=C(NC[C@H](O)Cc1ccc(O)cc1)c1ccc(F)cc1", "score": -1.4999388456344604, "best_so_far": 0.09763296693563461}
+{"call": 55370, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0996389389038086, "best_so_far": 0.09763296693563461}
+{"call": 55371, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8254830241203308, "best_so_far": 0.09763296693563461}
+{"call": 55372, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@H]1C[C@H](c2ccc(F)cc2)C1", "score": -1.0461760759353638, "best_so_far": 0.09763296693563461}
+{"call": 55373, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.27964448928833, "best_so_far": 0.09763296693563461}
+{"call": 55374, "smiles": "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0000364780426025, "best_so_far": 0.09763296693563461}
+{"call": 55375, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cn1", "score": -0.9715076088905334, "best_so_far": 0.09763296693563461}
+{"call": 55376, "smiles": "COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1Cl", "score": -0.9886881113052368, "best_so_far": 0.09763296693563461}
+{"call": 55377, "smiles": "COCc1ccc(C(=O)N2CCN(C)C(=O)C2)cc1C", "score": -1.1273175477981567, "best_so_far": 0.09763296693563461}
+{"call": 55378, "smiles": "COc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1F", "score": -0.9725515842437744, "best_so_far": 0.09763296693563461}
+{"call": 55379, "smiles": "COc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1F", "score": -1.0583274364471436, "best_so_far": 0.09763296693563461}
+{"call": 55380, "smiles": "Cc1ccc(C(=O)NC2CC(c3cccc(F)c3)C2)cn1", "score": -1.1812679767608643, "best_so_far": 0.09763296693563461}
+{"call": 55381, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)c1ccc(-c2cccc(F)c2)nc1", "score": -0.9930410981178284, "best_so_far": 0.09763296693563461}
+{"call": 55382, "smiles": "Cc1cccc([C@H]2OCC[C@H]2NC(=O)c2ccc(C)o2)c1", "score": -1.3787128925323486, "best_so_far": 0.09763296693563461}
+{"call": 55383, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2cccc(F)c2)no1", "score": -1.2087606191635132, "best_so_far": 0.09763296693563461}
+{"call": 55384, "smiles": "O=C(c1ccc2nn(-c3ccccc3)cc2c1)N1CCC2(CCCC2)C1", "score": -0.9798320531845093, "best_so_far": 0.09763296693563461}
+{"call": 55385, "smiles": "O=C(c1c(-c2ccccc2)[nH]c2ccccc12)N1CCC2(CCCC2)C1", "score": -0.8521462678909302, "best_so_far": 0.09763296693563461}
+{"call": 55386, "smiles": "O=C(c1ccc2oc(-c3ccccc3)nc2c1)N1CCC2(CCCC2)C1", "score": -1.0115485191345215, "best_so_far": 0.09763296693563461}
+{"call": 55387, "smiles": "O=C(c1ccc2nc(-c3ccccc3)[nH]c2c1)N1CCC2(CCCC2)C1", "score": -0.8106445670127869, "best_so_far": 0.09763296693563461}
+{"call": 55388, "smiles": "O=C(c1nn(-c2ccccc2)c2ccccc12)N1CCC2(CCCC2)C1", "score": -0.837287425994873, "best_so_far": 0.09763296693563461}
+{"call": 55389, "smiles": "Cc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCC2(CCCC2)C1", "score": -0.8372434377670288, "best_so_far": 0.09763296693563461}
+{"call": 55390, "smiles": "O=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CCC2(CCCC2)C1", "score": -0.910758376121521, "best_so_far": 0.09763296693563461}
+{"call": 55391, "smiles": "O=C(c1nn(-c2ccccc2)c2ncccc12)N1CCC2(CCCC2)C1", "score": -0.7144618034362793, "best_so_far": 0.09763296693563461}
+{"call": 55392, "smiles": "O=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CCC2(CCCC2)C1", "score": -0.9087790846824646, "best_so_far": 0.09763296693563461}
+{"call": 55393, "smiles": "O=C(c1c(-c2ccccc2)[nH]c2ccccc12)N1CCC2(CCCC2)C1", "score": -0.9499214887619019, "best_so_far": 0.09763296693563461}
+{"call": 55394, "smiles": "O=C(c1cn(-c2ccccc2)c2ccccc12)N1CCC2(CCCC2)C1", "score": -0.9384219646453857, "best_so_far": 0.09763296693563461}
+{"call": 55395, "smiles": "O=C(c1ccc2oc(-c3ccccc3)nc2c1)N1CCC2(CCCC2)C1", "score": -0.9074894785881042, "best_so_far": 0.09763296693563461}
+{"call": 55396, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.009385585784912, "best_so_far": 0.09763296693563461}
+{"call": 55397, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2ccc(N)cc2)cc1", "score": -1.1134949922561646, "best_so_far": 0.09763296693563461}
+{"call": 55398, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0122098922729492, "best_so_far": 0.09763296693563461}
+{"call": 55399, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCO[C@H]1c1ccc(F)cc1", "score": -1.212304711341858, "best_so_far": 0.09763296693563461}
+{"call": 55400, "smiles": "CCN1CCN(C(=O)C2CCN(c3ccc(O)cc3)CC2)CC1", "score": -1.1759248971939087, "best_so_far": 0.09763296693563461}
+{"call": 55401, "smiles": "CC[NH+]1CCN(C(=O)C2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9782260656356812, "best_so_far": 0.09763296693563461}
+{"call": 55402, "smiles": "CCN1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0217561721801758, "best_so_far": 0.09763296693563461}
+{"call": 55403, "smiles": "CC[NH+]1CCN(C(=O)C2CCN(c3ccc(O)cc3)CC2)CC1", "score": -1.2377541065216064, "best_so_far": 0.09763296693563461}
+{"call": 55404, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Br)cc1", "score": -0.9433978199958801, "best_so_far": 0.09763296693563461}
+{"call": 55405, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(O)cc2)C1)c1ccc(F)cc1", "score": -1.2197858095169067, "best_so_far": 0.09763296693563461}
+{"call": 55406, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9701768755912781, "best_so_far": 0.09763296693563461}
+{"call": 55407, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.102337121963501, "best_so_far": 0.09763296693563461}
+{"call": 55408, "smiles": "O=C(c1ccc2oc(-c3ccccc3)nc2c1)N1CCC2(CCCC2)C1", "score": -0.8817965984344482, "best_so_far": 0.09763296693563461}
+{"call": 55409, "smiles": "O=C(c1ccc2sc(-c3ccccc3)nc2c1)N1CCC2(CCCC2)C1", "score": -0.7354825139045715, "best_so_far": 0.09763296693563461}
+{"call": 55410, "smiles": "O=C(c1ccc2oc(-c3ccccc3)nc2c1)N1CCC2(CCCC2)C1", "score": -0.8863233923912048, "best_so_far": 0.09763296693563461}
+{"call": 55411, "smiles": "O=C(c1ccc2oc(-c3ccccc3)nc2c1)N1CCC2(CCCC2)C1", "score": -0.9096678495407104, "best_so_far": 0.09763296693563461}
+{"call": 55412, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0061815977096558, "best_so_far": 0.09763296693563461}
+{"call": 55413, "smiles": "O=C(N[C@H]1CCCC[C@@H]1F)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.860630214214325, "best_so_far": 0.09763296693563461}
+{"call": 55414, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8493413329124451, "best_so_far": 0.09763296693563461}
+{"call": 55415, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)cc1", "score": -1.2081347703933716, "best_so_far": 0.09763296693563461}
+{"call": 55416, "smiles": "c1ccc(CC2CC23CN(Cc2ccccc2)CCO3)cc1", "score": -1.585358738899231, "best_so_far": 0.09763296693563461}
+{"call": 55417, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3cc(C)[nH]n3)n2)cc1", "score": -1.1875638961791992, "best_so_far": 0.09763296693563461}
+{"call": 55418, "smiles": "O=C(Nc1ncccc1F)[C@H]1CCCN(c2cccc(Cl)c2)C1", "score": -0.8647657036781311, "best_so_far": 0.09763296693563461}
+{"call": 55419, "smiles": "Cc1ccc(-c2ccccc2)c(NCc2ccc(O)cc2)c1", "score": -1.3455561399459839, "best_so_far": 0.09763296693563461}
+{"call": 55420, "smiles": "CC1CCC(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.135371208190918, "best_so_far": 0.09763296693563461}
+{"call": 55421, "smiles": "O=C(NC[C@H](O)Cc1cccc(Br)c1)c1ccc(F)cc1", "score": -1.2798575162887573, "best_so_far": 0.09763296693563461}
+{"call": 55422, "smiles": "O=C(NCc1ccccc1Br)N1CCO[C@H](C2CCOCC2)C1", "score": -1.2745671272277832, "best_so_far": 0.09763296693563461}
+{"call": 55423, "smiles": "O=C(NCc1ccnc2ccccc12)c1ccc2scnc2c1", "score": -0.7899534702301025, "best_so_far": 0.09763296693563461}
+{"call": 55424, "smiles": "CCOc1ccc(CNc2ccc(Br)cc2N)cc1", "score": -1.4892691373825073, "best_so_far": 0.09763296693563461}
+{"call": 55425, "smiles": "CN1CCN(c2ccc(NCc3ccc(F)cc3)cn2)CC1", "score": -1.232631802558899, "best_so_far": 0.09763296693563461}
+{"call": 55426, "smiles": "Fc1ccc(CNc2ccc(F)cc2-c2ccccc2)cc1", "score": -1.1595319509506226, "best_so_far": 0.09763296693563461}
+{"call": 55427, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -1.0680437088012695, "best_so_far": 0.09763296693563461}
+{"call": 55428, "smiles": "Cc1cccc(-c2ccc(C(=O)N3CCOC4(CC[NH2+]CC4)C3)cc2)c1", "score": -1.1554532051086426, "best_so_far": 0.09763296693563461}
+{"call": 55429, "smiles": "CC(C)(C(=O)NCc1ccc(Br)cc1F)c1ccccc1", "score": -1.0434768199920654, "best_so_far": 0.09763296693563461}
+{"call": 55430, "smiles": "C[NH+]1CCC(NC(=O)N2CCC[C@H](c3ccc(F)cc3)C2)CC1", "score": -0.9766429662704468, "best_so_far": 0.09763296693563461}
+{"call": 55431, "smiles": "CC1CN(C(=O)CC(C)(C)C)CCN1C(=O)Cc1ccccc1", "score": -1.1671260595321655, "best_so_far": 0.09763296693563461}
+{"call": 55432, "smiles": "O=C(NCc1ccc(Br)cc1)N1CCCC2(CCCC2)C1", "score": -1.4109477996826172, "best_so_far": 0.09763296693563461}
+{"call": 55433, "smiles": "Cc1nc(C(=O)Nc2nc(-c3cccc(Cl)c3)cs2)co1", "score": -0.9591904878616333, "best_so_far": 0.09763296693563461}
+{"call": 55434, "smiles": "CCC1CCN(C(=O)N2CCN(c3ccc(O)cc3)CC2)CC1", "score": -1.096097469329834, "best_so_far": 0.09763296693563461}
+{"call": 55435, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -0.9638700485229492, "best_so_far": 0.09763296693563461}
+{"call": 55436, "smiles": "CC1(C)CN(c2cccc(CNC3CCCCC3)c2)CCO1", "score": -1.568060278892517, "best_so_far": 0.09763296693563461}
+{"call": 55437, "smiles": "O=C([C@@H]1CC=CCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.5036743879318237, "best_so_far": 0.09763296693563461}
+{"call": 55438, "smiles": "CC(C)OC(=O)N1CC[C@@H](Oc2ccccc2)C1", "score": -1.6812682151794434, "best_so_far": 0.09763296693563461}
+{"call": 55439, "smiles": "O=C([O-])CN1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1", "score": -1.4900717735290527, "best_so_far": 0.09763296693563461}
+{"call": 55440, "smiles": "C[C@H]1CCC[NH+](CCCNC(=O)Cc2ccc(Br)cc2)C1", "score": -1.453751802444458, "best_so_far": 0.09763296693563461}
+{"call": 55441, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5204799175262451, "best_so_far": 0.09763296693563461}
+{"call": 55442, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2531697750091553, "best_so_far": 0.09763296693563461}
+{"call": 55443, "smiles": "CC(=O)Oc1ccc(OCc2ccccc2)cc1", "score": -1.7080670595169067, "best_so_far": 0.09763296693563461}
+{"call": 55444, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4332526922225952, "best_so_far": 0.09763296693563461}
+{"call": 55445, "smiles": "Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2C)cc1", "score": -1.1027268171310425, "best_so_far": 0.09763296693563461}
+{"call": 55446, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.3095613718032837, "best_so_far": 0.09763296693563461}
+{"call": 55447, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0993289947509766, "best_so_far": 0.09763296693563461}
+{"call": 55448, "smiles": "CC(Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.5076788663864136, "best_so_far": 0.09763296693563461}
+{"call": 55449, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1636539697647095, "best_so_far": 0.09763296693563461}
+{"call": 55450, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.8264453411102295, "best_so_far": 0.09763296693563461}
+{"call": 55451, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.532351016998291, "best_so_far": 0.09763296693563461}
+{"call": 55452, "smiles": "Cn1cc(C(=O)NCc2ccc(N)cc2)c2ccccc21", "score": -1.0842416286468506, "best_so_far": 0.09763296693563461}
+{"call": 55453, "smiles": "O=C(NCc1cccc2ccccc12)c1ccc2n[nH]nc2c1", "score": -0.915431797504425, "best_so_far": 0.09763296693563461}
+{"call": 55454, "smiles": "O=C(NCc1ccc2ccccc2c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -1.0530083179473877, "best_so_far": 0.09763296693563461}
+{"call": 55455, "smiles": "Cc1cc(C(=O)NCc2c[nH]c3ccccc23)ccc1Cl", "score": -0.9432209730148315, "best_so_far": 0.09763296693563461}
+{"call": 55456, "smiles": "O=C(Nc1ccc(Br)cc1)C(=O)Nc1cccc(F)c1", "score": -1.31082022190094, "best_so_far": 0.09763296693563461}
+{"call": 55457, "smiles": "O=C(C[C@@H](O)c1ccc(Br)cc1)NCc1cccc(F)c1", "score": -1.2840776443481445, "best_so_far": 0.09763296693563461}
+{"call": 55458, "smiles": "CC1CC(NC(=O)N2CCOC[C@@H]2c2cccc(Br)c2)C1", "score": -1.2491347789764404, "best_so_far": 0.09763296693563461}
+{"call": 55459, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(N)c3)cc2[nH]1", "score": -0.9704838395118713, "best_so_far": 0.09763296693563461}
+{"call": 55460, "smiles": "Cc1ccc(NCc2csc(-c3cccc(Cl)c3)n2)c(Cl)c1", "score": -0.6591753959655762, "best_so_far": 0.09763296693563461}
+{"call": 55461, "smiles": "Cn1ccc(NC(=O)c2cnc(-c3cccc(Cl)c3)s2)n1", "score": -0.9010850191116333, "best_so_far": 0.09763296693563461}
+{"call": 55462, "smiles": "CS(=O)(=O)[C@@H]1CCC[NH+](Cc2nc(-c3cccc(Cl)c3)no2)C1", "score": -0.9904813766479492, "best_so_far": 0.09763296693563461}
+{"call": 55463, "smiles": "Cc1cccc(-c2noc(COc3ccc(C)cc3C)n2)c1", "score": -1.1055327653884888, "best_so_far": 0.09763296693563461}
+{"call": 55464, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.0502727031707764, "best_so_far": 0.09763296693563461}
+{"call": 55465, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.500363826751709, "best_so_far": 0.09763296693563461}
+{"call": 55466, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(Cl)cc1)c1ccccc1O", "score": -1.1865044832229614, "best_so_far": 0.09763296693563461}
+{"call": 55467, "smiles": "Cc1nnc(NC(=O)[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.6761186718940735, "best_so_far": 0.09763296693563461}
+{"call": 55468, "smiles": "Cc1ccc(C[NH+]2CCC(Oc3ccc(F)cc3)CC2)cc1", "score": -1.449164628982544, "best_so_far": 0.09763296693563461}
+{"call": 55469, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[C@@H](N2CCCC2=O)C1", "score": -1.0711116790771484, "best_so_far": 0.09763296693563461}
+{"call": 55470, "smiles": "Cc1ccc(CC2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.5368986129760742, "best_so_far": 0.09763296693563461}
+{"call": 55471, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "score": -1.0764275789260864, "best_so_far": 0.09763296693563461}
+{"call": 55472, "smiles": "CC1(C)CN(C(=O)C(=O)NCc2ccccc2)CCS1", "score": -1.4779198169708252, "best_so_far": 0.09763296693563461}
+{"call": 55473, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0308101177215576, "best_so_far": 0.09763296693563461}
+{"call": 55474, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8413810729980469, "best_so_far": 0.09763296693563461}
+{"call": 55475, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.1393368244171143, "best_so_far": 0.09763296693563461}
+{"call": 55476, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCC[C@@H]2c2cnn(C)c2)no1", "score": -1.0536441802978516, "best_so_far": 0.09763296693563461}
+{"call": 55477, "smiles": "O=C(Nc1ncccc1F)N1CCO[C@H](c2ccc(F)cc2)C1", "score": -0.9841880798339844, "best_so_far": 0.09763296693563461}
+{"call": 55478, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8813944458961487, "best_so_far": 0.09763296693563461}
+{"call": 55479, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCCC[C@H]1C1CCOCC1", "score": -0.8392340540885925, "best_so_far": 0.09763296693563461}
+{"call": 55480, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "score": -1.0063934326171875, "best_so_far": 0.09763296693563461}
+{"call": 55481, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3247930407524109, "best_so_far": 0.09763296693563461}
+{"call": 55482, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.0124061107635498, "best_so_far": 0.09763296693563461}
+{"call": 55483, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8313639163970947, "best_so_far": 0.09763296693563461}
+{"call": 55484, "smiles": "CCc1nc(C(=O)NCc2cccc(O)c2)cs1", "score": -1.4215497970581055, "best_so_far": 0.09763296693563461}
+{"call": 55485, "smiles": "Fc1ccc(NCc2csc(-c3cccc(Cl)c3)n2)c(F)c1", "score": -0.6528052687644958, "best_so_far": 0.09763296693563461}
+{"call": 55486, "smiles": "CS(=O)(=O)CCNCc1cc(-c2cccc(Cl)c2)on1", "score": -1.4906846284866333, "best_so_far": 0.09763296693563461}
+{"call": 55487, "smiles": "Cc1cc(F)ccc1NCc1csc(-c2cccc(Cl)c2)n1", "score": -0.6778514385223389, "best_so_far": 0.09763296693563461}
+{"call": 55488, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0576802492141724, "best_so_far": 0.09763296693563461}
+{"call": 55489, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)[C@H]1CCC[NH2+]CC1", "score": -1.156449556350708, "best_so_far": 0.09763296693563461}
+{"call": 55490, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.2026993036270142, "best_so_far": 0.09763296693563461}
+{"call": 55491, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1", "score": -1.3019375801086426, "best_so_far": 0.09763296693563461}
+{"call": 55492, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.922885537147522, "best_so_far": 0.09763296693563461}
+{"call": 55493, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1151049137115479, "best_so_far": 0.09763296693563461}
+{"call": 55494, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1568282842636108, "best_so_far": 0.09763296693563461}
+{"call": 55495, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5396825075149536, "best_so_far": 0.09763296693563461}
+{"call": 55496, "smiles": "O=C(NC1CCOCC1)N1CCCC[C@H]1c1ccc(F)cc1F", "score": -1.019705057144165, "best_so_far": 0.09763296693563461}
+{"call": 55497, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCCC[C@H]1C1CCOCC1", "score": -0.9998638033866882, "best_so_far": 0.09763296693563461}
+{"call": 55498, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@H]1CCCC[NH+]1C1CCOCC1", "score": -0.8847500085830688, "best_so_far": 0.09763296693563461}
+{"call": 55499, "smiles": "Cc1ccc(Cl)c(NC(=O)[C@H]2CCCC[NH+]2C2CCOCC2)c1", "score": -1.0650858879089355, "best_so_far": 0.09763296693563461}
+{"call": 55500, "smiles": "C[C@@H]1CCCN(C(=O)NC[C@@](C)(O)Cc2ccccc2)C1", "score": -1.575664758682251, "best_so_far": 0.09763296693563461}
+{"call": 55501, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)C2)c(C)c1", "score": -1.119127631187439, "best_so_far": 0.09763296693563461}
+{"call": 55502, "smiles": "Cc1cc(O)ccc1NC(=O)[C@H]1CCCN(c2ccccc2)C1", "score": -1.145969033241272, "best_so_far": 0.09763296693563461}
+{"call": 55503, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2[nH]ncc2c1", "score": -1.073489785194397, "best_so_far": 0.09763296693563461}
+{"call": 55504, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9626650810241699, "best_so_far": 0.09763296693563461}
+{"call": 55505, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)N1CCCCCC1", "score": -1.2139770984649658, "best_so_far": 0.09763296693563461}
+{"call": 55506, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.993558406829834, "best_so_far": 0.09763296693563461}
+{"call": 55507, "smiles": "Cc1cc(O)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.1578843593597412, "best_so_far": 0.09763296693563461}
+{"call": 55508, "smiles": "O=C(c1csc(-c2cccc(F)c2)n1)N1CCOCC2(CCOCC2)C1", "score": -0.9516376256942749, "best_so_far": 0.09763296693563461}
+{"call": 55509, "smiles": "Cc1ccc(C(=O)Nc2csc(-c3cccc(Cl)c3)n2)s1", "score": -0.7925312519073486, "best_so_far": 0.09763296693563461}
+{"call": 55510, "smiles": "Cc1cccc(-c2nc(C(=O)N3CCOCC4(CCCCC4)C3)cs2)c1", "score": -0.9413629174232483, "best_so_far": 0.09763296693563461}
+{"call": 55511, "smiles": "O=C(c1csc(-c2cccc(F)c2)n1)N1CCO[C@H](C2CCOCC2)C1", "score": -0.8051352500915527, "best_so_far": 0.09763296693563461}
+{"call": 55512, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8316453099250793, "best_so_far": 0.09763296693563461}
+{"call": 55513, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.6233980059623718, "best_so_far": 0.09763296693563461}
+{"call": 55514, "smiles": "Cc1ncc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.3964134752750397, "best_so_far": 0.09763296693563461}
+{"call": 55515, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4613223969936371, "best_so_far": 0.09763296693563461}
+{"call": 55516, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5163177847862244, "best_so_far": 0.09763296693563461}
+{"call": 55517, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6635811924934387, "best_so_far": 0.09763296693563461}
+{"call": 55518, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8907665610313416, "best_so_far": 0.09763296693563461}
+{"call": 55519, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5332903861999512, "best_so_far": 0.09763296693563461}
+{"call": 55520, "smiles": "Fc1cccc(-c2nc(CNc3ccc(F)cc3F)cs2)c1", "score": -0.7993451952934265, "best_so_far": 0.09763296693563461}
+{"call": 55521, "smiles": "Cc1cccc(-c2nc(CNc3ccc(C)cc3F)cs2)c1", "score": -0.9598353505134583, "best_so_far": 0.09763296693563461}
+{"call": 55522, "smiles": "Cc1ccc(NCc2csc(-c3cccc(F)c3)n2)c(Cl)c1", "score": -0.6857014894485474, "best_so_far": 0.09763296693563461}
+{"call": 55523, "smiles": "Fc1ccc(NCc2csc(-c3cccc(Cl)c3)n2)c(F)c1", "score": -0.6525481343269348, "best_so_far": 0.09763296693563461}
+{"call": 55524, "smiles": "Fc1cccc(-c2nc(CNc3ccc(F)cc3Cl)cs2)c1", "score": -0.6500586867332458, "best_so_far": 0.09763296693563461}
+{"call": 55525, "smiles": "Fc1cccc(-c2nc(CNc3ccc(F)cc3F)cs2)c1", "score": -0.7199541330337524, "best_so_far": 0.09763296693563461}
+{"call": 55526, "smiles": "Cc1ccc(F)c(CNc2nc(-c3cccc(F)c3)cs2)c1", "score": -0.7602078914642334, "best_so_far": 0.09763296693563461}
+{"call": 55527, "smiles": "Cc1cccc(-c2nc(CNc3ccc(Cl)cc3C)cs2)c1", "score": -0.7743332386016846, "best_so_far": 0.09763296693563461}
+{"call": 55528, "smiles": "Cc1[nH]c(C(=O)Nc2nc(-c3cccc(F)c3)cs2)c[nH+]1", "score": -1.0143622159957886, "best_so_far": 0.09763296693563461}
+{"call": 55529, "smiles": "Cc1ncc(C(=O)Nc2csc(-c3cccc(Br)c3)n2)o1", "score": -0.8731117248535156, "best_so_far": 0.09763296693563461}
+{"call": 55530, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3cccc(F)c3)cs2)o1", "score": -1.021328330039978, "best_so_far": 0.09763296693563461}
+{"call": 55531, "smiles": "Cn1cc(C(=O)Nc2nc(-c3cccc(F)c3)cs2)cn1", "score": -0.8987438678741455, "best_so_far": 0.09763296693563461}
+{"call": 55532, "smiles": "Cc1cccc(-c2nc(C(=O)N3CCC4(CCN(C)C4)C3)cs2)c1", "score": -0.9278437495231628, "best_so_far": 0.09763296693563461}
+{"call": 55533, "smiles": "O=C(c1csc(-c2cccc(F)c2)n1)N1CCO[C@@H](C2CCOCC2)C1", "score": -0.8065582513809204, "best_so_far": 0.09763296693563461}
+{"call": 55534, "smiles": "O=C(c1csc(-c2cccc(F)c2)n1)N1CCOC2(CCCCCC2)C1", "score": -0.9032203555107117, "best_so_far": 0.09763296693563461}
+{"call": 55535, "smiles": "O=C(c1csc(-c2cccc(F)c2)n1)N1CCCC(C2CCOCC2)C1", "score": -0.6809537410736084, "best_so_far": 0.09763296693563461}
+{"call": 55536, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "score": -0.8273602724075317, "best_so_far": 0.09763296693563461}
+{"call": 55537, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5805950164794922, "best_so_far": 0.09763296693563461}
+{"call": 55538, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4n3)CC2)cc1", "score": -0.6212134957313538, "best_so_far": 0.09763296693563461}
+{"call": 55539, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1", "score": -0.7573791146278381, "best_so_far": 0.09763296693563461}
+{"call": 55540, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCCC[C@@H]1C1CCOCC1", "score": -0.968833327293396, "best_so_far": 0.09763296693563461}
+{"call": 55541, "smiles": "O=C(Nc1ccc(F)cc1F)[C@H]1CCCC[NH+]1C1CCOCC1", "score": -0.9460594058036804, "best_so_far": 0.09763296693563461}
+{"call": 55542, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@H]1C1CCOCC1", "score": -0.975586473941803, "best_so_far": 0.09763296693563461}
+{"call": 55543, "smiles": "O=C(N[C@H]1CCCC[C@H]1C1CCOCC1)c1ccc(F)cc1Cl", "score": -0.8261131644248962, "best_so_far": 0.09763296693563461}
+{"call": 55544, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3F)cc2)cn1", "score": -1.0033386945724487, "best_so_far": 0.09763296693563461}
+{"call": 55545, "smiles": "C[C@H]1C[C@@H](NC(=O)c2ccccc2I)CC[C@H]1c1ccccc1", "score": -0.9794526100158691, "best_so_far": 0.09763296693563461}
+{"call": 55546, "smiles": "CS(=O)(=O)C1CCCN(C(=O)c2ccccc2-c2ccccc2)C1", "score": -1.1315916776657104, "best_so_far": 0.09763296693563461}
+{"call": 55547, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.458456814289093, "best_so_far": 0.09763296693563461}
+{"call": 55548, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.2363530397415161, "best_so_far": 0.09763296693563461}
+{"call": 55549, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.3055864572525024, "best_so_far": 0.09763296693563461}
+{"call": 55550, "smiles": "O=C(NC[C@@H]1CCC2(CC[NH2+]CC2)O1)c1ccc(F)cn1", "score": -1.509442687034607, "best_so_far": 0.09763296693563461}
+{"call": 55551, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0319769382476807, "best_so_far": 0.09763296693563461}
+{"call": 55552, "smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)c(O)c1", "score": -1.1098169088363647, "best_so_far": 0.09763296693563461}
+{"call": 55553, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCOC[C@H]1c1ccc(F)cc1", "score": -0.8823991417884827, "best_so_far": 0.09763296693563461}
+{"call": 55554, "smiles": "CC1CC[NH+](CC2CCN(C(=O)[C@H]3CCCC[C@@H]3C)CC2)CC1", "score": -1.1027063131332397, "best_so_far": 0.09763296693563461}
+{"call": 55555, "smiles": "Oc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1", "score": -1.3444786071777344, "best_so_far": 0.09763296693563461}
+{"call": 55556, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCN(c2ccccc2)CC1", "score": -1.0916178226470947, "best_so_far": 0.09763296693563461}
+{"call": 55557, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1385915279388428, "best_so_far": 0.09763296693563461}
+{"call": 55558, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.2132749557495117, "best_so_far": 0.09763296693563461}
+{"call": 55559, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)o1", "score": -1.3082451820373535, "best_so_far": 0.09763296693563461}
+{"call": 55560, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)cc1", "score": -1.4553418159484863, "best_so_far": 0.09763296693563461}
+{"call": 55561, "smiles": "CC(=O)N1CC[C@H](NC(=O)c2ccc(Cl)cc2)[C@H](C)C1", "score": -1.0043808221817017, "best_so_far": 0.09763296693563461}
+{"call": 55562, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.553661584854126, "best_so_far": 0.09763296693563461}
+{"call": 55563, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccccc3Cl)C2)ns1", "score": -0.8242301940917969, "best_so_far": 0.09763296693563461}
+{"call": 55564, "smiles": "CC(C)(C)CC(=O)c1ccc(OCc2ccccc2)cc1", "score": -1.6149601936340332, "best_so_far": 0.09763296693563461}
+{"call": 55565, "smiles": "CCCCC(=O)N1CCC(N2CCN(C(=O)CC(C)(C)C)CC2)CC1", "score": -0.9592446088790894, "best_so_far": 0.09763296693563461}
+{"call": 55566, "smiles": "Nc1ccc(F)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1", "score": -1.0272350311279297, "best_so_far": 0.09763296693563461}
+{"call": 55567, "smiles": "Nc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -0.9687303304672241, "best_so_far": 0.09763296693563461}
+{"call": 55568, "smiles": "Cc1ccc(CNC(=O)CCCc2ccc(Br)cc2)nc1", "score": -1.305026650428772, "best_so_far": 0.09763296693563461}
+{"call": 55569, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.2040486335754395, "best_so_far": 0.09763296693563461}
+{"call": 55570, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2390105724334717, "best_so_far": 0.09763296693563461}
+{"call": 55571, "smiles": "Cc1cc(NCc2ccc(N3CCCCC3)cc2)ccc1O", "score": -1.4711229801177979, "best_so_far": 0.09763296693563461}
+{"call": 55572, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.192936658859253, "best_so_far": 0.09763296693563461}
+{"call": 55573, "smiles": "O=C(C(=O)N1CCN(Cc2ccccc2)CC1)N1CCCC1", "score": -1.4903361797332764, "best_so_far": 0.09763296693563461}
+{"call": 55574, "smiles": "C[NH+]1CCN(c2ccc(NCc3ccc(Br)cc3)cc2)CC1", "score": -1.3007378578186035, "best_so_far": 0.09763296693563461}
+{"call": 55575, "smiles": "Cc1ccccc1OC1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.1642156839370728, "best_so_far": 0.09763296693563461}
+{"call": 55576, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCOC2(CCOCC2)C1", "score": -1.171183705329895, "best_so_far": 0.09763296693563461}
+{"call": 55577, "smiles": "Cc1cccnc1C(=O)N1CCC(Oc2cccc(Cl)c2)CC1", "score": -0.9746291637420654, "best_so_far": 0.09763296693563461}
+{"call": 55578, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9250894784927368, "best_so_far": 0.09763296693563461}
+{"call": 55579, "smiles": "CCC1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.0614217519760132, "best_so_far": 0.09763296693563461}
+{"call": 55580, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2o1", "score": -0.974802553653717, "best_so_far": 0.09763296693563461}
+{"call": 55581, "smiles": "O=C(Nc1ccccc1Cl)c1ccn(-c2ccc(F)cc2Cl)n1", "score": -0.5430325865745544, "best_so_far": 0.09763296693563461}
+{"call": 55582, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Br)cn1", "score": -1.2311877012252808, "best_so_far": 0.09763296693563461}
+{"call": 55583, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2s1", "score": -0.7537416219711304, "best_so_far": 0.09763296693563461}
+{"call": 55584, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3294956088066101, "best_so_far": 0.09763296693563461}
+{"call": 55585, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1ccc(Br)cc1", "score": -0.8835039734840393, "best_so_far": 0.09763296693563461}
+{"call": 55586, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0313235521316528, "best_so_far": 0.09763296693563461}
+{"call": 55587, "smiles": "O=C(c1cc(O)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4961317479610443, "best_so_far": 0.09763296693563461}
+{"call": 55588, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1406859159469604, "best_so_far": 0.09763296693563461}
+{"call": 55589, "smiles": "Cc1nc2cc(C[NH+]3CCN(C(=O)CC(C)(C)O)CC3)ccc2o1", "score": -1.0718915462493896, "best_so_far": 0.09763296693563461}
+{"call": 55590, "smiles": "CC[NH+]1CCC[C@@H](C(=O)N2CCN(c3cccc(C)c3)CC2)C1", "score": -1.0698113441467285, "best_so_far": 0.09763296693563461}
+{"call": 55591, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4260245561599731, "best_so_far": 0.09763296693563461}
+{"call": 55592, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1526868343353271, "best_so_far": 0.09763296693563461}
+{"call": 55593, "smiles": "CC(N)COc1ccccc1OCc1ccccc1", "score": -1.7027766704559326, "best_so_far": 0.09763296693563461}
+{"call": 55594, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1", "score": -1.1583178043365479, "best_so_far": 0.09763296693563461}
+{"call": 55595, "smiles": "C[C@@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.5100994110107422, "best_so_far": 0.09763296693563461}
+{"call": 55596, "smiles": "C[C@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3286874294281006, "best_so_far": 0.09763296693563461}
+{"call": 55597, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.97249835729599, "best_so_far": 0.09763296693563461}
+{"call": 55598, "smiles": "Nc1cc(NCc2ccc(-c3ccccc3)cc2)ccc1Cl", "score": -1.1437338590621948, "best_so_far": 0.09763296693563461}
+{"call": 55599, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "score": -1.1172658205032349, "best_so_far": 0.09763296693563461}
+{"call": 55600, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cn1", "score": -1.2564005851745605, "best_so_far": 0.09763296693563461}
+{"call": 55601, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1332802772521973, "best_so_far": 0.09763296693563461}
+{"call": 55602, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3O)CC2)cc1", "score": -1.1487833261489868, "best_so_far": 0.09763296693563461}
+{"call": 55603, "smiles": "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "score": -1.54959237575531, "best_so_far": 0.09763296693563461}
+{"call": 55604, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Br)cc2)no1", "score": -1.1154811382293701, "best_so_far": 0.09763296693563461}
+{"call": 55605, "smiles": "CN1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "score": -1.1472302675247192, "best_so_far": 0.09763296693563461}
+{"call": 55606, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1427441835403442, "best_so_far": 0.09763296693563461}
+{"call": 55607, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(I)cc3)C2)cn1", "score": -0.9394567608833313, "best_so_far": 0.09763296693563461}
+{"call": 55608, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6993891000747681, "best_so_far": 0.09763296693563461}
+{"call": 55609, "smiles": "O=C(c1ccc(Cl)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4286889135837555, "best_so_far": 0.09763296693563461}
+{"call": 55610, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.6549124717712402, "best_so_far": 0.09763296693563461}
+{"call": 55611, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1", "score": -0.6742222905158997, "best_so_far": 0.09763296693563461}
+{"call": 55612, "smiles": "O=C1CCCN1CC1CCN(C(=O)c2ccc(I)cc2)CC1", "score": -0.9777998328208923, "best_so_far": 0.09763296693563461}
+{"call": 55613, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.49126937985420227, "best_so_far": 0.09763296693563461}
+{"call": 55614, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842258334159851, "best_so_far": 0.09763296693563461}
+{"call": 55615, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7578781247138977, "best_so_far": 0.09763296693563461}
+{"call": 55616, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccn(-c2ccc(F)cc2F)n1", "score": -0.6724597811698914, "best_so_far": 0.09763296693563461}
+{"call": 55617, "smiles": "O=C(Nc1ccccc1Cl)c1ccn(-c2ccc(Cl)cc2Cl)n1", "score": -0.6012401580810547, "best_so_far": 0.09763296693563461}
+{"call": 55618, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3ccc(F)cc3)cs2)s1", "score": -0.9779528975486755, "best_so_far": 0.09763296693563461}
+{"call": 55619, "smiles": "Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)c(F)c3)cs2)cc1", "score": -0.6252403855323792, "best_so_far": 0.09763296693563461}
+{"call": 55620, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2[nH]1", "score": -0.9503557682037354, "best_so_far": 0.09763296693563461}
+{"call": 55621, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)cc1", "score": -1.3113173246383667, "best_so_far": 0.09763296693563461}
+{"call": 55622, "smiles": "Cc1nc2ccc(C(=O)NCc3ccccc3C)cc2[nH]1", "score": -0.9592282176017761, "best_so_far": 0.09763296693563461}
+{"call": 55623, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.3110287189483643, "best_so_far": 0.09763296693563461}
+{"call": 55624, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3nnc(C)s3)C2)cc1", "score": -0.8707097768783569, "best_so_far": 0.09763296693563461}
+{"call": 55625, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -0.9784292578697205, "best_so_far": 0.09763296693563461}
+{"call": 55626, "smiles": "Cc1ccc(-c2nc(NC(=O)c3ccc(F)cc3)n[nH]2)o1", "score": -0.9803406596183777, "best_so_far": 0.09763296693563461}
+{"call": 55627, "smiles": "C[C@@H]1CCC[C@@H]([NH+]2CC(NC(=O)c3ccc(F)cc3)C2)C1", "score": -1.1268008947372437, "best_so_far": 0.09763296693563461}
+{"call": 55628, "smiles": "O=C(NC1(c2ccc(F)cc2)CCC1)c1ccc(Cl)cc1", "score": -1.1497831344604492, "best_so_far": 0.09763296693563461}
+{"call": 55629, "smiles": "O=C(NCC(=O)N1CCC[C@H](Cl)C1)c1ccc(F)cc1", "score": -1.1191847324371338, "best_so_far": 0.09763296693563461}
+{"call": 55630, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0536189079284668, "best_so_far": 0.09763296693563461}
+{"call": 55631, "smiles": "O=C(NC[C@H](O)Cc1ccc(O)cc1)c1ccc(F)cc1", "score": -1.5008487701416016, "best_so_far": 0.09763296693563461}
+{"call": 55632, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2ccccc2F)C1", "score": -0.9361696839332581, "best_so_far": 0.09763296693563461}
+{"call": 55633, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1038821935653687, "best_so_far": 0.09763296693563461}
+{"call": 55634, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.069014549255371, "best_so_far": 0.09763296693563461}
+{"call": 55635, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0559226274490356, "best_so_far": 0.09763296693563461}
+{"call": 55636, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.032960057258606, "best_so_far": 0.09763296693563461}
+{"call": 55637, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1237561702728271, "best_so_far": 0.09763296693563461}
+{"call": 55638, "smiles": "Cc1cc(N)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.121921420097351, "best_so_far": 0.09763296693563461}
+{"call": 55639, "smiles": "Cc1cc(O)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2222825288772583, "best_so_far": 0.09763296693563461}
+{"call": 55640, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9125285744667053, "best_so_far": 0.09763296693563461}
+{"call": 55641, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5981396436691284, "best_so_far": 0.09763296693563461}
+{"call": 55642, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5981467366218567, "best_so_far": 0.09763296693563461}
+{"call": 55643, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8348245620727539, "best_so_far": 0.09763296693563461}
+{"call": 55644, "smiles": "O=C(c1ccc2ccc(O)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5724025964736938, "best_so_far": 0.09763296693563461}
+{"call": 55645, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.375765323638916, "best_so_far": 0.09763296693563461}
+{"call": 55646, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.473504900932312, "best_so_far": 0.09763296693563461}
+{"call": 55647, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5489122271537781, "best_so_far": 0.09763296693563461}
+{"call": 55648, "smiles": "O=C(c1ccc(Br)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4186054468154907, "best_so_far": 0.09763296693563461}
+{"call": 55649, "smiles": "O=C(c1ccc2ncc(O)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6867174506187439, "best_so_far": 0.09763296693563461}
+{"call": 55650, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8297350406646729, "best_so_far": 0.09763296693563461}
+{"call": 55651, "smiles": "O=C(c1ccc2ccc(Cl)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.454952210187912, "best_so_far": 0.09763296693563461}
+{"call": 55652, "smiles": "O=C(Nc1ccccc1F)c1coc(-c2ccc(F)cc2F)n1", "score": -0.8350458741188049, "best_so_far": 0.09763296693563461}
+{"call": 55653, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccccc3F)n2)c(Cl)c1", "score": -0.7983371615409851, "best_so_far": 0.09763296693563461}
+{"call": 55654, "smiles": "Cc1ccccc1NC(=O)c1ccn(-c2ccc(Cl)cc2Cl)n1", "score": -0.5963442921638489, "best_so_far": 0.09763296693563461}
+{"call": 55655, "smiles": "O=C(Nc1ccccc1[O-])c1ccn(-c2ccc(F)cc2Cl)n1", "score": -0.8094361424446106, "best_so_far": 0.09763296693563461}
+{"call": 55656, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)ccc1Cl", "score": -0.750388503074646, "best_so_far": 0.09763296693563461}
+{"call": 55657, "smiles": "Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1F", "score": -0.7830543518066406, "best_so_far": 0.09763296693563461}
+{"call": 55658, "smiles": "Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)ccc1I", "score": -0.6204932332038879, "best_so_far": 0.09763296693563461}
+{"call": 55659, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)ccc1Cl", "score": -0.7459340691566467, "best_so_far": 0.09763296693563461}
+{"call": 55660, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.8141182661056519, "best_so_far": 0.09763296693563461}
+{"call": 55661, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6325685977935791, "best_so_far": 0.09763296693563461}
+{"call": 55662, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.7367112040519714, "best_so_far": 0.09763296693563461}
+{"call": 55663, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5834917426109314, "best_so_far": 0.09763296693563461}
+{"call": 55664, "smiles": "Cc1ccccc1NC(=O)c1ccn(-c2ccc(Cl)cc2Cl)n1", "score": -0.6327612400054932, "best_so_far": 0.09763296693563461}
+{"call": 55665, "smiles": "Cc1ccccc1NC(=O)c1ccn(-c2ccc(Cl)cc2C)n1", "score": -0.7620672583580017, "best_so_far": 0.09763296693563461}
+{"call": 55666, "smiles": "O=C(Nc1ccccc1Cl)c1ccn(-c2ccc(Cl)cc2Cl)n1", "score": -0.500484824180603, "best_so_far": 0.09763296693563461}
+{"call": 55667, "smiles": "Cc1ccccc1NC(=O)c1ccn(-c2ccc(Cl)cc2C)n1", "score": -0.7662137746810913, "best_so_far": 0.09763296693563461}
+{"call": 55668, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c1", "score": -0.959517776966095, "best_so_far": 0.09763296693563461}
+{"call": 55669, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(F)c3ccccc23)CC1", "score": -0.4386954605579376, "best_so_far": 0.09763296693563461}
+{"call": 55670, "smiles": "CN=C(O)c1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -0.9461504220962524, "best_so_far": 0.09763296693563461}
+{"call": 55671, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8441101312637329, "best_so_far": 0.09763296693563461}
+{"call": 55672, "smiles": "Cc1nnc(NC(=O)N2CC[C@@H](c3ccc(Cl)cc3)C2)s1", "score": -0.7217898964881897, "best_so_far": 0.09763296693563461}
+{"call": 55673, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2nc[nH]c2c1", "score": -1.1475567817687988, "best_so_far": 0.09763296693563461}
+{"call": 55674, "smiles": "O=C(N[C@H]1CC12CCOCC2)N1CCC(c2ccccc2)CC1", "score": -1.4116517305374146, "best_so_far": 0.09763296693563461}
+{"call": 55675, "smiles": "Nc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9091707468032837, "best_so_far": 0.09763296693563461}
+{"call": 55676, "smiles": "O=C(NCc1ccccc1)Nc1ccc(O)cc1", "score": -1.690800428390503, "best_so_far": 0.09763296693563461}
+{"call": 55677, "smiles": "C[C@@H]1CCCCN1C(N)=O", "score": -1.8657618761062622, "best_so_far": 0.09763296693563461}
+{"call": 55678, "smiles": "Oc1ccc(CNC2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.1555099487304688, "best_so_far": 0.09763296693563461}
+{"call": 55679, "smiles": "Cc1ccc([C@@H]2CN(C(=O)Nc3ncccn3)CCO2)c(C)c1", "score": -1.0179383754730225, "best_so_far": 0.09763296693563461}
+{"call": 55680, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOC3=O)cc2)cc1", "score": -1.3247394561767578, "best_so_far": 0.09763296693563461}
+{"call": 55681, "smiles": "O=C(CCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.5296626091003418, "best_so_far": 0.09763296693563461}
+{"call": 55682, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1017417907714844, "best_so_far": 0.09763296693563461}
+{"call": 55683, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.6904670000076294, "best_so_far": 0.09763296693563461}
+{"call": 55684, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2c2ccccc2)c(C)c1", "score": -1.0626572370529175, "best_so_far": 0.09763296693563461}
+{"call": 55685, "smiles": "CC1(C)CCCC(C(=O)Nc2ccc(C(=O)O)cc2)C1", "score": -1.3641138076782227, "best_so_far": 0.09763296693563461}
+{"call": 55686, "smiles": "CC1(O)CC(NC(=O)N2CCC[C@H](c3ccccc3)C2)C1", "score": -1.5680773258209229, "best_so_far": 0.09763296693563461}
+{"call": 55687, "smiles": "Cc1ccc(-c2ccc(NC(=O)N3CC[NH2+]C[C@H]3C)cc2)cc1", "score": -1.1195496320724487, "best_so_far": 0.09763296693563461}
+{"call": 55688, "smiles": "O=C(C1CCCCC1)N1CCC[C@@H](C(O)=NCc2ccc(F)cc2)C1", "score": -0.9889059662818909, "best_so_far": 0.09763296693563461}
+{"call": 55689, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2Br)CC1", "score": -0.9300124645233154, "best_so_far": 0.09763296693563461}
+{"call": 55690, "smiles": "Cc1ccc(C(=O)NCc2cc3ccccc3[nH]2)cc1O", "score": -1.1412516832351685, "best_so_far": 0.09763296693563461}
+{"call": 55691, "smiles": "Cc1ccc(NC(=O)[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2273669242858887, "best_so_far": 0.09763296693563461}
+{"call": 55692, "smiles": "Cn1cc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)cn1", "score": -1.0047950744628906, "best_so_far": 0.09763296693563461}
+{"call": 55693, "smiles": "CC(C)[C@@H](N)C(=O)Nc1ccc(Cc2ccccc2)cc1", "score": -1.4600359201431274, "best_so_far": 0.09763296693563461}
+{"call": 55694, "smiles": "CC(C)C[NH+]1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1", "score": -0.872605562210083, "best_so_far": 0.09763296693563461}
+{"call": 55695, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0835295915603638, "best_so_far": 0.09763296693563461}
+{"call": 55696, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cc1", "score": -1.5781588554382324, "best_so_far": 0.09763296693563461}
+{"call": 55697, "smiles": "O=C(Nc1ccc(Br)cc1F)c1cccc(N2CCOCC2)c1", "score": -0.9456209540367126, "best_so_far": 0.09763296693563461}
+{"call": 55698, "smiles": "c1ccc(C[NH+]2CC3(CC[NH+](C[C@H]4CCOC4)CC3)C2)cc1", "score": -1.5767384767532349, "best_so_far": 0.09763296693563461}
+{"call": 55699, "smiles": "C[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1", "score": -1.458280086517334, "best_so_far": 0.09763296693563461}
+{"call": 55700, "smiles": "COc1ccc(F)cc1NC(=O)[C@@H]1CCS(=O)(=O)C1", "score": -1.453253149986267, "best_so_far": 0.09763296693563461}
+{"call": 55701, "smiles": "Nc1ccccc1C(=O)N[C@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1", "score": -0.905907928943634, "best_so_far": 0.09763296693563461}
+{"call": 55702, "smiles": "CC(C)Oc1ccc(C(=O)N2CCS(=O)(=O)C2)cc1", "score": -1.5730215311050415, "best_so_far": 0.09763296693563461}
+{"call": 55703, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9764970541000366, "best_so_far": 0.09763296693563461}
+{"call": 55704, "smiles": "c1ccc(-c2ccc(CN3CCN(C4CCCC4)CC3)cc2)cc1", "score": -1.4374146461486816, "best_so_far": 0.09763296693563461}
+{"call": 55705, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2085695266723633, "best_so_far": 0.09763296693563461}
+{"call": 55706, "smiles": "O=C(Nc1ccc(F)cc1)N[C@@H]1CCC2(CCOCC2)C1", "score": -1.5843844413757324, "best_so_far": 0.09763296693563461}
+{"call": 55707, "smiles": "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0027835369110107, "best_so_far": 0.09763296693563461}
+{"call": 55708, "smiles": "Cc1ccc(C(=O)NCCCc2ccc(F)c(F)c2)nc1", "score": -1.139129877090454, "best_so_far": 0.09763296693563461}
+{"call": 55709, "smiles": "Cc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1F", "score": -1.3420370817184448, "best_so_far": 0.09763296693563461}
+{"call": 55710, "smiles": "Cc1cc(C(=O)NCCc2ccc(F)cc2F)ccc1Cl", "score": -0.7997015118598938, "best_so_far": 0.09763296693563461}
+{"call": 55711, "smiles": "Fc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1Cl", "score": -1.1967649459838867, "best_so_far": 0.09763296693563461}
+{"call": 55712, "smiles": "Cc1ccc([C@H](O)C(=O)NCCc2ccc(Cl)cc2)cc1", "score": -1.32615065574646, "best_so_far": 0.09763296693563461}
+{"call": 55713, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0222615003585815, "best_so_far": 0.09763296693563461}
+{"call": 55714, "smiles": "C[C@@H]1C[NH+](CCNC(=O)Cc2ccc(Br)cc2)CCCO1", "score": -1.4688411951065063, "best_so_far": 0.09763296693563461}
+{"call": 55715, "smiles": "O=C(COc1ccc(Cl)cc1)Nc1cccc2[nH]cnc12", "score": -1.174151062965393, "best_so_far": 0.09763296693563461}
+{"call": 55716, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8358182907104492, "best_so_far": 0.09763296693563461}
+{"call": 55717, "smiles": "O=C(NCC(=O)N1CCc2ccccc2C1)c1ccccc1", "score": -1.306597113609314, "best_so_far": 0.09763296693563461}
+{"call": 55718, "smiles": "C[C@@H]1C[C@H](C)CN(C(=O)Nc2ccc3c(c2)OCCC(=O)N3)C1", "score": -0.9253719449043274, "best_so_far": 0.09763296693563461}
+{"call": 55719, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1cccc(O)c1O", "score": -1.234586238861084, "best_so_far": 0.09763296693563461}
+{"call": 55720, "smiles": "O=C(Cc1ccccc1)N[C@H]1CCN(c2ccccc2)C1=O", "score": -1.4759358167648315, "best_so_far": 0.09763296693563461}
+{"call": 55721, "smiles": "O=C1N(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "score": -1.3408141136169434, "best_so_far": 0.09763296693563461}
+{"call": 55722, "smiles": "C[C@@H]1CN(Cc2ccccc2)CCN1Cc1ccc([NH3+])cc1", "score": -1.449268102645874, "best_so_far": 0.09763296693563461}
+{"call": 55723, "smiles": "O=C(C[NH+]1CCC[C@H](c2ccccc2)C1)Nc1ncccc1Cl", "score": -1.1111797094345093, "best_so_far": 0.09763296693563461}
+{"call": 55724, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)C(O)=Nc1ccc(F)cc1", "score": -1.1223047971725464, "best_so_far": 0.09763296693563461}
+{"call": 55725, "smiles": "O=C(CCc1ccccn1)Nc1ccccc1N1CCOCC1", "score": -1.4883744716644287, "best_so_far": 0.09763296693563461}
+{"call": 55726, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)C(O)=Nc1ccc(Br)cc1", "score": -1.0721267461776733, "best_so_far": 0.09763296693563461}
+{"call": 55727, "smiles": "Fc1cc(COc2ccc(N3CCOCC3)cc2)ccc1Cl", "score": -1.284047245979309, "best_so_far": 0.09763296693563461}
+{"call": 55728, "smiles": "O=C(c1ccc(Cl)cc1)N1CCCC[C@@H]1Cc1ccccc1F", "score": -0.8590333461761475, "best_so_far": 0.09763296693563461}
+{"call": 55729, "smiles": "Cc1ccc(NC(=O)c2cccnc2N2CCCCC2)c(Cl)c1", "score": -0.9041336178779602, "best_so_far": 0.09763296693563461}
+{"call": 55730, "smiles": "Cc1cccc(C(=O)N2CCC(n3c(=O)oc4ccccc43)CC2)c1", "score": -0.9101647138595581, "best_so_far": 0.09763296693563461}
+{"call": 55731, "smiles": "O=C([O-])N1CCN(C(=O)c2ccccc2-c2nn[n-]n2)CC1", "score": -0.8779557347297668, "best_so_far": 0.09763296693563461}
+{"call": 55732, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.3851733207702637, "best_so_far": 0.09763296693563461}
+{"call": 55733, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.064666748046875, "best_so_far": 0.09763296693563461}
+{"call": 55734, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9023107290267944, "best_so_far": 0.09763296693563461}
+{"call": 55735, "smiles": "Cc1ccc(-c2ncc3c(n2)CCN(C(=O)c2ccc(F)cc2)C3)cc1", "score": -0.39388805627822876, "best_so_far": 0.09763296693563461}
+{"call": 55736, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)C(C)(C)C2)cc1", "score": -0.8701046109199524, "best_so_far": 0.09763296693563461}
+{"call": 55737, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H](C)N1c1ccc(F)cc1", "score": -0.5279139876365662, "best_so_far": 0.09763296693563461}
+{"call": 55738, "smiles": "[NH3+]c1ccc(C(=O)N2Cc3ccccc3C[C@H]2c2ccc(F)cc2)cc1", "score": -0.6645230650901794, "best_so_far": 0.09763296693563461}
+{"call": 55739, "smiles": "O=C(c1ccc(O)cc1)N1Cc2ccccc2C[C@H]1c1ccc(F)cc1", "score": -0.7010911703109741, "best_so_far": 0.09763296693563461}
+{"call": 55740, "smiles": "CC(C)C[NH+]1CCC(NC(=O)c2ccc(F)c(F)c2)CC1", "score": -1.051854133605957, "best_so_far": 0.09763296693563461}
+{"call": 55741, "smiles": "O=C(NCCc1ccc(F)c(F)c1)c1cc(F)ccc1Cl", "score": -0.7414305210113525, "best_so_far": 0.09763296693563461}
+{"call": 55742, "smiles": "Cc1ccc(O)c(C(=O)NCCc2ccc(Br)c(Cl)c2)c1", "score": -0.8408710956573486, "best_so_far": 0.09763296693563461}
+{"call": 55743, "smiles": "C[C@H]1CCC[NH+](CCCNC(=O)c2ccc(O)c(F)c2)C1", "score": -1.263534426689148, "best_so_far": 0.09763296693563461}
+{"call": 55744, "smiles": "O=C(Nc1ccc(-c2ccccc2)s1)c1cc2ccccc2o1", "score": -1.1497939825057983, "best_so_far": 0.09763296693563461}
+{"call": 55745, "smiles": "Cc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2C)cc1C", "score": -0.9316944479942322, "best_so_far": 0.09763296693563461}
+{"call": 55746, "smiles": "O=C(Nc1ccccc1O)[C@@H]1C[C@H]1[NH+]1CCc2ccccc2C1", "score": -0.9770262837409973, "best_so_far": 0.09763296693563461}
+{"call": 55747, "smiles": "CC(C)(CN1CCCc2ccccc21)C(=O)Nc1ccccc1", "score": -1.2235791683197021, "best_so_far": 0.09763296693563461}
+{"call": 55748, "smiles": "CC(O)=Nc1cccc([C@H]2CCCCN2C(=O)c2ccc(F)cc2)c1", "score": -0.8189545273780823, "best_so_far": 0.09763296693563461}
+{"call": 55749, "smiles": "Cc1ccc(C[C@H]2CCCCN2C(=O)c2ccccc2O)cc1", "score": -1.2673368453979492, "best_so_far": 0.09763296693563461}
+{"call": 55750, "smiles": "COc1ccc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cc1", "score": -1.1551105976104736, "best_so_far": 0.09763296693563461}
+{"call": 55751, "smiles": "Cc1ccccc1[C@H]1CCCCN1C(=O)Nc1ccc(Cl)cc1", "score": -0.9467947483062744, "best_so_far": 0.09763296693563461}
+{"call": 55752, "smiles": "C[C@H]1CCN(C(=O)c2ccccc2C(=O)N2CCOCC2)C1", "score": -1.176250696182251, "best_so_far": 0.09763296693563461}
+{"call": 55753, "smiles": "C[C@H]1CCCCN1C(=O)c1ccccc1NC(=O)C(C)(F)F", "score": -0.9094739556312561, "best_so_far": 0.09763296693563461}
+{"call": 55754, "smiles": "O=C([O-])[C@H]1CCCCN1C(=O)c1ccccc1-c1nn[n-]n1", "score": -0.8409817814826965, "best_so_far": 0.09763296693563461}
+{"call": 55755, "smiles": "COc1ccccc1C(=O)N1CCN(c2ccc(N)cc2)CC1", "score": -1.0792025327682495, "best_so_far": 0.09763296693563461}
+{"call": 55756, "smiles": "Cc1nccnc1C(=O)Nc1cccc(-c2ccc(F)cc2)c1", "score": -0.8841382265090942, "best_so_far": 0.09763296693563461}
+{"call": 55757, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(O)cc1", "score": -1.5220519304275513, "best_so_far": 0.09763296693563461}
+{"call": 55758, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.1029417514801025, "best_so_far": 0.09763296693563461}
+{"call": 55759, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3552523851394653, "best_so_far": 0.09763296693563461}
+{"call": 55760, "smiles": "O=C(NCCN1CCCCC1)c1cc2c([nH]c1=O)CCCC2", "score": -1.1479413509368896, "best_so_far": 0.09763296693563461}
+{"call": 55761, "smiles": "Cc1ccc(NC(=O)c2nccnc2N2CCCCC2)c(Br)c1", "score": -0.7863783240318298, "best_so_far": 0.09763296693563461}
+{"call": 55762, "smiles": "N#Cc1ccc(NC(=O)c2ccc(N3CCCC3)cc2)cc1", "score": -1.3114161491394043, "best_so_far": 0.09763296693563461}
+{"call": 55763, "smiles": "O=C(NCCN=C(O)CN1CCCCC1)c1ccc(F)cc1", "score": -1.4005486965179443, "best_so_far": 0.09763296693563461}
+{"call": 55764, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.8556014895439148, "best_so_far": 0.09763296693563461}
+{"call": 55765, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(N)c1", "score": -1.0944838523864746, "best_so_far": 0.09763296693563461}
+{"call": 55766, "smiles": "[NH3+]CC1CCN(C(=O)c2ccc(-c3cccc(Cl)c3)nc2)CC1", "score": -0.9196606874465942, "best_so_far": 0.09763296693563461}
+{"call": 55767, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCC(c2cccc(F)c2)CC1", "score": -0.5878702402114868, "best_so_far": 0.09763296693563461}
+{"call": 55768, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@H](C)N1c1ccc(F)cc1", "score": -0.6220545172691345, "best_so_far": 0.09763296693563461}
+{"call": 55769, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@@H](C)N1c1ccc(F)cc1", "score": -0.622113049030304, "best_so_far": 0.09763296693563461}
+{"call": 55770, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H](C)N1c1ccc(F)cc1", "score": -0.5623807311058044, "best_so_far": 0.09763296693563461}
+{"call": 55771, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N)cc2)C[C@@H](C)N1c1ccc(F)cc1", "score": -0.7396915555000305, "best_so_far": 0.09763296693563461}
+{"call": 55772, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(N)c3)CC2)c2ccccc2n1", "score": -0.4575720429420471, "best_so_far": 0.09763296693563461}
+{"call": 55773, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4447852373123169, "best_so_far": 0.09763296693563461}
+{"call": 55774, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4447930157184601, "best_so_far": 0.09763296693563461}
+{"call": 55775, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2cccc(Cl)c2)CC1", "score": -0.4775593876838684, "best_so_far": 0.09763296693563461}
+{"call": 55776, "smiles": "O=C(c1ccc(Cl)cc1)N1CC2(CCCC2)[C@@H]1c1ccc(F)cc1", "score": -0.7633494734764099, "best_so_far": 0.09763296693563461}
+{"call": 55777, "smiles": "O=C(c1ccc(F)cc1)N1CC2(CCCC2)[C@@H]1c1ccc(F)cc1", "score": -0.9612578749656677, "best_so_far": 0.09763296693563461}
+{"call": 55778, "smiles": "O=C(c1ccc(F)cc1)N1C[C@]2(CC[NH2+]C2)[C@@H]1c1ccc(F)cc1", "score": -0.9480992555618286, "best_so_far": 0.09763296693563461}
+{"call": 55779, "smiles": "Cc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)[C@H]2c2ccc(F)cc2)cc1", "score": -0.9471850991249084, "best_so_far": 0.09763296693563461}
+{"call": 55780, "smiles": "O=C(c1ccc(F)cc1)N1C[C@@]2(CC[NH2+]C2)[C@@H]1c1ccc(F)cc1", "score": -0.8355976939201355, "best_so_far": 0.09763296693563461}
+{"call": 55781, "smiles": "O=C(c1ccc(Cl)cc1)N1CC2(CCCC2)[C@@H]1c1ccc(F)cc1", "score": -0.8009629249572754, "best_so_far": 0.09763296693563461}
+{"call": 55782, "smiles": "O=C(c1ccc(F)cc1)N1CC2(CCCC2)[C@H]1c1ccc(Cl)cc1", "score": -0.8672294616699219, "best_so_far": 0.09763296693563461}
+{"call": 55783, "smiles": "Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2c2ccc(F)cc2)cc1", "score": -0.669016420841217, "best_so_far": 0.09763296693563461}
+{"call": 55784, "smiles": "Nc1cc(F)ccc1C(=O)NCCc1ccc(F)c(F)c1", "score": -0.8371119499206543, "best_so_far": 0.09763296693563461}
+{"call": 55785, "smiles": "Cc1cc(Br)ccc1C(=O)NCCc1ccc(F)c(F)c1", "score": -0.7798731923103333, "best_so_far": 0.09763296693563461}
+{"call": 55786, "smiles": "Nc1ccc(C(=O)NCCc2ccc(F)c(F)c2)c(F)c1", "score": -0.9098983407020569, "best_so_far": 0.09763296693563461}
+{"call": 55787, "smiles": "Cc1cc(O)ccc1C(=O)NCCc1ccc(F)c(F)c1", "score": -1.1018255949020386, "best_so_far": 0.09763296693563461}
+{"call": 55788, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1cccnc1N1CCCCC1", "score": -0.7356300950050354, "best_so_far": 0.09763296693563461}
+{"call": 55789, "smiles": "Cc1cc(O)ccc1NC(=O)c1cccnc1N1CCCCC1", "score": -0.9947381019592285, "best_so_far": 0.09763296693563461}
+{"call": 55790, "smiles": "Cc1ccc(Cl)cc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -0.9470611810684204, "best_so_far": 0.09763296693563461}
+{"call": 55791, "smiles": "Cc1ccc(NC(=O)c2cccnc2N2CCCCC2)c(Cl)c1", "score": -0.8070623278617859, "best_so_far": 0.09763296693563461}
+{"call": 55792, "smiles": "Cc1ccc(C(=O)N2CCCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1", "score": -0.8516973257064819, "best_so_far": 0.09763296693563461}
+{"call": 55793, "smiles": "Cc1ccccc1C[C@H]1CCCCN1C(=O)c1ccc([NH3+])cc1", "score": -1.0562117099761963, "best_so_far": 0.09763296693563461}
+{"call": 55794, "smiles": "O=C(c1ccc(F)cc1)N1CCCC[C@@H]1Cc1ccccc1Cl", "score": -0.8764669895172119, "best_so_far": 0.09763296693563461}
+{"call": 55795, "smiles": "O=C(c1ccc(O)cc1)N1CCCCC1", "score": -1.77736234664917, "best_so_far": 0.09763296693563461}
+{"call": 55796, "smiles": "O=C(NCCc1ccc(Br)c(Cl)c1)c1ccc(F)cc1F", "score": -0.6531720757484436, "best_so_far": 0.09763296693563461}
+{"call": 55797, "smiles": "O=C(NCCc1ccc(Br)c(F)c1)c1cc(F)ccc1Cl", "score": -0.6488873958587646, "best_so_far": 0.09763296693563461}
+{"call": 55798, "smiles": "O=C(NCCc1ccc(F)c(Cl)c1)c1ccc(I)cc1Cl", "score": -0.6524137258529663, "best_so_far": 0.09763296693563461}
+{"call": 55799, "smiles": "Nc1ccc(C(=O)NCCc2ccc(Cl)c(Cl)c2)c(F)c1", "score": -0.6772341728210449, "best_so_far": 0.09763296693563461}
+{"call": 55800, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1", "score": -1.1965090036392212, "best_so_far": 0.09763296693563461}
+{"call": 55801, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.3858494758605957, "best_so_far": 0.09763296693563461}
+{"call": 55802, "smiles": "Nc1ccc(F)cc1C(=O)NCC1CC2(CCC2)C1", "score": -1.2542403936386108, "best_so_far": 0.09763296693563461}
+{"call": 55803, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1236740350723267, "best_so_far": 0.09763296693563461}
+{"call": 55804, "smiles": "Cc1ccc(COc2ccc(-c3ccc(O)cc3)cc2)cc1", "score": -1.470582127571106, "best_so_far": 0.09763296693563461}
+{"call": 55805, "smiles": "Cc1cccc(CC(=O)Nc2ccnn2C2CCCC2)c1", "score": -1.374496340751648, "best_so_far": 0.09763296693563461}
+{"call": 55806, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.8859345316886902, "best_so_far": 0.09763296693563461}
+{"call": 55807, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.13829505443573, "best_so_far": 0.09763296693563461}
+{"call": 55808, "smiles": "CCC1CCN(C(=O)C2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0148593187332153, "best_so_far": 0.09763296693563461}
+{"call": 55809, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2cc(Br)cs2)CC1", "score": -0.9711049199104309, "best_so_far": 0.09763296693563461}
+{"call": 55810, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -0.8877728581428528, "best_so_far": 0.09763296693563461}
+{"call": 55811, "smiles": "Cc1cc(F)c(CNC(=O)CCc2ccccc2)c(F)c1", "score": -1.0978448390960693, "best_so_far": 0.09763296693563461}
+{"call": 55812, "smiles": "CC(C)C[C@H](NC(=O)Cc1ccccc1)c1ccccc1", "score": -1.6178994178771973, "best_so_far": 0.09763296693563461}
+{"call": 55813, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(N)cc2)CC1", "score": -1.1055151224136353, "best_so_far": 0.09763296693563461}
+{"call": 55814, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8134556412696838, "best_so_far": 0.09763296693563461}
+{"call": 55815, "smiles": "CC1CN(c2ccc(F)cc2)C(=O)C1C(=O)c1ccc(Br)cc1", "score": -0.7217814326286316, "best_so_far": 0.09763296693563461}
+{"call": 55816, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6258195042610168, "best_so_far": 0.09763296693563461}
+{"call": 55817, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1F", "score": -1.3338720798492432, "best_so_far": 0.09763296693563461}
+{"call": 55818, "smiles": "O=C(c1ccc(Cl)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "score": -0.3233691155910492, "best_so_far": 0.09763296693563461}
+{"call": 55819, "smiles": "C[C@H]1CCCN(C(=O)NC2CCN(CC(C)(C)O)CC2)C1", "score": -1.4777392148971558, "best_so_far": 0.09763296693563461}
+{"call": 55820, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2385586500167847, "best_so_far": 0.09763296693563461}
+{"call": 55821, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0101573467254639, "best_so_far": 0.09763296693563461}
+{"call": 55822, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8114750385284424, "best_so_far": 0.09763296693563461}
+{"call": 55823, "smiles": "C[C@@H]1C[NH+](C)CC[C@@H]1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.8250393867492676, "best_so_far": 0.09763296693563461}
+{"call": 55824, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCCC[C@H](O)C1", "score": -1.428257703781128, "best_so_far": 0.09763296693563461}
+{"call": 55825, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3csc(C)n3)CC2)o1", "score": -1.0930569171905518, "best_so_far": 0.09763296693563461}
+{"call": 55826, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2s1", "score": -0.7708560228347778, "best_so_far": 0.09763296693563461}
+{"call": 55827, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Cl)n1", "score": -0.9114176630973816, "best_so_far": 0.09763296693563461}
+{"call": 55828, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)N1CCCCCC1", "score": -1.1930530071258545, "best_so_far": 0.09763296693563461}
+{"call": 55829, "smiles": "CCc1ccc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)cc1", "score": -1.2482616901397705, "best_so_far": 0.09763296693563461}
+{"call": 55830, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.4350297451019287, "best_so_far": 0.09763296693563461}
+{"call": 55831, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(F)c1", "score": -0.9201269745826721, "best_so_far": 0.09763296693563461}
+{"call": 55832, "smiles": "CC(=O)N1CCC[C@@H](NC(=O)c2ccc(F)c(C)c2)C1", "score": -1.0377955436706543, "best_so_far": 0.09763296693563461}
+{"call": 55833, "smiles": "C[C@@H](NC(=O)c1ccc(Br)cc1Cl)c1ccc(F)c(F)c1", "score": -0.5765566229820251, "best_so_far": 0.09763296693563461}
+{"call": 55834, "smiles": "CC[NH+]1CCN(CC(=O)N(C)c2ccc(F)c(F)c2)CC1", "score": -1.0460965633392334, "best_so_far": 0.09763296693563461}
+{"call": 55835, "smiles": "CN(Cc1ccc(F)cc1F)C(=O)c1ccc(Cl)c(F)c1", "score": -0.5753296613693237, "best_so_far": 0.09763296693563461}
+{"call": 55836, "smiles": "Brc1ccc(CNc2ccc(-c3ccc(Br)cc3)cn2)cc1", "score": -0.9428829550743103, "best_so_far": 0.09763296693563461}
+{"call": 55837, "smiles": "O=C(c1ccc(I)cc1)N1CC[NH+](CCN2CCOCC2)CC1", "score": -1.2131727933883667, "best_so_far": 0.09763296693563461}
+{"call": 55838, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0355662107467651, "best_so_far": 0.09763296693563461}
+{"call": 55839, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3427542448043823, "best_so_far": 0.09763296693563461}
+{"call": 55840, "smiles": "Nc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2257715463638306, "best_so_far": 0.09763296693563461}
+{"call": 55841, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.5234496593475342, "best_so_far": 0.09763296693563461}
+{"call": 55842, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "score": -1.301960825920105, "best_so_far": 0.09763296693563461}
+{"call": 55843, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517442941665649, "best_so_far": 0.09763296693563461}
+{"call": 55844, "smiles": "C[C@@H](CC(=O)NCc1cccc(F)c1)c1ccc(Br)cc1", "score": -1.1863723993301392, "best_so_far": 0.09763296693563461}
+{"call": 55845, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1971160173416138, "best_so_far": 0.09763296693563461}
+{"call": 55846, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "score": -0.9296519160270691, "best_so_far": 0.09763296693563461}
+{"call": 55847, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.4543423652648926, "best_so_far": 0.09763296693563461}
+{"call": 55848, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CC=CCC3)cn2)CC1", "score": -1.4245630502700806, "best_so_far": 0.09763296693563461}
+{"call": 55849, "smiles": "O=C(Nc1cnn(C2CCCCC2)c1)[C@@H]1CC[NH+]2CCC[C@@H]2C1", "score": -0.9999069571495056, "best_so_far": 0.09763296693563461}
+{"call": 55850, "smiles": "C[C@@H]1CCC[C@@H]([NH+]2CCC(NC(=O)[C@@H]3CCCC[NH+]3C)CC2)C1", "score": -0.990290105342865, "best_so_far": 0.09763296693563461}
+{"call": 55851, "smiles": "C[NH+]1CCCN(C(=O)Nc2ccc(N3CCCCC3)cc2)CC1", "score": -1.3080822229385376, "best_so_far": 0.09763296693563461}
+{"call": 55852, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.9335153102874756, "best_so_far": 0.09763296693563461}
+{"call": 55853, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "score": -0.7893348336219788, "best_so_far": 0.09763296693563461}
+{"call": 55854, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccc(O)cc2)CC1", "score": -1.0557001829147339, "best_so_far": 0.09763296693563461}
+{"call": 55855, "smiles": "O=C(O)c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1", "score": -1.5545543432235718, "best_so_far": 0.09763296693563461}
+{"call": 55856, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.5019890069961548, "best_so_far": 0.09763296693563461}
+{"call": 55857, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2502553462982178, "best_so_far": 0.09763296693563461}
+{"call": 55858, "smiles": "C[C@H](CC(=O)NCc1ccc([NH3+])cc1)c1ccc(F)cc1", "score": -1.5264981985092163, "best_so_far": 0.09763296693563461}
+{"call": 55859, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0395514965057373, "best_so_far": 0.09763296693563461}
+{"call": 55860, "smiles": "Cc1ccc(-c2ccccc2)cc1NC(=O)c1cccc(O)c1", "score": -1.1820944547653198, "best_so_far": 0.09763296693563461}
+{"call": 55861, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8954850435256958, "best_so_far": 0.09763296693563461}
+{"call": 55862, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@@H]2c2ccccc2)c(C)c1", "score": -1.2028697729110718, "best_so_far": 0.09763296693563461}
+{"call": 55863, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.0943716764450073, "best_so_far": 0.09763296693563461}
+{"call": 55864, "smiles": "C[C@H](NC(=O)c1ccc(F)c(F)c1)c1ccc(Br)cc1F", "score": -0.5485857129096985, "best_so_far": 0.09763296693563461}
+{"call": 55865, "smiles": "C[C@H](NC(=O)c1ccc(F)c(Cl)c1)c1ccc(Br)cc1Cl", "score": -0.4132952392101288, "best_so_far": 0.09763296693563461}
+{"call": 55866, "smiles": "Cc1ccc(CN(C)C(=O)c2ccc(F)cc2F)cc1F", "score": -0.7589015364646912, "best_so_far": 0.09763296693563461}
+{"call": 55867, "smiles": "CN(Cc1ccc(Cl)cc1F)C(=O)c1ccc(Cl)c(Cl)c1", "score": -0.4673936069011688, "best_so_far": 0.09763296693563461}
+{"call": 55868, "smiles": "C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(F)c(F)c1", "score": -0.7561575174331665, "best_so_far": 0.09763296693563461}
+{"call": 55869, "smiles": "Cc1cc(C(=O)N[C@H](C)c2ccc(F)c(F)c2)c(C)cn1", "score": -0.630283772945404, "best_so_far": 0.09763296693563461}
+{"call": 55870, "smiles": "C[C@@H](NC(=O)c1cc(Br)ccc1F)c1ccc(F)c(F)c1", "score": -0.5500884652137756, "best_so_far": 0.09763296693563461}
+{"call": 55871, "smiles": "C[C@@H](NC(=O)c1ccc(I)cc1F)c1ccc(F)c(F)c1", "score": -0.5181095004081726, "best_so_far": 0.09763296693563461}
+{"call": 55872, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.2093431949615479, "best_so_far": 0.09763296693563461}
+{"call": 55873, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[NH2+]C[C@H]3C)cc2)cc1", "score": -1.057009220123291, "best_so_far": 0.09763296693563461}
+{"call": 55874, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.3356460332870483, "best_so_far": 0.09763296693563461}
+{"call": 55875, "smiles": "C[C@@H]1C[C@H](C(=O)Nc2ccc(-c3ccccc3Cl)cc2)CCO1", "score": -1.0889869928359985, "best_so_far": 0.09763296693563461}
+{"call": 55876, "smiles": "O=C(CNC(=O)c1ccc(I)cc1)c1ccc(F)cc1", "score": -1.141947865486145, "best_so_far": 0.09763296693563461}
+{"call": 55877, "smiles": "Nc1ccc(CNC(=O)c2cc3ccc(Br)cc3[nH]2)cc1", "score": -0.9618170857429504, "best_so_far": 0.09763296693563461}
+{"call": 55878, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9439595937728882, "best_so_far": 0.09763296693563461}
+{"call": 55879, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.0399197340011597, "best_so_far": 0.09763296693563461}
+{"call": 55880, "smiles": "Cc1cc(O)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.1601738929748535, "best_so_far": 0.09763296693563461}
+{"call": 55881, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9713078141212463, "best_so_far": 0.09763296693563461}
+{"call": 55882, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.9283310174942017, "best_so_far": 0.09763296693563461}
+{"call": 55883, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.974150538444519, "best_so_far": 0.09763296693563461}
+{"call": 55884, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.0789991617202759, "best_so_far": 0.09763296693563461}
+{"call": 55885, "smiles": "Clc1ccc(-c2ccc(NCc3cccc(Cl)c3)cc2)cc1", "score": -1.0885246992111206, "best_so_far": 0.09763296693563461}
+{"call": 55886, "smiles": "Nc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "score": -1.2534571886062622, "best_so_far": 0.09763296693563461}
+{"call": 55887, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "score": -0.904543399810791, "best_so_far": 0.09763296693563461}
+{"call": 55888, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Br)cc2)[nH]1", "score": -1.1310715675354004, "best_so_far": 0.09763296693563461}
+{"call": 55889, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -0.9949971437454224, "best_so_far": 0.09763296693563461}
+{"call": 55890, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1253331899642944, "best_so_far": 0.09763296693563461}
+{"call": 55891, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.1425859928131104, "best_so_far": 0.09763296693563461}
+{"call": 55892, "smiles": "Oc1ccc(NCC2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.2488347291946411, "best_so_far": 0.09763296693563461}
+{"call": 55893, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(C)cc3)cc2)cc1", "score": -1.3796358108520508, "best_so_far": 0.09763296693563461}
+{"call": 55894, "smiles": "Clc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "score": -1.0642223358154297, "best_so_far": 0.09763296693563461}
+{"call": 55895, "smiles": "Oc1ccc(-c2ccc(NCc3ccc(F)cc3)nc2)cc1", "score": -1.2140405178070068, "best_so_far": 0.09763296693563461}
+{"call": 55896, "smiles": "Cc1cc(C(=O)N(C)Cc2ccc(F)cc2F)ccc1N", "score": -0.756226658821106, "best_so_far": 0.09763296693563461}
+{"call": 55897, "smiles": "C[C@@H](NC(=O)c1ccc(F)cc1F)c1ccc(Cl)c(F)c1", "score": -0.5757558345794678, "best_so_far": 0.09763296693563461}
+{"call": 55898, "smiles": "C[C@H](NC(=O)c1ccc(I)cc1F)c1ccc(F)c(F)c1", "score": -0.5068348050117493, "best_so_far": 0.09763296693563461}
+{"call": 55899, "smiles": "Cc1cc(Br)ccc1C(=O)N(C)Cc1ccc(F)c(F)c1", "score": -0.663714587688446, "best_so_far": 0.09763296693563461}
+{"call": 55900, "smiles": "Cc1ccc(C(=O)N(C)Cc2ccc(N)c(F)c2)c(N)c1", "score": -0.8021054267883301, "best_so_far": 0.09763296693563461}
+{"call": 55901, "smiles": "CN(Cc1ccc(F)cc1F)C(=O)c1ccc(Br)c(O)c1", "score": -0.794827401638031, "best_so_far": 0.09763296693563461}
+{"call": 55902, "smiles": "CN(Cc1ccc(Br)c(F)c1)C(=O)c1ccc(F)cc1F", "score": -0.6124337315559387, "best_so_far": 0.09763296693563461}
+{"call": 55903, "smiles": "CN(Cc1ccc(F)c(F)c1)C(=O)c1ccc(F)cc1F", "score": -0.7016899585723877, "best_so_far": 0.09763296693563461}
+{"call": 55904, "smiles": "C[C@@H](NC(=O)c1ccc(F)cc1O)c1ccc(F)c(F)c1", "score": -0.7627606391906738, "best_so_far": 0.09763296693563461}
+{"call": 55905, "smiles": "C[C@@H](NC(=O)c1ccc(F)cc1F)c1ccc(F)c(F)c1", "score": -0.6450027227401733, "best_so_far": 0.09763296693563461}
+{"call": 55906, "smiles": "C[C@@H](NC(=O)c1ccc(F)cc1Cl)c1ccc(F)c(F)c1", "score": -0.6666139960289001, "best_so_far": 0.09763296693563461}
+{"call": 55907, "smiles": "Cc1cc(Cl)ccc1[C@@H](C)NC(=O)c1ccc(F)c(F)c1", "score": -0.635265588760376, "best_so_far": 0.09763296693563461}
+{"call": 55908, "smiles": "C[C@@H](NC(=O)c1ccc([NH3+])cc1F)c1ccc(F)c(Br)c1", "score": -0.6195901036262512, "best_so_far": 0.09763296693563461}
+{"call": 55909, "smiles": "C[C@H](NC(=O)c1ccc(O)cc1O)c1ccc(F)c(F)c1", "score": -0.8771486282348633, "best_so_far": 0.09763296693563461}
+{"call": 55910, "smiles": "Cc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1C", "score": -0.5993226766586304, "best_so_far": 0.09763296693563461}
+{"call": 55911, "smiles": "Cc1ccc(C(=O)N[C@H](C)c2ccc(Cl)c(Br)c2)c(F)c1", "score": -0.5524696707725525, "best_so_far": 0.09763296693563461}
+{"call": 55912, "smiles": "C[C@@H](NC(=O)c1cc(Cl)ncc1N)c1ccc(F)c(F)c1", "score": -0.4623216390609741, "best_so_far": 0.09763296693563461}
+{"call": 55913, "smiles": "C[C@@H](NC(=O)c1ccc(F)cc1Cl)c1ccc(F)c(F)c1", "score": -0.666629433631897, "best_so_far": 0.09763296693563461}
+{"call": 55914, "smiles": "Cc1ccc(F)cc1C(=O)N[C@H](C)c1ccc(F)c(F)c1", "score": -0.7941540479660034, "best_so_far": 0.09763296693563461}
+{"call": 55915, "smiles": "C[C@@H](NC(=O)c1cc(F)ccc1F)c1ccc(F)c(F)c1", "score": -0.7374244928359985, "best_so_far": 0.09763296693563461}
+{"call": 55916, "smiles": "Cc1ccc(C(=O)N[C@H](C)c2ccc(F)c(F)c2)c(N)n1", "score": -0.6038916110992432, "best_so_far": 0.09763296693563461}
+{"call": 55917, "smiles": "C[C@@H](NC(=O)c1ccc(N)cc1O)c1ccc(F)c(F)c1", "score": -0.8755123019218445, "best_so_far": 0.09763296693563461}
+{"call": 55918, "smiles": "Cc1ccc(C(=O)N[C@H](C)c2ccc(F)c(F)c2)c(C)n1", "score": -0.7007820010185242, "best_so_far": 0.09763296693563461}
+{"call": 55919, "smiles": "C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccc(F)c(F)c1", "score": -0.5051304697990417, "best_so_far": 0.09763296693563461}
+{"call": 55920, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H](C)c1ccc(F)c(F)c1", "score": -0.7036046385765076, "best_so_far": 0.09763296693563461}
+{"call": 55921, "smiles": "Cc1cnc(C(=O)N[C@H](C)c2ccc(F)c(F)c2)c(N)c1", "score": -0.6318726539611816, "best_so_far": 0.09763296693563461}
+{"call": 55922, "smiles": "Cc1ccc(C(=O)N[C@H](C)c2ccc(F)c(F)c2)c(C)n1", "score": -0.6084926128387451, "best_so_far": 0.09763296693563461}
+{"call": 55923, "smiles": "C[C@@H](NC(=O)c1ccc(O)cc1O)c1ccc(F)c(F)c1", "score": -0.8704822063446045, "best_so_far": 0.09763296693563461}
+{"call": 55924, "smiles": "Cc1ccc(C(=O)N(C)Cc2ccc(Br)cc2F)cc1C", "score": -0.8024788498878479, "best_so_far": 0.09763296693563461}
+{"call": 55925, "smiles": "CN(Cc1ccc(F)cc1F)C(=O)c1ccc(I)c(Cl)c1", "score": -0.5825934410095215, "best_so_far": 0.09763296693563461}
+{"call": 55926, "smiles": "Cc1cc(CN(C)C(=O)c2ccc(N)cc2O)ccc1F", "score": -0.8867147564888, "best_so_far": 0.09763296693563461}
+{"call": 55927, "smiles": "Cc1ccc(CN(C)C(=O)c2ccc(F)cc2F)cc1Cl", "score": -0.6916132569313049, "best_so_far": 0.09763296693563461}
+{"call": 55928, "smiles": "Cc1ccc(-c2ccc(NCc3ccccc3)cc2)cc1F", "score": -1.2586133480072021, "best_so_far": 0.09763296693563461}
+{"call": 55929, "smiles": "Cc1ccc(NCc2ccc(Cl)cc2)c(C2CCCCC2)c1", "score": -1.0691817998886108, "best_so_far": 0.09763296693563461}
+{"call": 55930, "smiles": "Cc1occc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.8423466086387634, "best_so_far": 0.09763296693563461}
+{"call": 55931, "smiles": "Cc1cc(N)ccc1C(=O)N[C@H]1CCCN(c2ccccc2)C1", "score": -1.0396316051483154, "best_so_far": 0.09763296693563461}
+{"call": 55932, "smiles": "Cc1ccc(Br)c(NC(=O)N2CCCC[C@H]2c2ccccc2)c1", "score": -0.937005877494812, "best_so_far": 0.09763296693563461}
+{"call": 55933, "smiles": "O=C(Nc1ccc(F)cc1)[C@H](O)COc1ccc(O)cc1", "score": -1.5284947156906128, "best_so_far": 0.09763296693563461}
+{"call": 55934, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9171305894851685, "best_so_far": 0.09763296693563461}
+{"call": 55935, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3O)CC2)cc1", "score": -1.3012453317642212, "best_so_far": 0.09763296693563461}
+{"call": 55936, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1O", "score": -1.1610530614852905, "best_so_far": 0.09763296693563461}
+{"call": 55937, "smiles": "C[C@@H]1C[NH+](C)CCN1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.185191035270691, "best_so_far": 0.09763296693563461}
+{"call": 55938, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCCC[C@H]1c1ccccc1", "score": -0.8857966065406799, "best_so_far": 0.09763296693563461}
+{"call": 55939, "smiles": "Cc1c(F)cc(-c2ccccc2)cc1NCc1ccccc1", "score": -1.1394771337509155, "best_so_far": 0.09763296693563461}
+{"call": 55940, "smiles": "C[NH+]1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.3553484678268433, "best_so_far": 0.09763296693563461}
+{"call": 55941, "smiles": "Cc1cccnc1NC(=O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.800788402557373, "best_so_far": 0.09763296693563461}
+{"call": 55942, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0074729919433594, "best_so_far": 0.09763296693563461}
+{"call": 55943, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.2689138650894165, "best_so_far": 0.09763296693563461}
+{"call": 55944, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@@H]2c2ccc(F)cc2)c(Cl)c1", "score": -0.8088156580924988, "best_so_far": 0.09763296693563461}
+{"call": 55945, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0853952169418335, "best_so_far": 0.09763296693563461}
+{"call": 55946, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCCCC2)nc1", "score": -0.9291086196899414, "best_so_far": 0.09763296693563461}
+{"call": 55947, "smiles": "CC1CCN(c2ccc(OCc3ccc(I)cc3)cc2)CC1", "score": -1.0921063423156738, "best_so_far": 0.09763296693563461}
+{"call": 55948, "smiles": "Cc1cccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)c1", "score": -1.3557196855545044, "best_so_far": 0.09763296693563461}
+{"call": 55949, "smiles": "Fc1cccc(COC2CCN(c3cccc(Cl)c3)CC2)c1", "score": -1.1805529594421387, "best_so_far": 0.09763296693563461}
+{"call": 55950, "smiles": "O=C(c1ccc(Br)cc1)N1CCC(Nc2ncccc2Cl)CC1", "score": -0.6835896372795105, "best_so_far": 0.09763296693563461}
+{"call": 55951, "smiles": "Nc1cccc(C(=O)Nc2ccc(-c3ccccc3N)cc2)c1", "score": -1.071884036064148, "best_so_far": 0.09763296693563461}
+{"call": 55952, "smiles": "CC(C)CC(=O)NC1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.278970718383789, "best_so_far": 0.09763296693563461}
+{"call": 55953, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.1888924837112427, "best_so_far": 0.09763296693563461}
+{"call": 55954, "smiles": "CC(C)CCCCNC(=O)C1CCN(C(=O)C(C)(C)C)CC1", "score": -1.2001285552978516, "best_so_far": 0.09763296693563461}
+{"call": 55955, "smiles": "Cc1ccccc1CN1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.414567470550537, "best_so_far": 0.09763296693563461}
+{"call": 55956, "smiles": "C[C@@H](CC(=O)NC[C@@H]1CCC[NH+](C)C1)c1ccc(Br)cc1", "score": -1.2030638456344604, "best_so_far": 0.09763296693563461}
+{"call": 55957, "smiles": "C[C@@H]1CCCCN1c1ccc(C(=O)Nc2ccc(O)cc2)cc1", "score": -1.161694884300232, "best_so_far": 0.09763296693563461}
+{"call": 55958, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0766640901565552, "best_so_far": 0.09763296693563461}
+{"call": 55959, "smiles": "Cc1nc2ccc(C(=O)NC[C@@H]3CCC[NH+](C)C3)cc2s1", "score": -0.8743433952331543, "best_so_far": 0.09763296693563461}
+{"call": 55960, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1F", "score": -0.8813024163246155, "best_so_far": 0.09763296693563461}
+{"call": 55961, "smiles": "O=C(c1ccc(F)cc1O)N1CCC[C@H](Oc2ccccc2)C1", "score": -1.33124577999115, "best_so_far": 0.09763296693563461}
+{"call": 55962, "smiles": "Nc1ccccc1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1", "score": -1.0214154720306396, "best_so_far": 0.09763296693563461}
+{"call": 55963, "smiles": "Cc1cccc(C[C@@H]2CCCN(C(=O)c3ccccc3O)C2)c1", "score": -1.1833529472351074, "best_so_far": 0.09763296693563461}
+{"call": 55964, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3O)CC2)cc1", "score": -1.3012398481369019, "best_so_far": 0.09763296693563461}
+{"call": 55965, "smiles": "CC[C@H]([NH3+])CNC(=O)C(=O)N1CCC(c2ccccc2)CC1", "score": -1.2773293256759644, "best_so_far": 0.09763296693563461}
+{"call": 55966, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cc1", "score": -1.0446476936340332, "best_so_far": 0.09763296693563461}
+{"call": 55967, "smiles": "Nc1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9764754772186279, "best_so_far": 0.09763296693563461}
+{"call": 55968, "smiles": "O=C(NC[C@H](O)Cc1ccc(O)cc1)c1ccc(Cl)cc1", "score": -1.4251935482025146, "best_so_far": 0.09763296693563461}
+{"call": 55969, "smiles": "NS(=O)(=O)c1ccc(C[NH+]2CCN(c3ccc(Br)cc3)CC2)s1", "score": -1.0316405296325684, "best_so_far": 0.09763296693563461}
+{"call": 55970, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3647727966308594, "best_so_far": 0.09763296693563461}
+{"call": 55971, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.552693486213684, "best_so_far": 0.09763296693563461}
+{"call": 55972, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.02531099319458, "best_so_far": 0.09763296693563461}
+{"call": 55973, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2348147630691528, "best_so_far": 0.09763296693563461}
+{"call": 55974, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3537980318069458, "best_so_far": 0.09763296693563461}
+{"call": 55975, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "score": -1.0204694271087646, "best_so_far": 0.09763296693563461}
+{"call": 55976, "smiles": "Cc1cccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)c1", "score": -1.3721108436584473, "best_so_far": 0.09763296693563461}
+{"call": 55977, "smiles": "Oc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1F", "score": -1.2933675050735474, "best_so_far": 0.09763296693563461}
+{"call": 55978, "smiles": "Cc1cc(NCc2ccccc2-c2ccccc2)ccc1F", "score": -1.1888785362243652, "best_so_far": 0.09763296693563461}
+{"call": 55979, "smiles": "O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(O)cc1", "score": -1.0171499252319336, "best_so_far": 0.09763296693563461}
+{"call": 55980, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0178099870681763, "best_so_far": 0.09763296693563461}
+{"call": 55981, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.2588127851486206, "best_so_far": 0.09763296693563461}
+{"call": 55982, "smiles": "C[C@@H]1CN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC[C@@H]1c1ccccc1", "score": -0.7223567962646484, "best_so_far": 0.09763296693563461}
+{"call": 55983, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.023181676864624, "best_so_far": 0.09763296693563461}
+{"call": 55984, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.0612702369689941, "best_so_far": 0.09763296693563461}
+{"call": 55985, "smiles": "CCCC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1", "score": -1.4189924001693726, "best_so_far": 0.09763296693563461}
+{"call": 55986, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0009320974349976, "best_so_far": 0.09763296693563461}
+{"call": 55987, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8888786435127258, "best_so_far": 0.09763296693563461}
+{"call": 55988, "smiles": "Nc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.8795443177223206, "best_so_far": 0.09763296693563461}
+{"call": 55989, "smiles": "O=C(NCC(O)=NCCC1CCCCC1)c1ccc(O)cc1", "score": -1.5164735317230225, "best_so_far": 0.09763296693563461}
+{"call": 55990, "smiles": "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(O)cc1F", "score": -0.978385329246521, "best_so_far": 0.09763296693563461}
+{"call": 55991, "smiles": "O=C(N[C@@H]1CC[NH+](C2CCCCC2)C1)c1cc2ccccc2s1", "score": -0.9344847798347473, "best_so_far": 0.09763296693563461}
+{"call": 55992, "smiles": "C[C@H]1CN(C(=O)c2ccc3oc(=O)[nH]c3c2)CCN1c1ccccc1", "score": -0.810971200466156, "best_so_far": 0.09763296693563461}
+{"call": 55993, "smiles": "O=C(C1CC[S+]([O-])CC1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.3864678144454956, "best_so_far": 0.09763296693563461}
+{"call": 55994, "smiles": "C[C@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CC[C@@H]1c1ccccc1", "score": -0.45412498712539673, "best_so_far": 0.09763296693563461}
+{"call": 55995, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "score": -1.1090342998504639, "best_so_far": 0.09763296693563461}
+{"call": 55996, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(C)c1", "score": -0.9922594428062439, "best_so_far": 0.09763296693563461}
+{"call": 55997, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1Cl", "score": -0.8870981335639954, "best_so_far": 0.09763296693563461}
+{"call": 55998, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(N3CCCCC3)cc2)c1", "score": -1.089896321296692, "best_so_far": 0.09763296693563461}
+{"call": 55999, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(O)nc1O", "score": -1.0130175352096558, "best_so_far": 0.09763296693563461}
+{"call": 56000, "smiles": "Cc1ncccc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.898734986782074, "best_so_far": 0.09763296693563461}
+{"call": 56001, "smiles": "Cc1ccc(C(=O)NC2CCCN(c3ccccc3Cl)C2)cn1", "score": -0.8596526384353638, "best_so_far": 0.09763296693563461}
+{"call": 56002, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -1.0617164373397827, "best_so_far": 0.09763296693563461}
+{"call": 56003, "smiles": "Cc1cccnc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9225156307220459, "best_so_far": 0.09763296693563461}
+{"call": 56004, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]([NH3+])C(C)(C)C)CC2)cc1", "score": -0.8990960121154785, "best_so_far": 0.09763296693563461}
+{"call": 56005, "smiles": "CC(C)(C)[C@@H]([NH3+])C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.7705842852592468, "best_so_far": 0.09763296693563461}
+{"call": 56006, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(F)(F)F", "score": -0.6988788843154907, "best_so_far": 0.09763296693563461}
+{"call": 56007, "smiles": "Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1", "score": -1.163092851638794, "best_so_far": 0.09763296693563461}
+{"call": 56008, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)cc1", "score": -0.7401264905929565, "best_so_far": 0.09763296693563461}
+{"call": 56009, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@H]1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.8674875497817993, "best_so_far": 0.09763296693563461}
+{"call": 56010, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(N2CCCCC2)cc1", "score": -0.7993913292884827, "best_so_far": 0.09763296693563461}
+{"call": 56011, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -0.968075692653656, "best_so_far": 0.09763296693563461}
+{"call": 56012, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0222243070602417, "best_so_far": 0.09763296693563461}
+{"call": 56013, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0838861465454102, "best_so_far": 0.09763296693563461}
+{"call": 56014, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9774826169013977, "best_so_far": 0.09763296693563461}
+{"call": 56015, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9690372347831726, "best_so_far": 0.09763296693563461}
+{"call": 56016, "smiles": "O=C(Nc1ccc(F)cc1O)c1ccc(N2CCCCC2)nc1", "score": -1.0568296909332275, "best_so_far": 0.09763296693563461}
+{"call": 56017, "smiles": "O=C(Nc1ccc(Br)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.6971767544746399, "best_so_far": 0.09763296693563461}
+{"call": 56018, "smiles": "Nc1ccc(F)cc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.0318704843521118, "best_so_far": 0.09763296693563461}
+{"call": 56019, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)nc1", "score": -0.6442803740501404, "best_so_far": 0.09763296693563461}
+{"call": 56020, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0982787609100342, "best_so_far": 0.09763296693563461}
+{"call": 56021, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.1696488857269287, "best_so_far": 0.09763296693563461}
+{"call": 56022, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1Cl", "score": -0.9689141511917114, "best_so_far": 0.09763296693563461}
+{"call": 56023, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1", "score": -0.9928696751594543, "best_so_far": 0.09763296693563461}
+{"call": 56024, "smiles": "C[C@@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CCN1c1ccccc1", "score": -0.4317950904369354, "best_so_far": 0.09763296693563461}
+{"call": 56025, "smiles": "C[C@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CC[C@@H]1c1ccccc1", "score": -0.3864627480506897, "best_so_far": 0.09763296693563461}
+{"call": 56026, "smiles": "C[C@@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CCN1c1ccccc1", "score": -0.4298078119754791, "best_so_far": 0.09763296693563461}
+{"call": 56027, "smiles": "C[C@@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CCN1c1ccccc1", "score": -0.41945382952690125, "best_so_far": 0.09763296693563461}
+{"call": 56028, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.7874701619148254, "best_so_far": 0.09763296693563461}
+{"call": 56029, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.7187045812606812, "best_so_far": 0.09763296693563461}
+{"call": 56030, "smiles": "O=C(Nc1c(F)cccc1F)c1ccc(N2CCCCC2)nc1", "score": -0.8665509819984436, "best_so_far": 0.09763296693563461}
+{"call": 56031, "smiles": "O=C(Nc1ccc(O)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.9735363125801086, "best_so_far": 0.09763296693563461}
+{"call": 56032, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)nc1", "score": -0.6482917666435242, "best_so_far": 0.09763296693563461}
+{"call": 56033, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(O)c1", "score": -1.0468240976333618, "best_so_far": 0.09763296693563461}
+{"call": 56034, "smiles": "O=C(Nc1ccc(F)cc1Br)c1ccc(N2CCCCC2)cc1", "score": -0.9269670844078064, "best_so_far": 0.09763296693563461}
+{"call": 56035, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(F)c1", "score": -1.0239511728286743, "best_so_far": 0.09763296693563461}
+{"call": 56036, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@H]2Cc3ccccc32)CC1", "score": -0.6858454346656799, "best_so_far": 0.09763296693563461}
+{"call": 56037, "smiles": "O=C(c1ccc(Br)cc1)N1CCNCC1", "score": -1.5811172723770142, "best_so_far": 0.09763296693563461}
+{"call": 56038, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@@H](F)C(C)(C)C)CC2)cc1", "score": -0.8442019820213318, "best_so_far": 0.09763296693563461}
+{"call": 56039, "smiles": "Nc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7346675395965576, "best_so_far": 0.09763296693563461}
+{"call": 56040, "smiles": "Cc1ccc(Cl)cc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -0.9510956406593323, "best_so_far": 0.09763296693563461}
+{"call": 56041, "smiles": "Cc1ccc(Cl)c(NC(=O)c2ccc(N3CCCCC3)cc2)c1", "score": -0.9497363567352295, "best_so_far": 0.09763296693563461}
+{"call": 56042, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.0912779569625854, "best_so_far": 0.09763296693563461}
+{"call": 56043, "smiles": "O=C(Nc1cc(Cl)ccc1F)c1ccc(N2CCCCC2)cc1", "score": -0.8152655959129333, "best_so_far": 0.09763296693563461}
+{"call": 56044, "smiles": "O=C(c1ccc(Cl)cc1)N1CCNCC1", "score": -1.6347488164901733, "best_so_far": 0.09763296693563461}
+{"call": 56045, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.6737449169158936, "best_so_far": 0.09763296693563461}
+{"call": 56046, "smiles": "CC(C)(C)[C@H]([NH3+])C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.831246554851532, "best_so_far": 0.09763296693563461}
+{"call": 56047, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.6756471395492554, "best_so_far": 0.09763296693563461}
+{"call": 56048, "smiles": "Cc1c(Br)cccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -0.9176502227783203, "best_so_far": 0.09763296693563461}
+{"call": 56049, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)cc1", "score": -0.7463474869728088, "best_so_far": 0.09763296693563461}
+{"call": 56050, "smiles": "O=C(Nc1cc(Cl)ccc1O)c1ccc(N2CCCCC2)cc1", "score": -1.0787453651428223, "best_so_far": 0.09763296693563461}
+{"call": 56051, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(F)c1", "score": -1.1310099363327026, "best_so_far": 0.09763296693563461}
+{"call": 56052, "smiles": "Cc1ccc2ccc(C(=O)N3CC[C@@H](c4ccccc4)[C@H](C)C3)cc2n1", "score": -0.5614234805107117, "best_so_far": 0.09763296693563461}
+{"call": 56053, "smiles": "Cc1cnc2ccc(C(=O)N3CC[C@@H](c4ccccc4)[C@H](C)C3)cc2c1", "score": -0.5847467184066772, "best_so_far": 0.09763296693563461}
+{"call": 56054, "smiles": "C[C@@H]1CN(C(=O)c2ccc3ccc(F)cc3n2)CC[C@@H]1c1ccccc1", "score": -0.4960430860519409, "best_so_far": 0.09763296693563461}
+{"call": 56055, "smiles": "C[C@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CC[C@H]1c1ccccc1", "score": -0.40015915036201477, "best_so_far": 0.09763296693563461}
+{"call": 56056, "smiles": "O=C(Nc1ccc2scnc2c1)N1CC[C@@H](c2ccccc2)C1", "score": -1.0138388872146606, "best_so_far": 0.09763296693563461}
+{"call": 56057, "smiles": "Cc1ccc(NCc2ccc(F)cc2)c(-c2ccccc2)c1", "score": -1.2342455387115479, "best_so_far": 0.09763296693563461}
+{"call": 56058, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCCC[C@H]1c1ccc(O)cc1", "score": -1.170148253440857, "best_so_far": 0.09763296693563461}
+{"call": 56059, "smiles": "O=C(N[C@H](C(=O)[O-])C1CCCCC1)c1ccc(O)cc1", "score": -1.4461737871170044, "best_so_far": 0.09763296693563461}
+{"call": 56060, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1439871788024902, "best_so_far": 0.09763296693563461}
+{"call": 56061, "smiles": "Cc1ncc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)s1", "score": -0.9007554054260254, "best_so_far": 0.09763296693563461}
+{"call": 56062, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1cccc(I)c1", "score": -1.1932909488677979, "best_so_far": 0.09763296693563461}
+{"call": 56063, "smiles": "O=C(NC1CCCC1)N1CCC(c2n[nH]c3ccccc23)CC1", "score": -0.9180041551589966, "best_so_far": 0.09763296693563461}
+{"call": 56064, "smiles": "CC[C@@H](C)C(=O)NC1CC[NH+](C[C@@H]2CCC[NH+](C)C2)CC1", "score": -1.341159462928772, "best_so_far": 0.09763296693563461}
+{"call": 56065, "smiles": "Fc1ccc(CN2CC[NH+](CC3CCOCC3)CC2)cc1Cl", "score": -1.0746638774871826, "best_so_far": 0.09763296693563461}
+{"call": 56066, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -1.0049043893814087, "best_so_far": 0.09763296693563461}
+{"call": 56067, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.0149065256118774, "best_so_far": 0.09763296693563461}
+{"call": 56068, "smiles": "Cc1noc(-c2ccc(C(=O)N3CCC[C@@H](C4CC[NH2+]CC4)C3)cc2)n1", "score": -0.7758219242095947, "best_so_far": 0.09763296693563461}
+{"call": 56069, "smiles": "C[C@@H](c1ccc(Cl)cc1)[NH+]1CCN(C(=O)c2ccccc2)CC1", "score": -1.0313785076141357, "best_so_far": 0.09763296693563461}
+{"call": 56070, "smiles": "Cc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1", "score": -1.4748197793960571, "best_so_far": 0.09763296693563461}
+{"call": 56071, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.3072829246520996, "best_so_far": 0.09763296693563461}
+{"call": 56072, "smiles": "Clc1ccc(CNc2ccc(N3CCOCC3)nc2)cc1Br", "score": -0.9275883436203003, "best_so_far": 0.09763296693563461}
+{"call": 56073, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.211475133895874, "best_so_far": 0.09763296693563461}
+{"call": 56074, "smiles": "CC[NH+]1CCC(C(=O)N[C@H]2CCC[C@H](C3CCCCC3)C2)CC1", "score": -1.1439836025238037, "best_so_far": 0.09763296693563461}
+{"call": 56075, "smiles": "C[C@@H]1CCCN(C(=O)NC[C@@H]2COC3(CCOCC3)C2)C1", "score": -1.5747236013412476, "best_so_far": 0.09763296693563461}
+{"call": 56076, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3C)C2)cn1", "score": -1.100545883178711, "best_so_far": 0.09763296693563461}
+{"call": 56077, "smiles": "C[NH+]1CCN(c2ccc(C(=O)N3CCc4cc(F)ccc4C3)cc2)CC1", "score": -0.6728954911231995, "best_so_far": 0.09763296693563461}
+{"call": 56078, "smiles": "C[C@@H]1CN(c2ccc(CNc3ccccc3)cn2)C[C@H](C)O1", "score": -1.4201596975326538, "best_so_far": 0.09763296693563461}
+{"call": 56079, "smiles": "COc1cccc(CS(=O)(=O)Nc2cccc(C)c2)c1", "score": -1.5801656246185303, "best_so_far": 0.09763296693563461}
+{"call": 56080, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(Br)cc3)oc2c1", "score": -1.0872559547424316, "best_so_far": 0.09763296693563461}
+{"call": 56081, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45696842670440674, "best_so_far": 0.09763296693563461}
+{"call": 56082, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0796473026275635, "best_so_far": 0.09763296693563461}
+{"call": 56083, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1368763446807861, "best_so_far": 0.09763296693563461}
+{"call": 56084, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(F)ccc2F)CC1", "score": -0.6624689698219299, "best_so_far": 0.09763296693563461}
+{"call": 56085, "smiles": "CC1CCCCCCN(C(=O)C(=O)NCc2ccccc2)C1", "score": -1.520887017250061, "best_so_far": 0.09763296693563461}
+{"call": 56086, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1078757047653198, "best_so_far": 0.09763296693563461}
+{"call": 56087, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -1.0390909910202026, "best_so_far": 0.09763296693563461}
+{"call": 56088, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0661944150924683, "best_so_far": 0.09763296693563461}
+{"call": 56089, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0338762998580933, "best_so_far": 0.09763296693563461}
+{"call": 56090, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1014394760131836, "best_so_far": 0.09763296693563461}
+{"call": 56091, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0208340883255005, "best_so_far": 0.09763296693563461}
+{"call": 56092, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.2684345245361328, "best_so_far": 0.09763296693563461}
+{"call": 56093, "smiles": "CC(C)N1CCN(C(=O)c2ccccc2N2CCOCC2)CC1", "score": -1.0642750263214111, "best_so_far": 0.09763296693563461}
+{"call": 56094, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.66431725025177, "best_so_far": 0.09763296693563461}
+{"call": 56095, "smiles": "O=C(c1ccc(Br)cc1)N1CCC(Cc2ccccc2F)CC1", "score": -0.9094782471656799, "best_so_far": 0.09763296693563461}
+{"call": 56096, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2380036115646362, "best_so_far": 0.09763296693563461}
+{"call": 56097, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3Cl)cn2)CC1", "score": -0.7320353984832764, "best_so_far": 0.09763296693563461}
+{"call": 56098, "smiles": "C[NH+]1CCN(C(=O)c2ccc(OCC(C)(C)O)cc2)CC1", "score": -1.5394625663757324, "best_so_far": 0.09763296693563461}
+{"call": 56099, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3F)cc2)CC1", "score": -0.9049816131591797, "best_so_far": 0.09763296693563461}
+{"call": 56100, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCCC[C@H]3O)CC2)cc1", "score": -1.1997933387756348, "best_so_far": 0.09763296693563461}
+{"call": 56101, "smiles": "O=C(NC[C@H](O)Cc1cccc(Br)c1)c1ccc(F)cc1", "score": -1.2712056636810303, "best_so_far": 0.09763296693563461}
+{"call": 56102, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.1865828037261963, "best_so_far": 0.09763296693563461}
+{"call": 56103, "smiles": "O=C(Nc1ccn(-c2ccc(F)cc2)n1)c1ccc(Cl)s1", "score": -0.8811313509941101, "best_so_far": 0.09763296693563461}
+{"call": 56104, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.3029425144195557, "best_so_far": 0.09763296693563461}
+{"call": 56105, "smiles": "Brc1ccccc1-c1noc(-c2ccc(Cn3cccn3)cc2)n1", "score": -0.8463197946548462, "best_so_far": 0.09763296693563461}
+{"call": 56106, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)no1", "score": -1.2291733026504517, "best_so_far": 0.09763296693563461}
+{"call": 56107, "smiles": "O=C(NC1CC[S+]([O-])CC1)c1ccc(N2CCCCC2)cc1", "score": -1.2791727781295776, "best_so_far": 0.09763296693563461}
+{"call": 56108, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2124933004379272, "best_so_far": 0.09763296693563461}
+{"call": 56109, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0867586135864258, "best_so_far": 0.09763296693563461}
+{"call": 56110, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "score": -0.8869341015815735, "best_so_far": 0.09763296693563461}
+{"call": 56111, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -1.0404369831085205, "best_so_far": 0.09763296693563461}
+{"call": 56112, "smiles": "CC(C)[C@H](C)C(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.3904709815979004, "best_so_far": 0.09763296693563461}
+{"call": 56113, "smiles": "Cc1ccc(NCc2cccc(N3CCCCC3)c2)cc1N", "score": -1.2108688354492188, "best_so_far": 0.09763296693563461}
+{"call": 56114, "smiles": "Oc1ccc(CNC2(c3ccc(F)cc3)CCCCC2)cc1", "score": -1.4578402042388916, "best_so_far": 0.09763296693563461}
+{"call": 56115, "smiles": "Cc1cc(NCc2ccc(N3CCOCC3)nc2)ccc1F", "score": -1.1617166996002197, "best_so_far": 0.09763296693563461}
+{"call": 56116, "smiles": "Cc1ccc(Br)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1", "score": -0.999902606010437, "best_so_far": 0.09763296693563461}
+{"call": 56117, "smiles": "CN1CCN(c2ccc(COc3ccc(F)cc3)cc2)CC1", "score": -1.3266977071762085, "best_so_far": 0.09763296693563461}
+{"call": 56118, "smiles": "C[C@H]1CCC[C@@H](NC(=O)c2ccc(-c3ccccc3Cl)cc2)C1", "score": -0.9526224136352539, "best_so_far": 0.09763296693563461}
+{"call": 56119, "smiles": "C[C@H](CNC(=O)Cc1ccc(Br)cc1)C[NH+]1CCOCC1", "score": -1.4693374633789062, "best_so_far": 0.09763296693563461}
+{"call": 56120, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4C)CC3)cc2[nH]1", "score": -0.2605421245098114, "best_so_far": 0.09763296693563461}
+{"call": 56121, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.351749986410141, "best_so_far": 0.09763296693563461}
+{"call": 56122, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2[nH]1", "score": -0.1973794847726822, "best_so_far": 0.09763296693563461}
+{"call": 56123, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2[nH]1", "score": -0.3027215003967285, "best_so_far": 0.09763296693563461}
+{"call": 56124, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccncc3F)cc2)CC1", "score": -0.9373737573623657, "best_so_far": 0.09763296693563461}
+{"call": 56125, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2713106870651245, "best_so_far": 0.09763296693563461}
+{"call": 56126, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.271301031112671, "best_so_far": 0.09763296693563461}
+{"call": 56127, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3Cl)cc2)CC1", "score": -0.8404890298843384, "best_so_far": 0.09763296693563461}
+{"call": 56128, "smiles": "Oc1cccnc1-c1nc(Cc2ccc(-c3nn[n-]n3)cc2)no1", "score": -0.7219667434692383, "best_so_far": 0.09763296693563461}
+{"call": 56129, "smiles": "O=C1CCCN1Cc1ccc(-c2noc(-c3cccs3)n2)cc1", "score": -1.0407764911651611, "best_so_far": 0.09763296693563461}
+{"call": 56130, "smiles": "Cc1nnc(SCC(=O)c2ccc(-c3nn[n-]n3)cc2)s1", "score": -0.7038393020629883, "best_so_far": 0.09763296693563461}
+{"call": 56131, "smiles": "Cc1nc(C2C[NH+](Cc3ccc(-c4nn[n-]n4)cc3)C2)no1", "score": -0.9808615446090698, "best_so_far": 0.09763296693563461}
+{"call": 56132, "smiles": "O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9655430316925049, "best_so_far": 0.09763296693563461}
+{"call": 56133, "smiles": "O=C(NC1CCCN(c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -0.9852374196052551, "best_so_far": 0.09763296693563461}
+{"call": 56134, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)o1", "score": -0.8973649740219116, "best_so_far": 0.09763296693563461}
+{"call": 56135, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "score": -1.0002529621124268, "best_so_far": 0.09763296693563461}
+{"call": 56136, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "score": -0.9598398804664612, "best_so_far": 0.09763296693563461}
+{"call": 56137, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(S)c1", "score": -1.0988688468933105, "best_so_far": 0.09763296693563461}
+{"call": 56138, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.871849536895752, "best_so_far": 0.09763296693563461}
+{"call": 56139, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.2434953451156616, "best_so_far": 0.09763296693563461}
+{"call": 56140, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.1648727655410767, "best_so_far": 0.09763296693563461}
+{"call": 56141, "smiles": "Cc1cccnc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1146100759506226, "best_so_far": 0.09763296693563461}
+{"call": 56142, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3F)cc2)CC1", "score": -1.055043339729309, "best_so_far": 0.09763296693563461}
+{"call": 56143, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3N)cc2)CC1", "score": -0.9954500198364258, "best_so_far": 0.09763296693563461}
+{"call": 56144, "smiles": "O=C(c1ccc(=O)[nH]n1)N1CCC(Cc2ccccc2)CC1", "score": -1.2869919538497925, "best_so_far": 0.09763296693563461}
+{"call": 56145, "smiles": "O=C(c1cccnc1)N1CCC(Cc2ccc(F)cc2F)CC1", "score": -0.8979899883270264, "best_so_far": 0.09763296693563461}
+{"call": 56146, "smiles": "O=C(c1cncc(Br)c1)N1CCC(Cc2ccccc2F)CC1", "score": -0.8099156022071838, "best_so_far": 0.09763296693563461}
+{"call": 56147, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(C[NH+]2CCOCC2)CC1", "score": -0.958064615726471, "best_so_far": 0.09763296693563461}
+{"call": 56148, "smiles": "Cc1noc(-c2ccc(C(=O)N[C@H]3CC[C@H](C)C3)cc2)n1", "score": -1.0917402505874634, "best_so_far": 0.09763296693563461}
+{"call": 56149, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)c2ccc(N3CCCC3=O)cc2)C1", "score": -1.144113540649414, "best_so_far": 0.09763296693563461}
+{"call": 56150, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCOCC2)cc1", "score": -0.9636223316192627, "best_so_far": 0.09763296693563461}
+{"call": 56151, "smiles": "C[NH+]1CCC[C@@H](NC(=O)c2ccc(-c3ccccc3F)cc2)C1", "score": -1.132055640220642, "best_so_far": 0.09763296693563461}
+{"call": 56152, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2[nH]1", "score": -0.30932849645614624, "best_so_far": 0.09763296693563461}
+{"call": 56153, "smiles": "O=C(c1ccc2nc(O)sc2c1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.25176510214805603, "best_so_far": 0.09763296693563461}
+{"call": 56154, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2[nH]1", "score": -0.20952358841896057, "best_so_far": 0.09763296693563461}
+{"call": 56155, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2o1", "score": -0.36319422721862793, "best_so_far": 0.09763296693563461}
+{"call": 56156, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.35920387506484985, "best_so_far": 0.09763296693563461}
+{"call": 56157, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c(C)c1", "score": -0.7216538786888123, "best_so_far": 0.09763296693563461}
+{"call": 56158, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)sc4c3)CC2)c(C)c1", "score": -0.26180800795555115, "best_so_far": 0.09763296693563461}
+{"call": 56159, "smiles": "Cc1cc(F)ccc1N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1", "score": -0.6585082411766052, "best_so_far": 0.09763296693563461}
+{"call": 56160, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2[nH]1", "score": -0.20650552213191986, "best_so_far": 0.09763296693563461}
+{"call": 56161, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2o1", "score": -0.3614917993545532, "best_so_far": 0.09763296693563461}
+{"call": 56162, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2s1", "score": -0.11558894068002701, "best_so_far": 0.09763296693563461}
+{"call": 56163, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2s1", "score": -0.12531131505966187, "best_so_far": 0.09763296693563461}
+{"call": 56164, "smiles": "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)cc2[nH]1", "score": -0.19736666977405548, "best_so_far": 0.09763296693563461}
+{"call": 56165, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.583829939365387, "best_so_far": 0.09763296693563461}
+{"call": 56166, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.7606903910636902, "best_so_far": 0.09763296693563461}
+{"call": 56167, "smiles": "Cc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4F)CC3)ccc2[nH]1", "score": -0.19829727709293365, "best_so_far": 0.09763296693563461}
+{"call": 56168, "smiles": "N=C(O)CSc1nc(-c2ccc(-c3nn[n-]n3)cc2)no1", "score": -1.0784406661987305, "best_so_far": 0.09763296693563461}
+{"call": 56169, "smiles": "CC(C)(O)CSc1nnc(-c2ccc(-c3nn[n-]n3)cc2)o1", "score": -0.9477666616439819, "best_so_far": 0.09763296693563461}
+{"call": 56170, "smiles": "CC(C)(O)CSc1nc(-c2ccc(-c3nn[n-]n3)cc2)n[nH]1", "score": -0.7774951457977295, "best_so_far": 0.09763296693563461}
+{"call": 56171, "smiles": "CC(C)(O)CSc1nc(-c2ccc(-c3nn[n-]n3)cc2)n[nH]1", "score": -0.773785412311554, "best_so_far": 0.09763296693563461}
+{"call": 56172, "smiles": "C[C@@H]1CCCC[NH+]1Cc1nc(-c2ccc(-c3nn[n-]n3)cc2)no1", "score": -0.6882185935974121, "best_so_far": 0.09763296693563461}
+{"call": 56173, "smiles": "CC1CC[NH+](Cc2nc(-c3ccc(-c4nn[n-]n4)cc3)no2)CC1", "score": -0.7368010878562927, "best_so_far": 0.09763296693563461}
+{"call": 56174, "smiles": "Clc1ccc(-c2nc(Cc3ccc(-c4nn[n-]n4)cc3)no2)nc1", "score": -0.6833289265632629, "best_so_far": 0.09763296693563461}
+{"call": 56175, "smiles": "C[C@H]1CCCC[NH+]1Cc1nc(-c2ccc(-c3nn[n-]n3)cc2)no1", "score": -0.7383967041969299, "best_so_far": 0.09763296693563461}
+{"call": 56176, "smiles": "Cc1cccc(C(=O)N2CCC(Cc3ccccc3Cl)CC2)c1", "score": -1.0901890993118286, "best_so_far": 0.09763296693563461}
+{"call": 56177, "smiles": "O=C(c1cccc(F)c1)N1CCC(Cc2ccccc2F)CC1", "score": -0.9865401387214661, "best_so_far": 0.09763296693563461}
+{"call": 56178, "smiles": "Cc1cncc(C(=O)N2CCC(Cc3ccccc3Cl)CC2)c1", "score": -0.902292788028717, "best_so_far": 0.09763296693563461}
+{"call": 56179, "smiles": "Cc1cccc(C(=O)N2CCC(Cc3ccccc3Cl)CC2)c1", "score": -0.984300971031189, "best_so_far": 0.09763296693563461}
+{"call": 56180, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3F)cc2)CC1", "score": -0.9075507521629333, "best_so_far": 0.09763296693563461}
+{"call": 56181, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3F)cc2)CC1", "score": -0.9108350872993469, "best_so_far": 0.09763296693563461}
+{"call": 56182, "smiles": "Cc1cccnc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.110603928565979, "best_so_far": 0.09763296693563461}
+{"call": 56183, "smiles": "Cc1cccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0098481178283691, "best_so_far": 0.09763296693563461}
+{"call": 56184, "smiles": "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.2470952272415161, "best_so_far": 0.09763296693563461}
+{"call": 56185, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3Cl)CC2)cc1", "score": -1.073938012123108, "best_so_far": 0.09763296693563461}
+{"call": 56186, "smiles": "CS(=O)(=O)CCNC(=O)c1cccc(N2CCOCC2)c1", "score": -1.5486277341842651, "best_so_far": 0.09763296693563461}
+{"call": 56187, "smiles": "Clc1ccc(N2CCC([NH2+]Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0092265605926514, "best_so_far": 0.09763296693563461}
+{"call": 56188, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1238207817077637, "best_so_far": 0.09763296693563461}
+{"call": 56189, "smiles": "COc1ccccc1CC(=O)N1CCN(c2ccccc2)CC1", "score": -1.3573639392852783, "best_so_far": 0.09763296693563461}
+{"call": 56190, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8272168040275574, "best_so_far": 0.09763296693563461}
+{"call": 56191, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8967389464378357, "best_so_far": 0.09763296693563461}
+{"call": 56192, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CC(O)=Nc2ccc(Cl)s2)CC1", "score": -0.7467735409736633, "best_so_far": 0.09763296693563461}
+{"call": 56193, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)oc3c2)cc1", "score": -1.1615983247756958, "best_so_far": 0.09763296693563461}
+{"call": 56194, "smiles": "Cc1c(-c2cccc(Cl)c2)cc(C(=O)N2CCN(C)CC2)nc1O", "score": -0.4567703604698181, "best_so_far": 0.09763296693563461}
+{"call": 56195, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2531709671020508, "best_so_far": 0.09763296693563461}
+{"call": 56196, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.0750746726989746, "best_so_far": 0.09763296693563461}
+{"call": 56197, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.6734788417816162, "best_so_far": 0.09763296693563461}
+{"call": 56198, "smiles": "C[C@@H]1C[C@H](NC(=O)NCc2ccccc2)CCO1", "score": -1.6935275793075562, "best_so_far": 0.09763296693563461}
+{"call": 56199, "smiles": "O=C(C[NH+]1CCCCC1)NC[C@H](O)Cc1ccc(Br)cc1", "score": -1.5151273012161255, "best_so_far": 0.09763296693563461}
+{"call": 56200, "smiles": "O=C(Cc1ccccc1Br)NC1CCN(c2ccccc2)CC1", "score": -1.1748989820480347, "best_so_far": 0.09763296693563461}
+{"call": 56201, "smiles": "O=C(Nc1ccc(N2CCCC2)nc1)c1cc2ccccc2o1", "score": -1.1349810361862183, "best_so_far": 0.09763296693563461}
+{"call": 56202, "smiles": "Cc1ccc(C(=O)NCC(=O)N2CCC[C@H](C)C2)cc1", "score": -1.3647208213806152, "best_so_far": 0.09763296693563461}
+{"call": 56203, "smiles": "Cc1ccc([C@H]2CCCCN2C(=O)Nc2ccccc2F)cc1", "score": -1.1376181840896606, "best_so_far": 0.09763296693563461}
+{"call": 56204, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.1924803256988525, "best_so_far": 0.09763296693563461}
+{"call": 56205, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.299796223640442, "best_so_far": 0.09763296693563461}
+{"call": 56206, "smiles": "Cc1ccc([C@H]2OCCC[C@H]2NC(=O)c2ccccc2Cl)cc1", "score": -1.0376719236373901, "best_so_far": 0.09763296693563461}
+{"call": 56207, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.16819429397583, "best_so_far": 0.09763296693563461}
+{"call": 56208, "smiles": "O=C([C@H]1CCCCO1)N1CCC[C@H](Cc2ccc(F)cc2Cl)C1", "score": -1.0322552919387817, "best_so_far": 0.09763296693563461}
+{"call": 56209, "smiles": "CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.1863586902618408, "best_so_far": 0.09763296693563461}
+{"call": 56210, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n[nH]1", "score": -0.8411662578582764, "best_so_far": 0.09763296693563461}
+{"call": 56211, "smiles": "O=C(NCc1ccc(F)cc1)C(=O)c1ccc(F)cc1", "score": -1.3260982036590576, "best_so_far": 0.09763296693563461}
+{"call": 56212, "smiles": "Cc1cc(N2CC[C@@H](NC(=O)c3ccc(Br)cc3)C2)no1", "score": -1.0436866283416748, "best_so_far": 0.09763296693563461}
+{"call": 56213, "smiles": "O=C(CNC(=O)c1ccc(O)cc1)c1ccc(Cl)cc1", "score": -1.351828932762146, "best_so_far": 0.09763296693563461}
+{"call": 56214, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "score": -1.364967942237854, "best_so_far": 0.09763296693563461}
+{"call": 56215, "smiles": "COc1ccc(C[NH+]2CCn3nc(-c4ccccc4)nc3C2)cc1", "score": -1.0481587648391724, "best_so_far": 0.09763296693563461}
+{"call": 56216, "smiles": "CC(C)(C)c1ccc(C(=O)N2CCN(C3CC3)CC2)cc1", "score": -1.1703025102615356, "best_so_far": 0.09763296693563461}
+{"call": 56217, "smiles": "O=C([O-])C1CCN(C(=O)c2csc(C3CCOCC3)n2)CC1", "score": -0.9716864824295044, "best_so_far": 0.09763296693563461}
+{"call": 56218, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1", "score": -1.1816364526748657, "best_so_far": 0.09763296693563461}
+{"call": 56219, "smiles": "C[C@@H]1CCCN(C(=O)NC2CC[NH+](C3CCOCC3)CC2)[C@@H]1C", "score": -1.0087649822235107, "best_so_far": 0.09763296693563461}
+{"call": 56220, "smiles": "Cc1ccc(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1", "score": -1.4822797775268555, "best_so_far": 0.09763296693563461}
+{"call": 56221, "smiles": "OC(CN1CCN(c2ccc(F)cc2F)CC1)=NCc1ccc(F)cc1", "score": -0.8176006078720093, "best_so_far": 0.09763296693563461}
+{"call": 56222, "smiles": "Cc1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.4478347301483154, "best_so_far": 0.09763296693563461}
+{"call": 56223, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.4940740168094635, "best_so_far": 0.09763296693563461}
+{"call": 56224, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.9738307595252991, "best_so_far": 0.09763296693563461}
+{"call": 56225, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1", "score": -0.9555591940879822, "best_so_far": 0.09763296693563461}
+{"call": 56226, "smiles": "O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccc2nc[nH]c2c1", "score": -0.9988558292388916, "best_so_far": 0.09763296693563461}
+{"call": 56227, "smiles": "O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -0.9667448401451111, "best_so_far": 0.09763296693563461}
+{"call": 56228, "smiles": "Cc1ccc(CC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.5026249885559082, "best_so_far": 0.09763296693563461}
+{"call": 56229, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2449090480804443, "best_so_far": 0.09763296693563461}
+{"call": 56230, "smiles": "Brc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2373987436294556, "best_so_far": 0.09763296693563461}
+{"call": 56231, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2000398635864258, "best_so_far": 0.09763296693563461}
+{"call": 56232, "smiles": "Cn1ncc(NCc2ccccc2Cl)c1-c1ccc(F)cc1", "score": -0.7681741714477539, "best_so_far": 0.09763296693563461}
+{"call": 56233, "smiles": "Cn1cc(CNc2ccccc2Cl)c(-c2ccc(F)cc2)n1", "score": -0.9055970311164856, "best_so_far": 0.09763296693563461}
+{"call": 56234, "smiles": "Cc1ccccc1NC(=O)CCC(=O)Nc1ccc(F)cc1", "score": -1.4257310628890991, "best_so_far": 0.09763296693563461}
+{"call": 56235, "smiles": "O=C(NC1CCN(c2ccccc2O)CC1)c1ccc(Cl)cc1", "score": -1.0074164867401123, "best_so_far": 0.09763296693563461}
+{"call": 56236, "smiles": "Cc1cncc(CNC(=O)C[C@@H](C)c2ccc(Cl)cc2)c1", "score": -1.3222835063934326, "best_so_far": 0.09763296693563461}
+{"call": 56237, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.086362600326538, "best_so_far": 0.09763296693563461}
+{"call": 56238, "smiles": "CCc1ccc(CNC(=O)c2ccn(C)c2)cc1", "score": -1.611368179321289, "best_so_far": 0.09763296693563461}
+{"call": 56239, "smiles": "O=C(COc1ccc(Cl)cc1)N[C@H]1C[C@H]1C1CCOCC1", "score": -1.4345728158950806, "best_so_far": 0.09763296693563461}
+{"call": 56240, "smiles": "Clc1ccc(NCC2CCN(c3ccccc3)CC2)cc1Cl", "score": -0.9618587493896484, "best_so_far": 0.09763296693563461}
+{"call": 56241, "smiles": "C[C@H]1CCC[C@H](C[NH+]2CCCN(C(=O)C3CCOCC3)CC2)C1", "score": -1.3538568019866943, "best_so_far": 0.09763296693563461}
+{"call": 56242, "smiles": "CC1CCC(C(=O)NCc2ccc3c(c2)OCCO3)CC1", "score": -1.3035905361175537, "best_so_far": 0.09763296693563461}
+{"call": 56243, "smiles": "O=C(C1CCOCC1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.9887474179267883, "best_so_far": 0.09763296693563461}
+{"call": 56244, "smiles": "Cc1cc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)n[nH]1", "score": -1.1452807188034058, "best_so_far": 0.09763296693563461}
+{"call": 56245, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9579319357872009, "best_so_far": 0.09763296693563461}
+{"call": 56246, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.0618536472320557, "best_so_far": 0.09763296693563461}
+{"call": 56247, "smiles": "O=C(NCc1cccc(O)c1)N1CCC2(CCCC2)CC1", "score": -1.5469123125076294, "best_so_far": 0.09763296693563461}
+{"call": 56248, "smiles": "O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5633756518363953, "best_so_far": 0.09763296693563461}
+{"call": 56249, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.3980385959148407, "best_so_far": 0.09763296693563461}
+{"call": 56250, "smiles": "Cc1ccc(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1F", "score": -0.4615551829338074, "best_so_far": 0.09763296693563461}
+{"call": 56251, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.40681251883506775, "best_so_far": 0.09763296693563461}
+{"call": 56252, "smiles": "Clc1ccccc1-c1ccc(CNc2nc3ccccc3s2)cc1", "score": -0.717631459236145, "best_so_far": 0.09763296693563461}
+{"call": 56253, "smiles": "CC(C)(C(=O)NCc1ccccc1F)c1ccc(N)cc1", "score": -1.1524964570999146, "best_so_far": 0.09763296693563461}
+{"call": 56254, "smiles": "Cn1cc(NCc2ccc(F)cc2)c(-c2ccccc2Cl)n1", "score": -0.8198640942573547, "best_so_far": 0.09763296693563461}
+{"call": 56255, "smiles": "Cc1cc(NCc2ccccc2F)n(-c2ccc(F)cc2)n1", "score": -0.9766665101051331, "best_so_far": 0.09763296693563461}
+{"call": 56256, "smiles": "OC(CN1CCN(c2ccc(Br)cc2)CC1)=NCCc1ccc(F)cc1", "score": -0.8873507380485535, "best_so_far": 0.09763296693563461}
+{"call": 56257, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(CC(O)=Nc2ccccc2Cl)CC1", "score": -0.7261945009231567, "best_so_far": 0.09763296693563461}
+{"call": 56258, "smiles": "OC(CN1CCN(c2ccc(F)cc2)CC1)=NCCc1ccc(F)cc1", "score": -0.9692549109458923, "best_so_far": 0.09763296693563461}
+{"call": 56259, "smiles": "OC(CN1CCN(c2ccc(F)cc2F)CC1)=NCc1ccc(Cl)cc1", "score": -0.742971658706665, "best_so_far": 0.09763296693563461}
+{"call": 56260, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.022849440574646, "best_so_far": 0.09763296693563461}
+{"call": 56261, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc1", "score": -1.1412688493728638, "best_so_far": 0.09763296693563461}
+{"call": 56262, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "score": -1.2785474061965942, "best_so_far": 0.09763296693563461}
+{"call": 56263, "smiles": "Cc1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1Cl", "score": -0.5687785744667053, "best_so_far": 0.09763296693563461}
+{"call": 56264, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cn1", "score": -1.0205192565917969, "best_so_far": 0.09763296693563461}
+{"call": 56265, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.086834192276001, "best_so_far": 0.09763296693563461}
+{"call": 56266, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(O)c2)CC1", "score": -1.1687864065170288, "best_so_far": 0.09763296693563461}
+{"call": 56267, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0559252500534058, "best_so_far": 0.09763296693563461}
+{"call": 56268, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.815252959728241, "best_so_far": 0.09763296693563461}
+{"call": 56269, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9492489695549011, "best_so_far": 0.09763296693563461}
+{"call": 56270, "smiles": "O=C(Nc1ncccc1O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9375678300857544, "best_so_far": 0.09763296693563461}
+{"call": 56271, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ncccc1Cl", "score": -0.7373011708259583, "best_so_far": 0.09763296693563461}
+{"call": 56272, "smiles": "O=C(Cc1ccccc1)N1CCC(c2ccc(F)cc2F)CC1", "score": -0.9736316204071045, "best_so_far": 0.09763296693563461}
+{"call": 56273, "smiles": "O=C(c1ccccc1)N1CCC(Cc2ccc(Cl)cc2F)CC1", "score": -0.9324397444725037, "best_so_far": 0.09763296693563461}
+{"call": 56274, "smiles": "Cc1cc(N2CCC([NH2+]Cc3ccccc3)CC2)nc(C)n1", "score": -1.0135579109191895, "best_so_far": 0.09763296693563461}
+{"call": 56275, "smiles": "Fc1cc(C[NH2+]C2CCN(c3ccccc3)CC2)ccc1Cl", "score": -1.0547049045562744, "best_so_far": 0.09763296693563461}
+{"call": 56276, "smiles": "Cc1cc(Cl)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0714795589447021, "best_so_far": 0.09763296693563461}
+{"call": 56277, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.0207887887954712, "best_so_far": 0.09763296693563461}
+{"call": 56278, "smiles": "O=C(Nc1ccc(I)nc1)N1CCN(c2ccccc2F)CC1", "score": -0.8712568879127502, "best_so_far": 0.09763296693563461}
+{"call": 56279, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CCN(c2ccccc2)C1", "score": -1.093900442123413, "best_so_far": 0.09763296693563461}
+{"call": 56280, "smiles": "Cc1ccc(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1C", "score": -0.5278440713882446, "best_so_far": 0.09763296693563461}
+{"call": 56281, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.39523935317993164, "best_so_far": 0.09763296693563461}
+{"call": 56282, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.5009835362434387, "best_so_far": 0.09763296693563461}
+{"call": 56283, "smiles": "Cc1ccc(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1C", "score": -0.5277838110923767, "best_so_far": 0.09763296693563461}
+{"call": 56284, "smiles": "Cc1ccc(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1C", "score": -0.5310922861099243, "best_so_far": 0.09763296693563461}
+{"call": 56285, "smiles": "Cc1cc(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)ccc1F", "score": -0.46161821484565735, "best_so_far": 0.09763296693563461}
+{"call": 56286, "smiles": "Nc1ccc(N2CCN(C(=O)Cc3nc4ccccc4s3)CC2)cc1Cl", "score": -0.295026957988739, "best_so_far": 0.09763296693563461}
+{"call": 56287, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.3979022204875946, "best_so_far": 0.09763296693563461}
+{"call": 56288, "smiles": "Cc1ccc(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1C", "score": -0.5307433009147644, "best_so_far": 0.09763296693563461}
+{"call": 56289, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.5009806752204895, "best_so_far": 0.09763296693563461}
+{"call": 56290, "smiles": "Cc1cc(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)ccc1Cl", "score": -0.3928600549697876, "best_so_far": 0.09763296693563461}
+{"call": 56291, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2nc3ccccc3s2)CC1", "score": -0.4940624535083771, "best_so_far": 0.09763296693563461}
+{"call": 56292, "smiles": "O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccc(O)c(O)c2)CC1", "score": -0.770698070526123, "best_so_far": 0.09763296693563461}
+{"call": 56293, "smiles": "O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5573984980583191, "best_so_far": 0.09763296693563461}
+{"call": 56294, "smiles": "Cc1cc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)ccc1F", "score": -0.61358243227005, "best_so_far": 0.09763296693563461}
+{"call": 56295, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1C", "score": -0.7806603312492371, "best_so_far": 0.09763296693563461}
+{"call": 56296, "smiles": "Cc1nnc(SCc2ccccc2Cl)n1-c1ccc(F)cc1", "score": -0.5993475317955017, "best_so_far": 0.09763296693563461}
+{"call": 56297, "smiles": "Cc1ccccc1CSc1nnc(C)n1-c1ccc(F)cc1", "score": -0.7313435077667236, "best_so_far": 0.09763296693563461}
+{"call": 56298, "smiles": "Cc1ccc(-n2c(C)nnc2SCc2ccccc2O)cc1", "score": -0.8414508104324341, "best_so_far": 0.09763296693563461}
+{"call": 56299, "smiles": "Fc1ccc(Cn2c(S)nnc2Cc2ccccc2F)cc1", "score": -0.7547258138656616, "best_so_far": 0.09763296693563461}
+{"call": 56300, "smiles": "N#Cc1ccc(NCc2ccc(-c3ccccc3F)cc2)cc1", "score": -1.1711472272872925, "best_so_far": 0.09763296693563461}
+{"call": 56301, "smiles": "Cc1ccccc1-c1ccc(CNc2ccc3nc[nH]c3c2)cc1", "score": -0.9862340688705444, "best_so_far": 0.09763296693563461}
+{"call": 56302, "smiles": "Clc1ccccc1-c1ccc(CNc2nc3ccccc3s2)cc1", "score": -0.7251858711242676, "best_so_far": 0.09763296693563461}
+{"call": 56303, "smiles": "Ic1ccccc1-c1ccc(CNc2nc3ccccc3s2)cc1", "score": -0.6619110107421875, "best_so_far": 0.09763296693563461}
+{"call": 56304, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(CC(O)=Nc2ccccc2Cl)CC1", "score": -0.792786180973053, "best_so_far": 0.09763296693563461}
+{"call": 56305, "smiles": "CC(C)N1CCN(CC(O)=Nc2ccccc2-c2ccc(F)cc2)CC1", "score": -0.8255962133407593, "best_so_far": 0.09763296693563461}
+{"call": 56306, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(CC(O)=Nc2ccccc2Cl)CC1", "score": -0.7856581807136536, "best_so_far": 0.09763296693563461}
+{"call": 56307, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(CC(O)=Nc2ccccc2Cl)CC1", "score": -0.7298797369003296, "best_so_far": 0.09763296693563461}
+{"call": 56308, "smiles": "Cc1ccc(N2CCC(NC(=O)[C@@H]3CCCC[NH+]3C)CC2)cc1", "score": -1.0745642185211182, "best_so_far": 0.09763296693563461}
+{"call": 56309, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172251224517822, "best_so_far": 0.09763296693563461}
+{"call": 56310, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.1429498195648193, "best_so_far": 0.09763296693563461}
+{"call": 56311, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ncccc1F", "score": -0.7937004566192627, "best_so_far": 0.09763296693563461}
+{"call": 56312, "smiles": "CC(C)Cc1ccc(C(=O)N[C@H]2COC3(CCC3)C2)cc1", "score": -1.5412720441818237, "best_so_far": 0.09763296693563461}
+{"call": 56313, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)cc1", "score": -1.2404712438583374, "best_so_far": 0.09763296693563461}
+{"call": 56314, "smiles": "C[NH+]1CCN(C(=O)c2ccc(Nc3ccccc3F)nc2)CC1", "score": -0.975727915763855, "best_so_far": 0.09763296693563461}
+{"call": 56315, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)no1", "score": -0.9924389123916626, "best_so_far": 0.09763296693563461}
+{"call": 56316, "smiles": "Cc1cccc(NC(=O)C(=O)Nc2ccc(Br)cc2)c1", "score": -1.4000742435455322, "best_so_far": 0.09763296693563461}
+{"call": 56317, "smiles": "Nc1c[nH]c(C(=O)N2CC[C@@](O)(Cc3ccccc3)C2)c1", "score": -1.5310603380203247, "best_so_far": 0.09763296693563461}
+{"call": 56318, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cn1", "score": -1.117012619972229, "best_so_far": 0.09763296693563461}
+{"call": 56319, "smiles": "CCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1", "score": -0.5453152656555176, "best_so_far": 0.09763296693563461}
+{"call": 56320, "smiles": "Nc1ccc(CNC(=O)Cc2nc3ccccc3s2)cc1", "score": -1.2301084995269775, "best_so_far": 0.09763296693563461}
+{"call": 56321, "smiles": "O=C(CC[NH+]1CCOCC1)NC1CCN(c2ccccc2)CC1", "score": -1.5158395767211914, "best_so_far": 0.09763296693563461}
+{"call": 56322, "smiles": "Cc1ccc(Nc2ccc(C(=O)N3CCOCC3)cc2)c(F)c1", "score": -1.1259182691574097, "best_so_far": 0.09763296693563461}
+{"call": 56323, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)nc1", "score": -1.1314451694488525, "best_so_far": 0.09763296693563461}
+{"call": 56324, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CC[C@@H]1c1ccccc1", "score": -1.2879993915557861, "best_so_far": 0.09763296693563461}
+{"call": 56325, "smiles": "Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1", "score": -1.0867046117782593, "best_so_far": 0.09763296693563461}
+{"call": 56326, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874348640441895, "best_so_far": 0.09763296693563461}
+{"call": 56327, "smiles": "CC1(C)CC(NCc2ccccc2C(F)(F)F)CCO1", "score": -1.3523746728897095, "best_so_far": 0.09763296693563461}
+{"call": 56328, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)c(F)c2)C1)c1cccs1", "score": -1.0403927564620972, "best_so_far": 0.09763296693563461}
+{"call": 56329, "smiles": "Cc1cnccc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9730318784713745, "best_so_far": 0.09763296693563461}
+{"call": 56330, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1565392017364502, "best_so_far": 0.09763296693563461}
+{"call": 56331, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "score": -1.064870834350586, "best_so_far": 0.09763296693563461}
+{"call": 56332, "smiles": "O=C(Nc1cccc2ncoc12)c1ccc(-c2ncco2)cc1", "score": -1.0747523307800293, "best_so_far": 0.09763296693563461}
+{"call": 56333, "smiles": "Cc1ccccc1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.011387586593628, "best_so_far": 0.09763296693563461}
+{"call": 56334, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8971177339553833, "best_so_far": 0.09763296693563461}
+{"call": 56335, "smiles": "C[C@H]1CC[C@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)O1", "score": -1.0922266244888306, "best_so_far": 0.09763296693563461}
+{"call": 56336, "smiles": "CC(C)c1ccc(C(=O)N2CCN(C(O)=Nc3nccs3)CC2)cc1", "score": -0.787813663482666, "best_so_far": 0.09763296693563461}
+{"call": 56337, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1577736139297485, "best_so_far": 0.09763296693563461}
+{"call": 56338, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(O)cc1F", "score": -0.9931457042694092, "best_so_far": 0.09763296693563461}
+{"call": 56339, "smiles": "Nc1cc(F)ccc1NC(=O)c1cccc(-c2ccccc2)c1", "score": -1.054313063621521, "best_so_far": 0.09763296693563461}
+{"call": 56340, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2cccc(O)c2)CC1", "score": -0.972607433795929, "best_so_far": 0.09763296693563461}
+{"call": 56341, "smiles": "CC(C)(C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1", "score": -1.4052748680114746, "best_so_far": 0.09763296693563461}
+{"call": 56342, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@@H]2C1)c1cc(-c2ccccc2)on1", "score": -1.1276161670684814, "best_so_far": 0.09763296693563461}
+{"call": 56343, "smiles": "Fc1ccc(CN2CC[NH+](Cc3cccc(Br)c3)CC2)cc1", "score": -1.1983550786972046, "best_so_far": 0.09763296693563461}
+{"call": 56344, "smiles": "CCc1nnc(N2C[C@H](C)C[C@H](C)C2)n1Cc1ccccc1", "score": -0.8781262040138245, "best_so_far": 0.09763296693563461}
+{"call": 56345, "smiles": "COc1ccc(Nc2ccc(-c3nc4ccccc4o3)cc2)cc1", "score": -1.1002482175827026, "best_so_far": 0.09763296693563461}
+{"call": 56346, "smiles": "CCOc1ccc(NCc2ccc(Cl)cc2Br)cc1", "score": -1.3336601257324219, "best_so_far": 0.09763296693563461}
+{"call": 56347, "smiles": "Cc1ccc(N(C)C(=O)COc2ccc(Cl)cc2C)cc1", "score": -1.2145148515701294, "best_so_far": 0.09763296693563461}
+{"call": 56348, "smiles": "O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)CCC2", "score": -1.3240535259246826, "best_so_far": 0.09763296693563461}
+{"call": 56349, "smiles": "CC(C)c1ccc(NC(=O)C(=O)N2CC[C@H]([NH3+])C2)cc1", "score": -1.2440952062606812, "best_so_far": 0.09763296693563461}
+{"call": 56350, "smiles": "O=C(NCCOc1cccc(Br)c1)c1ccoc1", "score": -1.5803197622299194, "best_so_far": 0.09763296693563461}
+{"call": 56351, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1", "score": -1.0778862237930298, "best_so_far": 0.09763296693563461}
+{"call": 56352, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.0813060998916626, "best_so_far": 0.09763296693563461}
+{"call": 56353, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0908989906311035, "best_so_far": 0.09763296693563461}
+{"call": 56354, "smiles": "Nc1ccc(OCc2ccc(N3CCC(O)CC3)cc2)cc1", "score": -1.4074890613555908, "best_so_far": 0.09763296693563461}
+{"call": 56355, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.2230178117752075, "best_so_far": 0.09763296693563461}
+{"call": 56356, "smiles": "NC(=O)NC1CCN(C(=O)Cc2cccc(Br)c2)CC1", "score": -1.3419300317764282, "best_so_far": 0.09763296693563461}
+{"call": 56357, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)n[nH]1", "score": -0.8936209678649902, "best_so_far": 0.09763296693563461}
+{"call": 56358, "smiles": "CN(C)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1", "score": -1.233184814453125, "best_so_far": 0.09763296693563461}
+{"call": 56359, "smiles": "CC(=O)c1cccc(NC(=O)c2ccc(F)c(Br)c2)c1", "score": -0.992882490158081, "best_so_far": 0.09763296693563461}
+{"call": 56360, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)nc1", "score": -0.7749112248420715, "best_so_far": 0.09763296693563461}
+{"call": 56361, "smiles": "C[C@H]1CN(C(=O)Nc2ccc(N3CCOCC3)cc2)CCCO1", "score": -1.4847835302352905, "best_so_far": 0.09763296693563461}
+{"call": 56362, "smiles": "[NH3+][C@H]1CCC[C@H](CNC(=O)c2ccc3c(c2)CCCC3)C1", "score": -1.1328175067901611, "best_so_far": 0.09763296693563461}
+{"call": 56363, "smiles": "Cc1cc(I)ccc1NC(=O)N1CCC[C@H](c2ccccc2)C1", "score": -0.8956371545791626, "best_so_far": 0.09763296693563461}
+{"call": 56364, "smiles": "C[C@H]1C[C@H]2CN(C(=O)NCc3ccc(F)cc3)CC[NH+]2C1", "score": -1.0907129049301147, "best_so_far": 0.09763296693563461}
+{"call": 56365, "smiles": "O=C(Nc1cc(Br)ccc1F)c1ccc(C2CCCCC2)cc1", "score": -0.7778430581092834, "best_so_far": 0.09763296693563461}
+{"call": 56366, "smiles": "Cc1cc(NC(=O)c2ccc(Br)o2)n(C2CCCCC2)n1", "score": -0.9305415153503418, "best_so_far": 0.09763296693563461}
+{"call": 56367, "smiles": "CC(C)[C@@H](C(=O)NCc1ccc(O)cc1)C1CCOCC1", "score": -1.4721009731292725, "best_so_far": 0.09763296693563461}
+{"call": 56368, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.1807533502578735, "best_so_far": 0.09763296693563461}
+{"call": 56369, "smiles": "C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccc(O)cc1", "score": -1.255246877670288, "best_so_far": 0.09763296693563461}
+{"call": 56370, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(I)cc1", "score": -1.2780307531356812, "best_so_far": 0.09763296693563461}
+{"call": 56371, "smiles": "Fc1ccc(-c2ccc(NCc3ccccc3)cc2)cc1F", "score": -1.1990021467208862, "best_so_far": 0.09763296693563461}
+{"call": 56372, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0039267539978027, "best_so_far": 0.09763296693563461}
+{"call": 56373, "smiles": "C[NH+]1CCC(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)CC1", "score": -1.1116504669189453, "best_so_far": 0.09763296693563461}
+{"call": 56374, "smiles": "O=C(c1ccc(Oc2ccccc2)cc1)N1CCN=C(O)C1", "score": -1.4298169612884521, "best_so_far": 0.09763296693563461}
+{"call": 56375, "smiles": "CCc1ccc(C(=O)N2CCCN(c3cnn(C)c3)CC2)cc1", "score": -1.175177812576294, "best_so_far": 0.09763296693563461}
+{"call": 56376, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(F)c1Cl", "score": -0.7887662649154663, "best_so_far": 0.09763296693563461}
+{"call": 56377, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.101205825805664, "best_so_far": 0.09763296693563461}
+{"call": 56378, "smiles": "O=C(Nc1cc(F)ccc1F)c1ccc(N2CCCCC2)cc1", "score": -0.9457099437713623, "best_so_far": 0.09763296693563461}
+{"call": 56379, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F", "score": -0.8925849199295044, "best_so_far": 0.09763296693563461}
+{"call": 56380, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(Cl)c1", "score": -1.0296239852905273, "best_so_far": 0.09763296693563461}
+{"call": 56381, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCOCC2)cc1", "score": -0.9539778828620911, "best_so_far": 0.09763296693563461}
+{"call": 56382, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)C3CCSCC3)C2=O)cc1", "score": -1.010454773902893, "best_so_far": 0.09763296693563461}
+{"call": 56383, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.0504025220870972, "best_so_far": 0.09763296693563461}
+{"call": 56384, "smiles": "CCn1c(CN2CC(C)OC(C)C2)nnc1-c1ccccc1", "score": -1.013736367225647, "best_so_far": 0.09763296693563461}
+{"call": 56385, "smiles": "CCSc1nnc(-c2ccc(F)c(Br)c2)n1-c1ccccc1", "score": -0.6535530090332031, "best_so_far": 0.09763296693563461}
+{"call": 56386, "smiles": "CCn1c(Cc2ccccc2)nnc1N1C[C@@H](C)S[C@@H](C)C1", "score": -0.7290176749229431, "best_so_far": 0.09763296693563461}
+{"call": 56387, "smiles": "CCn1c(Cc2ccccc2)nnc1N1C[C@@H](C)S[C@@H](C)C1", "score": -0.7554866075515747, "best_so_far": 0.09763296693563461}
+{"call": 56388, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)no1", "score": -1.1212913990020752, "best_so_far": 0.09763296693563461}
+{"call": 56389, "smiles": "Cn1cc(C(=O)N[C@@H]2CCO[C@H]2c2cccc(Cl)c2)cn1", "score": -1.2215566635131836, "best_so_far": 0.09763296693563461}
+{"call": 56390, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2cccc(Br)c2)no1", "score": -1.242741584777832, "best_so_far": 0.09763296693563461}
+{"call": 56391, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Br)c2)n[nH]1", "score": -0.9870370626449585, "best_so_far": 0.09763296693563461}
+{"call": 56392, "smiles": "CC1(C)CC(NC(=O)N2CCC[C@H](c3ccccc3)C2)C1", "score": -1.4933102130889893, "best_so_far": 0.09763296693563461}
+{"call": 56393, "smiles": "C[C@@H]1CCCCN(C(=O)NC2CCN(c3ccccc3)CC2)C1", "score": -1.4095569849014282, "best_so_far": 0.09763296693563461}
+{"call": 56394, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC(c2ccccc2)CC1", "score": -0.96533203125, "best_so_far": 0.09763296693563461}
+{"call": 56395, "smiles": "C[NH+]1CCC[C@@H](NC(=O)N2CCCN(c3ccccc3)CC2)C1", "score": -1.4767441749572754, "best_so_far": 0.09763296693563461}
+{"call": 56396, "smiles": "Nc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9723436236381531, "best_so_far": 0.09763296693563461}
+{"call": 56397, "smiles": "Cc1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)c(O)c1", "score": -1.1172144412994385, "best_so_far": 0.09763296693563461}
+{"call": 56398, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.9459168314933777, "best_so_far": 0.09763296693563461}
+{"call": 56399, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9508564472198486, "best_so_far": 0.09763296693563461}
+{"call": 56400, "smiles": "CC(C)NC(=O)c1cccc([C@@H]2CCS(=O)(=O)C2)c1", "score": -1.5724059343338013, "best_so_far": 0.09763296693563461}
+{"call": 56401, "smiles": "O=C(Nc1cccc(CC(F)(F)F)c1)c1ccc(O)nc1", "score": -1.1883424520492554, "best_so_far": 0.09763296693563461}
+{"call": 56402, "smiles": "O=C(N[C@H]1CC12CCOCC2)c1cccc(C(F)(F)F)c1", "score": -1.346490502357483, "best_so_far": 0.09763296693563461}
+{"call": 56403, "smiles": "C[NH+]1CCN(c2cccc(C(=O)NCC(C)(C)O)c2)CC1", "score": -1.5073814392089844, "best_so_far": 0.09763296693563461}
+{"call": 56404, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(C)cc3)CC2)cc1", "score": -1.1331677436828613, "best_so_far": 0.09763296693563461}
+{"call": 56405, "smiles": "COc1ccc(C(=O)N2CCC([NH+]3CCC(C)CC3)CC2)cc1", "score": -1.1061655282974243, "best_so_far": 0.09763296693563461}
+{"call": 56406, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.0661147832870483, "best_so_far": 0.09763296693563461}
+{"call": 56407, "smiles": "COc1ccc(N2CCN(C(=O)C3CCC(N)CC3)CC2)cc1", "score": -1.0248883962631226, "best_so_far": 0.09763296693563461}
+{"call": 56408, "smiles": "CCSc1nnc(-c2ccc(F)c(C)c2)n1-c1ccccc1", "score": -0.6917181015014648, "best_so_far": 0.09763296693563461}
+{"call": 56409, "smiles": "CCSc1nnc(-c2ccc(C)c(Cl)c2)n1-c1ccccc1", "score": -0.6401278972625732, "best_so_far": 0.09763296693563461}
+{"call": 56410, "smiles": "CCSc1nnc(-c2ccc(F)c(F)c2)n1-c1ccccc1", "score": -0.6522948741912842, "best_so_far": 0.09763296693563461}
+{"call": 56411, "smiles": "CCSc1nnc(-c2ccc(F)c(F)c2)n1-c1ccccc1", "score": -0.6504170298576355, "best_so_far": 0.09763296693563461}
+{"call": 56412, "smiles": "CCn1c(Cc2ccccc2)nnc1N1C[C@H](C)C[C@H](C)C1", "score": -0.8842103481292725, "best_so_far": 0.09763296693563461}
+{"call": 56413, "smiles": "CCn1c(Cc2ccccc2)nnc1N1C[C@@H](C)O[C@H](C)C1", "score": -1.0405656099319458, "best_so_far": 0.09763296693563461}
+{"call": 56414, "smiles": "CCn1c(Cc2ccccc2)nnc1N1C[C@@H](C)O[C@@H](C)C1", "score": -1.0252217054367065, "best_so_far": 0.09763296693563461}
+{"call": 56415, "smiles": "CCn1c(Cc2ccccc2)nnc1N1C[C@H](C)C[C@H](C)C1", "score": -0.8748747110366821, "best_so_far": 0.09763296693563461}
+{"call": 56416, "smiles": "CCn1c(Cc2ccccc2)nnc1N1C[C@@H](C)C[C@H](C)C1", "score": -0.8720450401306152, "best_so_far": 0.09763296693563461}
+{"call": 56417, "smiles": "CCc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccccc1", "score": -0.8725441098213196, "best_so_far": 0.09763296693563461}
+{"call": 56418, "smiles": "CCn1c(Cc2ccccc2)nnc1N1C[C@@H](C)O[C@H](C)C1", "score": -1.034120798110962, "best_so_far": 0.09763296693563461}
+{"call": 56419, "smiles": "CCn1c(Cc2ccccc2)nnc1N1C[C@@H](C)S[C@H](C)C1", "score": -0.836074709892273, "best_so_far": 0.09763296693563461}
+{"call": 56420, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)cc1", "score": -0.8095481395721436, "best_so_far": 0.09763296693563461}
+{"call": 56421, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F", "score": -0.9362273812294006, "best_so_far": 0.09763296693563461}
+{"call": 56422, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.0133638381958008, "best_so_far": 0.09763296693563461}
+{"call": 56423, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(F)c1", "score": -0.9791702628135681, "best_so_far": 0.09763296693563461}
+{"call": 56424, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Br)cc1Cl", "score": -0.7772232294082642, "best_so_far": 0.09763296693563461}
+{"call": 56425, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F", "score": -1.03513765335083, "best_so_far": 0.09763296693563461}
+{"call": 56426, "smiles": "Cc1cc(Br)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.0066899061203003, "best_so_far": 0.09763296693563461}
+{"call": 56427, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(Cl)c1", "score": -0.949570894241333, "best_so_far": 0.09763296693563461}
+{"call": 56428, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1Br", "score": -0.9372297525405884, "best_so_far": 0.09763296693563461}
+{"call": 56429, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F", "score": -0.8863658905029297, "best_so_far": 0.09763296693563461}
+{"call": 56430, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -1.1294372081756592, "best_so_far": 0.09763296693563461}
+{"call": 56431, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -0.9981628060340881, "best_so_far": 0.09763296693563461}
+{"call": 56432, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)n1", "score": -0.8657905459403992, "best_so_far": 0.09763296693563461}
+{"call": 56433, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)n1", "score": -0.8296915888786316, "best_so_far": 0.09763296693563461}
+{"call": 56434, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9523935317993164, "best_so_far": 0.09763296693563461}
+{"call": 56435, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8076668381690979, "best_so_far": 0.09763296693563461}
+{"call": 56436, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(O)c1", "score": -1.0830374956130981, "best_so_far": 0.09763296693563461}
+{"call": 56437, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9443373084068298, "best_so_far": 0.09763296693563461}
+{"call": 56438, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9395003914833069, "best_so_far": 0.09763296693563461}
+{"call": 56439, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1F", "score": -0.7371492981910706, "best_so_far": 0.09763296693563461}
+{"call": 56440, "smiles": "Cc1cc(F)ccc1NC(=O)C1CC[NH+](C2CCOCC2)CC1", "score": -1.0270979404449463, "best_so_far": 0.09763296693563461}
+{"call": 56441, "smiles": "O=C(Cc1ccccc1)NC[C@H](O)Cc1ccc(Br)cc1", "score": -1.489402413368225, "best_so_far": 0.09763296693563461}
+{"call": 56442, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -0.9280356168746948, "best_so_far": 0.09763296693563461}
+{"call": 56443, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060141324996948, "best_so_far": 0.09763296693563461}
+{"call": 56444, "smiles": "Cc1ccc([C@H](C)NC(=O)CCc2ccc(Br)cc2)cc1", "score": -1.2627586126327515, "best_so_far": 0.09763296693563461}
+{"call": 56445, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7864741086959839, "best_so_far": 0.09763296693563461}
+{"call": 56446, "smiles": "O=C(N[C@H]1CC12CCC2)N1CC[NH+](C2CCCCC2)CC1", "score": -1.3105757236480713, "best_so_far": 0.09763296693563461}
+{"call": 56447, "smiles": "CC(C)(C)c1ccccc1C(=O)N[C@@H]1CCNC(=O)C1", "score": -1.2150733470916748, "best_so_far": 0.09763296693563461}
+{"call": 56448, "smiles": "Cc1ccc(C(=O)N[C@H]2CN(c3ccccc3)CC2=O)cc1", "score": -1.2716691493988037, "best_so_far": 0.09763296693563461}
+{"call": 56449, "smiles": "Cc1ccc(C(=O)NC[C@H](O)c2ccc(F)cc2)c(C)c1", "score": -1.2648135423660278, "best_so_far": 0.09763296693563461}
+{"call": 56450, "smiles": "CC(C)(O)CNC(=O)N1CCC(c2cccc(Cl)c2)CC1", "score": -1.3825992345809937, "best_so_far": 0.09763296693563461}
+{"call": 56451, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0203863382339478, "best_so_far": 0.09763296693563461}
+{"call": 56452, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cn1", "score": -1.1772353649139404, "best_so_far": 0.09763296693563461}
+{"call": 56453, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cn1", "score": -1.0468841791152954, "best_so_far": 0.09763296693563461}
+{"call": 56454, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@H](c2ccccc2)C1", "score": -1.0128902196884155, "best_so_far": 0.09763296693563461}
+{"call": 56455, "smiles": "Oc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1O", "score": -1.4013457298278809, "best_so_far": 0.09763296693563461}
+{"call": 56456, "smiles": "O=C(Nc1cc(Cl)ccc1O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9617497324943542, "best_so_far": 0.09763296693563461}
+{"call": 56457, "smiles": "O=C(Nc1ccc(-c2ccccn2)cc1)c1ccc(F)cc1I", "score": -0.9079301953315735, "best_so_far": 0.09763296693563461}
+{"call": 56458, "smiles": "O=C(NCCCc1ccc(O)cc1)N1CCc2ccccc2C1", "score": -1.4266457557678223, "best_so_far": 0.09763296693563461}
+{"call": 56459, "smiles": "C[C@H](CN=C(O)[C@H]1CCC[NH+](Cc2ccc(O)cc2)C1)c1ccccc1", "score": -1.2897191047668457, "best_so_far": 0.09763296693563461}
+{"call": 56460, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2740106582641602, "best_so_far": 0.09763296693563461}
+{"call": 56461, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)n1", "score": -1.0045032501220703, "best_so_far": 0.09763296693563461}
+{"call": 56462, "smiles": "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8347853422164917, "best_so_far": 0.09763296693563461}
+{"call": 56463, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617024064064026, "best_so_far": 0.09763296693563461}
+{"call": 56464, "smiles": "O=C(Nc1ccc2c(c1)C[NH2+]C2)c1cccc(C2CC2)c1", "score": -1.1069644689559937, "best_so_far": 0.09763296693563461}
+{"call": 56465, "smiles": "O=C(NC[C@H]1CCCCO1)Nc1ccc(Cl)nn1", "score": -1.4243921041488647, "best_so_far": 0.09763296693563461}
+{"call": 56466, "smiles": "O=C(NC1CCCCCC1)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1486802101135254, "best_so_far": 0.09763296693563461}
+{"call": 56467, "smiles": "Nc1ccc(F)cc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.044098973274231, "best_so_far": 0.09763296693563461}
+{"call": 56468, "smiles": "Fc1ccc(C[NH+]2CCC[C@H](Cc3ccc(Cl)cc3)C2)cc1", "score": -1.1945774555206299, "best_so_far": 0.09763296693563461}
+{"call": 56469, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0065250396728516, "best_so_far": 0.09763296693563461}
+{"call": 56470, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCO[C@]2(CCOC2)C1", "score": -1.5338637828826904, "best_so_far": 0.09763296693563461}
+{"call": 56471, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1Cl", "score": -0.7843971848487854, "best_so_far": 0.09763296693563461}
+{"call": 56472, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.174546241760254, "best_so_far": 0.09763296693563461}
+{"call": 56473, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCO[C@@H]2c2ccccc2)c(F)c1", "score": -1.1073962450027466, "best_so_far": 0.09763296693563461}
+{"call": 56474, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)o1", "score": -1.286887288093567, "best_so_far": 0.09763296693563461}
+{"call": 56475, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.2073698043823242, "best_so_far": 0.09763296693563461}
+{"call": 56476, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCCCC[C@H]1c1ccccc1", "score": -1.1370280981063843, "best_so_far": 0.09763296693563461}
+{"call": 56477, "smiles": "O=C(NC1CCC(O)CC1)c1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.144046425819397, "best_so_far": 0.09763296693563461}
+{"call": 56478, "smiles": "O=C1CC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)CN1", "score": -1.343288540840149, "best_so_far": 0.09763296693563461}
+{"call": 56479, "smiles": "CC1(C)CN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.5045548677444458, "best_so_far": 0.09763296693563461}
+{"call": 56480, "smiles": "CC(Cc1ccccc1)N=C(O)CNC(=O)c1ccccc1", "score": -1.546366572380066, "best_so_far": 0.09763296693563461}
+{"call": 56481, "smiles": "CC(O)(CNC(=O)c1cccc(Cl)n1)Cc1ccccc1", "score": -1.4885468482971191, "best_so_far": 0.09763296693563461}
+{"call": 56482, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(I)cc1", "score": -1.1232110261917114, "best_so_far": 0.09763296693563461}
+{"call": 56483, "smiles": "Cc1ccc([C@H](O)[C@H](C)NC(=O)c2ccc(F)cc2)cc1", "score": -1.2091569900512695, "best_so_far": 0.09763296693563461}
+{"call": 56484, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nc1", "score": -0.9311281442642212, "best_so_far": 0.09763296693563461}
+{"call": 56485, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "score": -0.8844813704490662, "best_so_far": 0.09763296693563461}
+{"call": 56486, "smiles": "O=C(N[C@@H]1CCC[C@H]([NH+]2CCCCC2)C1)c1cc(F)ccc1Cl", "score": -0.7420060038566589, "best_so_far": 0.09763296693563461}
+{"call": 56487, "smiles": "Cc1ccc([C@H]2CCC[C@@H]2NC(=O)c2cc(C)on2)cc1", "score": -1.1688430309295654, "best_so_far": 0.09763296693563461}
+{"call": 56488, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3329918384552002, "best_so_far": 0.09763296693563461}
+{"call": 56489, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0830601453781128, "best_so_far": 0.09763296693563461}
+{"call": 56490, "smiles": "Nc1ccc(NC(=O)C2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.8860499262809753, "best_so_far": 0.09763296693563461}
+{"call": 56491, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9953358769416809, "best_so_far": 0.09763296693563461}
+{"call": 56492, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)no1", "score": -1.350419282913208, "best_so_far": 0.09763296693563461}
+{"call": 56493, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8328883051872253, "best_so_far": 0.09763296693563461}
+{"call": 56494, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)[nH]1", "score": -1.113619089126587, "best_so_far": 0.09763296693563461}
+{"call": 56495, "smiles": "O=C(N[C@H]1CC[C@@H](F)C1)[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.0325117111206055, "best_so_far": 0.09763296693563461}
+{"call": 56496, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8327222466468811, "best_so_far": 0.09763296693563461}
+{"call": 56497, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.1076229810714722, "best_so_far": 0.09763296693563461}
+{"call": 56498, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1c1cccc(Cl)c1", "score": -1.0136321783065796, "best_so_far": 0.09763296693563461}
+{"call": 56499, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.3498698472976685, "best_so_far": 0.09763296693563461}
+{"call": 56500, "smiles": "Fc1ccc(-c2ccc(OCC3CCCCC3)cc2)cc1F", "score": -1.1008816957473755, "best_so_far": 0.09763296693563461}
+{"call": 56501, "smiles": "C=C1CCCN1c1ccc(NC(=O)[C@H]2CCC[NH+](C)C2)cc1", "score": -1.2010509967803955, "best_so_far": 0.09763296693563461}
+{"call": 56502, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2531681060791016, "best_so_far": 0.09763296693563461}
+{"call": 56503, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Br)cn1", "score": -1.1712373495101929, "best_so_far": 0.09763296693563461}
+{"call": 56504, "smiles": "Cc1ccc(C)c(NC(=O)N2CCC[C@H]([NH+]3CCOCC3)C2)c1", "score": -1.136269450187683, "best_so_far": 0.09763296693563461}
+{"call": 56505, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC([NH+]2CCOCC2)CC1", "score": -0.8887982368469238, "best_so_far": 0.09763296693563461}
+{"call": 56506, "smiles": "O=C(Nc1cc(Br)ccc1F)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -0.8849976658821106, "best_so_far": 0.09763296693563461}
+{"call": 56507, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@H]([NH+]2CCOCC2)C1", "score": -1.0699024200439453, "best_so_far": 0.09763296693563461}
+{"call": 56508, "smiles": "O=C(Nc1cnn(-c2ccccc2)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -1.1320080757141113, "best_so_far": 0.09763296693563461}
+{"call": 56509, "smiles": "O=C(Nc1nc(-c2ccccc2)cs1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.950370192527771, "best_so_far": 0.09763296693563461}
+{"call": 56510, "smiles": "O=C(Nc1ccnn1-c1ccccc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.0775245428085327, "best_so_far": 0.09763296693563461}
+{"call": 56511, "smiles": "O=C(Nc1cnn(-c2ccccc2)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.1153929233551025, "best_so_far": 0.09763296693563461}
+{"call": 56512, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9681528806686401, "best_so_far": 0.09763296693563461}
+{"call": 56513, "smiles": "C[C@H]1CCCCCN1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -0.9559443593025208, "best_so_far": 0.09763296693563461}
+{"call": 56514, "smiles": "Cc1nnc(NC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)s1", "score": -0.6187862157821655, "best_so_far": 0.09763296693563461}
+{"call": 56515, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(I)cc2)no1", "score": -1.0784974098205566, "best_so_far": 0.09763296693563461}
+{"call": 56516, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n[nH]1", "score": -0.841163694858551, "best_so_far": 0.09763296693563461}
+{"call": 56517, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.146287202835083, "best_so_far": 0.09763296693563461}
+{"call": 56518, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)ns1", "score": -1.0062485933303833, "best_so_far": 0.09763296693563461}
+{"call": 56519, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.0602121353149414, "best_so_far": 0.09763296693563461}
+{"call": 56520, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.1075537204742432, "best_so_far": 0.09763296693563461}
+{"call": 56521, "smiles": "Cc1ccccc1N1CCC(C(=O)Nc2ccc(N)cc2)CC1", "score": -1.0602893829345703, "best_so_far": 0.09763296693563461}
+{"call": 56522, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.0602432489395142, "best_so_far": 0.09763296693563461}
+{"call": 56523, "smiles": "O=C1CCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)N1", "score": -1.3509409427642822, "best_so_far": 0.09763296693563461}
+{"call": 56524, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.227294683456421, "best_so_far": 0.09763296693563461}
+{"call": 56525, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -0.9993077516555786, "best_so_far": 0.09763296693563461}
+{"call": 56526, "smiles": "Cc1ccc(F)c(N2CCC(NC(=O)c3ccccc3)CC2)c1", "score": -1.0489561557769775, "best_so_far": 0.09763296693563461}
+{"call": 56527, "smiles": "[NH3+]c1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.004132628440857, "best_so_far": 0.09763296693563461}
+{"call": 56528, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.13283371925354, "best_so_far": 0.09763296693563461}
+{"call": 56529, "smiles": "O=C(Nc1ccc(I)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8014205694198608, "best_so_far": 0.09763296693563461}
+{"call": 56530, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8525843620300293, "best_so_far": 0.09763296693563461}
+{"call": 56531, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0751703977584839, "best_so_far": 0.09763296693563461}
+{"call": 56532, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(C)n1", "score": -0.9003127217292786, "best_so_far": 0.09763296693563461}
+{"call": 56533, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.9179508686065674, "best_so_far": 0.09763296693563461}
+{"call": 56534, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1)c1ccc(Br)cc1O", "score": -0.9382190108299255, "best_so_far": 0.09763296693563461}
+{"call": 56535, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.0047121047973633, "best_so_far": 0.09763296693563461}
+{"call": 56536, "smiles": "Cn1cc(NC(=O)c2cc[nH]c2-c2ccc(Cl)cc2)cn1", "score": -1.0234427452087402, "best_so_far": 0.09763296693563461}
+{"call": 56537, "smiles": "Cn1cc(NC(=O)c2ccoc2-c2ccc(Br)cc2)cn1", "score": -1.0630016326904297, "best_so_far": 0.09763296693563461}
+{"call": 56538, "smiles": "Cc1ccc(-c2nscc2C(=O)Nc2cnn(C)c2)cc1", "score": -0.9765968918800354, "best_so_far": 0.09763296693563461}
+{"call": 56539, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(F)cc2)on1", "score": -1.0985939502716064, "best_so_far": 0.09763296693563461}
+{"call": 56540, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0662364959716797, "best_so_far": 0.09763296693563461}
+{"call": 56541, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8582139611244202, "best_so_far": 0.09763296693563461}
+{"call": 56542, "smiles": "O=C(c1ccccc1Cl)N1CCC(Nc2ccc(F)cc2)CC1", "score": -0.9111040234565735, "best_so_far": 0.09763296693563461}
+{"call": 56543, "smiles": "O=C(Nc1ccccc1F)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0289047956466675, "best_so_far": 0.09763296693563461}
+{"call": 56544, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9794108271598816, "best_so_far": 0.09763296693563461}
+{"call": 56545, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0436005592346191, "best_so_far": 0.09763296693563461}
+{"call": 56546, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9485576748847961, "best_so_far": 0.09763296693563461}
+{"call": 56547, "smiles": "Cc1ccc(-c2csc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.0181983709335327, "best_so_far": 0.09763296693563461}
+{"call": 56548, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9881303310394287, "best_so_far": 0.09763296693563461}
+{"call": 56549, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9567132592201233, "best_so_far": 0.09763296693563461}
+{"call": 56550, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(N)cc2)CC1", "score": -1.0572525262832642, "best_so_far": 0.09763296693563461}
+{"call": 56551, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1305370330810547, "best_so_far": 0.09763296693563461}
+{"call": 56552, "smiles": "Cc1ccc(C)c(NC(=O)N2CCC[C@H]([NH+]3CCOCC3)C2)c1", "score": -1.1415677070617676, "best_so_far": 0.09763296693563461}
+{"call": 56553, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -0.9670587182044983, "best_so_far": 0.09763296693563461}
+{"call": 56554, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H]([NH+]3CCOCC3)C2)c(Cl)c1", "score": -0.9668141603469849, "best_so_far": 0.09763296693563461}
+{"call": 56555, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H]([NH+]2CCOCC2)C1", "score": -0.9889694452285767, "best_so_far": 0.09763296693563461}
+{"call": 56556, "smiles": "Cc1ccc(NC(=O)C2CCC([NH+]3CCOCC3)CC2)c(F)c1", "score": -1.0113742351531982, "best_so_far": 0.09763296693563461}
+{"call": 56557, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCC([NH+]2CCOCC2)CC1", "score": -1.1094377040863037, "best_so_far": 0.09763296693563461}
+{"call": 56558, "smiles": "O=C(NC1CCC([NH+]2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.8848636150360107, "best_so_far": 0.09763296693563461}
+{"call": 56559, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCOCC3)CC2)c(Cl)c1", "score": -0.9760470986366272, "best_so_far": 0.09763296693563461}
+{"call": 56560, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -0.9597117900848389, "best_so_far": 0.09763296693563461}
+{"call": 56561, "smiles": "Cc1cc(N)ccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -1.0000956058502197, "best_so_far": 0.09763296693563461}
+{"call": 56562, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(C)n1", "score": -0.9037750959396362, "best_so_far": 0.09763296693563461}
+{"call": 56563, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(O)cc1F", "score": -1.0248160362243652, "best_so_far": 0.09763296693563461}
+{"call": 56564, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(Br)cc1O", "score": -0.9071470499038696, "best_so_far": 0.09763296693563461}
+{"call": 56565, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(Cl)cc1O", "score": -0.9643011689186096, "best_so_far": 0.09763296693563461}
+{"call": 56566, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8855459094047546, "best_so_far": 0.09763296693563461}
+{"call": 56567, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1cc(O)ccc1F", "score": -0.9949401021003723, "best_so_far": 0.09763296693563461}
+{"call": 56568, "smiles": "Cc1ccc(-n2cc(NC(=O)c3ccn(C)n3)cn2)cc1", "score": -1.159829020500183, "best_so_far": 0.09763296693563461}
+{"call": 56569, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(C)n1", "score": -1.1005690097808838, "best_so_far": 0.09763296693563461}
+{"call": 56570, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2825500965118408, "best_so_far": 0.09763296693563461}
+{"call": 56571, "smiles": "Cc1nc2ccc(-c3ccc(CN4C[C@H](C)C[C@H](C)C4)cc3)cc2o1", "score": -0.7463280558586121, "best_so_far": 0.09763296693563461}
+{"call": 56572, "smiles": "O=C(NCc1ccccc1)N1CCC[C@@H](CCCO)C1", "score": -1.6187692880630493, "best_so_far": 0.09763296693563461}
+{"call": 56573, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.1956373453140259, "best_so_far": 0.09763296693563461}
+{"call": 56574, "smiles": "C[C@@H]1CCCN(C(=O)COc2ccc(C(=O)[O-])cc2)C1", "score": -1.426361322402954, "best_so_far": 0.09763296693563461}
+{"call": 56575, "smiles": "Cc1ccc(NC(=O)CS(=O)(=O)Cc2cccc(F)c2)cc1", "score": -1.5358868837356567, "best_so_far": 0.09763296693563461}
+{"call": 56576, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -1.0529521703720093, "best_so_far": 0.09763296693563461}
+{"call": 56577, "smiles": "O=C(c1ccc(Br)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.047879934310913, "best_so_far": 0.09763296693563461}
+{"call": 56578, "smiles": "CC(=O)N1CCCC[C@H]1C(=O)N1CCC[C@@H]1c1ccccc1", "score": -1.254875659942627, "best_so_far": 0.09763296693563461}
+{"call": 56579, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.090894103050232, "best_so_far": 0.09763296693563461}
+{"call": 56580, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.9623917937278748, "best_so_far": 0.09763296693563461}
+{"call": 56581, "smiles": "COc1ccc(C(=O)NCc2cc(C)[nH]n2)cc1", "score": -1.5870726108551025, "best_so_far": 0.09763296693563461}
+{"call": 56582, "smiles": "O=C(NCc1ccc(Br)c(F)c1)c1ccc2sccc2c1", "score": -0.8140171766281128, "best_so_far": 0.09763296693563461}
+{"call": 56583, "smiles": "CN(C(=O)C1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1", "score": -0.9916301369667053, "best_so_far": 0.09763296693563461}
+{"call": 56584, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Br)cc2)no1", "score": -1.1247185468673706, "best_so_far": 0.09763296693563461}
+{"call": 56585, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2812594175338745, "best_so_far": 0.09763296693563461}
+{"call": 56586, "smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)O1", "score": -1.5131456851959229, "best_so_far": 0.09763296693563461}
+{"call": 56587, "smiles": "Cc1ccccc1C[C@@H]1CCCN(C(=O)c2ccc(O)cc2)C1", "score": -1.1331019401550293, "best_so_far": 0.09763296693563461}
+{"call": 56588, "smiles": "Cc1ccc(COc2ccc(-c3ccc(N)cc3)cc2)cc1", "score": -1.375198483467102, "best_so_far": 0.09763296693563461}
+{"call": 56589, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(-c2cccc(F)c2)nc1", "score": -1.0719369649887085, "best_so_far": 0.09763296693563461}
+{"call": 56590, "smiles": "C[C@@H]1C[NH2+]CCN1c1ccc(NC(=O)c2ccc(Cl)cc2)cn1", "score": -0.8732055425643921, "best_so_far": 0.09763296693563461}
+{"call": 56591, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.972896158695221, "best_so_far": 0.09763296693563461}
+{"call": 56592, "smiles": "O=C(Nc1ncccc1O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9626732468605042, "best_so_far": 0.09763296693563461}
+{"call": 56593, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(O)c1", "score": -1.2137224674224854, "best_so_far": 0.09763296693563461}
+{"call": 56594, "smiles": "O=C(Nc1ccc(F)cc1)[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.155501365661621, "best_so_far": 0.09763296693563461}
+{"call": 56595, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3O)CC2)cc1", "score": -1.1429136991500854, "best_so_far": 0.09763296693563461}
+{"call": 56596, "smiles": "O=C(Nc1ccc(F)cc1)OCc1ccccc1", "score": -1.721569538116455, "best_so_far": 0.09763296693563461}
+{"call": 56597, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -1.0282542705535889, "best_so_far": 0.09763296693563461}
+{"call": 56598, "smiles": "CCN1CCN(c2ccc(N3CCC(C(=O)O)CC3)cc2)CC1", "score": -1.1041489839553833, "best_so_far": 0.09763296693563461}
+{"call": 56599, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2o1", "score": -1.0864715576171875, "best_so_far": 0.09763296693563461}
+{"call": 56600, "smiles": "OC1(Cc2ccccc2)CCC(Cc2ccc(Cl)cc2)CC1", "score": -1.4907275438308716, "best_so_far": 0.09763296693563461}
+{"call": 56601, "smiles": "C[C@@H]1C[C@H](C)C[NH+](Cc2ccc(C[NH+]3CCOCC3)cc2)C1", "score": -1.4406013488769531, "best_so_far": 0.09763296693563461}
+{"call": 56602, "smiles": "C[C@@H]1C[C@H](C)CN(C)C1", "score": -1.9086029529571533, "best_so_far": 0.09763296693563461}
+{"call": 56603, "smiles": "C[C@@H]1C[C@H](C)C[NH+](Cc2ccc(C[NH+]3CCOCC3)cc2)C1", "score": -1.484256386756897, "best_so_far": 0.09763296693563461}
+{"call": 56604, "smiles": "C[C@@H]1CN(C(=O)CNC(=O)c2ccccc2)C[C@H](C)O1", "score": -1.5572829246520996, "best_so_far": 0.09763296693563461}
+{"call": 56605, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2sccc2c1", "score": -0.9075784087181091, "best_so_far": 0.09763296693563461}
+{"call": 56606, "smiles": "C[C@@H]1CN(CCNC(=O)c2ccc(F)cc2F)C[C@H](C)O1", "score": -1.0925393104553223, "best_so_far": 0.09763296693563461}
+{"call": 56607, "smiles": "Cc1cc(CNC(=O)N2CC[NH+]3CCC[C@@H]3C2)ccc1Cl", "score": -0.9059638977050781, "best_so_far": 0.09763296693563461}
+{"call": 56608, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1636532545089722, "best_so_far": 0.09763296693563461}
+{"call": 56609, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1658471822738647, "best_so_far": 0.09763296693563461}
+{"call": 56610, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0419319868087769, "best_so_far": 0.09763296693563461}
+{"call": 56611, "smiles": "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.9015982747077942, "best_so_far": 0.09763296693563461}
+{"call": 56612, "smiles": "O=C(c1ccncc1)N1CCC(Oc2ccc(F)cc2Cl)CC1", "score": -0.9353421926498413, "best_so_far": 0.09763296693563461}
+{"call": 56613, "smiles": "O=C(Nc1ccccc1O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.9902092814445496, "best_so_far": 0.09763296693563461}
+{"call": 56614, "smiles": "Cc1nnc(N2CC[C@@H](NC(=O)[C@H]3CCC[C@H](C)C3)C2)s1", "score": -0.7624595761299133, "best_so_far": 0.09763296693563461}
+{"call": 56615, "smiles": "O=C(NC1CCN(c2ncccc2F)CC1)c1ccc(F)cc1", "score": -0.8614078164100647, "best_so_far": 0.09763296693563461}
+{"call": 56616, "smiles": "Cc1ccc(NC(=O)N[C@H]2CC[NH+]3CCC[C@@H]3C2)cc1F", "score": -1.0269156694412231, "best_so_far": 0.09763296693563461}
+{"call": 56617, "smiles": "Cc1cc(O)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.0835692882537842, "best_so_far": 0.09763296693563461}
+{"call": 56618, "smiles": "O=C(N[C@@H]1CCCCO1)N[C@@H]1CCC2(CCCC2)CCC1=O", "score": -1.5173975229263306, "best_so_far": 0.09763296693563461}
+{"call": 56619, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)nc1", "score": -1.0107048749923706, "best_so_far": 0.09763296693563461}
+{"call": 56620, "smiles": "C[C@@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.9601266384124756, "best_so_far": 0.09763296693563461}
+{"call": 56621, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3noc(C)n3)cc2)no1", "score": -1.1666744947433472, "best_so_far": 0.09763296693563461}
+{"call": 56622, "smiles": "CC(C)C(=O)N1CC[C@H](NC(=O)c2ccc(Br)cc2)C1", "score": -1.0566221475601196, "best_so_far": 0.09763296693563461}
+{"call": 56623, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1", "score": -1.1679637432098389, "best_so_far": 0.09763296693563461}
+{"call": 56624, "smiles": "Cc1ccc(N2CCC(N(C)C(=O)c3ccccc3)CC2)cc1", "score": -1.2641016244888306, "best_so_far": 0.09763296693563461}
+{"call": 56625, "smiles": "CN(C(=O)c1ccc(Cl)cc1)C1CCN(c2ccccc2)CC1", "score": -0.9915334582328796, "best_so_far": 0.09763296693563461}
+{"call": 56626, "smiles": "CN(C(=O)c1ccc(F)cc1)C1CCN(c2ccccc2)CC1", "score": -1.05429208278656, "best_so_far": 0.09763296693563461}
+{"call": 56627, "smiles": "CN(C(=O)c1cccnc1)[C@@H]1CCO[C@H](c2cccc(F)c2)C1", "score": -1.2140991687774658, "best_so_far": 0.09763296693563461}
+{"call": 56628, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9007492065429688, "best_so_far": 0.09763296693563461}
+{"call": 56629, "smiles": "Cc1csc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)c1", "score": -0.9541139602661133, "best_so_far": 0.09763296693563461}
+{"call": 56630, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9677972793579102, "best_so_far": 0.09763296693563461}
+{"call": 56631, "smiles": "O=C(NC1CCCC1)c1ccc(-c2nc3ccccc3[nH]2)cc1", "score": -1.0044302940368652, "best_so_far": 0.09763296693563461}
+{"call": 56632, "smiles": "C[C@H]1CCC[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.2547619342803955, "best_so_far": 0.09763296693563461}
+{"call": 56633, "smiles": "C[C@@H]1CCCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.186303973197937, "best_so_far": 0.09763296693563461}
+{"call": 56634, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1859811544418335, "best_so_far": 0.09763296693563461}
+{"call": 56635, "smiles": "C[C@H]1CCCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1785017251968384, "best_so_far": 0.09763296693563461}
+{"call": 56636, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2ccccc2F)C1", "score": -0.9753387570381165, "best_so_far": 0.09763296693563461}
+{"call": 56637, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ncccc1F", "score": -0.8312702775001526, "best_so_far": 0.09763296693563461}
+{"call": 56638, "smiles": "O=C(Nc1ccc(N2CCC[C@H](O)C2)cc1)c1ccccc1O", "score": -1.192387342453003, "best_so_far": 0.09763296693563461}
+{"call": 56639, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9641503691673279, "best_so_far": 0.09763296693563461}
+{"call": 56640, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.020158290863037, "best_so_far": 0.09763296693563461}
+{"call": 56641, "smiles": "O=C(Nc1ncccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7024494409561157, "best_so_far": 0.09763296693563461}
+{"call": 56642, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(O)cc2)CC1", "score": -1.0706814527511597, "best_so_far": 0.09763296693563461}
+{"call": 56643, "smiles": "Nc1ccc(N2CCC(C(=O)Nc3ccccc3I)CC2)cc1", "score": -0.855161190032959, "best_so_far": 0.09763296693563461}
+{"call": 56644, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0975514650344849, "best_so_far": 0.09763296693563461}
+{"call": 56645, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1", "score": -1.253943920135498, "best_so_far": 0.09763296693563461}
+{"call": 56646, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0805134773254395, "best_so_far": 0.09763296693563461}
+{"call": 56647, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.1012225151062012, "best_so_far": 0.09763296693563461}
+{"call": 56648, "smiles": "O=C(NC[C@@H](O)c1ccc(F)c(F)c1)c1cccc(F)c1", "score": -1.0023927688598633, "best_so_far": 0.09763296693563461}
+{"call": 56649, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2[nH]1", "score": -0.9139420390129089, "best_so_far": 0.09763296693563461}
+{"call": 56650, "smiles": "C[C@@H](Cc1ccc(F)c(Br)c1)NC(=O)c1ccccc1F", "score": -0.8308050632476807, "best_so_far": 0.09763296693563461}
+{"call": 56651, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.7093068361282349, "best_so_far": 0.09763296693563461}
+{"call": 56652, "smiles": "O=C(Nc1ccn(-c2ccc(Cl)c(Cl)c2)n1)c1cccs1", "score": -0.7979084849357605, "best_so_far": 0.09763296693563461}
+{"call": 56653, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1O", "score": -1.2456523180007935, "best_so_far": 0.09763296693563461}
+{"call": 56654, "smiles": "Cc1ccc(CNC(=O)c2ccc3scnc3c2)cc1F", "score": -0.8702566027641296, "best_so_far": 0.09763296693563461}
+{"call": 56655, "smiles": "O=C(NCc1ccc(F)c(F)c1)[C@@H]1CC[C@@H]2CCC[NH+]2C1", "score": -0.8910976648330688, "best_so_far": 0.09763296693563461}
+{"call": 56656, "smiles": "O=C(c1ccccc1O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.1215487718582153, "best_so_far": 0.09763296693563461}
+{"call": 56657, "smiles": "O=C1CCCN1CC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.220010757446289, "best_so_far": 0.09763296693563461}
+{"call": 56658, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3F)CC2)cc1", "score": -1.2781637907028198, "best_so_far": 0.09763296693563461}
+{"call": 56659, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3Cl)CC2)cc1", "score": -0.990210235118866, "best_so_far": 0.09763296693563461}
+{"call": 56660, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.976696789264679, "best_so_far": 0.09763296693563461}
+{"call": 56661, "smiles": "Cc1ncc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.8256410360336304, "best_so_far": 0.09763296693563461}
+{"call": 56662, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n[nH]1", "score": -1.0996490716934204, "best_so_far": 0.09763296693563461}
+{"call": 56663, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9971482157707214, "best_so_far": 0.09763296693563461}
+{"call": 56664, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8254838585853577, "best_so_far": 0.09763296693563461}
+{"call": 56665, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9457945227622986, "best_so_far": 0.09763296693563461}
+{"call": 56666, "smiles": "Nc1cccnc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.8810345530509949, "best_so_far": 0.09763296693563461}
+{"call": 56667, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.2041549682617188, "best_so_far": 0.09763296693563461}
+{"call": 56668, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8278107047080994, "best_so_far": 0.09763296693563461}
+{"call": 56669, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1", "score": -0.6699467301368713, "best_so_far": 0.09763296693563461}
+{"call": 56670, "smiles": "Cc1ccc(CNC(=O)N2CCCc3sccc32)cc1Cl", "score": -0.7543073296546936, "best_so_far": 0.09763296693563461}
+{"call": 56671, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CCc2[nH]ncc2C1", "score": -0.7927136421203613, "best_so_far": 0.09763296693563461}
+{"call": 56672, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)c(F)c2)s1)c1ccco1", "score": -0.7241788506507874, "best_so_far": 0.09763296693563461}
+{"call": 56673, "smiles": "O=C(Nc1nnc(-c2ccc(F)c(F)c2)s1)c1ccon1", "score": -0.8181950449943542, "best_so_far": 0.09763296693563461}
+{"call": 56674, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)c(F)c2)s1)c1ccc[nH]1", "score": -0.6635926961898804, "best_so_far": 0.09763296693563461}
+{"call": 56675, "smiles": "O=C(Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1)c1ccoc1", "score": -0.6627524495124817, "best_so_far": 0.09763296693563461}
+{"call": 56676, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9835672378540039, "best_so_far": 0.09763296693563461}
+{"call": 56677, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0606309175491333, "best_so_far": 0.09763296693563461}
+{"call": 56678, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9233830571174622, "best_so_far": 0.09763296693563461}
+{"call": 56679, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9793960452079773, "best_so_far": 0.09763296693563461}
+{"call": 56680, "smiles": "O=C(NCc1ccc(Cl)c(O)c1)c1ccc2occc2c1", "score": -1.0715194940567017, "best_so_far": 0.09763296693563461}
+{"call": 56681, "smiles": "O=C(NCCc1ccc(F)c(F)c1)c1cccc(Cl)c1F", "score": -0.78121417760849, "best_so_far": 0.09763296693563461}
+{"call": 56682, "smiles": "Cc1cc(CNC(=O)c2ccc3cc[nH]c3c2)ccc1F", "score": -1.138798713684082, "best_so_far": 0.09763296693563461}
+{"call": 56683, "smiles": "Cc1cc(N)ccc1C(=O)NCCc1ccc(F)c(F)c1", "score": -0.9679549932479858, "best_so_far": 0.09763296693563461}
+{"call": 56684, "smiles": "O=C(Nc1ccccc1Cl)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8814130425453186, "best_so_far": 0.09763296693563461}
+{"call": 56685, "smiles": "Cc1ccc([C@@H]2CCCN(C(=O)Nc3ccccc3C)C2)cc1", "score": -1.095152497291565, "best_so_far": 0.09763296693563461}
+{"call": 56686, "smiles": "O=C(Nc1ccccc1O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0652738809585571, "best_so_far": 0.09763296693563461}
+{"call": 56687, "smiles": "O=C(Nc1ccccc1Cl)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.7991411685943604, "best_so_far": 0.09763296693563461}
+{"call": 56688, "smiles": "O=C(Nc1ncccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "score": -0.7655724287033081, "best_so_far": 0.09763296693563461}
+{"call": 56689, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ncccc3Cl)CC2)cc1", "score": -0.9356151819229126, "best_so_far": 0.09763296693563461}
+{"call": 56690, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9789159297943115, "best_so_far": 0.09763296693563461}
+{"call": 56691, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ncccc3O)CC2)cc1", "score": -1.1259887218475342, "best_so_far": 0.09763296693563461}
+{"call": 56692, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nc[nH]c2c1", "score": -0.7435786724090576, "best_so_far": 0.09763296693563461}
+{"call": 56693, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2ncsc2c1", "score": -0.6707115769386292, "best_so_far": 0.09763296693563461}
+{"call": 56694, "smiles": "Cc1ccc(CNC(=O)c2cc3ccccc3o2)cc1C", "score": -1.2026824951171875, "best_so_far": 0.09763296693563461}
+{"call": 56695, "smiles": "Cc1ccc(CNC(=O)[C@H]2C[C@H]2C2CCOCC2)cc1C", "score": -1.1840704679489136, "best_so_far": 0.09763296693563461}
+{"call": 56696, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1604639291763306, "best_so_far": 0.09763296693563461}
+{"call": 56697, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Br)cc1", "score": -0.9459100961685181, "best_so_far": 0.09763296693563461}
+{"call": 56698, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCC2(CCOCC2)C1", "score": -1.5088258981704712, "best_so_far": 0.09763296693563461}
+{"call": 56699, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCC[C@@H]3F)CC2)cc1", "score": -0.9584792852401733, "best_so_far": 0.09763296693563461}
+{"call": 56700, "smiles": "O=C(NCc1cccc(Cl)c1)N1CCC2(CCOCC2)C1", "score": -1.506827473640442, "best_so_far": 0.09763296693563461}
+{"call": 56701, "smiles": "CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "score": -1.170292615890503, "best_so_far": 0.09763296693563461}
+{"call": 56702, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.7524852156639099, "best_so_far": 0.09763296693563461}
+{"call": 56703, "smiles": "C[C@@H](CC(=O)NCc1ccc(O)cc1)c1ccc(F)cc1", "score": -1.5402144193649292, "best_so_far": 0.09763296693563461}
+{"call": 56704, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2502866983413696, "best_so_far": 0.09763296693563461}
+{"call": 56705, "smiles": "O=C(Cc1ccccc1)NC[C@@H](O)Cc1ccc(O)cc1", "score": -1.595604419708252, "best_so_far": 0.09763296693563461}
+{"call": 56706, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5077334642410278, "best_so_far": 0.09763296693563461}
+{"call": 56707, "smiles": "Cc1cc(N)ccc1C(=O)NCc1ccc2c(c1)CCC2", "score": -1.0080766677856445, "best_so_far": 0.09763296693563461}
+{"call": 56708, "smiles": "O=C(NC1CCC(=O)C1c1ccccc1)c1ccccc1Br", "score": -1.0069111585617065, "best_so_far": 0.09763296693563461}
+{"call": 56709, "smiles": "Cc1cc(N)ccc1NC(=O)N1CCC[C@H](C(F)(F)F)C1", "score": -0.8204068541526794, "best_so_far": 0.09763296693563461}
+{"call": 56710, "smiles": "Cc1ccc(NC(=O)c2ccc(C3CCOCC3)cc2)c(C)c1", "score": -1.121064305305481, "best_so_far": 0.09763296693563461}
+{"call": 56711, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.102838158607483, "best_so_far": 0.09763296693563461}
+{"call": 56712, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)nc1Br", "score": -0.8273990750312805, "best_so_far": 0.09763296693563461}
+{"call": 56713, "smiles": "Cc1ccccc1NC(=O)C1(c2ccc(F)cc2)CCOCC1", "score": -1.4633889198303223, "best_so_far": 0.09763296693563461}
+{"call": 56714, "smiles": "C[C@H]1C[NH+](C)CC[C@H]1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.8276089429855347, "best_so_far": 0.09763296693563461}
+{"call": 56715, "smiles": "CCCC[NH+]1CCC(NC(=O)C2CCC3(CCCC3)CC2)CC1", "score": -1.4683679342269897, "best_so_far": 0.09763296693563461}
+{"call": 56716, "smiles": "O=C(C[C@@H]1CCCCO1)N[C@H]1CCCC[C@@H]1c1ccccc1F", "score": -1.2173964977264404, "best_so_far": 0.09763296693563461}
+{"call": 56717, "smiles": "Cc1ccc(-c2noc(-c3ccc(-c4ccc(C#N)cc4)cc3)n2)cc1", "score": -0.8004364967346191, "best_so_far": 0.09763296693563461}
+{"call": 56718, "smiles": "O=C(CCc1ccc(I)cc1)NCc1ccc(Br)cc1Cl", "score": -0.8310933709144592, "best_so_far": 0.09763296693563461}
+{"call": 56719, "smiles": "CC(C)C(=O)N1CCC(NC(=O)c2cc(Cl)ccc2F)CC1", "score": -0.679768443107605, "best_so_far": 0.09763296693563461}
+{"call": 56720, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.881831705570221, "best_so_far": 0.09763296693563461}
+{"call": 56721, "smiles": "Cc1nc2cc(CNC(=O)c3ccc(Br)cc3)ccc2o1", "score": -0.9909031987190247, "best_so_far": 0.09763296693563461}
+{"call": 56722, "smiles": "c1ccc(C[NH+]2CCC(c3nnnn3-c3ccccc3)CC2)cc1", "score": -1.0941917896270752, "best_so_far": 0.09763296693563461}
+{"call": 56723, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "score": -1.0694656372070312, "best_so_far": 0.09763296693563461}
+{"call": 56724, "smiles": "CC1CN(Cc2ccc(F)cc2)C(Cc2ccccc2)CN1", "score": -1.2550652027130127, "best_so_far": 0.09763296693563461}
+{"call": 56725, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0315344333648682, "best_so_far": 0.09763296693563461}
+{"call": 56726, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0489399433135986, "best_so_far": 0.09763296693563461}
+{"call": 56727, "smiles": "O=C(Cc1ccc([O-])c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7368907332420349, "best_so_far": 0.09763296693563461}
+{"call": 56728, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cs1", "score": -1.0639594793319702, "best_so_far": 0.09763296693563461}
+{"call": 56729, "smiles": "O=C(NC1CCN(C(=O)CCCF)CC1)c1ccc(Cl)cc1", "score": -1.2232565879821777, "best_so_far": 0.09763296693563461}
+{"call": 56730, "smiles": "Cc1ccc(NC(=O)NCC[NH+]2CCCC2)nc1", "score": -1.6305946111679077, "best_so_far": 0.09763296693563461}
+{"call": 56731, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.1105592250823975, "best_so_far": 0.09763296693563461}
+{"call": 56732, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1C", "score": -0.8746694326400757, "best_so_far": 0.09763296693563461}
+{"call": 56733, "smiles": "Cc1ccc(CC(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1", "score": -1.1948177814483643, "best_so_far": 0.09763296693563461}
+{"call": 56734, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.5668277144432068, "best_so_far": 0.09763296693563461}
+{"call": 56735, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.804496169090271, "best_so_far": 0.09763296693563461}
+{"call": 56736, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4165290594100952, "best_so_far": 0.09763296693563461}
+{"call": 56737, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "score": -1.2027993202209473, "best_so_far": 0.09763296693563461}
+{"call": 56738, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4654194116592407, "best_so_far": 0.09763296693563461}
+{"call": 56739, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.529617965221405, "best_so_far": 0.09763296693563461}
+{"call": 56740, "smiles": "c1ccc(Cc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1", "score": -1.2512803077697754, "best_so_far": 0.09763296693563461}
+{"call": 56741, "smiles": "Cc1ccc(-c2nc(-c3ccc(OC(C)C)cc3)no2)cc1", "score": -1.1655775308609009, "best_so_far": 0.09763296693563461}
+{"call": 56742, "smiles": "c1ccc(Oc2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1", "score": -1.3154783248901367, "best_so_far": 0.09763296693563461}
+{"call": 56743, "smiles": "Cn1ncc(-c2nc(-c3cccc(Cl)c3)no2)c1-c1ccc(F)cc1", "score": -0.3552710711956024, "best_so_far": 0.09763296693563461}
+{"call": 56744, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.1838111877441406, "best_so_far": 0.09763296693563461}
+{"call": 56745, "smiles": "C[C@@H]1CC[NH+](C[C@H]2CCN(C(=O)c3ccc(Cl)cc3)C2)C1", "score": -1.0968921184539795, "best_so_far": 0.09763296693563461}
+{"call": 56746, "smiles": "CC(C)(O)C[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.5116347074508667, "best_so_far": 0.09763296693563461}
+{"call": 56747, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)cn1", "score": -1.0462344884872437, "best_so_far": 0.09763296693563461}
+{"call": 56748, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1906685829162598, "best_so_far": 0.09763296693563461}
+{"call": 56749, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3628602027893066, "best_so_far": 0.09763296693563461}
+{"call": 56750, "smiles": "CCCCc1ccc(NC(=O)C(=O)N2CC[NH2+][C@@H](C)C2)cc1", "score": -1.3516020774841309, "best_so_far": 0.09763296693563461}
+{"call": 56751, "smiles": "Cc1ccc([C@@H]2OCC[C@H]2NC(=O)c2cc(C)[nH]n2)cc1", "score": -1.184804081916809, "best_so_far": 0.09763296693563461}
+{"call": 56752, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1853537559509277, "best_so_far": 0.09763296693563461}
+{"call": 56753, "smiles": "Cc1ccc(-c2ccc(NC(=O)c3ccccc3F)cc2)cc1", "score": -1.217766284942627, "best_so_far": 0.09763296693563461}
+{"call": 56754, "smiles": "Cc1nc(-c2ccc(NC(=O)[C@H]3CC[C@@H](F)C3)cc2)no1", "score": -1.018545389175415, "best_so_far": 0.09763296693563461}
+{"call": 56755, "smiles": "CN1CCN(Cc2ccc(Oc3ccc(I)cc3)cc2)CC1", "score": -1.2977862358093262, "best_so_far": 0.09763296693563461}
+{"call": 56756, "smiles": "C[C@H](C(=O)NC[C@H]([NH3+])c1ccccc1)c1ccc(F)cc1", "score": -1.2818825244903564, "best_so_far": 0.09763296693563461}
+{"call": 56757, "smiles": "O=C(CC[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1", "score": -1.5257487297058105, "best_so_far": 0.09763296693563461}
+{"call": 56758, "smiles": "O=C(CC[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1", "score": -1.510390281677246, "best_so_far": 0.09763296693563461}
+{"call": 56759, "smiles": "C[C@@H]1CCC[NH+](CCNC(=O)CCc2cccc(Br)c2)C1", "score": -1.4468774795532227, "best_so_far": 0.09763296693563461}
+{"call": 56760, "smiles": "Cc1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(C)c1", "score": -1.035880446434021, "best_so_far": 0.09763296693563461}
+{"call": 56761, "smiles": "c1ccc(Oc2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1", "score": -1.3102281093597412, "best_so_far": 0.09763296693563461}
+{"call": 56762, "smiles": "c1ccc(Oc2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1", "score": -1.3102203607559204, "best_so_far": 0.09763296693563461}
+{"call": 56763, "smiles": "N#Cc1ccc(-c2nc(-c3ccccc3)no2)c(-c2ccc(F)cc2)c1", "score": -0.7889837026596069, "best_so_far": 0.09763296693563461}
+{"call": 56764, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.4520167112350464, "best_so_far": 0.09763296693563461}
+{"call": 56765, "smiles": "O=C(c1cccc(F)c1)N1CCN(C(=O)c2ccon2)CC1", "score": -1.1022634506225586, "best_so_far": 0.09763296693563461}
+{"call": 56766, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n[nH]1", "score": -1.1097644567489624, "best_so_far": 0.09763296693563461}
+{"call": 56767, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c1", "score": -0.9623479843139648, "best_so_far": 0.09763296693563461}
+{"call": 56768, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8251986503601074, "best_so_far": 0.09763296693563461}
+{"call": 56769, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9275325536727905, "best_so_far": 0.09763296693563461}
+{"call": 56770, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5078025460243225, "best_so_far": 0.09763296693563461}
+{"call": 56771, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5327895879745483, "best_so_far": 0.09763296693563461}
+{"call": 56772, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1376177072525024, "best_so_far": 0.09763296693563461}
+{"call": 56773, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.2762335538864136, "best_so_far": 0.09763296693563461}
+{"call": 56774, "smiles": "Cn1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n1", "score": -1.1522146463394165, "best_so_far": 0.09763296693563461}
+{"call": 56775, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.8737403154373169, "best_so_far": 0.09763296693563461}
+{"call": 56776, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.72891765832901, "best_so_far": 0.09763296693563461}
+{"call": 56777, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8060944676399231, "best_so_far": 0.09763296693563461}
+{"call": 56778, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8670742511749268, "best_so_far": 0.09763296693563461}
+{"call": 56779, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c1", "score": -0.7981155514717102, "best_so_far": 0.09763296693563461}
+{"call": 56780, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1", "score": -0.8283061385154724, "best_so_far": 0.09763296693563461}
+{"call": 56781, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.818766713142395, "best_so_far": 0.09763296693563461}
+{"call": 56782, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2cc[nH]c2)CC1", "score": -1.4776692390441895, "best_so_far": 0.09763296693563461}
+{"call": 56783, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289075255393982, "best_so_far": 0.09763296693563461}
+{"call": 56784, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(C)c3)CC2)nc1", "score": -0.7601227760314941, "best_so_far": 0.09763296693563461}
+{"call": 56785, "smiles": "Cc1ccc(CC(=O)N2CCN(c3nc(C)cc(C)n3)CC2)cc1", "score": -0.7339699268341064, "best_so_far": 0.09763296693563461}
+{"call": 56786, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1F", "score": -0.7310337424278259, "best_so_far": 0.09763296693563461}
+{"call": 56787, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1C", "score": -0.7956715226173401, "best_so_far": 0.09763296693563461}
+{"call": 56788, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cccc2sccc12", "score": -0.8220797777175903, "best_so_far": 0.09763296693563461}
+{"call": 56789, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nc[nH]c2c1", "score": -0.940864086151123, "best_so_far": 0.09763296693563461}
+{"call": 56790, "smiles": "C[C@H]1CCCCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0978949069976807, "best_so_far": 0.09763296693563461}
+{"call": 56791, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)nc1F", "score": -0.8594836592674255, "best_so_far": 0.09763296693563461}
+{"call": 56792, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0882396697998047, "best_so_far": 0.09763296693563461}
+{"call": 56793, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1838759183883667, "best_so_far": 0.09763296693563461}
+{"call": 56794, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1221405267715454, "best_so_far": 0.09763296693563461}
+{"call": 56795, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1723055839538574, "best_so_far": 0.09763296693563461}
+{"call": 56796, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6258730888366699, "best_so_far": 0.09763296693563461}
+{"call": 56797, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39139747619628906, "best_so_far": 0.09763296693563461}
+{"call": 56798, "smiles": "O=C(c1c(O)ccc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6185824275016785, "best_so_far": 0.09763296693563461}
+{"call": 56799, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5553677082061768, "best_so_far": 0.09763296693563461}
+{"call": 56800, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5332866311073303, "best_so_far": 0.09763296693563461}
+{"call": 56801, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6258672475814819, "best_so_far": 0.09763296693563461}
+{"call": 56802, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.5489272475242615, "best_so_far": 0.09763296693563461}
+{"call": 56803, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c4cccnc34)CC2)cc1", "score": -0.46070596575737, "best_so_far": 0.09763296693563461}
+{"call": 56804, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289084792137146, "best_so_far": 0.09763296693563461}
+{"call": 56805, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.7875505089759827, "best_so_far": 0.09763296693563461}
+{"call": 56806, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(N)cc3)CC2)cc1F", "score": -0.8118232488632202, "best_so_far": 0.09763296693563461}
+{"call": 56807, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(F)c3)CC2)cc1", "score": -0.8606600165367126, "best_so_far": 0.09763296693563461}
+{"call": 56808, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(C)c3)CC2)cc1", "score": -0.787726104259491, "best_so_far": 0.09763296693563461}
+{"call": 56809, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6592351794242859, "best_so_far": 0.09763296693563461}
+{"call": 56810, "smiles": "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.589184582233429, "best_so_far": 0.09763296693563461}
+{"call": 56811, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7289254069328308, "best_so_far": 0.09763296693563461}
+{"call": 56812, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.875072717666626, "best_so_far": 0.09763296693563461}
+{"call": 56813, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6726056933403015, "best_so_far": 0.09763296693563461}
+{"call": 56814, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6002629995346069, "best_so_far": 0.09763296693563461}
+{"call": 56815, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(C)c3)CC2)cc1", "score": -0.9702774882316589, "best_so_far": 0.09763296693563461}
+{"call": 56816, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.793704092502594, "best_so_far": 0.09763296693563461}
+{"call": 56817, "smiles": "Cc1ccc(CC(=O)N2CCN(c3nc(C)cc(C)n3)CC2)cc1", "score": -0.733936607837677, "best_so_far": 0.09763296693563461}
+{"call": 56818, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.5943347215652466, "best_so_far": 0.09763296693563461}
+{"call": 56819, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1", "score": -1.0349433422088623, "best_so_far": 0.09763296693563461}
+{"call": 56820, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7412886619567871, "best_so_far": 0.09763296693563461}
+{"call": 56821, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)cc1C", "score": -0.9237503409385681, "best_so_far": 0.09763296693563461}
+{"call": 56822, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.8171154856681824, "best_so_far": 0.09763296693563461}
+{"call": 56823, "smiles": "Cc1ccc(CC(=O)N2CCN(c3cc(F)cc(F)c3)CC2)cc1", "score": -0.835748016834259, "best_so_far": 0.09763296693563461}
+{"call": 56824, "smiles": "O=CNc1ccc(-c2ccc(F)cc2)cc1", "score": -1.6733109951019287, "best_so_far": 0.09763296693563461}
+{"call": 56825, "smiles": "CCc1ccc(NC(=O)c2cccc(N=C(C)O)c2)cc1", "score": -1.4397717714309692, "best_so_far": 0.09763296693563461}
+{"call": 56826, "smiles": "O=Cc1c(F)cc(F)cc1F", "score": -1.5191258192062378, "best_so_far": 0.09763296693563461}
+{"call": 56827, "smiles": "CNC(=O)N1CC(c2ccccc2)C1", "score": -1.7598448991775513, "best_so_far": 0.09763296693563461}
+{"call": 56828, "smiles": "CN", "score": -2.3972628116607666, "best_so_far": 0.09763296693563461}
+{"call": 56829, "smiles": "CC(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.720433235168457, "best_so_far": 0.09763296693563461}
+{"call": 56830, "smiles": "NC(=O)N1CCCCC1", "score": -1.971482276916504, "best_so_far": 0.09763296693563461}
+{"call": 56831, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
+{"call": 56832, "smiles": "CNC(=O)c1cc(C)oc1C", "score": -1.8299448490142822, "best_so_far": 0.09763296693563461}
+{"call": 56833, "smiles": "C[NH+]1CC(C(=O)N2CCC3=CC=C3C2)C1", "score": -1.5090125799179077, "best_so_far": 0.09763296693563461}
+{"call": 56834, "smiles": "CNC(C)=O", "score": -2.2357938289642334, "best_so_far": 0.09763296693563461}
+{"call": 56835, "smiles": "CC1(C)C[NH+]1C[C@H]1CCCC[NH+]1Cc1ccc(F)cc1", "score": -1.2669661045074463, "best_so_far": 0.09763296693563461}
+{"call": 56836, "smiles": "Fc1ccccc1", "score": -2.140800714492798, "best_so_far": 0.09763296693563461}
+{"call": 56837, "smiles": "CNC(=O)c1ccc2c(c1)CCCC2", "score": -1.698994755744934, "best_so_far": 0.09763296693563461}
+{"call": 56838, "smiles": "NC(=O)CO", "score": -2.1919689178466797, "best_so_far": 0.09763296693563461}
+{"call": 56839, "smiles": "O=CN(Cc1ccccc1)c1ccccc1", "score": -1.7661263942718506, "best_so_far": 0.09763296693563461}
+{"call": 56840, "smiles": "NC(=O)N1CCNCC1", "score": -1.9503298997879028, "best_so_far": 0.09763296693563461}
+{"call": 56841, "smiles": "NC(=O)C(=O)N1CCCC[C@H]1c1ccccc1", "score": -1.6561279296875, "best_so_far": 0.09763296693563461}
+{"call": 56842, "smiles": "NC(=O)N1CCCC1", "score": -2.0166635513305664, "best_so_far": 0.09763296693563461}
+{"call": 56843, "smiles": "c1ccccc1", "score": -2.216959238052368, "best_so_far": 0.09763296693563461}
+{"call": 56844, "smiles": "O=C(CCc1ccccc1)Nc1ccccc1", "score": -1.7633388042449951, "best_so_far": 0.09763296693563461}
+{"call": 56845, "smiles": "Cc1nc(-c2ccc(NC(=O)c3cc4ccc3-4)cc2)no1", "score": -1.0243149995803833, "best_so_far": 0.09763296693563461}
+{"call": 56846, "smiles": "NC(=O)N1CCCC1c1ccc(F)cc1", "score": -1.499925971031189, "best_so_far": 0.09763296693563461}
+{"call": 56847, "smiles": "NC(=O)N1CCNCC1", "score": -1.9505914449691772, "best_so_far": 0.09763296693563461}
+{"call": 56848, "smiles": "Cc1ccc(F)cc1", "score": -2.0525314807891846, "best_so_far": 0.09763296693563461}
+{"call": 56849, "smiles": "C[C@@H]1C[C@@H](NC=O)CC1c1ccccc1", "score": -1.763153076171875, "best_so_far": 0.09763296693563461}
+{"call": 56850, "smiles": "Cc1cc(C(=O)NC2CCC2)no1", "score": -1.7841708660125732, "best_so_far": 0.09763296693563461}
+{"call": 56851, "smiles": "O=CNC1CC[NH+](CC2CCCCC2)CC1", "score": -1.740082859992981, "best_so_far": 0.09763296693563461}
+{"call": 56852, "smiles": "NC(=O)c1cccnc1", "score": -1.9770950078964233, "best_so_far": 0.09763296693563461}
+{"call": 56853, "smiles": "O=C(NC1CCCCC1)c1ccc2c(c1)OCCO2", "score": -1.565686583518982, "best_so_far": 0.09763296693563461}
+{"call": 56854, "smiles": "O=C(NC1(c2ccc(F)cc2)CCC1)c1ccc(F)cc1", "score": -1.3551603555679321, "best_so_far": 0.09763296693563461}
+{"call": 56855, "smiles": "NC=O", "score": -2.3617231845855713, "best_so_far": 0.09763296693563461}
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+{"call": 56857, "smiles": "CCc1ccc(C2(C)CN(C=O)C2)cc1", "score": -1.7832486629486084, "best_so_far": 0.09763296693563461}
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+{"call": 56981, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.4571038484573364, "best_so_far": 0.09763296693563461}
+{"call": 56982, "smiles": "O=C(N[C@H]1CC(=O)N(c2ccccc2)C1)c1ccccc1Cl", "score": -1.096137523651123, "best_so_far": 0.09763296693563461}
+{"call": 56983, "smiles": "O=C(C1CCNc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.7215932607650757, "best_so_far": 0.09763296693563461}
+{"call": 56984, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1", "score": -1.4361798763275146, "best_so_far": 0.09763296693563461}
+{"call": 56985, "smiles": "C[C@@H]1CN(C=O)C[C@H](C)O1", "score": -1.9426816701889038, "best_so_far": 0.09763296693563461}
+{"call": 56986, "smiles": "CC1CN(C(=O)Nc2ccc(C(=O)O)cc2)CC(C)O1", "score": -1.4950637817382812, "best_so_far": 0.09763296693563461}
+{"call": 56987, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@H](C)O1", "score": -1.0310335159301758, "best_so_far": 0.09763296693563461}
+{"call": 56988, "smiles": "C[NH+]1CCN(CCNC(=O)C(C)(C)c2ccccc2)CC1", "score": -1.5306651592254639, "best_so_far": 0.09763296693563461}
+{"call": 56989, "smiles": "C[C@H]1CCC[NH+](CCNC(=O)C(C)(C)[NH+]2CCCCC2)C1", "score": -1.4881786108016968, "best_so_far": 0.09763296693563461}
+{"call": 56990, "smiles": "CC(O)CCC[NH+]1CCN(C(=O)C(C)(C)c2ccc(O)cc2)CC1", "score": -1.221205711364746, "best_so_far": 0.09763296693563461}
+{"call": 56991, "smiles": "CC(C)(C(=O)N[C@H]1CCOC2(CCOCC2)C1)c1ccc(F)cc1", "score": -1.3586283922195435, "best_so_far": 0.09763296693563461}
+{"call": 56992, "smiles": "Oc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.335846185684204, "best_so_far": 0.09763296693563461}
+{"call": 56993, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.45059335231781, "best_so_far": 0.09763296693563461}
+{"call": 56994, "smiles": "CC1CCC(c2ccc(OCc3ccc(Br)cc3)cc2)CC1", "score": -1.0998094081878662, "best_so_far": 0.09763296693563461}
+{"call": 56995, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1nc2ccccc2s1", "score": -1.0682387351989746, "best_so_far": 0.09763296693563461}
+{"call": 56996, "smiles": "O=C(c1ccc(O)cc1)N1CC[NH+](Cc2ccccc2Br)CC1", "score": -1.0479001998901367, "best_so_far": 0.09763296693563461}
+{"call": 56997, "smiles": "Cc1ncsc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2F)C1", "score": -0.763178825378418, "best_so_far": 0.09763296693563461}
+{"call": 56998, "smiles": "O=C(N[C@H]1CC[C@@H](F)C1)c1csc(-c2ccc(F)cc2)n1", "score": -0.8586555123329163, "best_so_far": 0.09763296693563461}
+{"call": 56999, "smiles": "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.3569022417068481, "best_so_far": 0.09763296693563461}
+{"call": 57000, "smiles": "Fc1ccccc1-c1ocnc1-c1nc(CC2CCCCC2)no1", "score": -0.7899488210678101, "best_so_far": 0.09763296693563461}
+{"call": 57001, "smiles": "Fc1ccccc1-c1noc(C[NH+]2CC[C@@H](c3ccccc3)C2)n1", "score": -1.0042768716812134, "best_so_far": 0.09763296693563461}
+{"call": 57002, "smiles": "Cc1cccc(O[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)c1", "score": -1.058869481086731, "best_so_far": 0.09763296693563461}
+{"call": 57003, "smiles": "c1ccc(Cc2nc(-c3nc(C4CCCCCC4)no3)cs2)cc1", "score": -1.0565719604492188, "best_so_far": 0.09763296693563461}
+{"call": 57004, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.456502765417099, "best_so_far": 0.09763296693563461}
+{"call": 57005, "smiles": "Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", "score": -1.213087558746338, "best_so_far": 0.09763296693563461}
+{"call": 57006, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(O)c(F)c3)CC2)cc1", "score": -1.0139907598495483, "best_so_far": 0.09763296693563461}
+{"call": 57007, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4535664916038513, "best_so_far": 0.09763296693563461}
+{"call": 57008, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1", "score": -1.0128259658813477, "best_so_far": 0.09763296693563461}
+{"call": 57009, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)c(F)c1)c1ccccc1", "score": -1.4880083799362183, "best_so_far": 0.09763296693563461}
+{"call": 57010, "smiles": "CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)c(O)c2)C1", "score": -1.0393023490905762, "best_so_far": 0.09763296693563461}
+{"call": 57011, "smiles": "Cc1nnc(CNC(=O)Cc2ccc(C)c(Br)c2)s1", "score": -0.8142161965370178, "best_so_far": 0.09763296693563461}
+{"call": 57012, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1cccc(F)c1", "score": -1.3710987567901611, "best_so_far": 0.09763296693563461}
+{"call": 57013, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.022857427597046, "best_so_far": 0.09763296693563461}
+{"call": 57014, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1cccc(I)c1", "score": -0.9122883081436157, "best_so_far": 0.09763296693563461}
+{"call": 57015, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1", "score": -1.399127721786499, "best_so_far": 0.09763296693563461}
+{"call": 57016, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.12620210647583, "best_so_far": 0.09763296693563461}
+{"call": 57017, "smiles": "O=C(Nc1cccc(F)c1)N1CCN(c2ccccc2F)CC1", "score": -0.9751504063606262, "best_so_far": 0.09763296693563461}
+{"call": 57018, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1", "score": -0.9986101984977722, "best_so_far": 0.09763296693563461}
+{"call": 57019, "smiles": "Cc1cccc(N2CCN(C=O)CC2)c1", "score": -1.72227942943573, "best_so_far": 0.09763296693563461}
+{"call": 57020, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5206744074821472, "best_so_far": 0.09763296693563461}
+{"call": 57021, "smiles": "CC(c1ccc(O)cc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.1768039464950562, "best_so_far": 0.09763296693563461}
+{"call": 57022, "smiles": "Nc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.1576309204101562, "best_so_far": 0.09763296693563461}
+{"call": 57023, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45831435918807983, "best_so_far": 0.09763296693563461}
+{"call": 57024, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2F)C1)[C@@H]1CCCOC1", "score": -0.9409776926040649, "best_so_far": 0.09763296693563461}
+{"call": 57025, "smiles": "Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3Cl)CC2)cn1", "score": -0.7305446267127991, "best_so_far": 0.09763296693563461}
+{"call": 57026, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9741624593734741, "best_so_far": 0.09763296693563461}
+{"call": 57027, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(O)cc1O", "score": -1.4238636493682861, "best_so_far": 0.09763296693563461}
+{"call": 57028, "smiles": "Cc1cc(OCc2nc(-c3ccccc3Cl)no2)ccc1Cl", "score": -0.7910114526748657, "best_so_far": 0.09763296693563461}
+{"call": 57029, "smiles": "Cc1ccccc1-c1noc(COc2ccc(F)c(Cl)c2)n1", "score": -0.8662592768669128, "best_so_far": 0.09763296693563461}
+{"call": 57030, "smiles": "Clc1ccccc1-c1noc(Cc2nc(-c3ccccc3)no2)n1", "score": -0.8389257192611694, "best_so_far": 0.09763296693563461}
+{"call": 57031, "smiles": "Fc1ccccc1Cc1nc(-c2ccco2)no1", "score": -1.499763011932373, "best_so_far": 0.09763296693563461}
+{"call": 57032, "smiles": "O=C(Cc1ccc(F)c(F)c1)N[C@H]1CCCC2(CCCCCC2)C1", "score": -1.0667681694030762, "best_so_far": 0.09763296693563461}
+{"call": 57033, "smiles": "Cc1nc(CNC(=O)Cc2ccc(Cl)c(Br)c2)cs1", "score": -0.8359522819519043, "best_so_far": 0.09763296693563461}
+{"call": 57034, "smiles": "Cc1ccc(CNC(=O)Cc2ccc(F)c(Br)c2)s1", "score": -1.0926262140274048, "best_so_far": 0.09763296693563461}
+{"call": 57035, "smiles": "Cc1nnc(SCC(=O)Nc2ccc(F)c(F)c2)s1", "score": -0.8286736607551575, "best_so_far": 0.09763296693563461}
+{"call": 57036, "smiles": "O=C(Nc1ccc(O)cc1)[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "score": -1.1614224910736084, "best_so_far": 0.09763296693563461}
+{"call": 57037, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.0082024335861206, "best_so_far": 0.09763296693563461}
+{"call": 57038, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0367283821105957, "best_so_far": 0.09763296693563461}
+{"call": 57039, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1305040121078491, "best_so_far": 0.09763296693563461}
+{"call": 57040, "smiles": "[NH3+][C@H]1C[C@H](NC(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)C1", "score": -1.1631431579589844, "best_so_far": 0.09763296693563461}
+{"call": 57041, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9835618138313293, "best_so_far": 0.09763296693563461}
+{"call": 57042, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903701305389404, "best_so_far": 0.09763296693563461}
+{"call": 57043, "smiles": "Nc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.4004076719284058, "best_so_far": 0.09763296693563461}
+{"call": 57044, "smiles": "Fc1ccccc1-c1noc(C[NH+]2CC[C@H](c3ccccc3)C2)n1", "score": -0.9953210949897766, "best_so_far": 0.09763296693563461}
+{"call": 57045, "smiles": "Clc1ccccc1Cc1noc(-c2ccc(-c3ccccc3)o2)n1", "score": -0.951850175857544, "best_so_far": 0.09763296693563461}
+{"call": 57046, "smiles": "Clc1ccccc1-c1noc([C@@H]2CCC[NH+]2Cc2ccccc2)n1", "score": -0.9218645095825195, "best_so_far": 0.09763296693563461}
+{"call": 57047, "smiles": "Fc1ccccc1N1CC[NH+](Cc2nc(-c3cccs3)no2)CC1", "score": -0.8937373161315918, "best_so_far": 0.09763296693563461}
+{"call": 57048, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.49317577481269836, "best_so_far": 0.09763296693563461}
+{"call": 57049, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5197902917861938, "best_so_far": 0.09763296693563461}
+{"call": 57050, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5973588824272156, "best_so_far": 0.09763296693563461}
+{"call": 57051, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ncccc12", "score": -0.4013335108757019, "best_so_far": 0.09763296693563461}
+{"call": 57052, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.527246356010437, "best_so_far": 0.09763296693563461}
+{"call": 57053, "smiles": "O=C(c1ccc2ccc(Cl)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6120141744613647, "best_so_far": 0.09763296693563461}
+{"call": 57054, "smiles": "O=C(c1ccc2ccc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5892350077629089, "best_so_far": 0.09763296693563461}
+{"call": 57055, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5497652292251587, "best_so_far": 0.09763296693563461}
+{"call": 57056, "smiles": "O=C(NC1(c2ccc(F)cc2Cl)CC1)c1ccc(Cl)cn1", "score": -0.6670581698417664, "best_so_far": 0.09763296693563461}
+{"call": 57057, "smiles": "Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3Cl)CC2)nn1", "score": -0.6055631041526794, "best_so_far": 0.09763296693563461}
+{"call": 57058, "smiles": "Cc1nn(C)cc1C(=O)NC1(c2ccc(Cl)cc2F)CC1", "score": -0.6664398908615112, "best_so_far": 0.09763296693563461}
+{"call": 57059, "smiles": "O=C(NC1(c2ccc(Cl)cc2F)CC1)c1ccc(O)cn1", "score": -0.9547036290168762, "best_so_far": 0.09763296693563461}
+{"call": 57060, "smiles": "Cc1ccccc1-c1noc(COc2ccc(Cl)c(Cl)c2)n1", "score": -0.802580714225769, "best_so_far": 0.09763296693563461}
+{"call": 57061, "smiles": "Cc1cc(OCc2nc(-c3ccccc3Cl)no2)ccc1Cl", "score": -0.7745891213417053, "best_so_far": 0.09763296693563461}
+{"call": 57062, "smiles": "Fc1ccc(NCc2nc(-c3ccccc3F)no2)cc1Br", "score": -0.718302309513092, "best_so_far": 0.09763296693563461}
+{"call": 57063, "smiles": "Cc1cc(OCc2nc(-c3ccccc3O)no2)ccc1F", "score": -1.0340865850448608, "best_so_far": 0.09763296693563461}
+{"call": 57064, "smiles": "Cc1ncc(CNC(=O)Cc2ccc(F)c(Br)c2)s1", "score": -0.8881059885025024, "best_so_far": 0.09763296693563461}
+{"call": 57065, "smiles": "Cc1nc(CNC(=O)Cc2ccc(Br)c(F)c2)cs1", "score": -0.8875226974487305, "best_so_far": 0.09763296693563461}
+{"call": 57066, "smiles": "Cn1cc(NC(=O)COc2ccc(Cl)c(Cl)c2)cn1", "score": -1.1405612230300903, "best_so_far": 0.09763296693563461}
+{"call": 57067, "smiles": "Cc1nc(CNC(=O)Cc2ccc(Cl)c(C)c2)cs1", "score": -1.0900102853775024, "best_so_far": 0.09763296693563461}
+{"call": 57068, "smiles": "Cn1ccc(CNC(=O)Cc2ccc(Br)c(N)c2)n1", "score": -1.0671734809875488, "best_so_far": 0.09763296693563461}
+{"call": 57069, "smiles": "Cn1cc(CNC(=O)Cc2ccc(Br)c(Br)c2)cn1", "score": -1.0124396085739136, "best_so_far": 0.09763296693563461}
+{"call": 57070, "smiles": "Cc1nnc(CNC(=O)Cc2ccc(C)c(Br)c2)s1", "score": -0.9046462178230286, "best_so_far": 0.09763296693563461}
+{"call": 57071, "smiles": "Cn1cc(CC(=O)NCc2ccc(F)c(Br)c2)cn1", "score": -1.095259189605713, "best_so_far": 0.09763296693563461}
+{"call": 57072, "smiles": "Nc1ccccc1-c1noc(Cc2nc(-c3ccccc3)no2)n1", "score": -0.9161562919616699, "best_so_far": 0.09763296693563461}
+{"call": 57073, "smiles": "Cc1ccccc1-c1noc(Cc2csc(-c3ccccc3)n2)n1", "score": -0.8726205825805664, "best_so_far": 0.09763296693563461}
+{"call": 57074, "smiles": "Cc1ccccc1-c1nc(Cc2nc(-c3ccccc3)no2)cs1", "score": -0.874920666217804, "best_so_far": 0.09763296693563461}
+{"call": 57075, "smiles": "Cc1ccccc1-c1noc(Cc2csc(-c3ccccc3)n2)n1", "score": -0.8772710561752319, "best_so_far": 0.09763296693563461}
+{"call": 57076, "smiles": "Cc1ccc(OCc2nc(-c3ccccc3O)no2)cc1C", "score": -1.0847913026809692, "best_so_far": 0.09763296693563461}
+{"call": 57077, "smiles": "Cc1cc(OCc2nc(-c3ccccc3F)no2)ccc1N", "score": -0.9542965292930603, "best_so_far": 0.09763296693563461}
+{"call": 57078, "smiles": "Cc1cc(OCc2nc(-c3ccccc3Br)no2)ccc1Br", "score": -0.7546449899673462, "best_so_far": 0.09763296693563461}
+{"call": 57079, "smiles": "Fc1ccc(OCc2nc(-c3ccccc3F)no2)cc1Cl", "score": -0.7929263114929199, "best_so_far": 0.09763296693563461}
+{"call": 57080, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.1751872301101685, "best_so_far": 0.09763296693563461}
+{"call": 57081, "smiles": "C[C@@H]1CN(C(=O)Nc2cccc(C(=O)[O-])c2)C[C@H](C)O1", "score": -1.4534614086151123, "best_so_far": 0.09763296693563461}
+{"call": 57082, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.1724462509155273, "best_so_far": 0.09763296693563461}
+{"call": 57083, "smiles": "O=C(Cc1ccccc1)N1CCN(c2ccc3cc(Br)ccc3n2)CC1", "score": -0.6699331998825073, "best_so_far": 0.09763296693563461}
+{"call": 57084, "smiles": "O=C(Cc1ccccc1)NC[C@H](O)Cc1cccc(Br)c1", "score": -1.489463210105896, "best_so_far": 0.09763296693563461}
+{"call": 57085, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8885637521743774, "best_so_far": 0.09763296693563461}
+{"call": 57086, "smiles": "O=C(Cc1nc2ccccc2s1)NCc1ccc(I)cc1", "score": -0.9398586750030518, "best_so_far": 0.09763296693563461}
+{"call": 57087, "smiles": "C[C@@H]1CCCN(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)C1", "score": -1.2877649068832397, "best_so_far": 0.09763296693563461}
+{"call": 57088, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.068440318107605, "best_so_far": 0.09763296693563461}
+{"call": 57089, "smiles": "Fc1cc(F)c(Cc2nc(Cc3ccccc3)no2)cc1Cl", "score": -0.8483041524887085, "best_so_far": 0.09763296693563461}
+{"call": 57090, "smiles": "Oc1cccc(OC2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "score": -1.4815011024475098, "best_so_far": 0.09763296693563461}
+{"call": 57091, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9056205749511719, "best_so_far": 0.09763296693563461}
+{"call": 57092, "smiles": "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ccccc2Cl)CC1", "score": -0.8034046292304993, "best_so_far": 0.09763296693563461}
+{"call": 57093, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1", "score": -1.164507508277893, "best_so_far": 0.09763296693563461}
+{"call": 57094, "smiles": "O=C(CCc1ccccc1)N1CCC(Cc2ccccc2)CC1", "score": -1.5164891481399536, "best_so_far": 0.09763296693563461}
+{"call": 57095, "smiles": "[NH3+]c1cccc(NC(=O)c2ccc(N3CCCC3=O)cc2)c1", "score": -1.2391958236694336, "best_so_far": 0.09763296693563461}
+{"call": 57096, "smiles": "Cc1ccc(Br)cc1CNC(=O)c1ccc2c(c1)OCO2", "score": -0.9967260360717773, "best_so_far": 0.09763296693563461}
+{"call": 57097, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9721453785896301, "best_so_far": 0.09763296693563461}
+{"call": 57098, "smiles": "Cc1ccc([C@H]2CCCCN2C(=O)Nc2ccccc2F)cc1", "score": -1.0224497318267822, "best_so_far": 0.09763296693563461}
+{"call": 57099, "smiles": "O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1C[C@@H]1C1CCOCC1", "score": -1.203911304473877, "best_so_far": 0.09763296693563461}
+{"call": 57100, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8875399827957153, "best_so_far": 0.09763296693563461}
+{"call": 57101, "smiles": "CN1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "score": -1.2787684202194214, "best_so_far": 0.09763296693563461}
+{"call": 57102, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2004154920578003, "best_so_far": 0.09763296693563461}
+{"call": 57103, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccccc3)C[C@H]2C)cc1", "score": -1.460048794746399, "best_so_far": 0.09763296693563461}
+{"call": 57104, "smiles": "N#Cc1ccc(CNC2CCN(c3ccccc3Br)CC2)cc1", "score": -0.9446043968200684, "best_so_far": 0.09763296693563461}
+{"call": 57105, "smiles": "Cc1nc2n(n1)CC[C@@H](NC(=O)Nc1ccc(F)cc1)C2", "score": -0.8236491680145264, "best_so_far": 0.09763296693563461}
+{"call": 57106, "smiles": "CCOc1ccc(NC(=O)c2cc(Br)on2)cc1", "score": -1.4875564575195312, "best_so_far": 0.09763296693563461}
+{"call": 57107, "smiles": "CC1(C)CCC(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1", "score": -1.3264955282211304, "best_so_far": 0.09763296693563461}
+{"call": 57108, "smiles": "C[C@@H](Cc1ccc(Br)cc1)NC(=O)Cc1ccccc1F", "score": -1.2022664546966553, "best_so_far": 0.09763296693563461}
+{"call": 57109, "smiles": "Nc1ccc(CNC(=O)CCCCC[NH+]2CCCCCC2)cc1", "score": -1.5518088340759277, "best_so_far": 0.09763296693563461}
+{"call": 57110, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.9567756652832031, "best_so_far": 0.09763296693563461}
+{"call": 57111, "smiles": "C[C@H]1CCCCN(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)C1", "score": -1.403464913368225, "best_so_far": 0.09763296693563461}
+{"call": 57112, "smiles": "O=C(c1ccccc1)N1CCN(CCc2ccc(O)cc2)CC1", "score": -1.4666157960891724, "best_so_far": 0.09763296693563461}
+{"call": 57113, "smiles": "O=C1C(Br)CCN1c1ccc(COc2ccccc2)cc1", "score": -1.2776241302490234, "best_so_far": 0.09763296693563461}
+{"call": 57114, "smiles": "Cc1ccc(N2CCN(C(=O)C[C@H](c3ccccc3)C(C)C)CC2)cc1", "score": -0.9170087575912476, "best_so_far": 0.09763296693563461}
+{"call": 57115, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)C[C@H]2C)cc1", "score": -1.4673694372177124, "best_so_far": 0.09763296693563461}
+{"call": 57116, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0272986888885498, "best_so_far": 0.09763296693563461}
+{"call": 57117, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.9845677018165588, "best_so_far": 0.09763296693563461}
+{"call": 57118, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1cccc(-c2ccccc2)c1", "score": -1.07790207862854, "best_so_far": 0.09763296693563461}
+{"call": 57119, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3Cl)cc2)CC1", "score": -0.8404703140258789, "best_so_far": 0.09763296693563461}
+{"call": 57120, "smiles": "O=C(NC[C@H]1CCC2(CCOCC2)O1)c1ccc(I)cc1", "score": -1.442517876625061, "best_so_far": 0.09763296693563461}
+{"call": 57121, "smiles": "CN(C)c1ccc(C(=O)NC[C@@H]2CCOC2)cn1", "score": -1.5749194622039795, "best_so_far": 0.09763296693563461}
+{"call": 57122, "smiles": "Cc1ccc(C(=O)NCc2nc3ccccc3s2)cc1O", "score": -1.0128469467163086, "best_so_far": 0.09763296693563461}
+{"call": 57123, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Cl)cc3[nH]2)cc1", "score": -1.0396406650543213, "best_so_far": 0.09763296693563461}
+{"call": 57124, "smiles": "O=C1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCN1", "score": -1.4164618253707886, "best_so_far": 0.09763296693563461}
+{"call": 57125, "smiles": "N#Cc1ccc(NC(=O)c2ccn(-c3ccccc3)n2)cc1", "score": -1.4647033214569092, "best_so_far": 0.09763296693563461}
+{"call": 57126, "smiles": "O=C(Nc1ccc2n[nH]nc2c1)c1ccn(-c2ccccc2)n1", "score": -0.9161409139633179, "best_so_far": 0.09763296693563461}
+{"call": 57127, "smiles": "COc1ccc(CNC(=O)CCc2ccccc2)cc1", "score": -1.6429451704025269, "best_so_far": 0.09763296693563461}
+{"call": 57128, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCCC2)C1)c1ccc2[nH]ncc2c1", "score": -0.9596944451332092, "best_so_far": 0.09763296693563461}
+{"call": 57129, "smiles": "O=C(N[C@@H]1CCCC[C@H]1[NH+]1CCCC1)c1ccc2[nH]ccc2c1", "score": -1.0504270792007446, "best_so_far": 0.09763296693563461}
+{"call": 57130, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.1310008764266968, "best_so_far": 0.09763296693563461}
+{"call": 57131, "smiles": "Nc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.181797742843628, "best_so_far": 0.09763296693563461}
+{"call": 57132, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)nn2)cc1", "score": -0.9307923316955566, "best_so_far": 0.09763296693563461}
+{"call": 57133, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.146034836769104, "best_so_far": 0.09763296693563461}
+{"call": 57134, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4276928901672363, "best_so_far": 0.09763296693563461}
+{"call": 57135, "smiles": "C[NH+]1CCC(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)CC1", "score": -1.2370907068252563, "best_so_far": 0.09763296693563461}
+{"call": 57136, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc([NH3+])cc3)cc2o1", "score": -1.163217544555664, "best_so_far": 0.09763296693563461}
+{"call": 57137, "smiles": "Cc1cc(C(=O)NC[C@H](O)c2ccc(F)cc2)ccc1O", "score": -1.3213236331939697, "best_so_far": 0.09763296693563461}
+{"call": 57138, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(Br)c1", "score": -1.2742528915405273, "best_so_far": 0.09763296693563461}
+{"call": 57139, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)nc1", "score": -1.0354818105697632, "best_so_far": 0.09763296693563461}
+{"call": 57140, "smiles": "O=C1C(Nc2ccccc2)CCN1Cc1ccc(Br)cc1", "score": -1.4539506435394287, "best_so_far": 0.09763296693563461}
+{"call": 57141, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1176682710647583, "best_so_far": 0.09763296693563461}
+{"call": 57142, "smiles": "Cc1nc(NCc2ccccc2)cc(-c2ccc(O)cc2)n1", "score": -1.0821962356567383, "best_so_far": 0.09763296693563461}
+{"call": 57143, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9437026977539062, "best_so_far": 0.09763296693563461}
+{"call": 57144, "smiles": "C[C@H]1CCCCN(C(=O)Nc2ccc(N3CCOCC3)cc2)C1", "score": -1.350979208946228, "best_so_far": 0.09763296693563461}
+{"call": 57145, "smiles": "Cc1cccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1", "score": -1.2423580884933472, "best_so_far": 0.09763296693563461}
+{"call": 57146, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "score": -1.3696753978729248, "best_so_far": 0.09763296693563461}
+{"call": 57147, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1228961944580078, "best_so_far": 0.09763296693563461}
+{"call": 57148, "smiles": "O=C(Nc1n[nH]c2ccccc12)c1cc(-c2ccccc2)on1", "score": -1.0184211730957031, "best_so_far": 0.09763296693563461}
+{"call": 57149, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.241743564605713, "best_so_far": 0.09763296693563461}
+{"call": 57150, "smiles": "O=C(Nc1cc(-c2ccccc2)on1)c1cc2ccccc2s1", "score": -1.0729707479476929, "best_so_far": 0.09763296693563461}
+{"call": 57151, "smiles": "O=C(Nc1cc(-c2ccccc2)no1)c1cc2ccccc2o1", "score": -1.2472026348114014, "best_so_far": 0.09763296693563461}
+{"call": 57152, "smiles": "Cc1ccccc1CN1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.4220235347747803, "best_so_far": 0.09763296693563461}
+{"call": 57153, "smiles": "O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2cccnc2)CC1", "score": -1.3825454711914062, "best_so_far": 0.09763296693563461}
+{"call": 57154, "smiles": "CC(O)=Nc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)nc1", "score": -1.0886471271514893, "best_so_far": 0.09763296693563461}
+{"call": 57155, "smiles": "O=C(Cc1ccccc1)N1CCN(c2cc(F)c(F)cc2F)CC1", "score": -0.7504611015319824, "best_so_far": 0.09763296693563461}
+{"call": 57156, "smiles": "Fc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cn2)cc1", "score": -1.061509609222412, "best_so_far": 0.09763296693563461}
+{"call": 57157, "smiles": "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)nc2)cc1", "score": -1.2842766046524048, "best_so_far": 0.09763296693563461}
+{"call": 57158, "smiles": "Clc1ccc([C@H]2C[C@H]([NH2+]Cc3ccc(Br)cc3)CCO2)cc1", "score": -1.1165895462036133, "best_so_far": 0.09763296693563461}
+{"call": 57159, "smiles": "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)cc1", "score": -0.9931572079658508, "best_so_far": 0.09763296693563461}
+{"call": 57160, "smiles": "[NH3+][C@@H](CC(=O)NCc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.185149073600769, "best_so_far": 0.09763296693563461}
+{"call": 57161, "smiles": "O=C(NCc1ccc([O-])cc1)c1cc2ccc(Br)cc2[nH]1", "score": -1.0159099102020264, "best_so_far": 0.09763296693563461}
+{"call": 57162, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "score": -1.2412627935409546, "best_so_far": 0.09763296693563461}
+{"call": 57163, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Br)cc3[nH]2)cc1", "score": -1.0138529539108276, "best_so_far": 0.09763296693563461}
+{"call": 57164, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.9600768685340881, "best_so_far": 0.09763296693563461}
+{"call": 57165, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.8202198147773743, "best_so_far": 0.09763296693563461}
+{"call": 57166, "smiles": "Cc1ccc(NC(=O)[C@H]2CCC[NH+](C3CCCCC3)C2)c(F)c1", "score": -0.973968505859375, "best_so_far": 0.09763296693563461}
+{"call": 57167, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2F)C1)[C@@H]1CCCCO1", "score": -0.9464772939682007, "best_so_far": 0.09763296693563461}
+{"call": 57168, "smiles": "Cc1nnc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)s1", "score": -0.7822074890136719, "best_so_far": 0.09763296693563461}
+{"call": 57169, "smiles": "O=C(Nc1ncccc1F)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -0.9734330177307129, "best_so_far": 0.09763296693563461}
+{"call": 57170, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.1917979717254639, "best_so_far": 0.09763296693563461}
+{"call": 57171, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517584800720215, "best_so_far": 0.09763296693563461}
+{"call": 57172, "smiles": "Cc1ccc(C(=O)NCc2nc3cc(C)ccc3[nH]2)cc1", "score": -1.0117264986038208, "best_so_far": 0.09763296693563461}
+{"call": 57173, "smiles": "O=C(NCc1cc2ccccc2o1)c1ccc(Br)c(F)c1", "score": -0.9698120951652527, "best_so_far": 0.09763296693563461}
+{"call": 57174, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cn1", "score": -1.5418636798858643, "best_so_far": 0.09763296693563461}
+{"call": 57175, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cn3)cc2[nH]1", "score": -0.8372076153755188, "best_so_far": 0.09763296693563461}
+{"call": 57176, "smiles": "O=C(Cc1ccccc1)N1CCN(c2cc(F)c(Cl)cc2F)CC1", "score": -0.5803684592247009, "best_so_far": 0.09763296693563461}
+{"call": 57177, "smiles": "O=C(Cc1ccccc1)N1CCN(c2c(F)cc(Cl)cc2F)CC1", "score": -0.5960302948951721, "best_so_far": 0.09763296693563461}
+{"call": 57178, "smiles": "O=C(Cc1ccccc1)N1CCN(c2cc(F)c(F)cc2F)CC1", "score": -0.6579638123512268, "best_so_far": 0.09763296693563461}
+{"call": 57179, "smiles": "O=C(Cc1ccccc1)N1CCN(c2cc(F)c(F)cc2F)CC1", "score": -0.6594658493995667, "best_so_far": 0.09763296693563461}
+{"call": 57180, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)C1", "score": -1.1262948513031006, "best_so_far": 0.09763296693563461}
+{"call": 57181, "smiles": "Cc1nnc(NC(=O)N2CC[C@@H](c3ccc(Cl)cc3)C2)s1", "score": -0.8183634877204895, "best_so_far": 0.09763296693563461}
+{"call": 57182, "smiles": "Cn1cc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1130216121673584, "best_so_far": 0.09763296693563461}
+{"call": 57183, "smiles": "Cc1csc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "score": -0.8479960560798645, "best_so_far": 0.09763296693563461}
+{"call": 57184, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.8631775975227356, "best_so_far": 0.09763296693563461}
+{"call": 57185, "smiles": "O=C(Nc1cc(F)ccc1Br)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.7376496195793152, "best_so_far": 0.09763296693563461}
+{"call": 57186, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.9893154501914978, "best_so_far": 0.09763296693563461}
+{"call": 57187, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H]([NH+]3CCCCC3)C2)c(C)c1", "score": -1.0342556238174438, "best_so_far": 0.09763296693563461}
+{"call": 57188, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cn3)cc2[nH]1", "score": -0.7344622611999512, "best_so_far": 0.09763296693563461}
+{"call": 57189, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cn3)ccc2o1", "score": -0.9649810791015625, "best_so_far": 0.09763296693563461}
+{"call": 57190, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cn3)cc2o1", "score": -0.8966410160064697, "best_so_far": 0.09763296693563461}
+{"call": 57191, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cn3)cc2s1", "score": -0.6692417860031128, "best_so_far": 0.09763296693563461}
+{"call": 57192, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565130710601807, "best_so_far": 0.09763296693563461}
+{"call": 57193, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8207557201385498, "best_so_far": 0.09763296693563461}
+{"call": 57194, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.056514024734497, "best_so_far": 0.09763296693563461}
+{"call": 57195, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898327589035034, "best_so_far": 0.09763296693563461}
+{"call": 57196, "smiles": "CC(C)(C)CC(=O)N1CCC[C@H](NC(=O)[C@@H]2CCCCO2)C1", "score": -1.3801463842391968, "best_so_far": 0.09763296693563461}
+{"call": 57197, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2F)C1)[C@@H]1CCCCO1", "score": -0.9473094344139099, "best_so_far": 0.09763296693563461}
+{"call": 57198, "smiles": "CC(C)(C)CC(=O)N1CCC[C@H](NC(=O)[C@@H]2CCCCO2)C1", "score": -1.3881925344467163, "best_so_far": 0.09763296693563461}
+{"call": 57199, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2F)C1)[C@@H]1CCCCO1", "score": -1.0228726863861084, "best_so_far": 0.09763296693563461}
+{"call": 57200, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCCCC3)C2)c(Cl)c1", "score": -0.8945123553276062, "best_so_far": 0.09763296693563461}
+{"call": 57201, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.8383682370185852, "best_so_far": 0.09763296693563461}
+{"call": 57202, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -0.90443354845047, "best_so_far": 0.09763296693563461}
+{"call": 57203, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H]([NH+]3CCCCC3)C2)c(C)c1", "score": -1.0380431413650513, "best_so_far": 0.09763296693563461}
+{"call": 57204, "smiles": "O=C(NCc1ccc2nonc2c1)c1ccc(Br)c(O)c1", "score": -0.911190390586853, "best_so_far": 0.09763296693563461}
+{"call": 57205, "smiles": "Cc1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1Cl", "score": -0.826927125453949, "best_so_far": 0.09763296693563461}
+{"call": 57206, "smiles": "Cc1ccc(C(=O)NCc2cn3ccccc3[nH+]2)cc1F", "score": -1.226241946220398, "best_so_far": 0.09763296693563461}
+{"call": 57207, "smiles": "O=C(NCc1cc2ccccc2o1)c1ccc(F)c(F)c1", "score": -1.071763515472412, "best_so_far": 0.09763296693563461}
+{"call": 57208, "smiles": "C[NH+](C)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.1203242540359497, "best_so_far": 0.09763296693563461}
+{"call": 57209, "smiles": "Fc1ccc(C[C@@H]2CCC[NH+](Cc3ccc(F)cc3)C2)cc1", "score": -1.3939156532287598, "best_so_far": 0.09763296693563461}
+{"call": 57210, "smiles": "O=C(Nc1ccc(F)cc1F)[C@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.8160979747772217, "best_so_far": 0.09763296693563461}
+{"call": 57211, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5045862197875977, "best_so_far": 0.09763296693563461}
+{"call": 57212, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.0751309394836426, "best_so_far": 0.09763296693563461}
+{"call": 57213, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)s1", "score": -0.8346057534217834, "best_so_far": 0.09763296693563461}
+{"call": 57214, "smiles": "C[C@H]1C[C@H](NC(=O)N2CC(c3ccc(Cl)cc3)C2)CCO1", "score": -1.1644620895385742, "best_so_far": 0.09763296693563461}
+{"call": 57215, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.5141663551330566, "best_so_far": 0.09763296693563461}
+{"call": 57216, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3nnnn3C)cc2)c(O)c1", "score": -0.7678455114364624, "best_so_far": 0.09763296693563461}
+{"call": 57217, "smiles": "CC1(C)CC(NC(=O)c2ccc(N3CCOCC3)cc2)C1", "score": -1.4779505729675293, "best_so_far": 0.09763296693563461}
+{"call": 57218, "smiles": "COc1cccc(CNC(=O)c2ccc(C)o2)c1", "score": -1.6398621797561646, "best_so_far": 0.09763296693563461}
+{"call": 57219, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2s1", "score": -0.798546552658081, "best_so_far": 0.09763296693563461}
+{"call": 57220, "smiles": "Cc1ccc(C[NH+]2CCC[C@H](NC(=O)CC(C)C)C2)cn1", "score": -1.3437321186065674, "best_so_far": 0.09763296693563461}
+{"call": 57221, "smiles": "Cc1ccccc1NC(=O)N1CCOC(c2ccc(F)cc2)C1", "score": -1.1314351558685303, "best_so_far": 0.09763296693563461}
+{"call": 57222, "smiles": "CC(C)N=C(O)COc1ccc(CN2CCC(F)C2)cc1", "score": -1.448815107345581, "best_so_far": 0.09763296693563461}
+{"call": 57223, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(O)c2)CC1", "score": -1.2007004022598267, "best_so_far": 0.09763296693563461}
+{"call": 57224, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0076490640640259, "best_so_far": 0.09763296693563461}
+{"call": 57225, "smiles": "CCc1ccccc1N1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.9063747525215149, "best_so_far": 0.09763296693563461}
+{"call": 57226, "smiles": "O=C(Nc1ccccc1Cl)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8833679556846619, "best_so_far": 0.09763296693563461}
+{"call": 57227, "smiles": "C[NH+]1CC[C@@H]([NH+]2[C@H]3CC[C@H]2CN(C(=O)c2ccc(F)cc2)CC3)C1", "score": -0.6250611543655396, "best_so_far": 0.09763296693563461}
+{"call": 57228, "smiles": "C[C@@H]1CCCCN(C(=O)NC[C@@H]2CCS(=O)(=O)C2)C1", "score": -1.5711358785629272, "best_so_far": 0.09763296693563461}
+{"call": 57229, "smiles": "O=C(NCc1c[nH]c2ccccc12)c1ccc(Cl)c(O)c1", "score": -0.9985626339912415, "best_so_far": 0.09763296693563461}
+{"call": 57230, "smiles": "Cc1nc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)cs1", "score": -0.9699910283088684, "best_so_far": 0.09763296693563461}
+{"call": 57231, "smiles": "Cc1cc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)n(C)n1", "score": -0.7863056659698486, "best_so_far": 0.09763296693563461}
+{"call": 57232, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(I)cc3)CC2)cc1", "score": -1.1872988939285278, "best_so_far": 0.09763296693563461}
+{"call": 57233, "smiles": "Cc1ccccc1OC1CCN(C(=O)c2cccc(O)c2)CC1", "score": -1.387208342552185, "best_so_far": 0.09763296693563461}
+{"call": 57234, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.8337782025337219, "best_so_far": 0.09763296693563461}
+{"call": 57235, "smiles": "O=C(Nc1cccc(N=C(O)c2ccccc2)c1)c1ccc(F)cc1", "score": -1.1305241584777832, "best_so_far": 0.09763296693563461}
+{"call": 57236, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1621103286743164, "best_so_far": 0.09763296693563461}
+{"call": 57237, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "score": -1.1023359298706055, "best_so_far": 0.09763296693563461}
+{"call": 57238, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898253679275513, "best_so_far": 0.09763296693563461}
+{"call": 57239, "smiles": "C[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0756664276123047, "best_so_far": 0.09763296693563461}
+{"call": 57240, "smiles": "O=C(c1ccc(Cl)cc1)N1CCCC(C(O)c2ccccc2)C1", "score": -1.070639729499817, "best_so_far": 0.09763296693563461}
+{"call": 57241, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.2615435123443604, "best_so_far": 0.09763296693563461}
+{"call": 57242, "smiles": "[NH2+]c1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0477384328842163, "best_so_far": 0.09763296693563461}
+{"call": 57243, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2100496292114258, "best_so_far": 0.09763296693563461}
+{"call": 57244, "smiles": "O=C(c1ccc(-n2cncn2)cc1)N1CCC[C@H]1C(O)=Nc1ccccc1", "score": -0.8809778094291687, "best_so_far": 0.09763296693563461}
+{"call": 57245, "smiles": "Cc1ccc(C(=O)NC2CC([NH+]3CCC(C)CC3)C2)cc1", "score": -1.217587947845459, "best_so_far": 0.09763296693563461}
+{"call": 57246, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0302002429962158, "best_so_far": 0.09763296693563461}
+{"call": 57247, "smiles": "Cc1nn(-c2cccc(Cl)c2)cc1C(=O)N1CCC2(CCCC2)C1", "score": -0.74339759349823, "best_so_far": 0.09763296693563461}
+{"call": 57248, "smiles": "Cc1ccc(F)c(C(=O)Nc2cccc(-c3nccn3C)c2)c1", "score": -0.9479868412017822, "best_so_far": 0.09763296693563461}
+{"call": 57249, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)C(=O)N1CCCC1", "score": -1.5030754804611206, "best_so_far": 0.09763296693563461}
+{"call": 57250, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Cl)cc2)CC1", "score": -1.000880479812622, "best_so_far": 0.09763296693563461}
+{"call": 57251, "smiles": "Fc1ccc(-c2ccc(CNc3ccc(Cl)cc3)cc2)cc1", "score": -1.1643034219741821, "best_so_far": 0.09763296693563461}
+{"call": 57252, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1cc2ccccc2[nH]1", "score": -1.177706003189087, "best_so_far": 0.09763296693563461}
+{"call": 57253, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1033741235733032, "best_so_far": 0.09763296693563461}
+{"call": 57254, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.89946448802948, "best_so_far": 0.09763296693563461}
+{"call": 57255, "smiles": "O=C(Nc1cc(F)ccc1Cl)N1CCO[C@H](c2ccccc2)C1", "score": -1.0440391302108765, "best_so_far": 0.09763296693563461}
+{"call": 57256, "smiles": "C[C@H]1CCCCN1c1ccc(NC(=O)c2ccc(F)cn2)cc1", "score": -0.8768966794013977, "best_so_far": 0.09763296693563461}
+{"call": 57257, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cc1", "score": -1.1549137830734253, "best_so_far": 0.09763296693563461}
+{"call": 57258, "smiles": "Cc1ccc([C@H]2OCC[C@H]2NC(=O)c2cc(C)on2)cc1", "score": -1.2947107553482056, "best_so_far": 0.09763296693563461}
+{"call": 57259, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0310622453689575, "best_so_far": 0.09763296693563461}
+{"call": 57260, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.4701242446899414, "best_so_far": 0.09763296693563461}
+{"call": 57261, "smiles": "Cc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)nc1", "score": -1.1156119108200073, "best_so_far": 0.09763296693563461}
+{"call": 57262, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0664472579956055, "best_so_far": 0.09763296693563461}
+{"call": 57263, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "score": -0.8184794783592224, "best_so_far": 0.09763296693563461}
+{"call": 57264, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2cccc(O)c2)CC1", "score": -1.1757259368896484, "best_so_far": 0.09763296693563461}
+{"call": 57265, "smiles": "O=C([C@@H]1C[C@H]1c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.1906185150146484, "best_so_far": 0.09763296693563461}
+{"call": 57266, "smiles": "O=C([C@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1", "score": -1.1900451183319092, "best_so_far": 0.09763296693563461}
+{"call": 57267, "smiles": "Cc1cccc(C(=O)N2CCN(CCc3ccccc3)CC2)c1", "score": -1.5120404958724976, "best_so_far": 0.09763296693563461}
+{"call": 57268, "smiles": "O=C(c1ccc(F)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.5381454825401306, "best_so_far": 0.09763296693563461}
+{"call": 57269, "smiles": "O=C(CN1C(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1", "score": -1.0609056949615479, "best_so_far": 0.09763296693563461}
+{"call": 57270, "smiles": "O=C(c1cccc(F)c1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.0505082607269287, "best_so_far": 0.09763296693563461}
+{"call": 57271, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8050187826156616, "best_so_far": 0.09763296693563461}
+{"call": 57272, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842354893684387, "best_so_far": 0.09763296693563461}
+{"call": 57273, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.48323333263397217, "best_so_far": 0.09763296693563461}
+{"call": 57274, "smiles": "O=C(c1ccc2c(c1)CCC[NH2+]C2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6690484285354614, "best_so_far": 0.09763296693563461}
+{"call": 57275, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1", "score": -1.0276315212249756, "best_so_far": 0.09763296693563461}
+{"call": 57276, "smiles": "Cc1c(C(=O)N2CCC3(CC[NH2+]CC3)CC2)cnn1-c1cccc(F)c1", "score": -0.7033203840255737, "best_so_far": 0.09763296693563461}
+{"call": 57277, "smiles": "CC1(C)CCCN(C(=O)c2c[nH]c(=O)n2-c2cccc(Cl)c2)C1", "score": -0.761527419090271, "best_so_far": 0.09763296693563461}
+{"call": 57278, "smiles": "CC1(C)CCCN(C(=O)c2cc(Cl)nc(-c3cccc(F)c3)n2)C1", "score": -0.3491341173648834, "best_so_far": 0.09763296693563461}
+{"call": 57279, "smiles": "CC1(C)CCCN(C(=O)[C@H]2CC(=O)N(c3cccc(F)c3)C2)C1", "score": -0.8949006795883179, "best_so_far": 0.09763296693563461}
+{"call": 57280, "smiles": "CC(C)CCC(=O)N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1", "score": -1.008167028427124, "best_so_far": 0.09763296693563461}
+{"call": 57281, "smiles": "CS(=O)(=O)CCC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.4691816568374634, "best_so_far": 0.09763296693563461}
+{"call": 57282, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)ccc1Cl", "score": -0.8185657858848572, "best_so_far": 0.09763296693563461}
+{"call": 57283, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -1.0091559886932373, "best_so_far": 0.09763296693563461}
+{"call": 57284, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.156329870223999, "best_so_far": 0.09763296693563461}
+{"call": 57285, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9835634827613831, "best_so_far": 0.09763296693563461}
+{"call": 57286, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.5169858932495117, "best_so_far": 0.09763296693563461}
+{"call": 57287, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.9995428323745728, "best_so_far": 0.09763296693563461}
+{"call": 57288, "smiles": "C[C@H]1CCCCN1c1ccccc1C(=O)Nc1ccc(O)cc1", "score": -1.1105130910873413, "best_so_far": 0.09763296693563461}
+{"call": 57289, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8904036283493042, "best_so_far": 0.09763296693563461}
+{"call": 57290, "smiles": "C[C@H]1CCCCN1c1ccccc1NC(=O)c1ccc(F)cc1", "score": -0.9982748627662659, "best_so_far": 0.09763296693563461}
+{"call": 57291, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccncc1F", "score": -0.8825913667678833, "best_so_far": 0.09763296693563461}
+{"call": 57292, "smiles": "CC1CCN(c2ccc(C(=O)N3CCC4(CCCO4)CC3)cc2)C1=O", "score": -0.982338011264801, "best_so_far": 0.09763296693563461}
+{"call": 57293, "smiles": "C[C@@H]1CCCN(C(=O)Nc2ccc(C3(C)COC3)cc2)C1", "score": -1.468459129333496, "best_so_far": 0.09763296693563461}
+{"call": 57294, "smiles": "COC(=O)c1ccc(C(=O)N2CCC3(CC[NH2+]CC3)C2)cc1", "score": -1.412188172340393, "best_so_far": 0.09763296693563461}
+{"call": 57295, "smiles": "C[C@@H]1CCCN(C(=O)c2ccc(CN3CCOC3=O)cc2)C1", "score": -1.3964098691940308, "best_so_far": 0.09763296693563461}
+{"call": 57296, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCCCC3)CC2)c(O)c1", "score": -1.2174426317214966, "best_so_far": 0.09763296693563461}
+{"call": 57297, "smiles": "Cc1cc(O)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -1.1912047863006592, "best_so_far": 0.09763296693563461}
+{"call": 57298, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8250672817230225, "best_so_far": 0.09763296693563461}
+{"call": 57299, "smiles": "Cc1ccc(C)c(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "score": -1.052044153213501, "best_so_far": 0.09763296693563461}
+{"call": 57300, "smiles": "Cc1ccc(NC(=O)[C@H]2C[C@H](c3cccc(F)c3)C2)cc1", "score": -1.316060185432434, "best_so_far": 0.09763296693563461}
+{"call": 57301, "smiles": "Cc1[nH]ncc1C(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1", "score": -1.0176092386245728, "best_so_far": 0.09763296693563461}
+{"call": 57302, "smiles": "O=C(Nc1ccc(O)cc1)[C@H]1C[C@H](c2cccc(Br)c2)C1", "score": -1.1310726404190063, "best_so_far": 0.09763296693563461}
+{"call": 57303, "smiles": "O=C(N[C@H]1CCO[C@@H](c2cccc(F)c2)C1)c1ncccc1O", "score": -1.0722579956054688, "best_so_far": 0.09763296693563461}
+{"call": 57304, "smiles": "CC1(C)CCCN(C(=O)[C@@H]2CC(=O)N(c3cccc(F)c3)C2)C1", "score": -0.881820023059845, "best_so_far": 0.09763296693563461}
+{"call": 57305, "smiles": "CC1(C)CCCN(C(=O)[C@H]2CC(=O)N(c3cccc(F)c3)C2)C1", "score": -0.8974780440330505, "best_so_far": 0.09763296693563461}
+{"call": 57306, "smiles": "CC1(C)CCCN(C(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)C1", "score": -0.812823474407196, "best_so_far": 0.09763296693563461}
+{"call": 57307, "smiles": "Cc1cccc(N2C[C@H](C(=O)N3CCCC(C)(C)C3)CC2=O)c1", "score": -0.9781107902526855, "best_so_far": 0.09763296693563461}
+{"call": 57308, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.5115404725074768, "best_so_far": 0.09763296693563461}
+{"call": 57309, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.47348707914352417, "best_so_far": 0.09763296693563461}
+{"call": 57310, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5830637216567993, "best_so_far": 0.09763296693563461}
+{"call": 57311, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "score": -0.4890662729740143, "best_so_far": 0.09763296693563461}
+{"call": 57312, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.43331438302993774, "best_so_far": 0.09763296693563461}
+{"call": 57313, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.41654637455940247, "best_so_far": 0.09763296693563461}
+{"call": 57314, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.7115254402160645, "best_so_far": 0.09763296693563461}
+{"call": 57315, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.3754279315471649, "best_so_far": 0.09763296693563461}
+{"call": 57316, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c(Br)c(C)c3)CC2)cc1", "score": -0.4936632513999939, "best_so_far": 0.09763296693563461}
+{"call": 57317, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.5978440642356873, "best_so_far": 0.09763296693563461}
+{"call": 57318, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3983183205127716, "best_so_far": 0.09763296693563461}
+{"call": 57319, "smiles": "Cc1cnc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cccc2c1", "score": -0.5194289684295654, "best_so_far": 0.09763296693563461}
+{"call": 57320, "smiles": "O=C(C1CCN(c2cccc(F)c2)CC1)N1CCC2(CCOCC2)CC1", "score": -0.988048255443573, "best_so_far": 0.09763296693563461}
+{"call": 57321, "smiles": "O=C(c1ccc(-c2cccc(F)c2)nc1)N1CCC2(CC[NH2+]CC2)CC1", "score": -0.7978968620300293, "best_so_far": 0.09763296693563461}
+{"call": 57322, "smiles": "Cc1cccc(-n2ncc(C(=O)N3CCC4(CCCCC4)CC3)c2C)c1", "score": -0.7283039689064026, "best_so_far": 0.09763296693563461}
+{"call": 57323, "smiles": "O=C(c1ccc(-c2cccc(Br)c2)nn1)N1CCC2(CCCCC2)CC1", "score": -0.6843861937522888, "best_so_far": 0.09763296693563461}
+{"call": 57324, "smiles": "CC1(C)CCCN(C=O)C1", "score": -1.9441391229629517, "best_so_far": 0.09763296693563461}
+{"call": 57325, "smiles": "Cc1nnc(-c2cccc(F)c2)cc1C(=O)N1CCCC(C)(C)C1", "score": -0.48236626386642456, "best_so_far": 0.09763296693563461}
+{"call": 57326, "smiles": "CC1(C)CCCN(C(=O)c2c[nH]c(=O)n2-c2cccc(Cl)c2)C1", "score": -0.7919231653213501, "best_so_far": 0.09763296693563461}
+{"call": 57327, "smiles": "Cc1nc(-c2cccc(Cl)c2)ncc1C(=O)N1CCCC(C)(C)C1", "score": -0.4358198642730713, "best_so_far": 0.09763296693563461}
+{"call": 57328, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1F", "score": -0.7911243438720703, "best_so_far": 0.09763296693563461}
+{"call": 57329, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)O)CC2)cc1Br", "score": -0.8839195370674133, "best_so_far": 0.09763296693563461}
+{"call": 57330, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)O)CC2)cc1Cl", "score": -0.8988413214683533, "best_so_far": 0.09763296693563461}
+{"call": 57331, "smiles": "CC(C)(O)CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.8985360264778137, "best_so_far": 0.09763296693563461}
+{"call": 57332, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7451011538505554, "best_so_far": 0.09763296693563461}
+{"call": 57333, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2F)CC1", "score": -0.7966412305831909, "best_so_far": 0.09763296693563461}
+{"call": 57334, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.9409099817276001, "best_so_far": 0.09763296693563461}
+{"call": 57335, "smiles": "Cc1cc(N)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9911428689956665, "best_so_far": 0.09763296693563461}
+{"call": 57336, "smiles": "Nc1ccc(C(=O)NC[C@H](O)Cc2cccc(Br)c2)cc1", "score": -1.3001668453216553, "best_so_far": 0.09763296693563461}
+{"call": 57337, "smiles": "O=C(c1ccccc1I)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9058971405029297, "best_so_far": 0.09763296693563461}
+{"call": 57338, "smiles": "CC(C)C1CCN(C(=O)[C@@H]2CCO[C@@H](c3ccccc3)C2)CC1", "score": -1.2669588327407837, "best_so_far": 0.09763296693563461}
+{"call": 57339, "smiles": "Cc1cc(N)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.1595349311828613, "best_so_far": 0.09763296693563461}
+{"call": 57340, "smiles": "Cc1csc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "score": -0.901114284992218, "best_so_far": 0.09763296693563461}
+{"call": 57341, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0658178329467773, "best_so_far": 0.09763296693563461}
+{"call": 57342, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8652262687683105, "best_so_far": 0.09763296693563461}
+{"call": 57343, "smiles": "C[C@@H]1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)C1", "score": -1.017440915107727, "best_so_far": 0.09763296693563461}
+{"call": 57344, "smiles": "Nc1ccc(F)c(C(=O)N2CCC[C@H](Cc3ccccc3)C2)c1", "score": -1.1305378675460815, "best_so_far": 0.09763296693563461}
+{"call": 57345, "smiles": "COc1cccc(CNC(=O)N2CCCCC[C@H]2C)c1", "score": -1.5497608184814453, "best_so_far": 0.09763296693563461}
+{"call": 57346, "smiles": "CCOc1ccc(NC(=O)c2ccc(Br)s2)cc1", "score": -1.373050332069397, "best_so_far": 0.09763296693563461}
+{"call": 57347, "smiles": "Cc1ccc(N2CCC(N3CCN(C(=O)CC(C)C)CC3)C2=O)cc1", "score": -0.7404428720474243, "best_so_far": 0.09763296693563461}
+{"call": 57348, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccccc1Br", "score": -0.997062087059021, "best_so_far": 0.09763296693563461}
+{"call": 57349, "smiles": "N=C(O)CN1CCC(NC(=O)c2ccc(N)cc2)CC1", "score": -1.4539973735809326, "best_so_far": 0.09763296693563461}
+{"call": 57350, "smiles": "Nc1ccc(NC(=O)N2CCC(c3ccccc3F)CC2)nc1", "score": -0.8791358470916748, "best_so_far": 0.09763296693563461}
+{"call": 57351, "smiles": "Cc1ccc(C[C@H]2CN(C)CCN2Cc2ccccc2)cc1", "score": -1.4412978887557983, "best_so_far": 0.09763296693563461}
+{"call": 57352, "smiles": "Cn1nccc1C(=O)NC1CCN(c2ccc(F)cc2Br)CC1", "score": -0.5866679549217224, "best_so_far": 0.09763296693563461}
+{"call": 57353, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)o1", "score": -0.8352195620536804, "best_so_far": 0.09763296693563461}
+{"call": 57354, "smiles": "c1nnc(CNCC2CCCC2)n1C1CCCCC1", "score": -1.4485042095184326, "best_so_far": 0.09763296693563461}
+{"call": 57355, "smiles": "Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)c(F)c1", "score": -1.1085890531539917, "best_so_far": 0.09763296693563461}
+{"call": 57356, "smiles": "O=C(N[C@H]1CCCN(CC(F)(F)F)C1)c1cccc(F)c1", "score": -1.0298292636871338, "best_so_far": 0.09763296693563461}
+{"call": 57357, "smiles": "c1ccc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.1676067113876343, "best_so_far": 0.09763296693563461}
+{"call": 57358, "smiles": "COc1cccc(N2CCC[C@H]2CNC(C)=O)c1", "score": -1.601029396057129, "best_so_far": 0.09763296693563461}
+{"call": 57359, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.0469903945922852, "best_so_far": 0.09763296693563461}
+{"call": 57360, "smiles": "Fc1ccc(OCc2nc(-c3cccc(F)c3F)no2)cc1", "score": -0.9719623327255249, "best_so_far": 0.09763296693563461}
+{"call": 57361, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8961640000343323, "best_so_far": 0.09763296693563461}
+{"call": 57362, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.10232675075531, "best_so_far": 0.09763296693563461}
+{"call": 57363, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)nc1", "score": -1.1029250621795654, "best_so_far": 0.09763296693563461}
+{"call": 57364, "smiles": "C[NH+]1CCC([NH+]2CC(NC(=O)[C@H]3CC34CCCC4)C2)CC1", "score": -1.1765849590301514, "best_so_far": 0.09763296693563461}
+{"call": 57365, "smiles": "[NH3+]c1ccc(C(=O)NCC(=O)c2ccc(Br)cc2)cc1", "score": -1.2871298789978027, "best_so_far": 0.09763296693563461}
+{"call": 57366, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.45619893074035645, "best_so_far": 0.09763296693563461}
+{"call": 57367, "smiles": "COc1ccc(C(=O)Nc2cc(F)c(F)cc2F)cc1Cl", "score": -0.6540753245353699, "best_so_far": 0.09763296693563461}
+{"call": 57368, "smiles": "Cn1nc(-c2ccc(Br)cc2)cc1C(=O)Nc1ccccc1F", "score": -0.6184110045433044, "best_so_far": 0.09763296693563461}
+{"call": 57369, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.549217939376831, "best_so_far": 0.09763296693563461}
+{"call": 57370, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599958658218384, "best_so_far": 0.09763296693563461}
+{"call": 57371, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCCC2(CCOCC2)C1", "score": -1.053881049156189, "best_so_far": 0.09763296693563461}
+{"call": 57372, "smiles": "Cc1ccc(NC(=O)N2CCC(c3nncn3C)CC2)c(F)c1", "score": -0.6905055642127991, "best_so_far": 0.09763296693563461}
+{"call": 57373, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(O)c1", "score": -1.168428897857666, "best_so_far": 0.09763296693563461}
+{"call": 57374, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)[C@H]1CC[NH+](C2CCCCC2)C1", "score": -1.1716169118881226, "best_so_far": 0.09763296693563461}
+{"call": 57375, "smiles": "O=C1CN(c2cccc(NC(=O)C3CCCCC3)c2)CCN1", "score": -1.256828784942627, "best_so_far": 0.09763296693563461}
+{"call": 57376, "smiles": "COc1ccc(NC(=O)c2ccc3c(c2)CC(C)O3)cc1", "score": -1.300637125968933, "best_so_far": 0.09763296693563461}
+{"call": 57377, "smiles": "COc1ccc(C(=O)Nc2ccccc2S(C)(=O)=O)cc1", "score": -1.4775384664535522, "best_so_far": 0.09763296693563461}
+{"call": 57378, "smiles": "COc1ccc(C(=O)NC[C@H]2C(=O)Nc3ccccc32)cc1", "score": -1.1468242406845093, "best_so_far": 0.09763296693563461}
+{"call": 57379, "smiles": "COc1ccc(NC(=O)[C@@H]2CCCC[NH+]2C)cc1OC", "score": -1.3735560178756714, "best_so_far": 0.09763296693563461}
+{"call": 57380, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.7926108241081238, "best_so_far": 0.09763296693563461}
+{"call": 57381, "smiles": "CC(c1ccc(Cl)cc1)N1CCN(C(=O)C2CCCCC2)CC1", "score": -0.9952855110168457, "best_so_far": 0.09763296693563461}
+{"call": 57382, "smiles": "Cc1ccc(N2CCN(Cc3nc(C4CC4)no3)CC2)cc1", "score": -1.0430001020431519, "best_so_far": 0.09763296693563461}
+{"call": 57383, "smiles": "Cc1ccc(F)c(NC(=O)N2CCN(C3CCCCC3)CC2)c1", "score": -1.0484484434127808, "best_so_far": 0.09763296693563461}
+{"call": 57384, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.132958173751831, "best_so_far": 0.09763296693563461}
+{"call": 57385, "smiles": "Cc1ccc([C@H]2CCCN2C(=O)Nc2nonc2C)cc1", "score": -1.0315704345703125, "best_so_far": 0.09763296693563461}
+{"call": 57386, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.183356523513794, "best_so_far": 0.09763296693563461}
+{"call": 57387, "smiles": "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.1310921907424927, "best_so_far": 0.09763296693563461}
+{"call": 57388, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -1.1038795709609985, "best_so_far": 0.09763296693563461}
+{"call": 57389, "smiles": "Cc1ccc(NC(=O)N2CCC(CC(=O)[O-])CC2)cc1", "score": -1.52108895778656, "best_so_far": 0.09763296693563461}
+{"call": 57390, "smiles": "CCCC(=O)N1CCN(C(=O)Nc2ccc(C)cc2C)CC1", "score": -1.2114676237106323, "best_so_far": 0.09763296693563461}
+{"call": 57391, "smiles": "O=C(NC1CCCCC1)N1CCC(c2ccc(F)cc2F)CC1", "score": -0.8413084745407104, "best_so_far": 0.09763296693563461}
+{"call": 57392, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -1.0631508827209473, "best_so_far": 0.09763296693563461}
+{"call": 57393, "smiles": "Cc1ccc(C(=O)NC2CCC([NH+]3CCCCC3)CC2)c(Cl)c1", "score": -0.8753834366798401, "best_so_far": 0.09763296693563461}
+{"call": 57394, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9797168374061584, "best_so_far": 0.09763296693563461}
+{"call": 57395, "smiles": "O=C(Nc1ccnn1C1CCCCC1)[C@@H]1C[C@H]1C1CCOCC1", "score": -1.0962059497833252, "best_so_far": 0.09763296693563461}
+{"call": 57396, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084854006767273, "best_so_far": 0.09763296693563461}
+{"call": 57397, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cn3)CC2)cc1", "score": -1.0995700359344482, "best_so_far": 0.09763296693563461}
+{"call": 57398, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5356878638267517, "best_so_far": 0.09763296693563461}
+{"call": 57399, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.8062471151351929, "best_so_far": 0.09763296693563461}
+{"call": 57400, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1", "score": -1.163411021232605, "best_so_far": 0.09763296693563461}
+{"call": 57401, "smiles": "CC(C)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.112666368484497, "best_so_far": 0.09763296693563461}
+{"call": 57402, "smiles": "CC(C)(C)[C@@H]([NH3+])C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1", "score": -0.7335052490234375, "best_so_far": 0.09763296693563461}
+{"call": 57403, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1076854467391968, "best_so_far": 0.09763296693563461}
+{"call": 57404, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5439286828041077, "best_so_far": 0.09763296693563461}
+{"call": 57405, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45198264718055725, "best_so_far": 0.09763296693563461}
+{"call": 57406, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c2ccccc2n1", "score": -0.4889362156391144, "best_so_far": 0.09763296693563461}
+{"call": 57407, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1571768522262573, "best_so_far": 0.09763296693563461}
+{"call": 57408, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -1.000079870223999, "best_so_far": 0.09763296693563461}
+{"call": 57409, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.9676685333251953, "best_so_far": 0.09763296693563461}
+{"call": 57410, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cn1", "score": -1.0470696687698364, "best_so_far": 0.09763296693563461}
+{"call": 57411, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.9752545952796936, "best_so_far": 0.09763296693563461}
+{"call": 57412, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC([NH+]2CCOCC2)CC1", "score": -1.0497878789901733, "best_so_far": 0.09763296693563461}
+{"call": 57413, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.2944022417068481, "best_so_far": 0.09763296693563461}
+{"call": 57414, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.1483789682388306, "best_so_far": 0.09763296693563461}
+{"call": 57415, "smiles": "Nc1ccccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.1428680419921875, "best_so_far": 0.09763296693563461}
+{"call": 57416, "smiles": "Cc1cc(Br)ccc1CN1CCN(C(=O)C2CCCCC2)CC1", "score": -0.8853999972343445, "best_so_far": 0.09763296693563461}
+{"call": 57417, "smiles": "Cc1ccc(N2CCN(C(=O)N(C)C3CCCCC3)CC2)cc1", "score": -1.064866304397583, "best_so_far": 0.09763296693563461}
+{"call": 57418, "smiles": "O=C(C1CCCCC1)N1CCN(CCc2ccc(O)cc2)CC1", "score": -1.3831006288528442, "best_so_far": 0.09763296693563461}
+{"call": 57419, "smiles": "Cc1ccc(C(C)N2CCN(C(=O)C3CCCCC3)CC2)cc1", "score": -1.0424402952194214, "best_so_far": 0.09763296693563461}
+{"call": 57420, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(F)c3)CC2)cc1", "score": -0.8657099008560181, "best_so_far": 0.09763296693563461}
+{"call": 57421, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.806083083152771, "best_so_far": 0.09763296693563461}
+{"call": 57422, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6630450487136841, "best_so_far": 0.09763296693563461}
+{"call": 57423, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339394688606262, "best_so_far": 0.09763296693563461}
+{"call": 57424, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0061335563659668, "best_so_far": 0.09763296693563461}
+{"call": 57425, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.8849468231201172, "best_so_far": 0.09763296693563461}
+{"call": 57426, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8470264673233032, "best_so_far": 0.09763296693563461}
+{"call": 57427, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.9654977321624756, "best_so_far": 0.09763296693563461}
+{"call": 57428, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(O)n1", "score": -1.0541383028030396, "best_so_far": 0.09763296693563461}
+{"call": 57429, "smiles": "O=C(Nc1ccc([C@H]2CCCCO2)cc1)c1ccc(F)cc1Br", "score": -1.024471640586853, "best_so_far": 0.09763296693563461}
+{"call": 57430, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -0.9787174463272095, "best_so_far": 0.09763296693563461}
+{"call": 57431, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F", "score": -0.8863730430603027, "best_so_far": 0.09763296693563461}
+{"call": 57432, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)cc1", "score": -0.4812571406364441, "best_so_far": 0.09763296693563461}
+{"call": 57433, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "score": -0.8989076018333435, "best_so_far": 0.09763296693563461}
+{"call": 57434, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3611257076263428, "best_so_far": 0.09763296693563461}
+{"call": 57435, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(O)cc4c3)CC2)cc1", "score": -0.7489044070243835, "best_so_far": 0.09763296693563461}
+{"call": 57436, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8545175790786743, "best_so_far": 0.09763296693563461}
+{"call": 57437, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5231547355651855, "best_so_far": 0.09763296693563461}
+{"call": 57438, "smiles": "O=C(c1ccc2cc(Br)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49203842878341675, "best_so_far": 0.09763296693563461}
+{"call": 57439, "smiles": "O=C(c1ccc2ncc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4781782329082489, "best_so_far": 0.09763296693563461}
+{"call": 57440, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4ccccc34)CC2)cc1", "score": -0.6378901600837708, "best_so_far": 0.09763296693563461}
+{"call": 57441, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(O)c4cccnc34)CC2)cc1", "score": -0.6791496872901917, "best_so_far": 0.09763296693563461}
+{"call": 57442, "smiles": "O=C(c1ccc2ccc(O)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.629435658454895, "best_so_far": 0.09763296693563461}
+{"call": 57443, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5480547547340393, "best_so_far": 0.09763296693563461}
+{"call": 57444, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1C", "score": -0.858848512172699, "best_so_far": 0.09763296693563461}
+{"call": 57445, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6711416840553284, "best_so_far": 0.09763296693563461}
+{"call": 57446, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352446913719177, "best_so_far": 0.09763296693563461}
+{"call": 57447, "smiles": "Cc1cc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)ccc1F", "score": -0.7369415163993835, "best_so_far": 0.09763296693563461}
+{"call": 57448, "smiles": "CC(C)(C)[C@H]([NH3+])C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1", "score": -0.7410519123077393, "best_so_far": 0.09763296693563461}
+{"call": 57449, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)[C@@H]([NH3+])C(C)(C)C)CC2)c1", "score": -0.8986674547195435, "best_so_far": 0.09763296693563461}
+{"call": 57450, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)C(C)(C)C(C)C)CC2)c1", "score": -0.8869273662567139, "best_so_far": 0.09763296693563461}
+{"call": 57451, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)[C@@H](C)C(F)(F)F)CC2)c1", "score": -0.7577276229858398, "best_so_far": 0.09763296693563461}
+{"call": 57452, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "score": -0.594332754611969, "best_so_far": 0.09763296693563461}
+{"call": 57453, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.6817152500152588, "best_so_far": 0.09763296693563461}
+{"call": 57454, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.7580041885375977, "best_so_far": 0.09763296693563461}
+{"call": 57455, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7076159715652466, "best_so_far": 0.09763296693563461}
+{"call": 57456, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7339233756065369, "best_so_far": 0.09763296693563461}
+{"call": 57457, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1F", "score": -0.7937109470367432, "best_so_far": 0.09763296693563461}
+{"call": 57458, "smiles": "O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7426255941390991, "best_so_far": 0.09763296693563461}
+{"call": 57459, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.765498161315918, "best_so_far": 0.09763296693563461}
+{"call": 57460, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1Cl", "score": -0.8029781579971313, "best_so_far": 0.09763296693563461}
+{"call": 57461, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8928535580635071, "best_so_far": 0.09763296693563461}
+{"call": 57462, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ncccc3O)CC2)cc1", "score": -1.042802095413208, "best_so_far": 0.09763296693563461}
+{"call": 57463, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1O", "score": -0.9798260927200317, "best_so_far": 0.09763296693563461}
+{"call": 57464, "smiles": "CC1(C)CCCC[C@@H]1C(=O)NC1CCN(c2ccccn2)CC1", "score": -1.0705114603042603, "best_so_far": 0.09763296693563461}
+{"call": 57465, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cn1", "score": -1.1812180280685425, "best_so_far": 0.09763296693563461}
+{"call": 57466, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)CC2C)cc1", "score": -1.4609746932983398, "best_so_far": 0.09763296693563461}
+{"call": 57467, "smiles": "O=C1CCCN1c1nc2ccc(NCc3ccccc3)cc2s1", "score": -1.0403746366500854, "best_so_far": 0.09763296693563461}
+{"call": 57468, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)sn1", "score": -0.9944316744804382, "best_so_far": 0.09763296693563461}
+{"call": 57469, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.4916878938674927, "best_so_far": 0.09763296693563461}
+{"call": 57470, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)[C@@H](F)c1ccccc1", "score": -1.3062503337860107, "best_so_far": 0.09763296693563461}
+{"call": 57471, "smiles": "O=C(O)Cc1ccccc1", "score": -1.9908292293548584, "best_so_far": 0.09763296693563461}
+{"call": 57472, "smiles": "O=C1CCC[C@H](NC(=O)C2CCCCC2)N1", "score": -1.716660499572754, "best_so_far": 0.09763296693563461}
+{"call": 57473, "smiles": "CC[NH+]1CC[C@H](NC(=O)Nc2ccc(I)nc2)C1", "score": -1.3640085458755493, "best_so_far": 0.09763296693563461}
+{"call": 57474, "smiles": "C[C@H]1C[C@H](C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)CCO1", "score": -1.2375965118408203, "best_so_far": 0.09763296693563461}
+{"call": 57475, "smiles": "Cc1ccccc1C1CCN(C(=O)N[C@@H]2CCC[C@H](O)C2)CC1", "score": -1.2241040468215942, "best_so_far": 0.09763296693563461}
+{"call": 57476, "smiles": "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(I)cc2)C1", "score": -1.1688251495361328, "best_so_far": 0.09763296693563461}
+{"call": 57477, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)on1", "score": -1.2173861265182495, "best_so_far": 0.09763296693563461}
+{"call": 57478, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.4567867517471313, "best_so_far": 0.09763296693563461}
+{"call": 57479, "smiles": "O=C(Nc1ncccc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9269264340400696, "best_so_far": 0.09763296693563461}
+{"call": 57480, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.1271581649780273, "best_so_far": 0.09763296693563461}
+{"call": 57481, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1Cc2ccccc2C1", "score": -0.8973709940910339, "best_so_far": 0.09763296693563461}
+{"call": 57482, "smiles": "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccn2)CC1", "score": -0.9302961826324463, "best_so_far": 0.09763296693563461}
+{"call": 57483, "smiles": "O=C(Cn1ccc2cc(Cl)ccc21)NCC1CCCCC1", "score": -1.1687110662460327, "best_so_far": 0.09763296693563461}
+{"call": 57484, "smiles": "CCCCNC(=O)c1ccc(Cc2ccccc2)cc1", "score": -1.6179052591323853, "best_so_far": 0.09763296693563461}
+{"call": 57485, "smiles": "O=C(NCc1ccc(F)cc1)C1CC[NH+](C2CCOCC2)CC1", "score": -1.2781602144241333, "best_so_far": 0.09763296693563461}
+{"call": 57486, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1365244388580322, "best_so_far": 0.09763296693563461}
+{"call": 57487, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1cccc(Cl)c1", "score": -1.1832860708236694, "best_so_far": 0.09763296693563461}
+{"call": 57488, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)nc1)c1ccccc1F", "score": -0.8879164457321167, "best_so_far": 0.09763296693563461}
+{"call": 57489, "smiles": "Cc1ccc(OCc2ccc(C(C)(C)C)cc2)cc1Cl", "score": -1.1316148042678833, "best_so_far": 0.09763296693563461}
+{"call": 57490, "smiles": "Cc1cc(C(=O)NC2CC[NH+](CCF)CC2)c2ccccc2n1", "score": -0.8724060654640198, "best_so_far": 0.09763296693563461}
+{"call": 57491, "smiles": "Cc1cccc(CN2CCN(C(=O)c3ccccc3C)CC2)c1", "score": -1.1551991701126099, "best_so_far": 0.09763296693563461}
+{"call": 57492, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CC12CCCCC2", "score": -1.3987399339675903, "best_so_far": 0.09763296693563461}
+{"call": 57493, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0314345359802246, "best_so_far": 0.09763296693563461}
+{"call": 57494, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2531932592391968, "best_so_far": 0.09763296693563461}
+{"call": 57495, "smiles": "O=C(NCc1ccc(F)cc1)N1CCS(=O)(=O)CC1", "score": -1.5579272508621216, "best_so_far": 0.09763296693563461}
+{"call": 57496, "smiles": "CC(C)(CNC(=O)c1ccc(Br)nc1)c1cccc(F)c1", "score": -0.9760372042655945, "best_so_far": 0.09763296693563461}
+{"call": 57497, "smiles": "Cc1nnc(NC(=O)[C@H](Oc2ccccc2F)C(C)C)s1", "score": -0.8559033274650574, "best_so_far": 0.09763296693563461}
+{"call": 57498, "smiles": "Nc1ccc(NC(=O)c2ccccc2CC(F)(F)F)cc1", "score": -1.2036058902740479, "best_so_far": 0.09763296693563461}
+{"call": 57499, "smiles": "CCc1ccccc1C(=O)Nc1ccc2c(c1)C[C@@H](C)N2", "score": -1.2021448612213135, "best_so_far": 0.09763296693563461}
+{"call": 57500, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1ccc(Br)cc1", "score": -0.873495876789093, "best_so_far": 0.09763296693563461}
+{"call": 57501, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)c1cccc(N2CC[NH+](C)CC2)c1", "score": -1.0380667448043823, "best_so_far": 0.09763296693563461}
+{"call": 57502, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9894274473190308, "best_so_far": 0.09763296693563461}
+{"call": 57503, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2)CC1", "score": -1.213789463043213, "best_so_far": 0.09763296693563461}
+{"call": 57504, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1", "score": -1.2108514308929443, "best_so_far": 0.09763296693563461}
+{"call": 57505, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.743245542049408, "best_so_far": 0.09763296693563461}
+{"call": 57506, "smiles": "Cc1cc(NC(=O)N[C@@H]2CCC23CCCCC3)ccc1F", "score": -1.2168172597885132, "best_so_far": 0.09763296693563461}
+{"call": 57507, "smiles": "CC1CN(C(=O)Nc2ccc(C3CNC3)cc2)CC(C)O1", "score": -1.3079745769500732, "best_so_far": 0.09763296693563461}
+{"call": 57508, "smiles": "O=C(c1ccc(I)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.911780595779419, "best_so_far": 0.09763296693563461}
+{"call": 57509, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.4517446756362915, "best_so_far": 0.09763296693563461}
+{"call": 57510, "smiles": "C[NH+]1CCN(C(=O)C(=O)NCc2ccc(Br)cc2)CC1", "score": -1.352378249168396, "best_so_far": 0.09763296693563461}
+{"call": 57511, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.097156047821045, "best_so_far": 0.09763296693563461}
+{"call": 57512, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8108727931976318, "best_so_far": 0.09763296693563461}
+{"call": 57513, "smiles": "CC1(C)CC(NC(=O)[C@H]2CCCC[NH+]2C2CCCCC2)C1", "score": -1.2821595668792725, "best_so_far": 0.09763296693563461}
+{"call": 57514, "smiles": "O=C(c1ccc(F)cc1F)N1CCCC[C@H]1CC1CCOCC1", "score": -0.9201533794403076, "best_so_far": 0.09763296693563461}
+{"call": 57515, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.7403163909912109, "best_so_far": 0.09763296693563461}
+{"call": 57516, "smiles": "O=C(N[C@H]1CC12CCC2)c1ccnn1-c1ccc(F)cc1", "score": -1.177094578742981, "best_so_far": 0.09763296693563461}
+{"call": 57517, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)C1", "score": -1.1294323205947876, "best_so_far": 0.09763296693563461}
+{"call": 57518, "smiles": "O=C(Nc1ccc(Cl)nn1)c1ccc(N2CCCC2=O)cc1", "score": -0.9052451848983765, "best_so_far": 0.09763296693563461}
+{"call": 57519, "smiles": "Cc1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "score": -0.9419341683387756, "best_so_far": 0.09763296693563461}
+{"call": 57520, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9855050444602966, "best_so_far": 0.09763296693563461}
+{"call": 57521, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.014775037765503, "best_so_far": 0.09763296693563461}
+{"call": 57522, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.1776200532913208, "best_so_far": 0.09763296693563461}
+{"call": 57523, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1133465766906738, "best_so_far": 0.09763296693563461}
+{"call": 57524, "smiles": "Cn1cc(CNc2ccccc2Cl)c(-c2cccc(F)c2)n1", "score": -0.8081164956092834, "best_so_far": 0.09763296693563461}
+{"call": 57525, "smiles": "Cc1ccccc1CNC(=O)C(C)(C)c1ccc(Br)cc1", "score": -1.1073890924453735, "best_so_far": 0.09763296693563461}
+{"call": 57526, "smiles": "O=C1NCCN1c1ccc(CNc2nc3ccccc3s2)cc1", "score": -0.8788388967514038, "best_so_far": 0.09763296693563461}
+{"call": 57527, "smiles": "Cn1cc(COc2ccc(Cl)cc2)c(-c2ccccc2Cl)n1", "score": -0.8446017503738403, "best_so_far": 0.09763296693563461}
+{"call": 57528, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(Br)nc1", "score": -1.4366267919540405, "best_so_far": 0.09763296693563461}
+{"call": 57529, "smiles": "Cc1ccc(NC(=O)N2CC[NH2+]C[C@H]2C2CCCCC2)c(Cl)c1", "score": -0.8216977715492249, "best_so_far": 0.09763296693563461}
+{"call": 57530, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(O)cc1Cl", "score": -0.8695647120475769, "best_so_far": 0.09763296693563461}
+{"call": 57531, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1O", "score": -0.9394069314002991, "best_so_far": 0.09763296693563461}
+{"call": 57532, "smiles": "O=C(NC[C@H](O)c1ccc(F)c(F)c1)c1ccc(O)cc1", "score": -1.1353914737701416, "best_so_far": 0.09763296693563461}
+{"call": 57533, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.7934398651123047, "best_so_far": 0.09763296693563461}
+{"call": 57534, "smiles": "O=C(NCc1ccc(Cl)c(O)c1)c1cc2ccccc2o1", "score": -1.107439398765564, "best_so_far": 0.09763296693563461}
+{"call": 57535, "smiles": "O=C(NCCc1ccc(Cl)c(Br)c1)C1CC(F)(F)C1", "score": -0.8336935639381409, "best_so_far": 0.09763296693563461}
+{"call": 57536, "smiles": "Cc1c(CNc2ccccc2F)c(-c2ccccc2)nn1C", "score": -0.8300731182098389, "best_so_far": 0.09763296693563461}
+{"call": 57537, "smiles": "Brc1ccccc1COc1ccc2[nH]nc(-c3ccccc3)c2c1", "score": -0.8428125977516174, "best_so_far": 0.09763296693563461}
+{"call": 57538, "smiles": "Cc1ccccc1NCc1cn(C)nc1-c1cccc(F)c1", "score": -0.948534369468689, "best_so_far": 0.09763296693563461}
+{"call": 57539, "smiles": "Cc1ccccc1CN1CCN(Cc2ccccc2)CCC1=O", "score": -1.340024709701538, "best_so_far": 0.09763296693563461}
+{"call": 57540, "smiles": "O=C(N[C@@H]1CCC[C@H]([NH+]2CCCCC2)C1)c1ccc(O)cc1O", "score": -1.1187433004379272, "best_so_far": 0.09763296693563461}
+{"call": 57541, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(N)c1", "score": -1.0900752544403076, "best_so_far": 0.09763296693563461}
+{"call": 57542, "smiles": "CC1(C)CCN(C(=O)N[C@H]2CC[NH+](C3CCCCC3)C2)C1", "score": -1.3513025045394897, "best_so_far": 0.09763296693563461}
+{"call": 57543, "smiles": "O=C(N[C@@H]1CCC[C@@H]([NH+]2CCCCC2)C1)c1ccc(F)cc1O", "score": -0.9958996772766113, "best_so_far": 0.09763296693563461}
+{"call": 57544, "smiles": "Cc1nnc(SCc2cccc(F)c2)n1-c1ccccc1Cl", "score": -0.6492605209350586, "best_so_far": 0.09763296693563461}
+{"call": 57545, "smiles": "Cn1cc(NCc2cccc(Br)c2)c(-c2ccccc2F)n1", "score": -0.8067334294319153, "best_so_far": 0.09763296693563461}
+{"call": 57546, "smiles": "Nc1ccccc1COc1ccc(-c2nc3ccccc3o2)cc1", "score": -1.0497140884399414, "best_so_far": 0.09763296693563461}
+{"call": 57547, "smiles": "Cc1ccccc1C[NH+]1C[C@H](O)C[C@@H]1Cc1ccc(F)cc1", "score": -1.366711974143982, "best_so_far": 0.09763296693563461}
+{"call": 57548, "smiles": "O=C(CCC1CCCC1)NC1CCN(c2ccccc2F)CC1", "score": -1.1921991109848022, "best_so_far": 0.09763296693563461}
+{"call": 57549, "smiles": "O=C(CCOc1ccccc1F)N[C@@H]1CCc2ccccc2C1", "score": -1.2164552211761475, "best_so_far": 0.09763296693563461}
+{"call": 57550, "smiles": "Cc1nc(CNC(=O)CC(C)(C)c2ccccc2Cl)cs1", "score": -1.060736060142517, "best_so_far": 0.09763296693563461}
+{"call": 57551, "smiles": "Cc1ccccc1OCCC(=O)Nc1ccc2c(c1)CCCC2", "score": -1.266571044921875, "best_so_far": 0.09763296693563461}
+{"call": 57552, "smiles": "O=C(Nc1ccccc1F)c1cccnc1-c1ccc(F)cc1", "score": -0.8869957327842712, "best_so_far": 0.09763296693563461}
+{"call": 57553, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0833234786987305, "best_so_far": 0.09763296693563461}
+{"call": 57554, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "score": -0.8230531215667725, "best_so_far": 0.09763296693563461}
+{"call": 57555, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.9776018857955933, "best_so_far": 0.09763296693563461}
+{"call": 57556, "smiles": "N#Cc1ccc(NCc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2894339561462402, "best_so_far": 0.09763296693563461}
+{"call": 57557, "smiles": "O=C1CCCN1c1ccc(OCc2nc3ccccc3[nH]2)cc1", "score": -1.0705626010894775, "best_so_far": 0.09763296693563461}
+{"call": 57558, "smiles": "N#Cc1ccc(CNc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.3235002756118774, "best_so_far": 0.09763296693563461}
+{"call": 57559, "smiles": "C[C@H]1CCCC[C@H]1[NH2+]Cc1cn(C)nc1-c1ccc(Br)cc1", "score": -0.7645027041435242, "best_so_far": 0.09763296693563461}
+{"call": 57560, "smiles": "Cc1cccc(CSc2nnc(O)n2-c2ccccc2Cl)c1", "score": -0.7918251752853394, "best_so_far": 0.09763296693563461}
+{"call": 57561, "smiles": "Cc1ccccc1-n1c(O)nnc1SCc1cccc(Cl)c1", "score": -0.7946193814277649, "best_so_far": 0.09763296693563461}
+{"call": 57562, "smiles": "Cc1cccc(CSc2nnc(C)n2-c2ccccc2F)c1", "score": -0.7640565037727356, "best_so_far": 0.09763296693563461}
+{"call": 57563, "smiles": "Cc1nnc(SCc2cccc(N)c2)n1-c1ccccc1Cl", "score": -0.6548410654067993, "best_so_far": 0.09763296693563461}
+{"call": 57564, "smiles": "C[C@@H]1CCCC[C@H]1[NH2+]Cc1cn(C)nc1-c1ccc(Br)cc1", "score": -0.7741790413856506, "best_so_far": 0.09763296693563461}
+{"call": 57565, "smiles": "Cn1cc(C[NH2+][C@H]2CCCC[C@H]2[NH3+])c(-c2ccc(Br)cc2)n1", "score": -0.7403799891471863, "best_so_far": 0.09763296693563461}
+{"call": 57566, "smiles": "C[C@H]1CCCC[C@H]1[NH2+]Cc1cn(C)nc1-c1ccc(Br)cc1", "score": -0.7731199264526367, "best_so_far": 0.09763296693563461}
+{"call": 57567, "smiles": "Cc1cc(C[NH2+][C@@H]2CCCC[C@@H]2C)n(-c2ccc(Cl)cc2)n1", "score": -0.8109637498855591, "best_so_far": 0.09763296693563461}
+{"call": 57568, "smiles": "O=C(NCc1ccc(F)c(I)c1)N1CCc2[nH]ccc2C1", "score": -0.7393990755081177, "best_so_far": 0.09763296693563461}
+{"call": 57569, "smiles": "Cc1ccc(CNC(=O)N2CC[NH+]3CCC[C@@H]3C2)cc1Br", "score": -0.887871503829956, "best_so_far": 0.09763296693563461}
+{"call": 57570, "smiles": "Cc1cc(CNC(=O)N2CC[NH+]3CCC[C@H]3C2)ccc1Cl", "score": -0.9151737689971924, "best_so_far": 0.09763296693563461}
+{"call": 57571, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7494953870773315, "best_so_far": 0.09763296693563461}
+{"call": 57572, "smiles": "Cc1cc(NCc2cccc(F)c2)n(-c2ccccc2Cl)n1", "score": -0.83281409740448, "best_so_far": 0.09763296693563461}
+{"call": 57573, "smiles": "Cc1cc(NCc2cccc(Cl)c2)n(-c2ccccc2Br)n1", "score": -0.7602872848510742, "best_so_far": 0.09763296693563461}
+{"call": 57574, "smiles": "Cc1cc(NCc2cccc(Cl)c2)n(-c2ccccc2F)n1", "score": -0.9492981433868408, "best_so_far": 0.09763296693563461}
+{"call": 57575, "smiles": "Cc1cccc(CNc2cc(C)nn2-c2ccccc2Cl)c1", "score": -0.9046672582626343, "best_so_far": 0.09763296693563461}
+{"call": 57576, "smiles": "O=C(N[C@@H]1CCCC[C@H]1C1CCCCC1)c1ccc(F)cc1O", "score": -0.9331865906715393, "best_so_far": 0.09763296693563461}
+{"call": 57577, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CC[NH2+]C[C@@H]1C1CCCCC1", "score": -0.6880297660827637, "best_so_far": 0.09763296693563461}
+{"call": 57578, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH2+]C[C@@H]1C1CCCCC1", "score": -0.7526397109031677, "best_so_far": 0.09763296693563461}
+{"call": 57579, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CCCC[C@H]1C1CCCCC1", "score": -1.013482689857483, "best_so_far": 0.09763296693563461}
+{"call": 57580, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9259732365608215, "best_so_far": 0.09763296693563461}
+{"call": 57581, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.9693625569343567, "best_so_far": 0.09763296693563461}
+{"call": 57582, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.0027331113815308, "best_so_far": 0.09763296693563461}
+{"call": 57583, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCCO[C@H]2c2ccccc2F)cc1", "score": -1.0539968013763428, "best_so_far": 0.09763296693563461}
+{"call": 57584, "smiles": "Cc1ccccc1NCc1c(C)c(C)nn1-c1ccccc1", "score": -0.8839296102523804, "best_so_far": 0.09763296693563461}
+{"call": 57585, "smiles": "Cc1c(CNc2ccccc2Br)c(-c2ccccc2)nn1C", "score": -0.7378403544425964, "best_so_far": 0.09763296693563461}
+{"call": 57586, "smiles": "Cc1c(CNc2ccccc2Cl)c(-c2ccccc2)nn1C", "score": -0.8543012738227844, "best_so_far": 0.09763296693563461}
+{"call": 57587, "smiles": "Cc1c(NCc2ccccc2F)c(-c2ccccc2)nn1C", "score": -0.9313710927963257, "best_so_far": 0.09763296693563461}
+{"call": 57588, "smiles": "CC1(O)CN(C(=O)NCCc2ccc(Br)c(Cl)c2)C1", "score": -1.1418856382369995, "best_so_far": 0.09763296693563461}
+{"call": 57589, "smiles": "O=C(NCCc1ccc(Cl)c(F)c1)[C@@H]1CC12CCOCC2", "score": -1.2464741468429565, "best_so_far": 0.09763296693563461}
+{"call": 57590, "smiles": "CC1(O)CC(C(=O)NCCc2ccc(F)c(Br)c2)C1", "score": -1.2420494556427002, "best_so_far": 0.09763296693563461}
+{"call": 57591, "smiles": "C[C@@H]1C[NH+](C)CCN1C(=O)NCCc1ccc(F)c(Br)c1", "score": -0.7425459623336792, "best_so_far": 0.09763296693563461}
+{"call": 57592, "smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cc1", "score": -1.2992609739303589, "best_so_far": 0.09763296693563461}
+{"call": 57593, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@@H]1F)c1cccc(-c2ccc(Br)cc2)c1", "score": -0.8436524868011475, "best_so_far": 0.09763296693563461}
+{"call": 57594, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.2726821899414062, "best_so_far": 0.09763296693563461}
+{"call": 57595, "smiles": "O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1", "score": -1.4981268644332886, "best_so_far": 0.09763296693563461}
+{"call": 57596, "smiles": "Nc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(F)c1", "score": -1.0470508337020874, "best_so_far": 0.09763296693563461}
+{"call": 57597, "smiles": "Cc1noc(-c2ccc(NC(=O)c3ccc(C)c(F)c3)cc2)n1", "score": -0.9028279185295105, "best_so_far": 0.09763296693563461}
+{"call": 57598, "smiles": "Nc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cc1", "score": -1.53156316280365, "best_so_far": 0.09763296693563461}
+{"call": 57599, "smiles": "CC(C)n1ccc(C2CCN(C(=O)c3cccnc3O)CC2)n1", "score": -0.7718778848648071, "best_so_far": 0.09763296693563461}
+{"call": 57600, "smiles": "Cn1cc(CNC(=O)N2CCC(F)CC2)c2ccccc21", "score": -0.9533940553665161, "best_so_far": 0.09763296693563461}
+{"call": 57601, "smiles": "O=C(c1csc(Cc2ccccc2)n1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.9620549082756042, "best_so_far": 0.09763296693563461}
+{"call": 57602, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1656166315078735, "best_so_far": 0.09763296693563461}
+{"call": 57603, "smiles": "O=C(Cc1ccccc1)NCc1nc2ccc(Cl)cc2[nH]1", "score": -1.104533076286316, "best_so_far": 0.09763296693563461}
+{"call": 57604, "smiles": "Cc1ccc(C(=O)N2CC[NH+]([C@H](C)c3ccccc3)CC2)cc1", "score": -1.1632078886032104, "best_so_far": 0.09763296693563461}
+{"call": 57605, "smiles": "Fc1ccc(OCCn2c(S)nnc2-c2ccccc2)cc1", "score": -1.0980173349380493, "best_so_far": 0.09763296693563461}
+{"call": 57606, "smiles": "Cc1ccc(NC(=O)NCC2CCCCC2)nc1", "score": -1.627008318901062, "best_so_far": 0.09763296693563461}
+{"call": 57607, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(C)c1", "score": -1.2147443294525146, "best_so_far": 0.09763296693563461}
+{"call": 57608, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(CC(C)(C)O)cc2)C1", "score": -1.526024580001831, "best_so_far": 0.09763296693563461}
+{"call": 57609, "smiles": "CCCCCCCCCCCCCCc1ccc(OCc2ccccc2)cc1", "score": -1.5573608875274658, "best_so_far": 0.09763296693563461}
+{"call": 57610, "smiles": "CN1CCCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1", "score": -1.3775933980941772, "best_so_far": 0.09763296693563461}
+{"call": 57611, "smiles": "COc1ccc(-c2noc(CN3CC(C)NC(C)C3)n2)cc1", "score": -1.0368292331695557, "best_so_far": 0.09763296693563461}
+{"call": 57612, "smiles": "C[C@@H]1CCCCN(C(=O)Nc2ccc(N3CCOCC3)cc2)C1", "score": -1.3915925025939941, "best_so_far": 0.09763296693563461}
+{"call": 57613, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.95098876953125, "best_so_far": 0.09763296693563461}
+{"call": 57614, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.073416829109192, "best_so_far": 0.09763296693563461}
+{"call": 57615, "smiles": "CC(C)c1ccc(NC(=O)N2CCC3(CCCC3)C2)cc1", "score": -1.3905434608459473, "best_so_far": 0.09763296693563461}
+{"call": 57616, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -1.4018018245697021, "best_so_far": 0.09763296693563461}
+{"call": 57617, "smiles": "CCC1CCN(C(=O)c2cc(-c3ccc(F)cc3)nn2C)CC1", "score": -0.6213106513023376, "best_so_far": 0.09763296693563461}
+{"call": 57618, "smiles": "Nc1ccc(NC(=O)NCc2ccccc2)cc1", "score": -1.6700608730316162, "best_so_far": 0.09763296693563461}
+{"call": 57619, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)n1", "score": -1.0125303268432617, "best_so_far": 0.09763296693563461}
+{"call": 57620, "smiles": "Cc1ccc(C)c(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "score": -1.0500450134277344, "best_so_far": 0.09763296693563461}
+{"call": 57621, "smiles": "C[C@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.027672529220581, "best_so_far": 0.09763296693563461}
+{"call": 57622, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(O)cc1F", "score": -1.072158694267273, "best_so_far": 0.09763296693563461}
+{"call": 57623, "smiles": "C[NH+]1CC[C@]2(CCC(C(=O)N3CC[C@@H](c4ccc(F)cc4)C3)C2)C1", "score": -0.9241255521774292, "best_so_far": 0.09763296693563461}
+{"call": 57624, "smiles": "C[C@H](Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.4344593286514282, "best_so_far": 0.09763296693563461}
+{"call": 57625, "smiles": "Cc1ccc(C(=O)N2CCN(C(C)c3ccccc3)CC2)cc1", "score": -1.1506577730178833, "best_so_far": 0.09763296693563461}
+{"call": 57626, "smiles": "C[C@H]1CCCCN(C(=O)Nc2ccc(-c3ccccc3)nc2)C1", "score": -1.2490806579589844, "best_so_far": 0.09763296693563461}
+{"call": 57627, "smiles": "Cc1cc(C(=O)N2CCN(c3ccccc3)C(C)(C)C2)ccc1F", "score": -0.7947849631309509, "best_so_far": 0.09763296693563461}
+{"call": 57628, "smiles": "CCc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1", "score": -1.1100376844406128, "best_so_far": 0.09763296693563461}
+{"call": 57629, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.556939423084259, "best_so_far": 0.09763296693563461}
+{"call": 57630, "smiles": "CC(c1ccccc1)C1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.0619902610778809, "best_so_far": 0.09763296693563461}
+{"call": 57631, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1480515003204346, "best_so_far": 0.09763296693563461}
+{"call": 57632, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1171410083770752, "best_so_far": 0.09763296693563461}
+{"call": 57633, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.2126816511154175, "best_so_far": 0.09763296693563461}
+{"call": 57634, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "score": -1.363907814025879, "best_so_far": 0.09763296693563461}
+{"call": 57635, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1", "score": -1.1832454204559326, "best_so_far": 0.09763296693563461}
+{"call": 57636, "smiles": "Cc1cc(Br)ccc1NC(=O)c1cccc(-c2ccccc2)c1", "score": -1.0077135562896729, "best_so_far": 0.09763296693563461}
+{"call": 57637, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.024247169494629, "best_so_far": 0.09763296693563461}
+{"call": 57638, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.149485468864441, "best_so_far": 0.09763296693563461}
+{"call": 57639, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9899865388870239, "best_so_far": 0.09763296693563461}
+{"call": 57640, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1465598344802856, "best_so_far": 0.09763296693563461}
+{"call": 57641, "smiles": "O=C1CCCN1C[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1", "score": -1.0819499492645264, "best_so_far": 0.09763296693563461}
+{"call": 57642, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1890329122543335, "best_so_far": 0.09763296693563461}
+{"call": 57643, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.363174557685852, "best_so_far": 0.09763296693563461}
+{"call": 57644, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1174052953720093, "best_so_far": 0.09763296693563461}
+{"call": 57645, "smiles": "Cc1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)c(Cl)c1", "score": -1.0855906009674072, "best_so_far": 0.09763296693563461}
+{"call": 57646, "smiles": "CS(=O)(=O)C1CCCN(C(=O)C2CCN(c3ccccc3)CC2)C1", "score": -1.1167643070220947, "best_so_far": 0.09763296693563461}
+{"call": 57647, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.1845848560333252, "best_so_far": 0.09763296693563461}
+{"call": 57648, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(Cl)ccc1Cl", "score": -0.7540892958641052, "best_so_far": 0.09763296693563461}
+{"call": 57649, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.9203514456748962, "best_so_far": 0.09763296693563461}
+{"call": 57650, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCCC[C@H]1c1ccccc1", "score": -0.9437949657440186, "best_so_far": 0.09763296693563461}
+{"call": 57651, "smiles": "O=C(NC1CCCN(c2ccccc2F)C1)c1ccc(Cl)cc1", "score": -0.8932190537452698, "best_so_far": 0.09763296693563461}
+{"call": 57652, "smiles": "Cc1ccc(C(=O)N2CC[C@](O)(Cc3cccs3)C2)cc1", "score": -1.5077695846557617, "best_so_far": 0.09763296693563461}
+{"call": 57653, "smiles": "O=C(c1cc2ccccc2o1)N1CC[NH+](C[C@@H]2CCOC2)CC1", "score": -1.28048574924469, "best_so_far": 0.09763296693563461}
+{"call": 57654, "smiles": "O=C(N[C@H]1CCC[C@@H]1c1ccccc1)N1CCc2cn[nH]c2C1", "score": -0.9538499712944031, "best_so_far": 0.09763296693563461}
+{"call": 57655, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)N1CCC[C@@H]1c1ccccc1", "score": -1.231819748878479, "best_so_far": 0.09763296693563461}
+{"call": 57656, "smiles": "CC(O)=Nc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn1", "score": -0.7825589179992676, "best_so_far": 0.09763296693563461}
+{"call": 57657, "smiles": "Cc1ccnc(C2CCN(C(=O)c3cc4cc(F)ccc4o3)CC2)c1F", "score": -0.284582257270813, "best_so_far": 0.09763296693563461}
+{"call": 57658, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.45451897382736206, "best_so_far": 0.09763296693563461}
+{"call": 57659, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.38158097863197327, "best_so_far": 0.09763296693563461}
+{"call": 57660, "smiles": "C[C@@H]1OCCN(C(=O)Nc2ccc(N3CCCCC3)cc2)[C@@H]1C", "score": -1.174821138381958, "best_so_far": 0.09763296693563461}
+{"call": 57661, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0820518732070923, "best_so_far": 0.09763296693563461}
+{"call": 57662, "smiles": "C[C@@H]1CCCCN(C(=O)Nc2ccc(N3CCCCC3)cc2)C1", "score": -1.2781648635864258, "best_so_far": 0.09763296693563461}
+{"call": 57663, "smiles": "O=C(N[C@H]1CC12CCOCC2)c1ccc(N2CCCCC2)cc1", "score": -1.3605728149414062, "best_so_far": 0.09763296693563461}
+{"call": 57664, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)C(C)(C)C2)cn1", "score": -0.703653872013092, "best_so_far": 0.09763296693563461}
+{"call": 57665, "smiles": "CC1(C)CN(C(=O)c2ccc(O)nc2)CC[C@H]1c1ccc(F)cc1", "score": -0.7714576125144958, "best_so_far": 0.09763296693563461}
+{"call": 57666, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)C(C)(C)C2)nn1", "score": -0.5755184292793274, "best_so_far": 0.09763296693563461}
+{"call": 57667, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)cc2)CC[C@@H]1c1ccc(F)cc1", "score": -0.6790672540664673, "best_so_far": 0.09763296693563461}
+{"call": 57668, "smiles": "Cc1ccc(N2CCC[C@@H](NC(=O)[C@@H]3CCCOC3)C2)c(Cl)c1", "score": -1.0575323104858398, "best_so_far": 0.09763296693563461}
+{"call": 57669, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -1.0477626323699951, "best_so_far": 0.09763296693563461}
+{"call": 57670, "smiles": "Cc1ccccc1N1CCC[C@@H](NC(=O)c2ccc(F)nc2)C1", "score": -0.9063059687614441, "best_so_far": 0.09763296693563461}
+{"call": 57671, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2F)C1)c1cccnc1", "score": -0.8707981705665588, "best_so_far": 0.09763296693563461}
+{"call": 57672, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "score": -0.9476404190063477, "best_so_far": 0.09763296693563461}
+{"call": 57673, "smiles": "O=C(Nc1ccc(F)cc1Br)c1ccc(N2CCCCC2)nc1", "score": -0.7637714147567749, "best_so_far": 0.09763296693563461}
+{"call": 57674, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCCCC2)nc1", "score": -0.7752795219421387, "best_so_far": 0.09763296693563461}
+{"call": 57675, "smiles": "CC(C)(O)CNC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.488552212715149, "best_so_far": 0.09763296693563461}
+{"call": 57676, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1cc(F)ccc1F", "score": -0.8888991475105286, "best_so_far": 0.09763296693563461}
+{"call": 57677, "smiles": "Nc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(F)c1", "score": -0.9144386053085327, "best_so_far": 0.09763296693563461}
+{"call": 57678, "smiles": "Cc1cc(Br)ccc1NC(=O)[C@H]1CCCC[C@H]1c1ccccc1", "score": -0.8803425431251526, "best_so_far": 0.09763296693563461}
+{"call": 57679, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(C)n1", "score": -0.8945758938789368, "best_so_far": 0.09763296693563461}
+{"call": 57680, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)N1CCC[C@H]1c1ccccc1", "score": -1.152933955192566, "best_so_far": 0.09763296693563461}
+{"call": 57681, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)N1CCC[C@H]1c1ccccc1", "score": -1.0881658792495728, "best_so_far": 0.09763296693563461}
+{"call": 57682, "smiles": "O=C(N[C@H]1CCC[C@@H]1c1ccccc1)c1cc2ccccc2o1", "score": -1.1820486783981323, "best_so_far": 0.09763296693563461}
+{"call": 57683, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)N1CCC[C@@H]1c1ccccc1", "score": -1.1510982513427734, "best_so_far": 0.09763296693563461}
+{"call": 57684, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.2203434705734253, "best_so_far": 0.09763296693563461}
+{"call": 57685, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.1963510513305664, "best_so_far": 0.09763296693563461}
+{"call": 57686, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9934682846069336, "best_so_far": 0.09763296693563461}
+{"call": 57687, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cc1", "score": -1.104756474494934, "best_so_far": 0.09763296693563461}
+{"call": 57688, "smiles": "Cc1ccnc(C2CCN(C(=O)c3c[nH]c4ccc(F)cc34)CC2)c1N", "score": -0.18053945899009705, "best_so_far": 0.09763296693563461}
+{"call": 57689, "smiles": "Cc1ccnc(C2CCN(C(=O)c3c[nH]c4ccc(Cl)cc34)CC2)c1C", "score": -0.11301080882549286, "best_so_far": 0.09763296693563461}
+{"call": 57690, "smiles": "Cc1ccnc(C2CCN(C(=O)c3n[nH]c4ccc(F)cc34)CC2)c1C", "score": -0.06625282019376755, "best_so_far": 0.09763296693563461}
+{"call": 57691, "smiles": "Cc1ccc2[nH]cc(C(=O)N3CCC(c4nccc(C)c4Br)CC3)c2c1", "score": -0.10578834265470505, "best_so_far": 0.09763296693563461}
+{"call": 57692, "smiles": "O=C1CCc2cc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.5725334286689758, "best_so_far": 0.09763296693563461}
+{"call": 57693, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)cc1", "score": -0.48487159609794617, "best_so_far": 0.09763296693563461}
+{"call": 57694, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.5834065675735474, "best_so_far": 0.09763296693563461}
+{"call": 57695, "smiles": "O=CN1CCC(c2ccc(F)cc2)CC1", "score": -1.7339516878128052, "best_so_far": 0.09763296693563461}
+{"call": 57696, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4393528699874878, "best_so_far": 0.09763296693563461}
+{"call": 57697, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5304280519485474, "best_so_far": 0.09763296693563461}
+{"call": 57698, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(Cl)c4ccccc4n3)CC2)cc1", "score": -0.40664032101631165, "best_so_far": 0.09763296693563461}
+{"call": 57699, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7662742137908936, "best_so_far": 0.09763296693563461}
+{"call": 57700, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)nn2)CCN1c1ccc(F)cc1", "score": -0.45334842801094055, "best_so_far": 0.09763296693563461}
+{"call": 57701, "smiles": "Cc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C(C)(C)C2)nn1", "score": -0.6817141771316528, "best_so_far": 0.09763296693563461}
+{"call": 57702, "smiles": "Cc1cc(C(=O)N2CC[C@@H](c3ccc(Cl)cc3)C(C)(C)C2)ncn1", "score": -0.5451434850692749, "best_so_far": 0.09763296693563461}
+{"call": 57703, "smiles": "Cc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C(C)(C)C2)cc1", "score": -0.9024814367294312, "best_so_far": 0.09763296693563461}
+{"call": 57704, "smiles": "CC1(C)CN(C(=O)c2ccc(Br)cc2)CCN1c1ccc(F)cc1", "score": -0.6727879643440247, "best_so_far": 0.09763296693563461}
+{"call": 57705, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)cc1", "score": -0.7573296427726746, "best_so_far": 0.09763296693563461}
+{"call": 57706, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)cc2)CC[C@@H]1c1ccc(F)cc1", "score": -0.6716305613517761, "best_so_far": 0.09763296693563461}
+{"call": 57707, "smiles": "CC1(C)CN(C(=O)c2ccc(N)cn2)CCN1c1ccc(F)cc1", "score": -0.7762654423713684, "best_so_far": 0.09763296693563461}
+{"call": 57708, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)C(C)(C)C2)cn1", "score": -0.7051333785057068, "best_so_far": 0.09763296693563461}
+{"call": 57709, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)C(C)(C)C2)cc1", "score": -0.832802951335907, "best_so_far": 0.09763296693563461}
+{"call": 57710, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)C(C)(C)C2)cn1", "score": -0.806228756904602, "best_so_far": 0.09763296693563461}
+{"call": 57711, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)C(C)(C)C2)nc1", "score": -0.8256507515907288, "best_so_far": 0.09763296693563461}
+{"call": 57712, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(C)c1", "score": -0.9964848756790161, "best_so_far": 0.09763296693563461}
+{"call": 57713, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)nc1", "score": -0.7857099175453186, "best_so_far": 0.09763296693563461}
+{"call": 57714, "smiles": "Cc1ccc(Cl)cc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.8246273398399353, "best_so_far": 0.09763296693563461}
+{"call": 57715, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(N2CCCCC2)nc1", "score": -0.806182324886322, "best_so_far": 0.09763296693563461}
+{"call": 57716, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cn2)CCN1c1ccc(F)cc1", "score": -0.6584533452987671, "best_so_far": 0.09763296693563461}
+{"call": 57717, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CC[C@H]1c1ccc(F)cc1", "score": -0.736257016658783, "best_so_far": 0.09763296693563461}
+{"call": 57718, "smiles": "CC1(C)CN(C(=O)c2ccc(I)cc2)CCN1c1ccc(F)cc1", "score": -0.5986183881759644, "best_so_far": 0.09763296693563461}
+{"call": 57719, "smiles": "CC1(C)CN(C(=O)c2ccc(O)cc2)CCN1c1ccc(F)cc1", "score": -0.880813479423523, "best_so_far": 0.09763296693563461}
+{"call": 57720, "smiles": "Fc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1Br", "score": -1.2482949495315552, "best_so_far": 0.09763296693563461}
+{"call": 57721, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@@H](O)Cc1ccccc1", "score": -1.4885958433151245, "best_so_far": 0.09763296693563461}
+{"call": 57722, "smiles": "O=C(NCC[NH+]1CCCC1)Nc1ccc(O)cc1", "score": -1.6825246810913086, "best_so_far": 0.09763296693563461}
+{"call": 57723, "smiles": "CCOc1ccc(N2CCN(c3ccc(C#N)cc3)CC2)cc1", "score": -1.2401142120361328, "best_so_far": 0.09763296693563461}
+{"call": 57724, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3736380338668823, "best_so_far": 0.09763296693563461}
+{"call": 57725, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@H]2C[C@H]2c2cc(Cl)ccc2Cl)C1", "score": -0.6577228903770447, "best_so_far": 0.09763296693563461}
+{"call": 57726, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3818328380584717, "best_so_far": 0.09763296693563461}
+{"call": 57727, "smiles": "O=C(C[C@@H]1CCC(F)(F)C1)NCc1ccc(Br)cc1", "score": -1.2968249320983887, "best_so_far": 0.09763296693563461}
+{"call": 57728, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)o1", "score": -1.2935755252838135, "best_so_far": 0.09763296693563461}
+{"call": 57729, "smiles": "C[C@@H](CC(=O)NC[C@@H]1CCC[NH+](C)C1)c1cccc(Br)c1", "score": -1.2050588130950928, "best_so_far": 0.09763296693563461}
+{"call": 57730, "smiles": "C[C@@H]1C[NH+](Cc2ccc(Br)cc2)C[C@@H](Cc2ccccc2)O1", "score": -1.4679114818572998, "best_so_far": 0.09763296693563461}
+{"call": 57731, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0246597528457642, "best_so_far": 0.09763296693563461}
+{"call": 57732, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)C[C@@H]2C)cc1", "score": -1.470674753189087, "best_so_far": 0.09763296693563461}
+{"call": 57733, "smiles": "CC(NC(=O)N1CCC(N2CCCCC2)CC1)C(F)(F)F", "score": -0.9586616158485413, "best_so_far": 0.09763296693563461}
+{"call": 57734, "smiles": "Cc1ccc([C@H]2CCCN(C(=O)c3ccc4ncc(C)nc4c3)C2)cc1", "score": -0.46992334723472595, "best_so_far": 0.09763296693563461}
+{"call": 57735, "smiles": "Nc1ccc(CNC(=O)c2cc3ccc(F)cc3[nH]2)cc1", "score": -1.1673001050949097, "best_so_far": 0.09763296693563461}
+{"call": 57736, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9250546097755432, "best_so_far": 0.09763296693563461}
+{"call": 57737, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)cn1", "score": -1.4774956703186035, "best_so_far": 0.09763296693563461}
+{"call": 57738, "smiles": "Cc1cccnc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.9690011143684387, "best_so_far": 0.09763296693563461}
+{"call": 57739, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(N)c1", "score": -1.0085738897323608, "best_so_far": 0.09763296693563461}
+{"call": 57740, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9430725574493408, "best_so_far": 0.09763296693563461}
+{"call": 57741, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(C)cc3)CC2)cc1", "score": -1.4816597700119019, "best_so_far": 0.09763296693563461}
+{"call": 57742, "smiles": "Cc1ccc(CN)cc1", "score": -1.9852774143218994, "best_so_far": 0.09763296693563461}
+{"call": 57743, "smiles": "Cc1cccnc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.113805890083313, "best_so_far": 0.09763296693563461}
+{"call": 57744, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "score": -1.1319289207458496, "best_so_far": 0.09763296693563461}
+{"call": 57745, "smiles": "CC(C)[NH+]1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1", "score": -1.0614142417907715, "best_so_far": 0.09763296693563461}
+{"call": 57746, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)n1", "score": -1.1100407838821411, "best_so_far": 0.09763296693563461}
+{"call": 57747, "smiles": "CC1(C)CCCN(C(=O)Nc2ccc(C(N)=O)cc2)C1", "score": -1.37948739528656, "best_so_far": 0.09763296693563461}
+{"call": 57748, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0850441455841064, "best_so_far": 0.09763296693563461}
+{"call": 57749, "smiles": "Cc1ccc(N2CCN(C(=O)[C@H](CC(C)C)c3ccccc3)CC2)cc1", "score": -0.9317116737365723, "best_so_far": 0.09763296693563461}
+{"call": 57750, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0137050151824951, "best_so_far": 0.09763296693563461}
+{"call": 57751, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1", "score": -0.9920639991760254, "best_so_far": 0.09763296693563461}
+{"call": 57752, "smiles": "C[NH+]1CCC(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.1517099142074585, "best_so_far": 0.09763296693563461}
+{"call": 57753, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8023175597190857, "best_so_far": 0.09763296693563461}
+{"call": 57754, "smiles": "Cc1ccccc1CN1CCN(C(=O)C2CCC(O)CC2)CC1", "score": -1.2807927131652832, "best_so_far": 0.09763296693563461}
+{"call": 57755, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.7925209403038025, "best_so_far": 0.09763296693563461}
+{"call": 57756, "smiles": "Cc1cc(C)cc(N2CCN(C(=O)c3cc(C)nc(C)c3)CC2)c1", "score": -0.6338733434677124, "best_so_far": 0.09763296693563461}
+{"call": 57757, "smiles": "Cc1ccc(Cl)cc1NC(=O)N1CCO[C@H](c2ccccc2)C1", "score": -1.1008589267730713, "best_so_far": 0.09763296693563461}
+{"call": 57758, "smiles": "C[NH+]1CCC(C(=O)N[C@H]2C[C@H]2c2cc(F)ccc2F)CC1", "score": -0.8833855986595154, "best_so_far": 0.09763296693563461}
+{"call": 57759, "smiles": "O=C(NCc1ccc2c(c1)CCO2)c1cc(F)ccc1O", "score": -1.1071313619613647, "best_so_far": 0.09763296693563461}
+{"call": 57760, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "score": -1.0761868953704834, "best_so_far": 0.09763296693563461}
+{"call": 57761, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -1.0668977499008179, "best_so_far": 0.09763296693563461}
+{"call": 57762, "smiles": "Cc1ccc(CC(=O)Nc2ccc(N3CCCC3)cc2)s1", "score": -1.3598660230636597, "best_so_far": 0.09763296693563461}
+{"call": 57763, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.24582040309906, "best_so_far": 0.09763296693563461}
+{"call": 57764, "smiles": "O=C(c1cc(Cl)ccc1O)N1CCN(Cc2ccccc2)CC1", "score": -1.1783583164215088, "best_so_far": 0.09763296693563461}
+{"call": 57765, "smiles": "C[C@H](c1ccccc1)N1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.410847783088684, "best_so_far": 0.09763296693563461}
+{"call": 57766, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](c3ccccc3)C2)cc1", "score": -1.1214569807052612, "best_so_far": 0.09763296693563461}
+{"call": 57767, "smiles": "Cc1cc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)ccc1F", "score": -0.7978246212005615, "best_so_far": 0.09763296693563461}
+{"call": 57768, "smiles": "Nc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3091387748718262, "best_so_far": 0.09763296693563461}
+{"call": 57769, "smiles": "CN1CCN(c2ccc(OCc3ccc(Cl)cc3)cc2)CC1", "score": -1.2555238008499146, "best_so_far": 0.09763296693563461}
+{"call": 57770, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1238536834716797, "best_so_far": 0.09763296693563461}
+{"call": 57771, "smiles": "O=C(Nc1ccc([O-])cc1O)c1ccc(-c2ccccc2)cc1", "score": -1.3220726251602173, "best_so_far": 0.09763296693563461}
+{"call": 57772, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9832499027252197, "best_so_far": 0.09763296693563461}
+{"call": 57773, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.059630274772644, "best_so_far": 0.09763296693563461}
+{"call": 57774, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2cn[nH]c2c1", "score": -1.0523017644882202, "best_so_far": 0.09763296693563461}
+{"call": 57775, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "score": -0.9391419887542725, "best_so_far": 0.09763296693563461}
+{"call": 57776, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CC2CCCCCC2)CC1", "score": -1.3821808099746704, "best_so_far": 0.09763296693563461}
+{"call": 57777, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.440818428993225, "best_so_far": 0.09763296693563461}
+{"call": 57778, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1", "score": -1.4270572662353516, "best_so_far": 0.09763296693563461}
+{"call": 57779, "smiles": "C[C@@H]1CN(C(=O)NCCCc2ccc(Br)cc2)C[C@H](C)O1", "score": -1.381453514099121, "best_so_far": 0.09763296693563461}
+{"call": 57780, "smiles": "C[NH+]1CCC(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1", "score": -0.9564394950866699, "best_so_far": 0.09763296693563461}
+{"call": 57781, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5593367218971252, "best_so_far": 0.09763296693563461}
+{"call": 57782, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8919438719749451, "best_so_far": 0.09763296693563461}
+{"call": 57783, "smiles": "O=C1COc2cc(C(=O)N3CC[NH+](C4CCCCC4)CC3)ccc2N1", "score": -0.9557862281799316, "best_so_far": 0.09763296693563461}
+{"call": 57784, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4629829227924347, "best_so_far": 0.09763296693563461}
+{"call": 57785, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0122010707855225, "best_so_far": 0.09763296693563461}
+{"call": 57786, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5562248229980469, "best_so_far": 0.09763296693563461}
+{"call": 57787, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.200850009918213, "best_so_far": 0.09763296693563461}
+{"call": 57788, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)c1", "score": -0.5840495824813843, "best_so_far": 0.09763296693563461}
+{"call": 57789, "smiles": "Cc1cc(C)cc(NC(=O)N2CCC[C@H](C(N)=O)C2)c1", "score": -1.1481975317001343, "best_so_far": 0.09763296693563461}
+{"call": 57790, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)c1", "score": -0.5270945429801941, "best_so_far": 0.09763296693563461}
+{"call": 57791, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)c1", "score": -0.5826254487037659, "best_so_far": 0.09763296693563461}
+{"call": 57792, "smiles": "CC(CC1CCCCC1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.319283127784729, "best_so_far": 0.09763296693563461}
+{"call": 57793, "smiles": "O=C(c1ccc(O)cc1)N1CC[NH+](CCC2CCCCC2)CC1", "score": -1.4863718748092651, "best_so_far": 0.09763296693563461}
+{"call": 57794, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.8488869667053223, "best_so_far": 0.09763296693563461}
+{"call": 57795, "smiles": "O=C(c1ncc(Cl)cc1O)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.8044739365577698, "best_so_far": 0.09763296693563461}
+{"call": 57796, "smiles": "Cc1cccc(CC(=O)N2CCN(c3cc(C)cc(C)c3)CC2)c1", "score": -0.9824331402778625, "best_so_far": 0.09763296693563461}
+{"call": 57797, "smiles": "O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "score": -0.7547304034233093, "best_so_far": 0.09763296693563461}
+{"call": 57798, "smiles": "Cc1cccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.7989360690116882, "best_so_far": 0.09763296693563461}
+{"call": 57799, "smiles": "O=C(Cc1cccc(Cl)c1)N1CCN(c2cc(F)cc(F)c2)CC1", "score": -0.6958783864974976, "best_so_far": 0.09763296693563461}
+{"call": 57800, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0315333604812622, "best_so_far": 0.09763296693563461}
+{"call": 57801, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8792969584465027, "best_so_far": 0.09763296693563461}
+{"call": 57802, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1", "score": -1.0761629343032837, "best_so_far": 0.09763296693563461}
+{"call": 57803, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.1404615640640259, "best_so_far": 0.09763296693563461}
+{"call": 57804, "smiles": "Cc1ccc(F)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1", "score": -1.0725044012069702, "best_so_far": 0.09763296693563461}
+{"call": 57805, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CCN(c2ccccc2)CC1", "score": -1.0046048164367676, "best_so_far": 0.09763296693563461}
+{"call": 57806, "smiles": "O=C(N[C@H]1C[C@H]1c1cc(Cl)ccc1Cl)[C@@H]1CCC[C@H](F)C1", "score": -0.6319647431373596, "best_so_far": 0.09763296693563461}
+{"call": 57807, "smiles": "Cc1ccc(F)cc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0322198867797852, "best_so_far": 0.09763296693563461}
+{"call": 57808, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5271198153495789, "best_so_far": 0.09763296693563461}
+{"call": 57809, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3619355857372284, "best_so_far": 0.09763296693563461}
+{"call": 57810, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1381465196609497, "best_so_far": 0.09763296693563461}
+{"call": 57811, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46037566661834717, "best_so_far": 0.09763296693563461}
+{"call": 57812, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1354655027389526, "best_so_far": 0.09763296693563461}
+{"call": 57813, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9408254027366638, "best_so_far": 0.09763296693563461}
+{"call": 57814, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cn1", "score": -0.9003967642784119, "best_so_far": 0.09763296693563461}
+{"call": 57815, "smiles": "Cc1cc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)n(C)n1", "score": -0.7596202492713928, "best_so_far": 0.09763296693563461}
+{"call": 57816, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc(C)c1F", "score": -0.5192392468452454, "best_so_far": 0.09763296693563461}
+{"call": 57817, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)c1", "score": -0.44076958298683167, "best_so_far": 0.09763296693563461}
+{"call": 57818, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc(C)c1C", "score": -0.5241808891296387, "best_so_far": 0.09763296693563461}
+{"call": 57819, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.2936994433403015, "best_so_far": 0.09763296693563461}
+{"call": 57820, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3884139358997345, "best_so_far": 0.09763296693563461}
+{"call": 57821, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.36112919449806213, "best_so_far": 0.09763296693563461}
+{"call": 57822, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5981564521789551, "best_so_far": 0.09763296693563461}
+{"call": 57823, "smiles": "O=C(c1ccc2ccc(O)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6879948973655701, "best_so_far": 0.09763296693563461}
+{"call": 57824, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.692237377166748, "best_so_far": 0.09763296693563461}
+{"call": 57825, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.8775966763496399, "best_so_far": 0.09763296693563461}
+{"call": 57826, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6565998196601868, "best_so_far": 0.09763296693563461}
+{"call": 57827, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.7123299241065979, "best_so_far": 0.09763296693563461}
+{"call": 57828, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3cc(Cl)nc(Cl)c3)CC2)c1", "score": -0.3330560624599457, "best_so_far": 0.09763296693563461}
+{"call": 57829, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.5922548174858093, "best_so_far": 0.09763296693563461}
+{"call": 57830, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.5921407341957092, "best_so_far": 0.09763296693563461}
+{"call": 57831, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(C)c(O)c3)CC2)c1", "score": -0.7691060304641724, "best_so_far": 0.09763296693563461}
+{"call": 57832, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5931220650672913, "best_so_far": 0.09763296693563461}
+{"call": 57833, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6062614321708679, "best_so_far": 0.09763296693563461}
+{"call": 57834, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5082213282585144, "best_so_far": 0.09763296693563461}
+{"call": 57835, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.3665139377117157, "best_so_far": 0.09763296693563461}
+{"call": 57836, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8869893550872803, "best_so_far": 0.09763296693563461}
+{"call": 57837, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5698051452636719, "best_so_far": 0.09763296693563461}
+{"call": 57838, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842374563217163, "best_so_far": 0.09763296693563461}
+{"call": 57839, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7649926543235779, "best_so_far": 0.09763296693563461}
+{"call": 57840, "smiles": "Cc1cc(C)cc(N2CCN(C(=O)c3ccc(Cl)c(F)c3)CC2)c1", "score": -0.5237634181976318, "best_so_far": 0.09763296693563461}
+{"call": 57841, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.5920502543449402, "best_so_far": 0.09763296693563461}
+{"call": 57842, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.591994047164917, "best_so_far": 0.09763296693563461}
+{"call": 57843, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)c1", "score": -0.6222273707389832, "best_so_far": 0.09763296693563461}
+{"call": 57844, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(Cl)c(F)c3)CC2)c1", "score": -0.519037127494812, "best_so_far": 0.09763296693563461}
+{"call": 57845, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.5923942923545837, "best_so_far": 0.09763296693563461}
+{"call": 57846, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.6856878399848938, "best_so_far": 0.09763296693563461}
+{"call": 57847, "smiles": "Cc1cc(C)cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)c1", "score": -0.5961698889732361, "best_so_far": 0.09763296693563461}
+{"call": 57848, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7077101469039917, "best_so_far": 0.09763296693563461}
+{"call": 57849, "smiles": "Cc1ccc(CNC(=O)C(=O)N2CCC[C@H](C)C2)cc1", "score": -1.453081488609314, "best_so_far": 0.09763296693563461}
+{"call": 57850, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1475863456726074, "best_so_far": 0.09763296693563461}
+{"call": 57851, "smiles": "CC(=O)N1CCC(NC(=O)Cc2ccc(Br)cc2)CC1", "score": -1.2481571435928345, "best_so_far": 0.09763296693563461}
+{"call": 57852, "smiles": "C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "score": -1.4444806575775146, "best_so_far": 0.09763296693563461}
+{"call": 57853, "smiles": "O=C(Nc1ccccc1Cl)c1ccc(N2CCC(O)CC2)cc1", "score": -1.0380077362060547, "best_so_far": 0.09763296693563461}
+{"call": 57854, "smiles": "NC(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)s1", "score": -1.0599634647369385, "best_so_far": 0.09763296693563461}
+{"call": 57855, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(F)cc1", "score": -1.124192714691162, "best_so_far": 0.09763296693563461}
+{"call": 57856, "smiles": "C[NH+]1CC[C@@H](NC(=O)[C@H]2CCN(c3ccc(F)cc3)C2)C1", "score": -1.127901315689087, "best_so_far": 0.09763296693563461}
+{"call": 57857, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -1.0412181615829468, "best_so_far": 0.09763296693563461}
+{"call": 57858, "smiles": "CCOc1ccc(-c2nc(-c3ccc(F)c(Br)c3)no2)cc1", "score": -0.8290585875511169, "best_so_far": 0.09763296693563461}
+{"call": 57859, "smiles": "C[NH+]1CCc2cc(C(=O)NCC3CCOCC3)sc2CC1", "score": -1.0973517894744873, "best_so_far": 0.09763296693563461}
+{"call": 57860, "smiles": "CCc1nsc(NC(=O)N2CCC3(CC2)CC[NH+](C)C3)n1", "score": -0.9479390382766724, "best_so_far": 0.09763296693563461}
+{"call": 57861, "smiles": "CC[NH+]1CCN(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)CC1", "score": -0.8971517086029053, "best_so_far": 0.09763296693563461}
+{"call": 57862, "smiles": "c1cnn(C2CC[NH+](Cc3ccc(N4CCOCC4)cc3)CC2)c1", "score": -1.307645320892334, "best_so_far": 0.09763296693563461}
+{"call": 57863, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCN(c2ccccc2)CC1", "score": -1.0740834474563599, "best_so_far": 0.09763296693563461}
+{"call": 57864, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Br)c1", "score": -1.005486249923706, "best_so_far": 0.09763296693563461}
+{"call": 57865, "smiles": "O=C(CN1CCOC1=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.5673211812973022, "best_so_far": 0.09763296693563461}
+{"call": 57866, "smiles": "O=C(NC1CCCCCC1)N1CCC(c2ccc(F)cc2)CC1", "score": -1.170749306678772, "best_so_far": 0.09763296693563461}
+{"call": 57867, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "score": -1.2439513206481934, "best_so_far": 0.09763296693563461}
+{"call": 57868, "smiles": "O=C(N[C@@H]1CC12CCCC2)c1cn[nH]c1-c1ccccc1", "score": -1.287137746810913, "best_so_far": 0.09763296693563461}
+{"call": 57869, "smiles": "COc1ccc(C(=O)N2CC[C@@H](c3ccccc3)[C@H](C)C2)cc1", "score": -1.1066694259643555, "best_so_far": 0.09763296693563461}
+{"call": 57870, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.070003867149353, "best_so_far": 0.09763296693563461}
+{"call": 57871, "smiles": "CC(C)(CNC(=O)c1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.090441346168518, "best_so_far": 0.09763296693563461}
+{"call": 57872, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.107619285583496, "best_so_far": 0.09763296693563461}
+{"call": 57873, "smiles": "O=C(Nc1ccccc1-c1nn[n-]n1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8931859731674194, "best_so_far": 0.09763296693563461}
+{"call": 57874, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.134750247001648, "best_so_far": 0.09763296693563461}
+{"call": 57875, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8971062302589417, "best_so_far": 0.09763296693563461}
+{"call": 57876, "smiles": "C[C@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "score": -1.5113331079483032, "best_so_far": 0.09763296693563461}
+{"call": 57877, "smiles": "O=C(Cc1ccc2c(c1)CCC2)N[C@H]1CC[C@@H](C2CCCC2)CC1", "score": -0.9937210083007812, "best_so_far": 0.09763296693563461}
+{"call": 57878, "smiles": "COc1ccccc1CNC(=O)[C@H]1CC[NH+](C)C1", "score": -1.603231430053711, "best_so_far": 0.09763296693563461}
+{"call": 57879, "smiles": "Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1", "score": -1.3553991317749023, "best_so_far": 0.09763296693563461}
+{"call": 57880, "smiles": "CCCCC(=O)Nc1ccc(C(=O)N2CCC[C@H]([NH3+])C2)cc1", "score": -1.5017142295837402, "best_so_far": 0.09763296693563461}
+{"call": 57881, "smiles": "O=C(N[C@H]1CCC[C@H]1c1ccc(Cl)cc1)N1CC[C@H](F)C1", "score": -0.9095359444618225, "best_so_far": 0.09763296693563461}
+{"call": 57882, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3096400499343872, "best_so_far": 0.09763296693563461}
+{"call": 57883, "smiles": "CCc1noc(-c2ccc(C(F)(F)F)cc2)n1", "score": -1.19366455078125, "best_so_far": 0.09763296693563461}
+{"call": 57884, "smiles": "CCCCc1noc(C[NH+]2CCN(C(=O)C(CC)CC)CC2)n1", "score": -1.0966660976409912, "best_so_far": 0.09763296693563461}
+{"call": 57885, "smiles": "CCc1noc([C@H]2CCN(C(=O)c3cc4ccccc4o3)C2)n1", "score": -0.9104539155960083, "best_so_far": 0.09763296693563461}
+{"call": 57886, "smiles": "OC(=Nc1cccc(-c2nc(CCCc3ccccc3)no2)c1)C1CC1", "score": -1.0184601545333862, "best_so_far": 0.09763296693563461}
+{"call": 57887, "smiles": "Cc1cc(C(=O)NC2CCC(c3noc(C)n3)CC2)no1", "score": -1.0506054162979126, "best_so_far": 0.09763296693563461}
+{"call": 57888, "smiles": "Cc1cc(Cl)ccc1C1(C(=O)Nc2ccc(Br)cn2)CC1", "score": -0.7095280885696411, "best_so_far": 0.09763296693563461}
+{"call": 57889, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)CCCC3)nn1", "score": -0.9664619565010071, "best_so_far": 0.09763296693563461}
+{"call": 57890, "smiles": "Cc1ccc(N2CCC[C@H](NC(=O)c3ccccc3)C2)c(C)c1", "score": -1.0953696966171265, "best_so_far": 0.09763296693563461}
+{"call": 57891, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)nc1", "score": -1.0663326978683472, "best_so_far": 0.09763296693563461}
+{"call": 57892, "smiles": "[NH3+][C@H](CC(=O)NCc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.2388997077941895, "best_so_far": 0.09763296693563461}
+{"call": 57893, "smiles": "O=C(Nc1cccc(-c2ccccc2)c1)c1ccc([S-])cc1F", "score": -1.0141000747680664, "best_so_far": 0.09763296693563461}
+{"call": 57894, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2nc(O)[nH]c2c1", "score": -1.0626534223556519, "best_so_far": 0.09763296693563461}
+{"call": 57895, "smiles": "CN(C)c1ccc(C(=O)N2CCC([NH+]3CCCCC3)CC2)cc1", "score": -1.0282410383224487, "best_so_far": 0.09763296693563461}
+{"call": 57896, "smiles": "O=C(c1ccc(Cl)o1)N1CCN(C(=O)C2CCCCC2)CC1", "score": -1.0280420780181885, "best_so_far": 0.09763296693563461}
+{"call": 57897, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCN2CCCCC2)CC1", "score": -1.2245235443115234, "best_so_far": 0.09763296693563461}
+{"call": 57898, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.105719804763794, "best_so_far": 0.09763296693563461}
+{"call": 57899, "smiles": "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)no2)cc1", "score": -1.3674429655075073, "best_so_far": 0.09763296693563461}
+{"call": 57900, "smiles": "c1ccc(-c2noc(C[NH+]3CCN(c4ccccc4)CC3)n2)cc1", "score": -1.230889081954956, "best_so_far": 0.09763296693563461}
+{"call": 57901, "smiles": "CC(C)c1noc([C@@H]2COCC[NH+]2Cc2ccc(Br)cc2)n1", "score": -0.9415332674980164, "best_so_far": 0.09763296693563461}
+{"call": 57902, "smiles": "c1ccc(C[NH+]2CCC(c3nc(-c4ccccn4)no3)CC2)cc1", "score": -1.1460121870040894, "best_so_far": 0.09763296693563461}
+{"call": 57903, "smiles": "CC[C@H](C)C(=O)N1CCC(NC(=O)CC2CCCCC2)CC1", "score": -1.2634577751159668, "best_so_far": 0.09763296693563461}
+{"call": 57904, "smiles": "O=C(COc1ccc(F)cc1)N[C@H]1C[C@@H]1C1CCOCC1", "score": -1.505941390991211, "best_so_far": 0.09763296693563461}
+{"call": 57905, "smiles": "O=C(CC[NH+]1CCCCCC1)N[C@@H]1CCO[C@@H](C2CCCC2)C1", "score": -1.5705268383026123, "best_so_far": 0.09763296693563461}
+{"call": 57906, "smiles": "Cc1ccccc1CNC(=O)Cc1ccc2c(c1)CCO2", "score": -1.3527073860168457, "best_so_far": 0.09763296693563461}
+{"call": 57907, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1341603994369507, "best_so_far": 0.09763296693563461}
+{"call": 57908, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2654350996017456, "best_so_far": 0.09763296693563461}
+{"call": 57909, "smiles": "Cn1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cn1", "score": -1.1802176237106323, "best_so_far": 0.09763296693563461}
+{"call": 57910, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.3390119075775146, "best_so_far": 0.09763296693563461}
+{"call": 57911, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3)CC2)c(C)c1", "score": -1.1184732913970947, "best_so_far": 0.09763296693563461}
+{"call": 57912, "smiles": "Cc1cc(O)ccc1N1CCN(C(=O)Nc2ccccc2)CC1", "score": -1.1843355894088745, "best_so_far": 0.09763296693563461}
+{"call": 57913, "smiles": "Cc1cc(F)ccc1N1CCC(NC(=O)c2ccccn2)CC1", "score": -0.9361979365348816, "best_so_far": 0.09763296693563461}
+{"call": 57914, "smiles": "Cc1cc(F)ccc1N1CCC(NC(=O)c2ccccn2)CC1", "score": -0.9395584464073181, "best_so_far": 0.09763296693563461}
+{"call": 57915, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "score": -1.1498371362686157, "best_so_far": 0.09763296693563461}
+{"call": 57916, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2ccc(O)cc2)cc1", "score": -1.1861382722854614, "best_so_far": 0.09763296693563461}
+{"call": 57917, "smiles": "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)cs1", "score": -0.8976236581802368, "best_so_far": 0.09763296693563461}
+{"call": 57918, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0436718463897705, "best_so_far": 0.09763296693563461}
+{"call": 57919, "smiles": "CCc1noc([C@@H]2CCN(C(=O)C(C)(C)c3ccccc3)C2)n1", "score": -0.9820444583892822, "best_so_far": 0.09763296693563461}
+{"call": 57920, "smiles": "CCCc1noc([C@@H]2CCN(C(=O)c3cc(F)ccc3Cl)C2)n1", "score": -0.5794427990913391, "best_so_far": 0.09763296693563461}
+{"call": 57921, "smiles": "CCCc1noc([C@H]2CCN(Cc3ccc(C)c(F)c3)C2)n1", "score": -1.0307360887527466, "best_so_far": 0.09763296693563461}
+{"call": 57922, "smiles": "CC(C)CCc1noc([C@@H]2CCN(C(=O)c3ccccc3)C2)n1", "score": -1.0649964809417725, "best_so_far": 0.09763296693563461}
+{"call": 57923, "smiles": "Cc1cc(Br)ccc1OCc1noc(-c2ccc(Cl)cc2)n1", "score": -0.8146001100540161, "best_so_far": 0.09763296693563461}
+{"call": 57924, "smiles": "Cc1ccc(-c2nc(COc3ccc(F)cc3)no2)c(C)c1", "score": -1.1210508346557617, "best_so_far": 0.09763296693563461}
+{"call": 57925, "smiles": "Cc1ccc(C)c(OCc2noc(-c3ccc(Br)cc3)n2)c1", "score": -0.9275335669517517, "best_so_far": 0.09763296693563461}
+{"call": 57926, "smiles": "Oc1ccc(Cc2nc(C3CCCCC3)no2)cc1", "score": -1.5205308198928833, "best_so_far": 0.09763296693563461}
+{"call": 57927, "smiles": "O=C(NCc1ccc2c(c1)CCCC2)c1ccc(F)cn1", "score": -1.052121877670288, "best_so_far": 0.09763296693563461}
+{"call": 57928, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)CCC3)c(O)c1", "score": -1.1052377223968506, "best_so_far": 0.09763296693563461}
+{"call": 57929, "smiles": "Cc1cnc(N)cc1C(=O)NCc1ccc2c(c1)CCC2", "score": -0.882770299911499, "best_so_far": 0.09763296693563461}
+{"call": 57930, "smiles": "O=C(NCc1ccc2c(c1)CCC2)c1ccc(F)cc1I", "score": -0.757294774055481, "best_so_far": 0.09763296693563461}
+{"call": 57931, "smiles": "O=C(Cc1ccccc1)Nc1cccc(N2CCCC2=O)c1", "score": -1.5017421245574951, "best_so_far": 0.09763296693563461}
+{"call": 57932, "smiles": "Cc1ccc(C(=O)Nc2cccc(-c3ccccc3)c2)c(C)n1", "score": -1.0122991800308228, "best_so_far": 0.09763296693563461}
+{"call": 57933, "smiles": "O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(I)cc1", "score": -1.1194912195205688, "best_so_far": 0.09763296693563461}
+{"call": 57934, "smiles": "CC(C(=O)Nc1cccc(-c2ccncc2)c1)c1ccccc1", "score": -1.3139073848724365, "best_so_far": 0.09763296693563461}
+{"call": 57935, "smiles": "CCc1noc(C2CCN(C(=O)CCc3ccccc3)CC2)n1", "score": -1.1917442083358765, "best_so_far": 0.09763296693563461}
+{"call": 57936, "smiles": "CCc1noc(C2CCN(C(=O)CCc3ccccc3)CC2)n1", "score": -1.1922309398651123, "best_so_far": 0.09763296693563461}
+{"call": 57937, "smiles": "c1ccc(CCc2noc(C[NH+]3CCc4ccccc4C3)n2)cc1", "score": -1.1701613664627075, "best_so_far": 0.09763296693563461}
+{"call": 57938, "smiles": "CC(C)Cc1noc(C2CCN(C(=O)c3ccccc3)CC2)n1", "score": -1.0315204858779907, "best_so_far": 0.09763296693563461}
+{"call": 57939, "smiles": "O=C(c1ccc(O)cc1Cl)N1CCC(C[NH+]2CCOCC2)CC1", "score": -1.0286331176757812, "best_so_far": 0.09763296693563461}
+{"call": 57940, "smiles": "O=C(c1ccc(I)cc1)N1CC[NH+](CCN2CCOCC2)CC1", "score": -1.2055580615997314, "best_so_far": 0.09763296693563461}
+{"call": 57941, "smiles": "Cc1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)c(F)c1", "score": -0.9497203230857849, "best_so_far": 0.09763296693563461}
+{"call": 57942, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](CC2CCOCC2)CC1", "score": -1.2040096521377563, "best_so_far": 0.09763296693563461}
+{"call": 57943, "smiles": "CCCc1noc([C@@H]2CCN(C(=O)c3ccc(Cl)cc3F)C2)n1", "score": -0.6363846659660339, "best_so_far": 0.09763296693563461}
+{"call": 57944, "smiles": "CCCc1noc([C@@H]2CCN(C(=O)c3ccc(F)cc3C)C2)n1", "score": -0.7102016806602478, "best_so_far": 0.09763296693563461}
+{"call": 57945, "smiles": "CCCc1noc([C@@H]2CCN(C(=O)c3ccc(F)cc3F)C2)n1", "score": -0.7157197594642639, "best_so_far": 0.09763296693563461}
+{"call": 57946, "smiles": "CCCc1noc([C@@H]2CCN(C(=O)c3ccc(F)cc3F)C2)n1", "score": -0.7173008322715759, "best_so_far": 0.09763296693563461}
+{"call": 57947, "smiles": "O=C(NCc1ccc2c(c1)CCO2)c1ccc(F)cc1F", "score": -0.9926214814186096, "best_so_far": 0.09763296693563461}
+{"call": 57948, "smiles": "O=C(NCc1ccc2c(c1)CCN2)c1cc(O)ccc1O", "score": -1.1141773462295532, "best_so_far": 0.09763296693563461}
+{"call": 57949, "smiles": "O=C(NCc1ccc2c(c1)CCO2)c1ccc(Br)cc1F", "score": -0.8980298638343811, "best_so_far": 0.09763296693563461}
+{"call": 57950, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)CCO3)c(C)n1", "score": -1.0739766359329224, "best_so_far": 0.09763296693563461}
+{"call": 57951, "smiles": "Cc1cc(Br)ccc1-c1nc(COc2ccc(Br)cc2)no1", "score": -0.7728479504585266, "best_so_far": 0.09763296693563461}
+{"call": 57952, "smiles": "Cc1cc(Br)ccc1-c1nc(COc2ccc(F)cc2)no1", "score": -0.8693887591362, "best_so_far": 0.09763296693563461}
+{"call": 57953, "smiles": "Cc1ccc(-c2noc(COc3ccc(Br)cc3C)n2)cc1", "score": -1.0425301790237427, "best_so_far": 0.09763296693563461}
+{"call": 57954, "smiles": "Cc1ccc(-c2noc(COc3ccc(Br)cc3)n2)c(C)c1", "score": -0.9463880658149719, "best_so_far": 0.09763296693563461}
+{"call": 57955, "smiles": "Nc1ccc(C(=O)NCc2ccc3c(c2)CCC3)c(N)c1", "score": -0.9643599390983582, "best_so_far": 0.09763296693563461}
+{"call": 57956, "smiles": "C[C@@H]1CN(C(=O)NCc2ccc3c(c2)CCC3)CCCO1", "score": -1.3697727918624878, "best_so_far": 0.09763296693563461}
+{"call": 57957, "smiles": "O=C(NCc1ccc2c(c1)CCN2)c1cc(Cl)ncc1Cl", "score": -0.6177840232849121, "best_so_far": 0.09763296693563461}
+{"call": 57958, "smiles": "O=C(NCc1ccc2c(c1)CCC2)c1ccc(Br)cc1O", "score": -1.0456219911575317, "best_so_far": 0.09763296693563461}
+{"call": 57959, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "score": -0.9897601008415222, "best_so_far": 0.09763296693563461}
+{"call": 57960, "smiles": "Cc1nocc1C(=O)N[C@@H]1CCC[C@H]1c1ccc(F)cc1", "score": -1.1133288145065308, "best_so_far": 0.09763296693563461}
+{"call": 57961, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -1.0633217096328735, "best_so_far": 0.09763296693563461}
+{"call": 57962, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)co1", "score": -1.2093596458435059, "best_so_far": 0.09763296693563461}
+{"call": 57963, "smiles": "Cc1cccc(OCc2noc(-c3ccc(F)cc3)n2)c1C", "score": -0.9422416687011719, "best_so_far": 0.09763296693563461}
+{"call": 57964, "smiles": "Cc1ccc(-c2nc(COc3ccc(F)cc3C)no2)cc1", "score": -1.1349585056304932, "best_so_far": 0.09763296693563461}
+{"call": 57965, "smiles": "Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)c(C)c1", "score": -0.9366203546524048, "best_so_far": 0.09763296693563461}
+{"call": 57966, "smiles": "Cc1cc(Cl)ccc1OCc1noc(-c2ccc(F)cc2)n1", "score": -0.8825858235359192, "best_so_far": 0.09763296693563461}
+{"call": 57967, "smiles": "Cc1cc(O)ccc1N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.147376537322998, "best_so_far": 0.09763296693563461}
+{"call": 57968, "smiles": "Cc1cc(Cl)ccc1N1CCC(NC(=O)c2ccncc2)CC1", "score": -0.8911051750183105, "best_so_far": 0.09763296693563461}
+{"call": 57969, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3)CC2)c(C)c1", "score": -1.1184818744659424, "best_so_far": 0.09763296693563461}
+{"call": 57970, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccn3)CC2)c(C)c1", "score": -1.0101571083068848, "best_so_far": 0.09763296693563461}
+{"call": 57971, "smiles": "Cc1cc(F)ccc1N1CCC(NC(=O)c2conc2C)CC1", "score": -0.7804783582687378, "best_so_far": 0.09763296693563461}
+{"call": 57972, "smiles": "Cc1ccc(N2CCC(NC(=O)c3scnc3C)CC2)c(C)c1", "score": -0.6955916881561279, "best_so_far": 0.09763296693563461}
+{"call": 57973, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccoc3C)CC2)c(C)c1", "score": -1.0543570518493652, "best_so_far": 0.09763296693563461}
+{"call": 57974, "smiles": "Cc1cc(F)ccc1N1CCC(NC(=O)c2cc[nH]c2C)CC1", "score": -0.7976188063621521, "best_so_far": 0.09763296693563461}
+{"call": 57975, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(O)c1", "score": -1.2377467155456543, "best_so_far": 0.09763296693563461}
+{"call": 57976, "smiles": "O=C1CN(C(=O)c2ccccc2)CCN1Cc1ccccc1", "score": -1.4836496114730835, "best_so_far": 0.09763296693563461}
+{"call": 57977, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.149338722229004, "best_so_far": 0.09763296693563461}
+{"call": 57978, "smiles": "O=C(c1ccc(O)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2482497692108154, "best_so_far": 0.09763296693563461}
+{"call": 57979, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Br)cc2)s1", "score": -1.0169168710708618, "best_so_far": 0.09763296693563461}
+{"call": 57980, "smiles": "CCOc1ccc(CCC(=O)N2CC(C)OC(C)C2)cc1", "score": -1.5355043411254883, "best_so_far": 0.09763296693563461}
+{"call": 57981, "smiles": "Cc1ccsc1C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.8179641962051392, "best_so_far": 0.09763296693563461}
+{"call": 57982, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)C(C)C)cn1", "score": -1.074957251548767, "best_so_far": 0.09763296693563461}
+{"call": 57983, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)c1ccc2[nH]ccc2c1", "score": -0.9009836912155151, "best_so_far": 0.09763296693563461}
+{"call": 57984, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3030238151550293, "best_so_far": 0.09763296693563461}
+{"call": 57985, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ncc2c1", "score": -0.8597408533096313, "best_so_far": 0.09763296693563461}
+{"call": 57986, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9689247012138367, "best_so_far": 0.09763296693563461}
+{"call": 57987, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.41365692019462585, "best_so_far": 0.09763296693563461}
+{"call": 57988, "smiles": "N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)[nH]n2)cc1", "score": -1.241929531097412, "best_so_far": 0.09763296693563461}
+{"call": 57989, "smiles": "CCc1nccnc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.6952338218688965, "best_so_far": 0.09763296693563461}
+{"call": 57990, "smiles": "Cc1ccc(C(=O)Nc2cccc(-c3ccccc3)c2)c(C)n1", "score": -1.0122543573379517, "best_so_far": 0.09763296693563461}
+{"call": 57991, "smiles": "O=C(c1cccc(F)c1)N1CCC2(CC[NH2+]CC2)C[C@@H]1c1ccccc1", "score": -0.9693990349769592, "best_so_far": 0.09763296693563461}
+{"call": 57992, "smiles": "CC(C)c1ccc([C@@H]2CCCN2C(=O)c2nccnc2N)cc1", "score": -0.6524094939231873, "best_so_far": 0.09763296693563461}
+{"call": 57993, "smiles": "Cc1cnc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.9097486138343811, "best_so_far": 0.09763296693563461}
+{"call": 57994, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2s1", "score": -0.770858883857727, "best_so_far": 0.09763296693563461}
+{"call": 57995, "smiles": "Cc1ccc2sc(NC(=O)Nc3ccc(Cl)cc3)cc2c1", "score": -0.992911159992218, "best_so_far": 0.09763296693563461}
+{"call": 57996, "smiles": "O=C(Nc1ccccc1O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0580202341079712, "best_so_far": 0.09763296693563461}
+{"call": 57997, "smiles": "CCCOc1ccc(C(=O)Nc2ccccc2F)cc1", "score": -1.5782517194747925, "best_so_far": 0.09763296693563461}
+{"call": 57998, "smiles": "Cn1nc(C(=O)NCc2ccc(Br)cc2)c2ccccc21", "score": -0.8765953779220581, "best_so_far": 0.09763296693563461}
+{"call": 57999, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.550771713256836, "best_so_far": 0.09763296693563461}
+{"call": 58000, "smiles": "O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(O)cc1", "score": -0.9848237633705139, "best_so_far": 0.09763296693563461}
+{"call": 58001, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Br)cc3)on2)no1", "score": -1.0868322849273682, "best_so_far": 0.09763296693563461}
+{"call": 58002, "smiles": "CC1(C)CC(NCc2ccc(-c3ccccc3)cc2)CCO1", "score": -1.5365538597106934, "best_so_far": 0.09763296693563461}
+{"call": 58003, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.3833428621292114, "best_so_far": 0.09763296693563461}
+{"call": 58004, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)cc1", "score": -0.46667739748954773, "best_so_far": 0.09763296693563461}
+{"call": 58005, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCCC2=O)cc1", "score": -1.5006526708602905, "best_so_far": 0.09763296693563461}
+{"call": 58006, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)N[C@H]1CCN(c2ccccc2)C1=O", "score": -1.0948584079742432, "best_so_far": 0.09763296693563461}
+{"call": 58007, "smiles": "O=C(NCc1ccccc1)c1ccc(CCCO)cc1", "score": -1.625190258026123, "best_so_far": 0.09763296693563461}
+{"call": 58008, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.427048921585083, "best_so_far": 0.09763296693563461}
+{"call": 58009, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3707128763198853, "best_so_far": 0.09763296693563461}
+{"call": 58010, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(S)cc2)CC1", "score": -1.0942727327346802, "best_so_far": 0.09763296693563461}
+{"call": 58011, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1304179430007935, "best_so_far": 0.09763296693563461}
+{"call": 58012, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(I)cc3)CC2)cc1", "score": -0.9668741822242737, "best_so_far": 0.09763296693563461}
+{"call": 58013, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2ccsc2)CC1", "score": -1.431667447090149, "best_so_far": 0.09763296693563461}
+{"call": 58014, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.8924335837364197, "best_so_far": 0.09763296693563461}
+{"call": 58015, "smiles": "Cc1nc2cc(NC(=O)N3CCC[C@H]3C(C)C)ccc2[nH]1", "score": -0.7830389738082886, "best_so_far": 0.09763296693563461}
+{"call": 58016, "smiles": "CC(C)[NH+]1CCC[C@H]1C(=O)Nc1ccc2ncn(C)c2c1", "score": -0.8677427172660828, "best_so_far": 0.09763296693563461}
+{"call": 58017, "smiles": "CC(C)c1ccc(C(=O)N2CCC[C@@H]2c2ccccc2Cl)cc1", "score": -0.7748004198074341, "best_so_far": 0.09763296693563461}
+{"call": 58018, "smiles": "Cc1ccc(C(=O)N2CCCC2c2noc(C(C)C)n2)s1", "score": -0.8656662702560425, "best_so_far": 0.09763296693563461}
+{"call": 58019, "smiles": "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -1.0493011474609375, "best_so_far": 0.09763296693563461}
+{"call": 58020, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)cc2F)CCN1c1ccc(F)cc1", "score": -0.5944243669509888, "best_so_far": 0.09763296693563461}
+{"call": 58021, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.3761545419692993, "best_so_far": 0.09763296693563461}
+{"call": 58022, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)[C@@H](C)C2)cc1", "score": -1.457642912864685, "best_so_far": 0.09763296693563461}
+{"call": 58023, "smiles": "O=C(N[C@@H]1CC12CCCC2)c1ccc(-n2cccn2)cc1", "score": -1.3587429523468018, "best_so_far": 0.09763296693563461}
+{"call": 58024, "smiles": "Cc1nn(C)cc1C(=O)Nc1ccc(-c2ccccc2F)cc1", "score": -0.9070149660110474, "best_so_far": 0.09763296693563461}
+{"call": 58025, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1Cl", "score": -0.9689162969589233, "best_so_far": 0.09763296693563461}
+{"call": 58026, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1F", "score": -0.9747273921966553, "best_so_far": 0.09763296693563461}
+{"call": 58027, "smiles": "Cc1cccc(C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c1", "score": -1.0360897779464722, "best_so_far": 0.09763296693563461}
+{"call": 58028, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1773759126663208, "best_so_far": 0.09763296693563461}
+{"call": 58029, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.2079122066497803, "best_so_far": 0.09763296693563461}
+{"call": 58030, "smiles": "O=C(c1ccc(Cl)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0710370540618896, "best_so_far": 0.09763296693563461}
+{"call": 58031, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1533952951431274, "best_so_far": 0.09763296693563461}
+{"call": 58032, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.992551863193512, "best_so_far": 0.09763296693563461}
+{"call": 58033, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1", "score": -1.5504093170166016, "best_so_far": 0.09763296693563461}
+{"call": 58034, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874293208122253, "best_so_far": 0.09763296693563461}
+{"call": 58035, "smiles": "Cc1nc2ccc(NC(=O)Nc3cccc(F)c3)cc2[nH]1", "score": -1.006905436515808, "best_so_far": 0.09763296693563461}
+{"call": 58036, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "score": -1.2400720119476318, "best_so_far": 0.09763296693563461}
+{"call": 58037, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "score": -1.0204734802246094, "best_so_far": 0.09763296693563461}
+{"call": 58038, "smiles": "O=C(NCc1ccc([N+](=O)[O-])cc1)c1ccc(I)cc1", "score": -1.3091707229614258, "best_so_far": 0.09763296693563461}
+{"call": 58039, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)cc1S", "score": -0.586961030960083, "best_so_far": 0.09763296693563461}
+{"call": 58040, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)cc1I", "score": -0.4502446949481964, "best_so_far": 0.09763296693563461}
+{"call": 58041, "smiles": "C[C@H]1CN(C(=O)c2cccc3cnccc23)CC[C@@H]1c1ccc(F)cc1", "score": -0.5002819895744324, "best_so_far": 0.09763296693563461}
+{"call": 58042, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)cc1F", "score": -0.5763272047042847, "best_so_far": 0.09763296693563461}
+{"call": 58043, "smiles": "Cc1nc2cc(NC(=O)[C@@H]3CCC[NH+]3C(C)C)ccc2o1", "score": -0.9540581107139587, "best_so_far": 0.09763296693563461}
+{"call": 58044, "smiles": "CC(C)c1ccc([C@H]2CCCN2C(=O)c2ncccc2O)cc1", "score": -0.908751904964447, "best_so_far": 0.09763296693563461}
+{"call": 58045, "smiles": "CC(C)c1ccc(C(=O)N2CCC[C@@H]2c2ccccc2F)cc1", "score": -0.829273521900177, "best_so_far": 0.09763296693563461}
+{"call": 58046, "smiles": "CC(C)[NH+]1CCN(C(=O)[C@@H]2CCCN2c2ccccc2Br)CC1", "score": -0.6842751502990723, "best_so_far": 0.09763296693563461}
+{"call": 58047, "smiles": "CC(C)[NH+]1CCC[C@H]1C(=O)Nc1ccc2c(c1)CCCO2", "score": -1.1193207502365112, "best_so_far": 0.09763296693563461}
+{"call": 58048, "smiles": "CC(C)[C@@H]1CCC[C@H]1NC(=O)c1ccc2c(c1)OCCO2", "score": -1.1199554204940796, "best_so_far": 0.09763296693563461}
+{"call": 58049, "smiles": "CC(C)[C@@H]1CCC[C@@H]1NC(=O)c1ccc2c(c1)OCCO2", "score": -1.1147178411483765, "best_so_far": 0.09763296693563461}
+{"call": 58050, "smiles": "CC(C)[C@H]1CCC[C@H]1NC(=O)c1cn2cc(Cl)ccc2[nH+]1", "score": -0.827445387840271, "best_so_far": 0.09763296693563461}
+{"call": 58051, "smiles": "CC(C)[NH+]1CC(C(=O)N2CCC[C@H]2c2ccc(F)cc2)C1", "score": -0.8950066566467285, "best_so_far": 0.09763296693563461}
+{"call": 58052, "smiles": "CC(C)[NH+]1CCC(C(=O)N2CCC[C@H]2c2ccccc2Cl)CC1", "score": -0.7103444337844849, "best_so_far": 0.09763296693563461}
+{"call": 58053, "smiles": "Cc1ccccc1[C@@H]1CCCN1C(=O)c1ccc(C(C)C)cc1", "score": -0.8977781534194946, "best_so_far": 0.09763296693563461}
+{"call": 58054, "smiles": "CC(C)c1nc([C@@H]2CCCN2C(=O)c2ccc(Cl)s2)no1", "score": -0.6139352321624756, "best_so_far": 0.09763296693563461}
+{"call": 58055, "smiles": "CC(C)[NH+]1CCC[C@H]1C(=O)Nc1ccc2c(c1)OCCO2", "score": -1.1530665159225464, "best_so_far": 0.09763296693563461}
+{"call": 58056, "smiles": "Cc1nc2cc(NC(=O)N3CCC[C@H]3C(C)C)ccc2o1", "score": -0.9430837035179138, "best_so_far": 0.09763296693563461}
+{"call": 58057, "smiles": "CC(C)[NH+]1CCC[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2", "score": -1.1804397106170654, "best_so_far": 0.09763296693563461}
+{"call": 58058, "smiles": "CC(C)[C@H]1CCC[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2", "score": -1.1338423490524292, "best_so_far": 0.09763296693563461}
+{"call": 58059, "smiles": "C[C@@H](Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.420831561088562, "best_so_far": 0.09763296693563461}
+{"call": 58060, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1464415788650513, "best_so_far": 0.09763296693563461}
+{"call": 58061, "smiles": "Cc1c(Cl)cccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -0.9589298963546753, "best_so_far": 0.09763296693563461}
+{"call": 58062, "smiles": "C[C@@H](Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.4273020029067993, "best_so_far": 0.09763296693563461}
+{"call": 58063, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.1337907314300537, "best_so_far": 0.09763296693563461}
+{"call": 58064, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)c1", "score": -1.1941066980361938, "best_so_far": 0.09763296693563461}
+{"call": 58065, "smiles": "[NH3+][C@@H]1CCC[C@@H](C(=O)Nc2ccc(-c3ccccc3O)cc2)C1", "score": -1.1969387531280518, "best_so_far": 0.09763296693563461}
+{"call": 58066, "smiles": "CN1CC[C@@H](C(=O)Nc2ccc(-c3ccccc3)cc2)C1=O", "score": -1.2181886434555054, "best_so_far": 0.09763296693563461}
+{"call": 58067, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1", "score": -1.061585783958435, "best_so_far": 0.09763296693563461}
+{"call": 58068, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0065044164657593, "best_so_far": 0.09763296693563461}
+{"call": 58069, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172329306602478, "best_so_far": 0.09763296693563461}
+{"call": 58070, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -1.151280164718628, "best_so_far": 0.09763296693563461}
+{"call": 58071, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC[C@@H]1c1ccc(F)cc1", "score": -0.4424043893814087, "best_so_far": 0.09763296693563461}
+{"call": 58072, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5039244294166565, "best_so_far": 0.09763296693563461}
+{"call": 58073, "smiles": "Cc1cc(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H](C)C2)ccc1F", "score": -0.632421612739563, "best_so_far": 0.09763296693563461}
+{"call": 58074, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)cc1F", "score": -0.5417308807373047, "best_so_far": 0.09763296693563461}
+{"call": 58075, "smiles": "C[C@H]1CN(C(=O)c2cccc3cccnc23)CC[C@@H]1c1ccc(F)cc1", "score": -0.4848434627056122, "best_so_far": 0.09763296693563461}
+{"call": 58076, "smiles": "C[C@@H]1CN(C(=O)c2nncc3ccccc23)CCN1c1ccc(F)cc1", "score": -0.39933547377586365, "best_so_far": 0.09763296693563461}
+{"call": 58077, "smiles": "C[C@@H]1CN(C(=O)c2ccnc3ccccc23)CC[C@H]1c1ccc(F)cc1", "score": -0.48169779777526855, "best_so_far": 0.09763296693563461}
+{"call": 58078, "smiles": "C[C@@H]1CN(C(=O)c2ccnc3ccccc23)CCN1c1ccc(F)cc1", "score": -0.499694287776947, "best_so_far": 0.09763296693563461}
+{"call": 58079, "smiles": "C[C@H]1CN(C(=O)c2cc(O)ccc2O)CC[C@@H]1c1ccc(F)cc1", "score": -0.7121006846427917, "best_so_far": 0.09763296693563461}
+{"call": 58080, "smiles": "C[C@H]1CN(C(=O)c2ccc(F)cc2F)CCN1c1ccc(F)cc1", "score": -0.5981806516647339, "best_so_far": 0.09763296693563461}
+{"call": 58081, "smiles": "Cc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@H](C)C2)c(F)c1", "score": -0.5613083839416504, "best_so_far": 0.09763296693563461}
+{"call": 58082, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)c(F)c1", "score": -0.5781083703041077, "best_so_far": 0.09763296693563461}
+{"call": 58083, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(c2ccc(F)cc2)[C@@H](C)C1", "score": -0.5659221410751343, "best_so_far": 0.09763296693563461}
+{"call": 58084, "smiles": "C[C@H]1CN(C(=O)c2ccc(N)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.5255551338195801, "best_so_far": 0.09763296693563461}
+{"call": 58085, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)cc2F)CCN1c1ccc(F)cc1", "score": -0.502170741558075, "best_so_far": 0.09763296693563461}
+{"call": 58086, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)cc2F)CCN1c1ccc(F)cc1", "score": -0.4776950776576996, "best_so_far": 0.09763296693563461}
+{"call": 58087, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2c2noc(C(C)C)n2)no1", "score": -0.8634544610977173, "best_so_far": 0.09763296693563461}
+{"call": 58088, "smiles": "Cc1ccc(C(=O)N2CCC[C@H]2c2nc(C(C)C)no2)s1", "score": -0.769194483757019, "best_so_far": 0.09763296693563461}
+{"call": 58089, "smiles": "CC(C)c1nc([C@@H]2CCCN2C(=O)c2ccc(Cl)s2)no1", "score": -0.6433508396148682, "best_so_far": 0.09763296693563461}
+{"call": 58090, "smiles": "Cc1ccc(C(=O)N2CCC[C@H]2c2noc(C(C)C)n2)s1", "score": -0.7668696045875549, "best_so_far": 0.09763296693563461}
+{"call": 58091, "smiles": "CC(C)[NH+]1CCN(C(=O)[C@H]2CCC[C@@H]2c2ccccc2Cl)CC1", "score": -0.7009472250938416, "best_so_far": 0.09763296693563461}
+{"call": 58092, "smiles": "CC(C)[NH+]1CCN(C(=O)[C@H]2CCCN2c2ccccc2F)CC1", "score": -0.7888863682746887, "best_so_far": 0.09763296693563461}
+{"call": 58093, "smiles": "Cc1ccccc1N1CCC[C@@H]1C(=O)N1CC[NH+](C(C)C)CC1", "score": -0.8471860289573669, "best_so_far": 0.09763296693563461}
+{"call": 58094, "smiles": "CC(C)[NH+]1CCN(C(=O)[C@H]2CCCN2c2ccccc2F)CC1", "score": -0.7974435091018677, "best_so_far": 0.09763296693563461}
+{"call": 58095, "smiles": "CC(C)c1ccc(C(=O)N2CCC[C@@H]2c2ccccc2Cl)cc1", "score": -0.8399080634117126, "best_so_far": 0.09763296693563461}
+{"call": 58096, "smiles": "CC(C)[C@H]1C[C@H](C(=O)N2CCC[C@H]2c2ccccc2Cl)CCO1", "score": -0.798750102519989, "best_so_far": 0.09763296693563461}
+{"call": 58097, "smiles": "CC(C)c1ccc(C(=O)N2CCC[C@H]2c2ccccc2Cl)cn1", "score": -0.7670555710792542, "best_so_far": 0.09763296693563461}
+{"call": 58098, "smiles": "CC(C)c1ccc(C(=O)N2CCC[C@@H]2c2ccccc2O)cc1", "score": -1.0420525074005127, "best_so_far": 0.09763296693563461}
+{"call": 58099, "smiles": "CC(C)[C@H]1CCC[C@H]1NC(=O)c1ccc2c(c1)CCCO2", "score": -1.0691030025482178, "best_so_far": 0.09763296693563461}
+{"call": 58100, "smiles": "CC(C)[C@H]1CCC[C@H]1NC(=O)c1ccc2c(c1)OCCO2", "score": -1.1111520528793335, "best_so_far": 0.09763296693563461}
+{"call": 58101, "smiles": "Cc1ccc2[nH+]c(C(=O)N[C@@H]3CCC[C@@H]3C(C)C)cn2c1", "score": -0.9706233739852905, "best_so_far": 0.09763296693563461}
+{"call": 58102, "smiles": "CC(C)[C@H]1CCC[C@H]1NC(=O)c1ccc2c(c1)CCCN2", "score": -0.942621648311615, "best_so_far": 0.09763296693563461}
+{"call": 58103, "smiles": "C[C@H]1C[C@@H](NC(=O)NCc2ccccc2)CCO1", "score": -1.6928282976150513, "best_so_far": 0.09763296693563461}
+{"call": 58104, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9407503008842468, "best_so_far": 0.09763296693563461}
+{"call": 58105, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0463107824325562, "best_so_far": 0.09763296693563461}
+{"call": 58106, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.2939000129699707, "best_so_far": 0.09763296693563461}
+{"call": 58107, "smiles": "C[NH+]1CCC(CNC(=O)N2CCC3(CCOCC3)C2)CC1", "score": -1.5482277870178223, "best_so_far": 0.09763296693563461}
+{"call": 58108, "smiles": "CN(Cc1ccc(N)cc1)C(=O)CCc1ccc(O)cc1", "score": -1.5022929906845093, "best_so_far": 0.09763296693563461}
+{"call": 58109, "smiles": "O=C([O-])c1ccc(C(=O)N2CCCC2)cc1", "score": -1.6672402620315552, "best_so_far": 0.09763296693563461}
+{"call": 58110, "smiles": "C[NH+]1CCC[C@H](NC(=O)NCc2ccccc2)C1", "score": -1.6733729839324951, "best_so_far": 0.09763296693563461}
+{"call": 58111, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.2018013000488281, "best_so_far": 0.09763296693563461}
+{"call": 58112, "smiles": "O=C(CC1CCOCC1)N[C@H]1CCCC[C@H]1[NH+]1CCCCCC1", "score": -1.4862196445465088, "best_so_far": 0.09763296693563461}
+{"call": 58113, "smiles": "O=C(N[C@@H]1CCCO[C@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -1.0799320936203003, "best_so_far": 0.09763296693563461}
+{"call": 58114, "smiles": "O=C(c1ccc(O)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -1.0690542459487915, "best_so_far": 0.09763296693563461}
+{"call": 58115, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "score": -0.886986494064331, "best_so_far": 0.09763296693563461}
+{"call": 58116, "smiles": "COc1ccc(CNC(=O)c2cc(Br)c[nH]2)cc1", "score": -1.5183076858520508, "best_so_far": 0.09763296693563461}
+{"call": 58117, "smiles": "Cc1cc(OCc2ccccc2)nc(-c2ccc(I)cc2)n1", "score": -0.9743918180465698, "best_so_far": 0.09763296693563461}
+{"call": 58118, "smiles": "Cc1ccc(NCC2CCOCC2c2ccccc2)c(Cl)c1", "score": -1.160784125328064, "best_so_far": 0.09763296693563461}
+{"call": 58119, "smiles": "O=C1CC2(CCN(Cc3ccc(Br)cc3-c3ccccc3)CC2)N1", "score": -1.0033495426177979, "best_so_far": 0.09763296693563461}
+{"call": 58120, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.477239966392517, "best_so_far": 0.09763296693563461}
+{"call": 58121, "smiles": "Fc1ccc(F)c(CNc2ccc(-c3ccccc3)cc2)c1", "score": -1.1704680919647217, "best_so_far": 0.09763296693563461}
+{"call": 58122, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.178629994392395, "best_so_far": 0.09763296693563461}
+{"call": 58123, "smiles": "C[S+]([O-])CCNC(=O)C1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.8116636872291565, "best_so_far": 0.09763296693563461}
+{"call": 58124, "smiles": "Cc1ccc(CNC(=O)C[C@@H](C)c2cccc(Cl)c2)cn1", "score": -1.1588982343673706, "best_so_far": 0.09763296693563461}
+{"call": 58125, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -1.0244616270065308, "best_so_far": 0.09763296693563461}
+{"call": 58126, "smiles": "CCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC", "score": -1.4075487852096558, "best_so_far": 0.09763296693563461}
+{"call": 58127, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)[C@H]1CC12CCCC2", "score": -1.1589072942733765, "best_so_far": 0.09763296693563461}
+{"call": 58128, "smiles": "O=C(CC1CCSCC1)NCc1nc2ccc(Br)cc2[nH]1", "score": -0.8614235520362854, "best_so_far": 0.09763296693563461}
+{"call": 58129, "smiles": "Cc1ccc(COc2ccc(-c3ccc(N)cc3)cc2)cc1", "score": -1.3314039707183838, "best_so_far": 0.09763296693563461}
+{"call": 58130, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3nccs3)cc2)cc1", "score": -1.1779885292053223, "best_so_far": 0.09763296693563461}
+{"call": 58131, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.0053542852401733, "best_so_far": 0.09763296693563461}
+{"call": 58132, "smiles": "Cc1cccc(NC(=O)C2CCN(c3ccccc3F)CC2)c1", "score": -1.0401396751403809, "best_so_far": 0.09763296693563461}
+{"call": 58133, "smiles": "C[C@@H](CC(=O)Nc1ccnn1-c1ccccc1)c1ccccc1", "score": -1.3735584020614624, "best_so_far": 0.09763296693563461}
+{"call": 58134, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.152378797531128, "best_so_far": 0.09763296693563461}
+{"call": 58135, "smiles": "Cc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)c(O)c1", "score": -0.8554900288581848, "best_so_far": 0.09763296693563461}
+{"call": 58136, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@@H]2C1)N1CCC(C2CCCC2)CC1", "score": -1.0030128955841064, "best_so_far": 0.09763296693563461}
+{"call": 58137, "smiles": "C[NH+]1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)CC1", "score": -0.9472715258598328, "best_so_far": 0.09763296693563461}
+{"call": 58138, "smiles": "Cc1ccc(CCNC(=O)c2ccc(C)c(C)c2)c(C)c1", "score": -1.0801098346710205, "best_so_far": 0.09763296693563461}
+{"call": 58139, "smiles": "CC(C)(C(=O)NCc1cc(Cl)ccc1Cl)[NH+]1CCOCC1", "score": -0.970256507396698, "best_so_far": 0.09763296693563461}
+{"call": 58140, "smiles": "CC(C)(C)C(=O)NCc1ccccc1F", "score": -1.664611577987671, "best_so_far": 0.09763296693563461}
+{"call": 58141, "smiles": "O=C(CC1CCCCC1)NCc1nc2ccc(F)cc2o1", "score": -1.145242691040039, "best_so_far": 0.09763296693563461}
+{"call": 58142, "smiles": "CC(C)CC(=O)N[C@H]1CCC[NH+](Cc2ccc(Br)cc2)C1", "score": -1.2647720575332642, "best_so_far": 0.09763296693563461}
+{"call": 58143, "smiles": "Nc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -1.028744101524353, "best_so_far": 0.09763296693563461}
+{"call": 58144, "smiles": "CN1CC[NH+](CC2CCN(C(=O)c3ccccc3Br)CC2)CC1", "score": -1.0302377939224243, "best_so_far": 0.09763296693563461}
+{"call": 58145, "smiles": "Cc1cccnc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0867056846618652, "best_so_far": 0.09763296693563461}
+{"call": 58146, "smiles": "CCCCC(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1", "score": -1.3748877048492432, "best_so_far": 0.09763296693563461}
+{"call": 58147, "smiles": "Cc1nnc([C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)s1", "score": -0.8785058856010437, "best_so_far": 0.09763296693563461}
+{"call": 58148, "smiles": "Cc1ccc(C(=O)N2CCC(Nc3ccccc3Cl)CC2)cc1", "score": -0.9724947214126587, "best_so_far": 0.09763296693563461}
+{"call": 58149, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "score": -1.075083613395691, "best_so_far": 0.09763296693563461}
+{"call": 58150, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1604640483856201, "best_so_far": 0.09763296693563461}
+{"call": 58151, "smiles": "Fc1cc(COc2ccc(N3CCNCC3)cc2)ccc1Cl", "score": -1.0423884391784668, "best_so_far": 0.09763296693563461}
+{"call": 58152, "smiles": "CC1(C)CN(c2ccc(OCc3ccccc3)cc2)CCO1", "score": -1.5657804012298584, "best_so_far": 0.09763296693563461}
+{"call": 58153, "smiles": "CC(C)[C@H](O)C(=O)NCc1ccc(-c2ccccc2)cc1", "score": -1.493054986000061, "best_so_far": 0.09763296693563461}
+{"call": 58154, "smiles": "O=C(NCc1ccc(Br)cn1)Nc1ccccn1", "score": -1.5022164583206177, "best_so_far": 0.09763296693563461}
+{"call": 58155, "smiles": "C[NH+]1CCC2(CCN(C(=O)NCc3ccccc3)CC2)C1", "score": -1.5584551095962524, "best_so_far": 0.09763296693563461}
+{"call": 58156, "smiles": "c1ccc(OC2CC(NCC3CCCCC3)C2)cc1", "score": -1.6647865772247314, "best_so_far": 0.09763296693563461}
+{"call": 58157, "smiles": "O=CN1CCC2(CC1)CC[NH+](Cc1ccccc1)C2", "score": -1.6647777557373047, "best_so_far": 0.09763296693563461}
+{"call": 58158, "smiles": "C[C@@H]1C[NH+](C[C@@H]2C[NH+](Cc3ccccc3)CCO2)C[C@H](C)O1", "score": -1.5430868864059448, "best_so_far": 0.09763296693563461}
+{"call": 58159, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC([NH+]2CCOCC2)CC1", "score": -0.9753881692886353, "best_so_far": 0.09763296693563461}
+{"call": 58160, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -0.9949944019317627, "best_so_far": 0.09763296693563461}
+{"call": 58161, "smiles": "O=C(Nc1ccccc1N1CCCC1=O)c1ccc(F)cn1", "score": -1.0059791803359985, "best_so_far": 0.09763296693563461}
+{"call": 58162, "smiles": "O=C(Nc1ccc2ocnc2c1)c1ccc(N2CCCC2)cc1", "score": -1.094895601272583, "best_so_far": 0.09763296693563461}
+{"call": 58163, "smiles": "Cc1ccc(C(=O)N2CCC(Nc3ccccc3)CC2)c(O)c1", "score": -1.1783725023269653, "best_so_far": 0.09763296693563461}
+{"call": 58164, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cn1", "score": -1.291563868522644, "best_so_far": 0.09763296693563461}
+{"call": 58165, "smiles": "CC(O)=Nc1cccc(N2CCN(C(=O)Cc3ccccc3)CC2)c1", "score": -1.1789019107818604, "best_so_far": 0.09763296693563461}
+{"call": 58166, "smiles": "O=C(c1ccc(F)cc1O)N1CCC(Oc2ccccc2)CC1", "score": -1.1796437501907349, "best_so_far": 0.09763296693563461}
+{"call": 58167, "smiles": "O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1", "score": -0.6318579316139221, "best_so_far": 0.09763296693563461}
+{"call": 58168, "smiles": "O=C([O-])CC[NH+]1CCC(C(=O)Nc2ccc(F)cc2F)CC1", "score": -1.022741436958313, "best_so_far": 0.09763296693563461}
+{"call": 58169, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)c(F)c2)c(F)c1", "score": -0.8865867853164673, "best_so_far": 0.09763296693563461}
+{"call": 58170, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)cc2Br)cc1C", "score": -0.7931370139122009, "best_so_far": 0.09763296693563461}
+{"call": 58171, "smiles": "C[C@H]1CCC[C@@H](NC(=O)c2ccc(N3CCCC3=O)cc2)C1", "score": -1.1455398797988892, "best_so_far": 0.09763296693563461}
+{"call": 58172, "smiles": "Cn1cc(N2CC[C@H](NC(=O)c3cccc(Cl)c3)C2)cn1", "score": -1.0190110206604004, "best_so_far": 0.09763296693563461}
+{"call": 58173, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.283740758895874, "best_so_far": 0.09763296693563461}
+{"call": 58174, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1836720705032349, "best_so_far": 0.09763296693563461}
+{"call": 58175, "smiles": "N#Cc1ccc(C(=O)NCCCc2ccc(F)cc2Br)cc1", "score": -0.998802900314331, "best_so_far": 0.09763296693563461}
+{"call": 58176, "smiles": "O=C(NCCCn1cnc2ccccc21)c1ccc(O)cc1O", "score": -1.085801124572754, "best_so_far": 0.09763296693563461}
+{"call": 58177, "smiles": "O=C(NCCC(=O)c1ccc(F)cc1F)c1ccc(Br)cc1", "score": -0.850768506526947, "best_so_far": 0.09763296693563461}
+{"call": 58178, "smiles": "O=C(NCCCc1ccc(F)cc1F)c1cc2ccccc2o1", "score": -0.9911733269691467, "best_so_far": 0.09763296693563461}
+{"call": 58179, "smiles": "CC(C)(C(=O)NCc1ccc(F)cc1Cl)[NH+]1CCOCC1", "score": -1.0599653720855713, "best_so_far": 0.09763296693563461}
+{"call": 58180, "smiles": "CC(C)(C(=O)NCc1ccc(N)cc1F)[NH+]1CCOCC1", "score": -1.1480581760406494, "best_so_far": 0.09763296693563461}
+{"call": 58181, "smiles": "CC(C)(C(=O)NCc1ccc(F)cc1Br)c1ccccc1", "score": -1.0379997491836548, "best_so_far": 0.09763296693563461}
+{"call": 58182, "smiles": "C[NH+]1CCN(C(C)(C)C(=O)NCc2ccccc2Br)CC1", "score": -1.0526397228240967, "best_so_far": 0.09763296693563461}
+{"call": 58183, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Nc2ccccc2O)CC1", "score": -1.061442255973816, "best_so_far": 0.09763296693563461}
+{"call": 58184, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9665666818618774, "best_so_far": 0.09763296693563461}
+{"call": 58185, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172540307044983, "best_so_far": 0.09763296693563461}
+{"call": 58186, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9072871804237366, "best_so_far": 0.09763296693563461}
+{"call": 58187, "smiles": "Cc1ccc(O)cc1NC(=O)N1CCC([NH+]2CCCCC2)CC1", "score": -1.0847136974334717, "best_so_far": 0.09763296693563461}
+{"call": 58188, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.7354949116706848, "best_so_far": 0.09763296693563461}
+{"call": 58189, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9585918188095093, "best_so_far": 0.09763296693563461}
+{"call": 58190, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC([NH+]2CCOCC2)CC1", "score": -1.054917573928833, "best_so_far": 0.09763296693563461}
+{"call": 58191, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.018935203552246, "best_so_far": 0.09763296693563461}
+{"call": 58192, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.98358553647995, "best_so_far": 0.09763296693563461}
+{"call": 58193, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0926249027252197, "best_so_far": 0.09763296693563461}
+{"call": 58194, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0520554780960083, "best_so_far": 0.09763296693563461}
+{"call": 58195, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.2331695556640625, "best_so_far": 0.09763296693563461}
+{"call": 58196, "smiles": "Cn1ncc(C(=O)NC2CC[NH+](C)CC2)c1C1CCCC1", "score": -0.9345142841339111, "best_so_far": 0.09763296693563461}
+{"call": 58197, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.105840802192688, "best_so_far": 0.09763296693563461}
+{"call": 58198, "smiles": "Cc1cc(NC(=O)C2CC[NH+](C)CC2)n(C2CCCC2)n1", "score": -1.0279093980789185, "best_so_far": 0.09763296693563461}
+{"call": 58199, "smiles": "C[C@@H]1CN(C(=O)NCCc2ccc(Br)cc2Cl)C[C@@H](C)O1", "score": -0.9061702489852905, "best_so_far": 0.09763296693563461}
+{"call": 58200, "smiles": "O=C(NCCc1ccc(Cl)cc1Cl)N1CCc2ccccc2C1", "score": -0.7176772952079773, "best_so_far": 0.09763296693563461}
+{"call": 58201, "smiles": "C[C@@H]1CN(C(=O)NCCc2ccc(Br)cc2F)C[C@H](C)O1", "score": -1.0636991262435913, "best_so_far": 0.09763296693563461}
+{"call": 58202, "smiles": "O=C(NCCc1ccc(F)cc1Cl)N1CCc2ccccc2C1", "score": -0.7870567440986633, "best_so_far": 0.09763296693563461}
+{"call": 58203, "smiles": "Cc1ccc(NC(=O)C2CC[NH+](C3CCCCC3)CC2)c(O)c1", "score": -1.0906320810317993, "best_so_far": 0.09763296693563461}
+{"call": 58204, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "score": -0.7341673970222473, "best_so_far": 0.09763296693563461}
+{"call": 58205, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1O", "score": -0.9364762902259827, "best_so_far": 0.09763296693563461}
+{"call": 58206, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9405166506767273, "best_so_far": 0.09763296693563461}
+{"call": 58207, "smiles": "Cc1cc(C(=O)NCCc2ccc(F)cc2F)ccc1Cl", "score": -0.8049176931381226, "best_so_far": 0.09763296693563461}
+{"call": 58208, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)cc2Cl)cc1F", "score": -0.8023192882537842, "best_so_far": 0.09763296693563461}
+{"call": 58209, "smiles": "Nc1ccc(C(=O)NCCc2ccc(F)cc2F)cc1F", "score": -0.831855833530426, "best_so_far": 0.09763296693563461}
+{"call": 58210, "smiles": "O=C(NCCc1ccc(F)cc1F)c1ccc(Cl)c(F)c1", "score": -0.7426391839981079, "best_so_far": 0.09763296693563461}
+{"call": 58211, "smiles": "O=C(NCCCc1ccc(F)cc1F)c1ccc2[nH]nnc2c1", "score": -0.8212069869041443, "best_so_far": 0.09763296693563461}
+{"call": 58212, "smiles": "N#Cc1ccc(C(=O)NCCCc2ccc(Cl)cc2F)cc1", "score": -1.0162384510040283, "best_so_far": 0.09763296693563461}
+{"call": 58213, "smiles": "Cc1nn(C)cc1C(=O)NCCCc1ccc(Cl)cc1Cl", "score": -0.6982285976409912, "best_so_far": 0.09763296693563461}
+{"call": 58214, "smiles": "N#Cc1ccc(C(=O)NCCCc2ccc(Cl)cc2Cl)cc1", "score": -0.9206441044807434, "best_so_far": 0.09763296693563461}
+{"call": 58215, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)c(Br)c2)c(F)c1", "score": -0.8815564513206482, "best_so_far": 0.09763296693563461}
+{"call": 58216, "smiles": "Nc1ccc(C(=O)NCCc2ccc(Cl)c(F)c2)c(Cl)c1", "score": -0.697945237159729, "best_so_far": 0.09763296693563461}
+{"call": 58217, "smiles": "O=C(NCCc1ccc(F)c(F)c1)c1ccc(Cl)cc1Cl", "score": -0.6786908507347107, "best_so_far": 0.09763296693563461}
+{"call": 58218, "smiles": "Nc1cc(Br)ccc1C(=O)NCCc1ccc(F)c(F)c1", "score": -0.7194595336914062, "best_so_far": 0.09763296693563461}
+{"call": 58219, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0750219821929932, "best_so_far": 0.09763296693563461}
+{"call": 58220, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1", "score": -0.966941237449646, "best_so_far": 0.09763296693563461}
+{"call": 58221, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8961360454559326, "best_so_far": 0.09763296693563461}
+{"call": 58222, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.1305376291275024, "best_so_far": 0.09763296693563461}
+{"call": 58223, "smiles": "O=C(c1ccccc1O)N1CCC(Nc2ccc(Cl)cc2)CC1", "score": -1.0390452146530151, "best_so_far": 0.09763296693563461}
+{"call": 58224, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8960729837417603, "best_so_far": 0.09763296693563461}
+{"call": 58225, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.961704671382904, "best_so_far": 0.09763296693563461}
+{"call": 58226, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9210066795349121, "best_so_far": 0.09763296693563461}
+{"call": 58227, "smiles": "Cn1cc(C(=O)NC2CC[NH+](C)CC2)c(C2CCCC2)n1", "score": -1.0900001525878906, "best_so_far": 0.09763296693563461}
+{"call": 58228, "smiles": "Cn1cc(C(=O)NC2CC[NH+](C)CC2)c(C2CCCC2)n1", "score": -1.109012484550476, "best_so_far": 0.09763296693563461}
+{"call": 58229, "smiles": "Cn1ncc(C(=O)NC2CC[NH+](C)CC2)c1C1CCCC1", "score": -0.9662423133850098, "best_so_far": 0.09763296693563461}
+{"call": 58230, "smiles": "Cc1cc(NC(=O)C2CC[NH+](C)CC2)n(C2CCCC2)n1", "score": -1.0251723527908325, "best_so_far": 0.09763296693563461}
+{"call": 58231, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.0385847091674805, "best_so_far": 0.09763296693563461}
+{"call": 58232, "smiles": "Nc1cc(Cl)ccc1CN1CCN(C(=O)c2ccccc2)CC1", "score": -0.9632542729377747, "best_so_far": 0.09763296693563461}
+{"call": 58233, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "score": -1.0307941436767578, "best_so_far": 0.09763296693563461}
+{"call": 58234, "smiles": "CC(C)c1cc(C(=O)N2CCC(N3CCOC3=O)CC2)no1", "score": -1.1016108989715576, "best_so_far": 0.09763296693563461}
+{"call": 58235, "smiles": "O=C(COc1ccc(Cl)cc1)Nc1nc2ccccc2s1", "score": -1.0958327054977417, "best_so_far": 0.09763296693563461}
+{"call": 58236, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Br)cc3)CC2)cc1", "score": -1.055154800415039, "best_so_far": 0.09763296693563461}
+{"call": 58237, "smiles": "Cn1cc(C(=O)N2CC[C@H](Cc3ccc(Cl)cc3)C2)cn1", "score": -1.071211338043213, "best_so_far": 0.09763296693563461}
+{"call": 58238, "smiles": "O=C(CC1CCCCC1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.4340909719467163, "best_so_far": 0.09763296693563461}
+{"call": 58239, "smiles": "O=C(Nc1ncccc1Cl)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.7332915663719177, "best_so_far": 0.09763296693563461}
+{"call": 58240, "smiles": "CC(C)[C@@H](N)C(=O)Nc1ccc(Oc2ccccc2)cc1", "score": -1.5114613771438599, "best_so_far": 0.09763296693563461}
+{"call": 58241, "smiles": "Cc1ccc(Br)cc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.0467417240142822, "best_so_far": 0.09763296693563461}
+{"call": 58242, "smiles": "O=C(O)c1ccc(CN2CCN(c3ccccc3)C2=O)cc1", "score": -1.30376398563385, "best_so_far": 0.09763296693563461}
+{"call": 58243, "smiles": "O=C(Cc1ccccc1)Nc1ccc(N2CCNC2=O)cc1", "score": -1.4827698469161987, "best_so_far": 0.09763296693563461}
+{"call": 58244, "smiles": "CC1(C)C[NH+](CCNC(=O)c2cc(Cl)ccc2O)CCO1", "score": -1.357499361038208, "best_so_far": 0.09763296693563461}
+{"call": 58245, "smiles": "Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(C)c1", "score": -1.0545257329940796, "best_so_far": 0.09763296693563461}
+{"call": 58246, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)cc1O", "score": -1.2191166877746582, "best_so_far": 0.09763296693563461}
+{"call": 58247, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.101035475730896, "best_so_far": 0.09763296693563461}
+{"call": 58248, "smiles": "O=C([O-])CN1CCC[C@H](NC(=O)Cc2ccccc2)C1", "score": -1.6043652296066284, "best_so_far": 0.09763296693563461}
+{"call": 58249, "smiles": "Cc1ccc(C(=O)Nc2cccc(N3CCNC3=O)c2)nc1", "score": -1.1014662981033325, "best_so_far": 0.09763296693563461}
+{"call": 58250, "smiles": "Nc1cccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "score": -1.4619826078414917, "best_so_far": 0.09763296693563461}
+{"call": 58251, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3848155736923218, "best_so_far": 0.09763296693563461}
+{"call": 58252, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.1431851387023926, "best_so_far": 0.09763296693563461}
+{"call": 58253, "smiles": "O=C(c1cc2ccccc2s1)N1CC[C@@H](Cc2ccccc2)C1", "score": -1.1074066162109375, "best_so_far": 0.09763296693563461}
+{"call": 58254, "smiles": "O=C(C[C@H](O)c1ccccc1)N[C@@H]1CCC[C@H]1c1ccccc1", "score": -1.471682071685791, "best_so_far": 0.09763296693563461}
+{"call": 58255, "smiles": "c1ccc(Cc2nc(-c3ccccc3-c3ccccc3)no2)cc1", "score": -1.3338470458984375, "best_so_far": 0.09763296693563461}
+{"call": 58256, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.7730912566184998, "best_so_far": 0.09763296693563461}
+{"call": 58257, "smiles": "Nc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.0623621940612793, "best_so_far": 0.09763296693563461}
+{"call": 58258, "smiles": "O=C(C[NH+]1CCC[C@@H](c2ccccc2)C1)Nc1ccccc1F", "score": -1.311914086341858, "best_so_far": 0.09763296693563461}
+{"call": 58259, "smiles": "O=C(Nc1ccccc1Br)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9395026564598083, "best_so_far": 0.09763296693563461}
+{"call": 58260, "smiles": "Cc1csc(C(=O)Nc2cc(-c3ccc(I)cc3)on2)c1", "score": -1.0999876260757446, "best_so_far": 0.09763296693563461}
+{"call": 58261, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0416522026062012, "best_so_far": 0.09763296693563461}
+{"call": 58262, "smiles": "O=C(NCCCc1ccccc1)c1cc(O)c2ccccc2n1", "score": -1.1482679843902588, "best_so_far": 0.09763296693563461}
+{"call": 58263, "smiles": "O=C(c1ccccc1F)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.9911692142486572, "best_so_far": 0.09763296693563461}
+{"call": 58264, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.2713172435760498, "best_so_far": 0.09763296693563461}
+{"call": 58265, "smiles": "O=C(N[C@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.1305264234542847, "best_so_far": 0.09763296693563461}
+{"call": 58266, "smiles": "O=C(CC1COC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.4298266172409058, "best_so_far": 0.09763296693563461}
+{"call": 58267, "smiles": "CC1C[NH+](CCCNC(=O)c2cccc(Br)c2)CC(C)O1", "score": -1.3985763788223267, "best_so_far": 0.09763296693563461}
+{"call": 58268, "smiles": "Cc1ccc(N2CCN(C(=O)NCC(C)(C)O)CC2)cc1", "score": -1.4984294176101685, "best_so_far": 0.09763296693563461}
+{"call": 58269, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "score": -1.0206053256988525, "best_so_far": 0.09763296693563461}
+{"call": 58270, "smiles": "Cc1nc([C@H]2CCC[C@@H]2NC(=O)c2cccc(F)c2)no1", "score": -0.9901705384254456, "best_so_far": 0.09763296693563461}
+{"call": 58271, "smiles": "O=C(c1ccccc1)N1CCOC2(CCN(c3ccc(Cl)cc3)CC2)C1", "score": -1.2126665115356445, "best_so_far": 0.09763296693563461}
+{"call": 58272, "smiles": "Nc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2143691778182983, "best_so_far": 0.09763296693563461}
+{"call": 58273, "smiles": "Cc1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1", "score": -1.2838988304138184, "best_so_far": 0.09763296693563461}
+{"call": 58274, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1907660961151123, "best_so_far": 0.09763296693563461}
+{"call": 58275, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.8412294387817383, "best_so_far": 0.09763296693563461}
+{"call": 58276, "smiles": "Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1Cl", "score": -0.6544989347457886, "best_so_far": 0.09763296693563461}
+{"call": 58277, "smiles": "O=C(NCC(O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2726173400878906, "best_so_far": 0.09763296693563461}
+{"call": 58278, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.3014881610870361, "best_so_far": 0.09763296693563461}
+{"call": 58279, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCNCC2)cc1", "score": -1.5440529584884644, "best_so_far": 0.09763296693563461}
+{"call": 58280, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.047207236289978, "best_so_far": 0.09763296693563461}
+{"call": 58281, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.9068443179130554, "best_so_far": 0.09763296693563461}
+{"call": 58282, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.889930009841919, "best_so_far": 0.09763296693563461}
+{"call": 58283, "smiles": "O=C(c1ccc(O)cc1)N1CCC[C@]2(CCCN(c3ccccc3)C2)C1", "score": -1.0903220176696777, "best_so_far": 0.09763296693563461}
+{"call": 58284, "smiles": "Nc1cc(NCc2ccc(F)cc2)nc(-c2ccccc2)n1", "score": -0.976429283618927, "best_so_far": 0.09763296693563461}
+{"call": 58285, "smiles": "Cc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1Br", "score": -1.0106171369552612, "best_so_far": 0.09763296693563461}
+{"call": 58286, "smiles": "Cc1ccc(CC(=O)NC[C@@H](O)Cc2ccccc2)cc1", "score": -1.591346025466919, "best_so_far": 0.09763296693563461}
+{"call": 58287, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0850402116775513, "best_so_far": 0.09763296693563461}
+{"call": 58288, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9935967326164246, "best_so_far": 0.09763296693563461}
+{"call": 58289, "smiles": "O=C(NC1CCCCCC1)N1CCC(c2ccc(O)cc2)CC1", "score": -1.3015855550765991, "best_so_far": 0.09763296693563461}
+{"call": 58290, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)c3ccccc3)C2=O)cc1", "score": -1.2167531251907349, "best_so_far": 0.09763296693563461}
+{"call": 58291, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.9663505554199219, "best_so_far": 0.09763296693563461}
+{"call": 58292, "smiles": "O=C(Nc1ccc(-c2nn[nH]n2)cc1)N1CC2CCCCC2C1", "score": -0.7543326020240784, "best_so_far": 0.09763296693563461}
+{"call": 58293, "smiles": "O=C(NCc1ncccc1F)N[C@@H]1CC12CCC2", "score": -1.3862230777740479, "best_so_far": 0.09763296693563461}
+{"call": 58294, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(C)c1", "score": -1.1041725873947144, "best_so_far": 0.09763296693563461}
+{"call": 58295, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.2416232824325562, "best_so_far": 0.09763296693563461}
+{"call": 58296, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)nc1", "score": -1.0382269620895386, "best_so_far": 0.09763296693563461}
+{"call": 58297, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)CC1)c1ccc(Cl)cc1", "score": -1.1697858572006226, "best_so_far": 0.09763296693563461}
+{"call": 58298, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.1027920246124268, "best_so_far": 0.09763296693563461}
+{"call": 58299, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)N1CC2CCCCC2C1", "score": -1.0727206468582153, "best_so_far": 0.09763296693563461}
+{"call": 58300, "smiles": "O=C(Nc1ccc(-c2nn[nH]n2)cc1)N1CC2CCCCC2C1", "score": -0.7551000118255615, "best_so_far": 0.09763296693563461}
+{"call": 58301, "smiles": "O=C(Nc1ccc(-c2nn[nH]n2)cc1)N1CC2CCCCC2C1", "score": -0.7550653219223022, "best_so_far": 0.09763296693563461}
+{"call": 58302, "smiles": "O=C(NC1CC2CCCCC2C1)c1cc(-c2ccccc2)on1", "score": -1.1056015491485596, "best_so_far": 0.09763296693563461}
+{"call": 58303, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)[C@@H]1CCCC[C@H]1O", "score": -1.0509032011032104, "best_so_far": 0.09763296693563461}
+{"call": 58304, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8198210000991821, "best_so_far": 0.09763296693563461}
+{"call": 58305, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9420009851455688, "best_so_far": 0.09763296693563461}
+{"call": 58306, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8119235634803772, "best_so_far": 0.09763296693563461}
+{"call": 58307, "smiles": "CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -0.8457746505737305, "best_so_far": 0.09763296693563461}
+{"call": 58308, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "score": -1.0420231819152832, "best_so_far": 0.09763296693563461}
+{"call": 58309, "smiles": "Cc1cccnc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -0.9995566606521606, "best_so_far": 0.09763296693563461}
+{"call": 58310, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)ns1", "score": -0.9071978330612183, "best_so_far": 0.09763296693563461}
+{"call": 58311, "smiles": "O=C(Nc1ccnn1-c1ccc(F)cc1)[C@H]1CC[C@H](F)C1", "score": -0.9725883603096008, "best_so_far": 0.09763296693563461}
+{"call": 58312, "smiles": "Cn1cc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)cn1", "score": -1.0057358741760254, "best_so_far": 0.09763296693563461}
+{"call": 58313, "smiles": "Cc1nn(C)cc1C(=O)NC1CC(c2ccc(Cl)cc2)C1", "score": -0.7856931686401367, "best_so_far": 0.09763296693563461}
+{"call": 58314, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0285212993621826, "best_so_far": 0.09763296693563461}
+{"call": 58315, "smiles": "C[C@H]1C[NH2+]CCN1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.910239577293396, "best_so_far": 0.09763296693563461}
+{"call": 58316, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.0963016748428345, "best_so_far": 0.09763296693563461}
+{"call": 58317, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(Br)cc2)CC1", "score": -0.9404155611991882, "best_so_far": 0.09763296693563461}
+{"call": 58318, "smiles": "Cc1cnccc1C(=O)NC1CCN(c2ccc(Br)cc2)CC1", "score": -0.8634833693504333, "best_so_far": 0.09763296693563461}
+{"call": 58319, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)[C@@H](C)C2)cc1", "score": -1.4684727191925049, "best_so_far": 0.09763296693563461}
+{"call": 58320, "smiles": "Cc1nc(NCc2ccc(O)cc2)cc(-c2ccccc2)n1", "score": -1.0887818336486816, "best_so_far": 0.09763296693563461}
+{"call": 58321, "smiles": "CC1CN(Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.2506746053695679, "best_so_far": 0.09763296693563461}
+{"call": 58322, "smiles": "O=C(c1ccccc1)N1CCC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.3627371788024902, "best_so_far": 0.09763296693563461}
+{"call": 58323, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(Br)c1", "score": -1.2748608589172363, "best_so_far": 0.09763296693563461}
+{"call": 58324, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(F)c1", "score": -1.522063136100769, "best_so_far": 0.09763296693563461}
+{"call": 58325, "smiles": "Cc1cccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1", "score": -1.3755871057510376, "best_so_far": 0.09763296693563461}
+{"call": 58326, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0705901384353638, "best_so_far": 0.09763296693563461}
+{"call": 58327, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC2CCCCC2C1", "score": -0.7940678596496582, "best_so_far": 0.09763296693563461}
+{"call": 58328, "smiles": "O=C(Nc1ccc(-c2nn[nH]n2)cc1)N1CC2CCCCC2C1", "score": -0.7544225454330444, "best_so_far": 0.09763296693563461}
+{"call": 58329, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC2CCCCC2C1", "score": -0.7971991300582886, "best_so_far": 0.09763296693563461}
+{"call": 58330, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC2CCCCC2C1", "score": -0.7940703630447388, "best_so_far": 0.09763296693563461}
+{"call": 58331, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC2CCCCC2C1", "score": -0.7940827012062073, "best_so_far": 0.09763296693563461}
+{"call": 58332, "smiles": "O=C(Nc1ccc(-c2nn[nH]n2)cc1)N1CC2CCCCC2C1", "score": -0.7548502087593079, "best_so_far": 0.09763296693563461}
+{"call": 58333, "smiles": "O=C(Nc1ccc(-c2nn[nH]n2)cc1)N1CC2CCCCC2C1", "score": -0.7548254728317261, "best_so_far": 0.09763296693563461}
+{"call": 58334, "smiles": "O=C(Nc1ccc(-c2nn[nH]n2)cc1)N1CC2CCCCC2C1", "score": -0.7548647522926331, "best_so_far": 0.09763296693563461}
+{"call": 58335, "smiles": "Cc1nn(C)cc1C(=O)NC1CC(c2ccc(F)cc2)C1", "score": -0.9428717494010925, "best_so_far": 0.09763296693563461}
+{"call": 58336, "smiles": "Cc1nn(C)cc1C(=O)NC1CC(c2ccc(Br)cc2)C1", "score": -0.7533115744590759, "best_so_far": 0.09763296693563461}
+{"call": 58337, "smiles": "Cc1nc(C)c(C(=O)NC2CC(c3ccc(F)cc3)C2)o1", "score": -0.9134023785591125, "best_so_far": 0.09763296693563461}
+{"call": 58338, "smiles": "Cc1n[nH]c(C)c1C(=O)NC1CC(c2ccc(F)cc2)C1", "score": -0.7178539037704468, "best_so_far": 0.09763296693563461}
+{"call": 58339, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(F)ccc1O", "score": -0.9950445890426636, "best_so_far": 0.09763296693563461}
+{"call": 58340, "smiles": "Cc1ccc(F)cc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -0.9232895374298096, "best_so_far": 0.09763296693563461}
+{"call": 58341, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8076882362365723, "best_so_far": 0.09763296693563461}
+{"call": 58342, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8069140911102295, "best_so_far": 0.09763296693563461}
+{"call": 58343, "smiles": "Cc1ccc(N2CCC(C(=O)N[C@H]3CCCC[C@@H]3O)CC2)cc1", "score": -1.1099494695663452, "best_so_far": 0.09763296693563461}
+{"call": 58344, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.02308189868927, "best_so_far": 0.09763296693563461}
+{"call": 58345, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.0740814208984375, "best_so_far": 0.09763296693563461}
+{"call": 58346, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8920797109603882, "best_so_far": 0.09763296693563461}
+{"call": 58347, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(Cl)cc2)cc1", "score": -1.312628984451294, "best_so_far": 0.09763296693563461}
+{"call": 58348, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2967033386230469, "best_so_far": 0.09763296693563461}
+{"call": 58349, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.4453517198562622, "best_so_far": 0.09763296693563461}
+{"call": 58350, "smiles": "Cc1ccc(C(=O)N[C@H](C)Cc2ccc(Br)cc2)c(C)c1", "score": -1.022933840751648, "best_so_far": 0.09763296693563461}
+{"call": 58351, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@H](c2ccc(Br)cc2)C1", "score": -0.9380669593811035, "best_so_far": 0.09763296693563461}
+{"call": 58352, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(O)cc2)CC1", "score": -1.1310205459594727, "best_so_far": 0.09763296693563461}
+{"call": 58353, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(O)cc2)CC1", "score": -1.1324750185012817, "best_so_far": 0.09763296693563461}
+{"call": 58354, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@H](c2ccc(O)cc2)C1", "score": -1.134467363357544, "best_so_far": 0.09763296693563461}
+{"call": 58355, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0431480407714844, "best_so_far": 0.09763296693563461}
+{"call": 58356, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.109468698501587, "best_so_far": 0.09763296693563461}
+{"call": 58357, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.158299446105957, "best_so_far": 0.09763296693563461}
+{"call": 58358, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n[nH]1", "score": -0.8411641120910645, "best_so_far": 0.09763296693563461}
+{"call": 58359, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1F", "score": -0.9617405533790588, "best_so_far": 0.09763296693563461}
+{"call": 58360, "smiles": "[O-]c1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4375584125518799, "best_so_far": 0.09763296693563461}
+{"call": 58361, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0787291526794434, "best_so_far": 0.09763296693563461}
+{"call": 58362, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0233725309371948, "best_so_far": 0.09763296693563461}
+{"call": 58363, "smiles": "CC1(C)CC(NC(=O)N2CCN(c3ccccc3)CC2)C1", "score": -1.4255914688110352, "best_so_far": 0.09763296693563461}
+{"call": 58364, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3654565811157227, "best_so_far": 0.09763296693563461}
+{"call": 58365, "smiles": "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.295724630355835, "best_so_far": 0.09763296693563461}
+{"call": 58366, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(Cl)c1", "score": -0.9771530628204346, "best_so_far": 0.09763296693563461}
+{"call": 58367, "smiles": "CCc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1", "score": -0.9788053631782532, "best_so_far": 0.09763296693563461}
+{"call": 58368, "smiles": "O=C(CCc1ccccc1)NC1(c2ccccc2)CCOCC1", "score": -1.5893230438232422, "best_so_far": 0.09763296693563461}
+{"call": 58369, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5087103843688965, "best_so_far": 0.09763296693563461}
+{"call": 58370, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCCN1c1ccc(Cl)cc1", "score": -0.8667740225791931, "best_so_far": 0.09763296693563461}
+{"call": 58371, "smiles": "CC(=O)N1CCC[C@@H](NC(=O)Cc2ccc(Br)cc2)C1", "score": -1.3613601922988892, "best_so_far": 0.09763296693563461}
+{"call": 58372, "smiles": "CCC[C@H](C)C(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.353408932685852, "best_so_far": 0.09763296693563461}
+{"call": 58373, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3O)C2)nc1", "score": -1.0524336099624634, "best_so_far": 0.09763296693563461}
+{"call": 58374, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0310626029968262, "best_so_far": 0.09763296693563461}
+{"call": 58375, "smiles": "O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.8130947947502136, "best_so_far": 0.09763296693563461}
+{"call": 58376, "smiles": "Cc1ccc(NC(=O)C(=O)N2CC3(CCCCC3)C[C@@H]2C)cc1", "score": -1.2158976793289185, "best_so_far": 0.09763296693563461}
+{"call": 58377, "smiles": "CC1(C)CCCC[C@@H]1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.1668850183486938, "best_so_far": 0.09763296693563461}
+{"call": 58378, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0736005306243896, "best_so_far": 0.09763296693563461}
+{"call": 58379, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)nc1", "score": -0.7356634736061096, "best_so_far": 0.09763296693563461}
+{"call": 58380, "smiles": "C[NH+](C)C1CCN(C(=O)[C@H]2CCO[C@@H](c3ccccc3)C2)CC1", "score": -1.3045737743377686, "best_so_far": 0.09763296693563461}
+{"call": 58381, "smiles": "Fc1ccc(C[NH+]2CC[C@@]3(CCCOC3)[C@H]2c2ccc(F)cc2)cc1", "score": -1.149736762046814, "best_so_far": 0.09763296693563461}
+{"call": 58382, "smiles": "Cc1nsc(NC(=O)N2CCC[C@@H]2c2cccc(Cl)c2)n1", "score": -0.7028826475143433, "best_so_far": 0.09763296693563461}
+{"call": 58383, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)C1(c2ccc(F)cc2)CCOCC1", "score": -1.3317749500274658, "best_so_far": 0.09763296693563461}
+{"call": 58384, "smiles": "CCc1ccc(NC(=O)NC[C@H](O)C(C)C)cc1", "score": -1.611557126045227, "best_so_far": 0.09763296693563461}
+{"call": 58385, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.187727451324463, "best_so_far": 0.09763296693563461}
+{"call": 58386, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.3556640148162842, "best_so_far": 0.09763296693563461}
+{"call": 58387, "smiles": "O=C(c1ccccc1O)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.1087992191314697, "best_so_far": 0.09763296693563461}
+{"call": 58388, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.2944591045379639, "best_so_far": 0.09763296693563461}
+{"call": 58389, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.2324680089950562, "best_so_far": 0.09763296693563461}
+{"call": 58390, "smiles": "C[C@@H]1C[C@H](COc2ccc(F)cc2)CCN1c1ccccc1", "score": -1.308952808380127, "best_so_far": 0.09763296693563461}
+{"call": 58391, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.008710503578186, "best_so_far": 0.09763296693563461}
+{"call": 58392, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2cccc(F)c2)CC1", "score": -1.0294055938720703, "best_so_far": 0.09763296693563461}
+{"call": 58393, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21", "score": -0.5158420205116272, "best_so_far": 0.09763296693563461}
+{"call": 58394, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -1.023012638092041, "best_so_far": 0.09763296693563461}
+{"call": 58395, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.2551921606063843, "best_so_far": 0.09763296693563461}
+{"call": 58396, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2s1", "score": -0.7962349653244019, "best_so_far": 0.09763296693563461}
+{"call": 58397, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1491591930389404, "best_so_far": 0.09763296693563461}
+{"call": 58398, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0038524866104126, "best_so_far": 0.09763296693563461}
+{"call": 58399, "smiles": "Cc1ccc(NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1", "score": -1.3752387762069702, "best_so_far": 0.09763296693563461}
+{"call": 58400, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)o1", "score": -1.1488988399505615, "best_so_far": 0.09763296693563461}
+{"call": 58401, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.1131726503372192, "best_so_far": 0.09763296693563461}
+{"call": 58402, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.2214469909667969, "best_so_far": 0.09763296693563461}
+{"call": 58403, "smiles": "Cc1cc(N)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.0485992431640625, "best_so_far": 0.09763296693563461}
+{"call": 58404, "smiles": "O=C(N[C@H]1CCC[C@H]1C1CCCCC1)c1ccc2cn[nH]c2c1", "score": -1.026308298110962, "best_so_far": 0.09763296693563461}
+{"call": 58405, "smiles": "CC1CC(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -1.0384442806243896, "best_so_far": 0.09763296693563461}
+{"call": 58406, "smiles": "O=C(Nc1ncccc1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.8373475074768066, "best_so_far": 0.09763296693563461}
+{"call": 58407, "smiles": "C[C@H]1C[NH2+]CCN1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0794082880020142, "best_so_far": 0.09763296693563461}
+{"call": 58408, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0953149795532227, "best_so_far": 0.09763296693563461}
+{"call": 58409, "smiles": "Cc1nc(-c2ccc(Br)cc2)ccc1C(=O)Nc1ccccc1", "score": -0.9569756388664246, "best_so_far": 0.09763296693563461}
+{"call": 58410, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -1.102151870727539, "best_so_far": 0.09763296693563461}
+{"call": 58411, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.050279974937439, "best_so_far": 0.09763296693563461}
+{"call": 58412, "smiles": "O=C(Cc1ccc(Br)cc1)N[C@H]1C[C@H](c2ccccc2)C1", "score": -1.3497750759124756, "best_so_far": 0.09763296693563461}
+{"call": 58413, "smiles": "O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(Br)cc1", "score": -1.2853121757507324, "best_so_far": 0.09763296693563461}
+{"call": 58414, "smiles": "Fc1ccc(CNC2CCN(c3ccccc3)CC2)cc1F", "score": -1.101837396621704, "best_so_far": 0.09763296693563461}
+{"call": 58415, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.153930902481079, "best_so_far": 0.09763296693563461}
+{"call": 58416, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.135448932647705, "best_so_far": 0.09763296693563461}
+{"call": 58417, "smiles": "CCN1CCN(C(=O)c2cccc(N3CC[NH+](C)CC3)c2)CC1", "score": -1.1852092742919922, "best_so_far": 0.09763296693563461}
+{"call": 58418, "smiles": "O=C(c1ccc(Cl)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43150585889816284, "best_so_far": 0.09763296693563461}
+{"call": 58419, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(I)cc1", "score": -1.0112093687057495, "best_so_far": 0.09763296693563461}
+{"call": 58420, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CC[S+]([O-])CC1", "score": -1.416251540184021, "best_so_far": 0.09763296693563461}
+{"call": 58421, "smiles": "CC1(F)CCN(C(=O)Nc2cc(-c3ccccc3)on2)C1", "score": -1.358112096786499, "best_so_far": 0.09763296693563461}
+{"call": 58422, "smiles": "NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1", "score": -1.1143065690994263, "best_so_far": 0.09763296693563461}
+{"call": 58423, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7359982132911682, "best_so_far": 0.09763296693563461}
+{"call": 58424, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.185284972190857, "best_so_far": 0.09763296693563461}
+{"call": 58425, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3318735361099243, "best_so_far": 0.09763296693563461}
+{"call": 58426, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.31747740507125854, "best_so_far": 0.09763296693563461}
+{"call": 58427, "smiles": "O=C(c1cc(O)[nH+]c2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.7572574019432068, "best_so_far": 0.09763296693563461}
+{"call": 58428, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.38572967052459717, "best_so_far": 0.09763296693563461}
+{"call": 58429, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)cc2c1", "score": -0.6029503345489502, "best_so_far": 0.09763296693563461}
+{"call": 58430, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc(C)c1O", "score": -0.5707659721374512, "best_so_far": 0.09763296693563461}
+{"call": 58431, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)CCCO3)cn1", "score": -1.3456617593765259, "best_so_far": 0.09763296693563461}
+{"call": 58432, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2s1", "score": -0.7985416650772095, "best_so_far": 0.09763296693563461}
+{"call": 58433, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(F)cc2[nH]1", "score": -0.9628151059150696, "best_so_far": 0.09763296693563461}
+{"call": 58434, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(F)cc3)[nH]c2c1", "score": -1.2243808507919312, "best_so_far": 0.09763296693563461}
+{"call": 58435, "smiles": "Nc1cccnc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8163013458251953, "best_so_far": 0.09763296693563461}
+{"call": 58436, "smiles": "O=C(NC1CCOCC1)N1CCC(c2ccc(F)cc2F)CC1", "score": -0.9310475587844849, "best_so_far": 0.09763296693563461}
+{"call": 58437, "smiles": "Cc1cccnc1NC(=O)N1CCC(c2cccc(Br)c2)CC1", "score": -0.8192077279090881, "best_so_far": 0.09763296693563461}
+{"call": 58438, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@H](c2ccccc2)C1", "score": -1.039620280265808, "best_so_far": 0.09763296693563461}
+{"call": 58439, "smiles": "O=C(NCc1ccc(F)cc1)Nc1ccccc1", "score": -1.6596084833145142, "best_so_far": 0.09763296693563461}
+{"call": 58440, "smiles": "Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "score": -0.9249628186225891, "best_so_far": 0.09763296693563461}
+{"call": 58441, "smiles": "Cc1ccc(C(=O)NC(C(=O)O)c2ccccc2)cc1", "score": -1.5480958223342896, "best_so_far": 0.09763296693563461}
+{"call": 58442, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.0464833974838257, "best_so_far": 0.09763296693563461}
+{"call": 58443, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccncc1", "score": -0.9923954010009766, "best_so_far": 0.09763296693563461}
+{"call": 58444, "smiles": "[NH3+]C1(NC(=O)c2ccccc2)CCN(c2ccc(F)cc2)CC1", "score": -1.2717077732086182, "best_so_far": 0.09763296693563461}
+{"call": 58445, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1cccc(O)c1", "score": -1.4270849227905273, "best_so_far": 0.09763296693563461}
+{"call": 58446, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.920769214630127, "best_so_far": 0.09763296693563461}
+{"call": 58447, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846658945083618, "best_so_far": 0.09763296693563461}
+{"call": 58448, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1076834201812744, "best_so_far": 0.09763296693563461}
+{"call": 58449, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.30773690342903137, "best_so_far": 0.09763296693563461}
+{"call": 58450, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4917842447757721, "best_so_far": 0.09763296693563461}
+{"call": 58451, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1602977514266968, "best_so_far": 0.09763296693563461}
+{"call": 58452, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.258821725845337, "best_so_far": 0.09763296693563461}
+{"call": 58453, "smiles": "O=C(Nc1cccc(Cl)c1)[C@H]1CCN(c2ccccc2)C1=O", "score": -1.0859110355377197, "best_so_far": 0.09763296693563461}
+{"call": 58454, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.2588201761245728, "best_so_far": 0.09763296693563461}
+{"call": 58455, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.555366039276123, "best_so_far": 0.09763296693563461}
+{"call": 58456, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.5744244456291199, "best_so_far": 0.09763296693563461}
+{"call": 58457, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584747850894928, "best_so_far": 0.09763296693563461}
+{"call": 58458, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6305170655250549, "best_so_far": 0.09763296693563461}
+{"call": 58459, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.45787400007247925, "best_so_far": 0.09763296693563461}
+{"call": 58460, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4cccc(Br)c4)CC3)cc2n1", "score": -0.3312390446662903, "best_so_far": 0.09763296693563461}
+{"call": 58461, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.32452288269996643, "best_so_far": 0.09763296693563461}
+{"call": 58462, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2n1", "score": -0.48759251832962036, "best_so_far": 0.09763296693563461}
+{"call": 58463, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2c1", "score": -0.6656157970428467, "best_so_far": 0.09763296693563461}
+{"call": 58464, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)c1", "score": -0.6941814422607422, "best_so_far": 0.09763296693563461}
+{"call": 58465, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3cccc(Br)c3)CC2)c1", "score": -0.7659648060798645, "best_so_far": 0.09763296693563461}
+{"call": 58466, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4609135091304779, "best_so_far": 0.09763296693563461}
+{"call": 58467, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3918621242046356, "best_so_far": 0.09763296693563461}
+{"call": 58468, "smiles": "Nc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.38980019092559814, "best_so_far": 0.09763296693563461}
+{"call": 58469, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.46063438057899475, "best_so_far": 0.09763296693563461}
+{"call": 58470, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940497934818268, "best_so_far": 0.09763296693563461}
+{"call": 58471, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.38651344180107117, "best_so_far": 0.09763296693563461}
+{"call": 58472, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4ncc(C)nc4c3)CC2)c1", "score": -0.4941774010658264, "best_so_far": 0.09763296693563461}
+{"call": 58473, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.32256898283958435, "best_so_far": 0.09763296693563461}
+{"call": 58474, "smiles": "Nc1cnc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2c1", "score": -0.42113450169563293, "best_so_far": 0.09763296693563461}
+{"call": 58475, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2n1", "score": -0.4616638123989105, "best_so_far": 0.09763296693563461}
+{"call": 58476, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4ccc(C)nc4c3)CC2)c1", "score": -0.6019447445869446, "best_so_far": 0.09763296693563461}
+{"call": 58477, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.2937130630016327, "best_so_far": 0.09763296693563461}
+{"call": 58478, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc2n1", "score": -0.5282111763954163, "best_so_far": 0.09763296693563461}
+{"call": 58479, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.4805811047554016, "best_so_far": 0.09763296693563461}
+{"call": 58480, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39362743496894836, "best_so_far": 0.09763296693563461}
+{"call": 58481, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0796904563903809, "best_so_far": 0.09763296693563461}
+{"call": 58482, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1170079708099365, "best_so_far": 0.09763296693563461}
+{"call": 58483, "smiles": "Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc12", "score": -0.5707056522369385, "best_so_far": 0.09763296693563461}
+{"call": 58484, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.4037400484085083, "best_so_far": 0.09763296693563461}
+{"call": 58485, "smiles": "Cc1ccc2c(C(=O)N3CCN(c4cccc(F)c4)CC3)cccc2n1", "score": -0.48940035700798035, "best_so_far": 0.09763296693563461}
+{"call": 58486, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.46219104528427124, "best_so_far": 0.09763296693563461}
+{"call": 58487, "smiles": "Cc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1", "score": -0.8985813856124878, "best_so_far": 0.09763296693563461}
+{"call": 58488, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(C)c1", "score": -1.024762749671936, "best_so_far": 0.09763296693563461}
+{"call": 58489, "smiles": "Cc1ccc([NH3+])c(NC(=O)N2CCOC[C@@H]2c2ccccc2)c1", "score": -1.2187316417694092, "best_so_far": 0.09763296693563461}
+{"call": 58490, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2cccc(F)c2)CC1", "score": -0.9417536854743958, "best_so_far": 0.09763296693563461}
+{"call": 58491, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(I)cc1", "score": -1.03317129611969, "best_so_far": 0.09763296693563461}
+{"call": 58492, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8037060499191284, "best_so_far": 0.09763296693563461}
+{"call": 58493, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "score": -1.0705478191375732, "best_so_far": 0.09763296693563461}
+{"call": 58494, "smiles": "O=C1C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)CCN1", "score": -1.3578344583511353, "best_so_far": 0.09763296693563461}
+{"call": 58495, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -1.0955027341842651, "best_so_far": 0.09763296693563461}
+{"call": 58496, "smiles": "COc1ccc(CNC(=O)c2ccc(I)o2)cc1", "score": -1.482123851776123, "best_so_far": 0.09763296693563461}
+{"call": 58497, "smiles": "O=C(c1ccc(F)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -0.9372124075889587, "best_so_far": 0.09763296693563461}
+{"call": 58498, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2192233800888062, "best_so_far": 0.09763296693563461}
+{"call": 58499, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.1535042524337769, "best_so_far": 0.09763296693563461}
+{"call": 58500, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3Cl)cc2)CC1", "score": -0.8426621556282043, "best_so_far": 0.09763296693563461}
+{"call": 58501, "smiles": "Nc1cc(N2CCOCC2)c(NCc2ccccc2)cc1Cl", "score": -1.0508114099502563, "best_so_far": 0.09763296693563461}
+{"call": 58502, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -1.1101510524749756, "best_so_far": 0.09763296693563461}
+{"call": 58503, "smiles": "Cc1ccc2c(c1)CCN(C(=O)c1ccc(N3CCOCC3)c(F)c1)C2", "score": -0.5790796279907227, "best_so_far": 0.09763296693563461}
+{"call": 58504, "smiles": "O=C(NC[C@@H]1CCC[NH+]([C@@H]2CCCCO2)C1)c1ccccc1F", "score": -1.2523949146270752, "best_so_far": 0.09763296693563461}
+{"call": 58505, "smiles": "CN1CCC[NH+](CCNC(=O)c2ccc3ccccc3c2)CC1", "score": -1.2702102661132812, "best_so_far": 0.09763296693563461}
+{"call": 58506, "smiles": "CC1CCN(C(=O)CNC(=O)c2ccc(O)cc2)CC1", "score": -1.4608711004257202, "best_so_far": 0.09763296693563461}
+{"call": 58507, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(Br)cc3[nH]2)nc1", "score": -0.9989516139030457, "best_so_far": 0.09763296693563461}
+{"call": 58508, "smiles": "Clc1ccc(COc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1499656438827515, "best_so_far": 0.09763296693563461}
+{"call": 58509, "smiles": "Cn1ccc([C@@H]2OCC[C@@H]2NC(=O)c2ccc(Cl)cc2)n1", "score": -1.0773956775665283, "best_so_far": 0.09763296693563461}
+{"call": 58510, "smiles": "c1ccc(N2CCC(CNCC3CCCO3)C2)cc1", "score": -1.6459615230560303, "best_so_far": 0.09763296693563461}
+{"call": 58511, "smiles": "Cc1cc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)n[nH]1", "score": -1.0349879264831543, "best_so_far": 0.09763296693563461}
+{"call": 58512, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1ccc(Cl)cc1", "score": -0.8955466151237488, "best_so_far": 0.09763296693563461}
+{"call": 58513, "smiles": "C[C@H]1CCCN(C(=O)N2CC[NH+](Cc3ccccc3)C[C@@H]2C)C1", "score": -1.1470564603805542, "best_so_far": 0.09763296693563461}
+{"call": 58514, "smiles": "Cn1ccnc1-c1ccc(C(=O)Nc2ccc(Br)cc2F)cc1", "score": -0.6919966340065002, "best_so_far": 0.09763296693563461}
+{"call": 58515, "smiles": "O=C(COc1cccc(Cl)c1)Nc1nc2ccccc2s1", "score": -1.0864355564117432, "best_so_far": 0.09763296693563461}
+{"call": 58516, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCOCC2)cc1", "score": -0.9622132778167725, "best_so_far": 0.09763296693563461}
+{"call": 58517, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(Br)c3)cc2s1", "score": -0.7679051160812378, "best_so_far": 0.09763296693563461}
+{"call": 58518, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1236833333969116, "best_so_far": 0.09763296693563461}
+{"call": 58519, "smiles": "c1ccc(-c2noc(N3CC[NH+](CC4CCOCC4)CC3)n2)cc1", "score": -1.2754489183425903, "best_so_far": 0.09763296693563461}
+{"call": 58520, "smiles": "Nc1ccc(C(=O)N2CCN(CCN3CCOCC3)CC2)cc1", "score": -1.3424080610275269, "best_so_far": 0.09763296693563461}
+{"call": 58521, "smiles": "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.1493562459945679, "best_so_far": 0.09763296693563461}
+{"call": 58522, "smiles": "CC(C)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "score": -1.0602189302444458, "best_so_far": 0.09763296693563461}
+{"call": 58523, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1", "score": -1.2726716995239258, "best_so_far": 0.09763296693563461}
+{"call": 58524, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cn1", "score": -0.9443085789680481, "best_so_far": 0.09763296693563461}
+{"call": 58525, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9980405569076538, "best_so_far": 0.09763296693563461}
+{"call": 58526, "smiles": "CC(C)[NH+]1CCN(C(=O)[C@H]2CCCN(c3ccccc3)C2)CC1", "score": -1.1586434841156006, "best_so_far": 0.09763296693563461}
+{"call": 58527, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1869709491729736, "best_so_far": 0.09763296693563461}
+{"call": 58528, "smiles": "Nc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9180527925491333, "best_so_far": 0.09763296693563461}
+{"call": 58529, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.108406901359558, "best_so_far": 0.09763296693563461}
+{"call": 58530, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0706627368927002, "best_so_far": 0.09763296693563461}
+{"call": 58531, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccncc1)c1ccc(F)cc1Cl", "score": -0.7429531812667847, "best_so_far": 0.09763296693563461}
+{"call": 58532, "smiles": "Cc1cc(O)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -1.1380376815795898, "best_so_far": 0.09763296693563461}
+{"call": 58533, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCC(c2ccccc2)CC1", "score": -0.9444448351860046, "best_so_far": 0.09763296693563461}
+{"call": 58534, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2967064380645752, "best_so_far": 0.09763296693563461}
+{"call": 58535, "smiles": "Cc1ccc(C[C@H](O)CNC(=O)c2cc(C)oc2C)cc1", "score": -1.396257758140564, "best_so_far": 0.09763296693563461}
+{"call": 58536, "smiles": "C[C@H]1C[NH2+]CCN1c1ccc(NC(=O)c2ccc(O)cc2)cc1", "score": -1.1351398229599, "best_so_far": 0.09763296693563461}
+{"call": 58537, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9898394346237183, "best_so_far": 0.09763296693563461}
+{"call": 58538, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -1.0012712478637695, "best_so_far": 0.09763296693563461}
+{"call": 58539, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0016069412231445, "best_so_far": 0.09763296693563461}
+{"call": 58540, "smiles": "O=C(Nc1ccccc1N1CCOC1=O)c1ccc(F)cc1", "score": -1.1949446201324463, "best_so_far": 0.09763296693563461}
+{"call": 58541, "smiles": "C[C@@]1(O)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.1695818901062012, "best_so_far": 0.09763296693563461}
+{"call": 58542, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(O)cc2)C1)c1ccccc1F", "score": -1.1738711595535278, "best_so_far": 0.09763296693563461}
+{"call": 58543, "smiles": "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "score": -1.6180044412612915, "best_so_far": 0.09763296693563461}
+{"call": 58544, "smiles": "C[C@@H](CC(=O)NCc1ccc(O)cc1)c1ccc(F)cc1", "score": -1.4190592765808105, "best_so_far": 0.09763296693563461}
+{"call": 58545, "smiles": "Cc1ccc(C[NH2+][C@@H]2CCO[C@@H](c3ccc(Br)cc3)C2)cn1", "score": -1.2787967920303345, "best_so_far": 0.09763296693563461}
+{"call": 58546, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.284424066543579, "best_so_far": 0.09763296693563461}
+{"call": 58547, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.5719494819641113, "best_so_far": 0.09763296693563461}
+{"call": 58548, "smiles": "CC(C)[NH+]1CCC[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C1", "score": -1.074757695198059, "best_so_far": 0.09763296693563461}
+{"call": 58549, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.5041131973266602, "best_so_far": 0.09763296693563461}
+{"call": 58550, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)N1CCC[C@H]1c1ccccc1", "score": -1.368330478668213, "best_so_far": 0.09763296693563461}
+{"call": 58551, "smiles": "Nc1cccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2F)c1", "score": -0.9031801819801331, "best_so_far": 0.09763296693563461}
+{"call": 58552, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccc(F)cc2)cc1", "score": -1.068364143371582, "best_so_far": 0.09763296693563461}
+{"call": 58553, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(F)n1", "score": -0.8621229529380798, "best_so_far": 0.09763296693563461}
+{"call": 58554, "smiles": "NC(=O)CCCNC(=O)[C@@H]1CCCCN1c1ccccc1Cl", "score": -1.0492697954177856, "best_so_far": 0.09763296693563461}
+{"call": 58555, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(Cl)c1", "score": -1.0780348777770996, "best_so_far": 0.09763296693563461}
+{"call": 58556, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.38154935836792, "best_so_far": 0.09763296693563461}
+{"call": 58557, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.104404330253601, "best_so_far": 0.09763296693563461}
+{"call": 58558, "smiles": "O=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8118129968643188, "best_so_far": 0.09763296693563461}
+{"call": 58559, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2766822576522827, "best_so_far": 0.09763296693563461}
+{"call": 58560, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.160740852355957, "best_so_far": 0.09763296693563461}
+{"call": 58561, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0706607103347778, "best_so_far": 0.09763296693563461}
+{"call": 58562, "smiles": "Nc1ccc(-c2ccc(NC(=O)c3ccccc3O)cc2)cc1", "score": -1.1453771591186523, "best_so_far": 0.09763296693563461}
+{"call": 58563, "smiles": "Cc1ccc(F)cc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.1468539237976074, "best_so_far": 0.09763296693563461}
+{"call": 58564, "smiles": "O=C(Nc1ccc(O)cc1F)N1CCC(c2ccccc2)CC1", "score": -1.0722535848617554, "best_so_far": 0.09763296693563461}
+{"call": 58565, "smiles": "Cc1ccccc1C(=O)N1CCC(Nc2ccc(Cl)cc2)CC1", "score": -0.9849104881286621, "best_so_far": 0.09763296693563461}
+{"call": 58566, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -0.9542313814163208, "best_so_far": 0.09763296693563461}
+{"call": 58567, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(Cl)cc2)cc1", "score": -1.457903504371643, "best_so_far": 0.09763296693563461}
+{"call": 58568, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.4356582164764404, "best_so_far": 0.09763296693563461}
+{"call": 58569, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCO[C@]2(CCSC2)C1", "score": -1.4749231338500977, "best_so_far": 0.09763296693563461}
+{"call": 58570, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9924415946006775, "best_so_far": 0.09763296693563461}
+{"call": 58571, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)no1", "score": -0.8750405311584473, "best_so_far": 0.09763296693563461}
+{"call": 58572, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)co1", "score": -1.0393751859664917, "best_so_far": 0.09763296693563461}
+{"call": 58573, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0520528554916382, "best_so_far": 0.09763296693563461}
+{"call": 58574, "smiles": "Cc1ccc([C@H]2C[C@H](NC(=O)c3ccc(C)nn3)C2)cc1", "score": -1.0130962133407593, "best_so_far": 0.09763296693563461}
+{"call": 58575, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.031396508216858, "best_so_far": 0.09763296693563461}
+{"call": 58576, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "score": -1.30194890499115, "best_so_far": 0.09763296693563461}
+{"call": 58577, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9941563606262207, "best_so_far": 0.09763296693563461}
+{"call": 58578, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(I)cc1", "score": -1.3877959251403809, "best_so_far": 0.09763296693563461}
+{"call": 58579, "smiles": "O=C(Nc1cc(O)ccc1Cl)c1ccc(-c2ccccc2)cc1", "score": -1.0536000728607178, "best_so_far": 0.09763296693563461}
+{"call": 58580, "smiles": "O=C(Nc1c[nH]c2ccccc12)[C@@H]1CCN(c2ccccc2)C1", "score": -1.1481108665466309, "best_so_far": 0.09763296693563461}
+{"call": 58581, "smiles": "Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1", "score": -1.288288950920105, "best_so_far": 0.09763296693563461}
+{"call": 58582, "smiles": "Cc1cnc(NC(=O)c2cccc(-c3ccccc3)n2)c(Br)c1", "score": -0.7718396782875061, "best_so_far": 0.09763296693563461}
+{"call": 58583, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1cccc(-c2ccccc2)n1", "score": -1.010133147239685, "best_so_far": 0.09763296693563461}
+{"call": 58584, "smiles": "O=C(Nc1cc(Br)ccc1Cl)c1cccc(-c2ccccc2)n1", "score": -0.7603845596313477, "best_so_far": 0.09763296693563461}
+{"call": 58585, "smiles": "O=C(NC1CC12CCC2)c1cccc(-c2ccccc2)n1", "score": -1.3057022094726562, "best_so_far": 0.09763296693563461}
+{"call": 58586, "smiles": "O=C(Nc1ccc(Br)cc1F)c1cccc(-c2ccccc2)n1", "score": -0.8230889439582825, "best_so_far": 0.09763296693563461}
+{"call": 58587, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1362015008926392, "best_so_far": 0.09763296693563461}
+{"call": 58588, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1683083772659302, "best_so_far": 0.09763296693563461}
+{"call": 58589, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCN(c2ccccc2)CC1", "score": -1.074090838432312, "best_so_far": 0.09763296693563461}
+{"call": 58590, "smiles": "[NH3+]c1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0516395568847656, "best_so_far": 0.09763296693563461}
+{"call": 58591, "smiles": "Cc1cc(N)ccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -1.1154181957244873, "best_so_far": 0.09763296693563461}
+{"call": 58592, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(C)n1", "score": -0.9038405418395996, "best_so_far": 0.09763296693563461}
+{"call": 58593, "smiles": "Cc1cc(Br)ccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1", "score": -0.8917884230613708, "best_so_far": 0.09763296693563461}
+{"call": 58594, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c(C)n1", "score": -0.8973817229270935, "best_so_far": 0.09763296693563461}
+{"call": 58595, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0480402708053589, "best_so_far": 0.09763296693563461}
+{"call": 58596, "smiles": "Cn1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1", "score": -0.8840267658233643, "best_so_far": 0.09763296693563461}
+{"call": 58597, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.0590285062789917, "best_so_far": 0.09763296693563461}
+{"call": 58598, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -1.0324134826660156, "best_so_far": 0.09763296693563461}
+{"call": 58599, "smiles": "Nc1cccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c1F", "score": -0.9026730060577393, "best_so_far": 0.09763296693563461}
+{"call": 58600, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1F)c1cccc(Cl)c1", "score": -0.9399909377098083, "best_so_far": 0.09763296693563461}
+{"call": 58601, "smiles": "Cc1c(F)cccc1C(=O)N[C@H]1CCCC[C@H]1c1ccccc1", "score": -0.8956299424171448, "best_so_far": 0.09763296693563461}
+{"call": 58602, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccccc1F)c1cccc(F)c1", "score": -0.8766483068466187, "best_so_far": 0.09763296693563461}
+{"call": 58603, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0296547412872314, "best_so_far": 0.09763296693563461}
+{"call": 58604, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC(c2ccccc2)CC1", "score": -0.8870984315872192, "best_so_far": 0.09763296693563461}
+{"call": 58605, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCC(c2ccccc2)CC1", "score": -0.8231680393218994, "best_so_far": 0.09763296693563461}
+{"call": 58606, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cc(F)ccc1F", "score": -0.9592791199684143, "best_so_far": 0.09763296693563461}
+{"call": 58607, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8925521969795227, "best_so_far": 0.09763296693563461}
+{"call": 58608, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "score": -0.9672375321388245, "best_so_far": 0.09763296693563461}
+{"call": 58609, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0222135782241821, "best_so_far": 0.09763296693563461}
+{"call": 58610, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8980766534805298, "best_so_far": 0.09763296693563461}
+{"call": 58611, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.172824740409851, "best_so_far": 0.09763296693563461}
+{"call": 58612, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.0948313474655151, "best_so_far": 0.09763296693563461}
+{"call": 58613, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.1147541999816895, "best_so_far": 0.09763296693563461}
+{"call": 58614, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.184844732284546, "best_so_far": 0.09763296693563461}
+{"call": 58615, "smiles": "COc1ccc(C2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.2896747589111328, "best_so_far": 0.09763296693563461}
+{"call": 58616, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "score": -1.4435609579086304, "best_so_far": 0.09763296693563461}
+{"call": 58617, "smiles": "[NH3+][C@H]1CCC[C@@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "score": -1.1409640312194824, "best_so_far": 0.09763296693563461}
+{"call": 58618, "smiles": "O=C1CN(C(=O)c2ccccc2)CCN1Cc1ccccc1", "score": -1.4857367277145386, "best_so_far": 0.09763296693563461}
+{"call": 58619, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -1.0219193696975708, "best_so_far": 0.09763296693563461}
+{"call": 58620, "smiles": "O=C(Nc1ccc(Cl)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9122663736343384, "best_so_far": 0.09763296693563461}
+{"call": 58621, "smiles": "Cc1ccc(C(=O)N2CC[C@H]2C(O)=NS(=O)(=O)c2ccc(F)cc2)cc1", "score": -0.9299377799034119, "best_so_far": 0.09763296693563461}
+{"call": 58622, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9641356468200684, "best_so_far": 0.09763296693563461}
+{"call": 58623, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1334840059280396, "best_so_far": 0.09763296693563461}
+{"call": 58624, "smiles": "CC(C)c1ccc(NC(=O)N2CCOC3(CCC3)C2)cc1", "score": -1.5169659852981567, "best_so_far": 0.09763296693563461}
+{"call": 58625, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0435870885849, "best_so_far": 0.09763296693563461}
+{"call": 58626, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.1470290422439575, "best_so_far": 0.09763296693563461}
+{"call": 58627, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6060391664505005, "best_so_far": 0.09763296693563461}
+{"call": 58628, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(Cl)c1", "score": -1.0296177864074707, "best_so_far": 0.09763296693563461}
+{"call": 58629, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2n1", "score": -0.3381604850292206, "best_so_far": 0.09763296693563461}
+{"call": 58630, "smiles": "O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)cc1F", "score": -0.9423670768737793, "best_so_far": 0.09763296693563461}
+{"call": 58631, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9504842758178711, "best_so_far": 0.09763296693563461}
+{"call": 58632, "smiles": "c1ccc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "score": -1.049980640411377, "best_so_far": 0.09763296693563461}
+{"call": 58633, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.993873655796051, "best_so_far": 0.09763296693563461}
+{"call": 58634, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)[C@H](C)C2)cc1", "score": -1.4614334106445312, "best_so_far": 0.09763296693563461}
+{"call": 58635, "smiles": "O=C(C(O)=Nc1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1", "score": -1.0725723505020142, "best_so_far": 0.09763296693563461}
+{"call": 58636, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.052034854888916, "best_so_far": 0.09763296693563461}
+{"call": 58637, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2331573963165283, "best_so_far": 0.09763296693563461}
+{"call": 58638, "smiles": "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Br)cc1", "score": -0.9802497029304504, "best_so_far": 0.09763296693563461}
+{"call": 58639, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8511888384819031, "best_so_far": 0.09763296693563461}
+{"call": 58640, "smiles": "C=CCNCc1ccc(S(=O)(=O)N2CCCCC2)c(F)c1", "score": -1.374589204788208, "best_so_far": 0.09763296693563461}
+{"call": 58641, "smiles": "O=C(c1cccc(F)c1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.1945366859436035, "best_so_far": 0.09763296693563461}
+{"call": 58642, "smiles": "N#CCCOc1ccc(C(=O)NC2CCCC2)cc1", "score": -1.629785180091858, "best_so_far": 0.09763296693563461}
+{"call": 58643, "smiles": "O=C(O)c1ccc(CNCC2CCCCC2)cc1", "score": -1.6255170106887817, "best_so_far": 0.09763296693563461}
+{"call": 58644, "smiles": "O=C(NC1CCN(c2ccc(O)cc2)CC1)c1ccccc1Cl", "score": -1.0085787773132324, "best_so_far": 0.09763296693563461}
+{"call": 58645, "smiles": "Nc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.1599748134613037, "best_so_far": 0.09763296693563461}
+{"call": 58646, "smiles": "CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1", "score": -1.0912729501724243, "best_so_far": 0.09763296693563461}
+{"call": 58647, "smiles": "CCN1CC[NH+](C2CCN(C(=O)c3ccc(C)cc3)CC2)CC1", "score": -1.0736217498779297, "best_so_far": 0.09763296693563461}
+{"call": 58648, "smiles": "COC1CCN(C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1", "score": -1.0422165393829346, "best_so_far": 0.09763296693563461}
+{"call": 58649, "smiles": "Cc1ccc(C(=O)N2CCC(n3c(=O)oc4ccccc43)CC2)cc1", "score": -0.8180705308914185, "best_so_far": 0.09763296693563461}
+{"call": 58650, "smiles": "COC1CCN(C(=O)C2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9416642785072327, "best_so_far": 0.09763296693563461}
+{"call": 58651, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.477463960647583, "best_so_far": 0.09763296693563461}
+{"call": 58652, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.2499463558197021, "best_so_far": 0.09763296693563461}
+{"call": 58653, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(F)c3ccccc23)CC1", "score": -0.4473896622657776, "best_so_far": 0.09763296693563461}
+{"call": 58654, "smiles": "O=C(N1CCN(c2cccc(F)c2)CC1)N1CCCC2(CCOCC2)C1", "score": -1.008158564567566, "best_so_far": 0.09763296693563461}
+{"call": 58655, "smiles": "O=C(Nc1nnc(-c2ccc(F)c(Cl)c2)o1)c1ccco1", "score": -0.9690443873405457, "best_so_far": 0.09763296693563461}
+{"call": 58656, "smiles": "Cc1ccc(N)cc1NC(=O)[C@H]1CCCCN1c1ccccc1", "score": -1.1357978582382202, "best_so_far": 0.09763296693563461}
+{"call": 58657, "smiles": "Cc1ccc(Br)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.0095653533935547, "best_so_far": 0.09763296693563461}
+{"call": 58658, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(F)cc1", "score": -1.0109302997589111, "best_so_far": 0.09763296693563461}
+{"call": 58659, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565104484558105, "best_so_far": 0.09763296693563461}
+{"call": 58660, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(N)cc2)CC1", "score": -1.0857563018798828, "best_so_far": 0.09763296693563461}
+{"call": 58661, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)[C@@H]1CCCC[C@H]1F", "score": -0.916009247303009, "best_so_far": 0.09763296693563461}
+{"call": 58662, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Br)cc2)CC1", "score": -1.0132579803466797, "best_so_far": 0.09763296693563461}
+{"call": 58663, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1", "score": -1.0311721563339233, "best_so_far": 0.09763296693563461}
+{"call": 58664, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1S", "score": -0.9108068943023682, "best_so_far": 0.09763296693563461}
+{"call": 58665, "smiles": "Cc1ccc(C(=O)N2C[C@@H](C)N(c3cccc(F)c3)[C@@H](C)C2)cc1", "score": -0.7837080955505371, "best_so_far": 0.09763296693563461}
+{"call": 58666, "smiles": "Cc1ccc2cc(C(=O)N3CCOC[C@@H]3c3ccc(F)cc3)ccc2n1", "score": -0.7138239741325378, "best_so_far": 0.09763296693563461}
+{"call": 58667, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "score": -1.1039944887161255, "best_so_far": 0.09763296693563461}
+{"call": 58668, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(Cl)c1", "score": -1.0773481130599976, "best_so_far": 0.09763296693563461}
+{"call": 58669, "smiles": "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -0.9107434749603271, "best_so_far": 0.09763296693563461}
+{"call": 58670, "smiles": "Cc1cc(O)ccc1N1CCC(C(=O)Nc2ccccc2)CC1", "score": -1.151785969734192, "best_so_far": 0.09763296693563461}
+{"call": 58671, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2Br)CC1", "score": -0.9923315048217773, "best_so_far": 0.09763296693563461}
+{"call": 58672, "smiles": "Nc1ccccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0994511842727661, "best_so_far": 0.09763296693563461}
+{"call": 58673, "smiles": "O=C(CCCF)NC1CCN(C(=O)Cc2ccccc2)CC1", "score": -1.5133274793624878, "best_so_far": 0.09763296693563461}
+{"call": 58674, "smiles": "Cc1ccccc1CC1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.9533040523529053, "best_so_far": 0.09763296693563461}
+{"call": 58675, "smiles": "O=C(N[C@@H]1CCO[C@H](c2cccc(O)c2)C1)c1ccccc1F", "score": -1.1702357530593872, "best_so_far": 0.09763296693563461}
+{"call": 58676, "smiles": "Cc1ccc2nc(CNC(=O)c3ccc(Br)cc3)[nH]c2c1", "score": -0.8436179161071777, "best_so_far": 0.09763296693563461}
+{"call": 58677, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "score": -0.9852796196937561, "best_so_far": 0.09763296693563461}
+{"call": 58678, "smiles": "O=C(Nc1cccc(N2CCCCC2)c1)c1cc(Cl)ncc1Cl", "score": -0.6843252182006836, "best_so_far": 0.09763296693563461}
+{"call": 58679, "smiles": "COc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc1", "score": -1.088159441947937, "best_so_far": 0.09763296693563461}
+{"call": 58680, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8689651489257812, "best_so_far": 0.09763296693563461}
+{"call": 58681, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1", "score": -0.9372409582138062, "best_so_far": 0.09763296693563461}
+{"call": 58682, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -1.0585256814956665, "best_so_far": 0.09763296693563461}
+{"call": 58683, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5142243504524231, "best_so_far": 0.09763296693563461}
+{"call": 58684, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.112945318222046, "best_so_far": 0.09763296693563461}
+{"call": 58685, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5470154285430908, "best_so_far": 0.09763296693563461}
+{"call": 58686, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0125315189361572, "best_so_far": 0.09763296693563461}
+{"call": 58687, "smiles": "Cc1ccc(C(=O)Nc2cccc(N3CCCCC3)c2)c(N)c1", "score": -1.053755283355713, "best_so_far": 0.09763296693563461}
+{"call": 58688, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1cccc(N2CCCCC2)c1", "score": -0.9501016139984131, "best_so_far": 0.09763296693563461}
+{"call": 58689, "smiles": "Cc1cccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2O)c1", "score": -1.0799843072891235, "best_so_far": 0.09763296693563461}
+{"call": 58690, "smiles": "Cc1cc(F)ccc1C(=O)Nc1cccc(N2CCCCC2)c1", "score": -1.0295242071151733, "best_so_far": 0.09763296693563461}
+{"call": 58691, "smiles": "Cc1ccc([C@@H]2COCCN2C(=O)c2cc(C)c(F)cc2F)cc1", "score": -0.6948607563972473, "best_so_far": 0.09763296693563461}
+{"call": 58692, "smiles": "Cc1sc(=O)n(-c2ccc(F)cc2)c1C(=O)N1CCCC(C)C1", "score": -0.5352264046669006, "best_so_far": 0.09763296693563461}
+{"call": 58693, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCOC[C@@H]1c1ccc(F)cc1", "score": -0.8583053946495056, "best_so_far": 0.09763296693563461}
+{"call": 58694, "smiles": "COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)cc1", "score": -1.0503511428833008, "best_so_far": 0.09763296693563461}
+{"call": 58695, "smiles": "O=C(CN1CCN(C(=O)c2ccc(F)cc2)CC1)c1cccc(F)c1", "score": -0.9952157735824585, "best_so_far": 0.09763296693563461}
+{"call": 58696, "smiles": "Cc1cccc(S(=O)(=O)N=C(O)C2CCN2C(=O)c2ccc(F)cc2)c1", "score": -0.837224543094635, "best_so_far": 0.09763296693563461}
+{"call": 58697, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC2CN(c3cccc(F)c3)CCC2C1", "score": -0.4695081114768982, "best_so_far": 0.09763296693563461}
+{"call": 58698, "smiles": "Cc1ccc(C(=O)N2CCc3nc(-c4cccc(F)c4)ncc3C2)cc1", "score": -0.39297932386398315, "best_so_far": 0.09763296693563461}
+{"call": 58699, "smiles": "CN(c1ccccc1)C1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.1776797771453857, "best_so_far": 0.09763296693563461}
+{"call": 58700, "smiles": "O=C(c1ccccc1)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1", "score": -1.062073826789856, "best_so_far": 0.09763296693563461}
+{"call": 58701, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(Cc2ccccc2)CC1", "score": -0.9920381307601929, "best_so_far": 0.09763296693563461}
+{"call": 58702, "smiles": "O=C(c1ccc(F)cc1O)N1CCC(Cc2ccccc2)CC1", "score": -1.2232052087783813, "best_so_far": 0.09763296693563461}
+{"call": 58703, "smiles": "Cc1ccc(C(=O)NCc2ccc3nc(C)oc3c2)cc1", "score": -1.1587408781051636, "best_so_far": 0.09763296693563461}
+{"call": 58704, "smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cn1", "score": -1.4068589210510254, "best_so_far": 0.09763296693563461}
+{"call": 58705, "smiles": "Cc1nc2ccc(CNC(=O)c3ccc(F)cc3)cc2s1", "score": -0.9606057405471802, "best_so_far": 0.09763296693563461}
+{"call": 58706, "smiles": "CCCc1ccc(C(=O)Nc2ccc3ccc(F)cc3n2)cc1", "score": -0.9847689270973206, "best_so_far": 0.09763296693563461}
+{"call": 58707, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2401384115219116, "best_so_far": 0.09763296693563461}
+{"call": 58708, "smiles": "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "score": -1.0328997373580933, "best_so_far": 0.09763296693563461}
+{"call": 58709, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(O)c1", "score": -1.1274669170379639, "best_so_far": 0.09763296693563461}
+{"call": 58710, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1", "score": -1.1378051042556763, "best_so_far": 0.09763296693563461}
+{"call": 58711, "smiles": "CC1(C)CN(C(=O)c2ccc(Cl)cc2)CC[C@H]1c1cccc(F)c1", "score": -0.669487476348877, "best_so_far": 0.09763296693563461}
+{"call": 58712, "smiles": "O=C(c1ccc(Cl)cc1)N1CCc2ncc(-c3cccc(F)c3)nc2C1", "score": -0.20644855499267578, "best_so_far": 0.09763296693563461}
+{"call": 58713, "smiles": "Cc1ccc(C(=O)N2CC(=O)[C@](C)(c3cccc(F)c3)C2)cc1", "score": -1.0507005453109741, "best_so_far": 0.09763296693563461}
+{"call": 58714, "smiles": "O=C(c1ccc(F)cc1)N1CCCC1C(O)=NCc1cccc(F)c1", "score": -0.9644203186035156, "best_so_far": 0.09763296693563461}
+{"call": 58715, "smiles": "CC1(C)CN(C(=O)c2ccc(F)cc2)CCN1c1cccc(Cl)c1", "score": -0.6930109262466431, "best_so_far": 0.09763296693563461}
+{"call": 58716, "smiles": "O=C(c1ccc(F)cc1)N1CC[C@@H]([C@@H]2C[C@H]2c2cccc(F)c2)C1", "score": -0.8173482418060303, "best_so_far": 0.09763296693563461}
+{"call": 58717, "smiles": "Cc1cccc(N2CC[C@@]23CCN(C(=O)c2ccc(Cl)cc2)C3)c1", "score": -0.9639392495155334, "best_so_far": 0.09763296693563461}
+{"call": 58718, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CCN=C2O)c1", "score": -0.7656921744346619, "best_so_far": 0.09763296693563461}
+{"call": 58719, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5241334438323975, "best_so_far": 0.09763296693563461}
+{"call": 58720, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8256096243858337, "best_so_far": 0.09763296693563461}
+{"call": 58721, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.28211474418640137, "best_so_far": 0.09763296693563461}
+{"call": 58722, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6631063222885132, "best_so_far": 0.09763296693563461}
+{"call": 58723, "smiles": "Cc1ccc(-c2nc3ccccc3cc2C(=O)N2CCOC(C)C2)cc1", "score": -0.706286609172821, "best_so_far": 0.09763296693563461}
+{"call": 58724, "smiles": "Cc1ccc(-n2c(C(=O)N3CCCC(C)C3)c(C)sc2=O)cc1", "score": -0.6149740219116211, "best_so_far": 0.09763296693563461}
+{"call": 58725, "smiles": "CC1CCCN(C(=O)c2cn(C)c(=O)n2-c2ccc(Cl)cc2)C1", "score": -0.6165667772293091, "best_so_far": 0.09763296693563461}
+{"call": 58726, "smiles": "Cc1[nH]c(=O)n(-c2ccc(F)cc2)c1C(=O)N1CCCC(C)C1", "score": -0.687535285949707, "best_so_far": 0.09763296693563461}
+{"call": 58727, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5412130355834961, "best_so_far": 0.09763296693563461}
+{"call": 58728, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ncccc12", "score": -0.3359891176223755, "best_so_far": 0.09763296693563461}
+{"call": 58729, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.456969678401947, "best_so_far": 0.09763296693563461}
+{"call": 58730, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.5322094559669495, "best_so_far": 0.09763296693563461}
+{"call": 58731, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCOC[C@H]1c1ccc(F)cc1", "score": -0.5344145894050598, "best_so_far": 0.09763296693563461}
+{"call": 58732, "smiles": "O=C(c1c(F)cc(F)cc1F)N1CCOC[C@H]1c1ccc(F)cc1", "score": -0.40895405411720276, "best_so_far": 0.09763296693563461}
+{"call": 58733, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.421796977519989, "best_so_far": 0.09763296693563461}
+{"call": 58734, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCOC[C@@H]1c1ccc(F)cc1", "score": -0.44872990250587463, "best_so_far": 0.09763296693563461}
+{"call": 58735, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC1C(O)=NS(=O)(=O)c1cccc(Cl)c1", "score": -0.7300773859024048, "best_so_far": 0.09763296693563461}
+{"call": 58736, "smiles": "Cc1ccc(C(=O)N2CCC2C(O)=NS(=O)(=O)c2cccc(F)c2)cc1", "score": -0.8224071264266968, "best_so_far": 0.09763296693563461}
+{"call": 58737, "smiles": "O=C(c1ccc(F)cc1)N1CCC1C(O)=NS(=O)(=O)c1cccc(Cl)c1", "score": -0.7107681035995483, "best_so_far": 0.09763296693563461}
+{"call": 58738, "smiles": "Cc1cccc(S(=O)(=O)N=C(O)C2CCN2C(=O)c2ccc(F)cc2)c1", "score": -0.8347878456115723, "best_so_far": 0.09763296693563461}
+{"call": 58739, "smiles": "Cc1ccc2nc(C(=O)N3CCOC[C@@H]3c3ccc(F)cc3)ccc2c1", "score": -0.7093297243118286, "best_so_far": 0.09763296693563461}
+{"call": 58740, "smiles": "O=C(c1ccc(Br)c2cccnc12)N1CCOC[C@H]1c1ccc(F)cc1", "score": -0.4010973274707794, "best_so_far": 0.09763296693563461}
+{"call": 58741, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCOC[C@@H]1c1ccc(F)cc1", "score": -0.522004246711731, "best_so_far": 0.09763296693563461}
+{"call": 58742, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCOC[C@H]1c1ccc(F)cc1", "score": -0.5540332794189453, "best_so_far": 0.09763296693563461}
+{"call": 58743, "smiles": "O=C(Nc1ccc(-c2cccc(O)c2)cc1)c1ccccc1O", "score": -1.2183561325073242, "best_so_far": 0.09763296693563461}
+{"call": 58744, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9496976137161255, "best_so_far": 0.09763296693563461}
+{"call": 58745, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3C)C2)cn1", "score": -1.0948971509933472, "best_so_far": 0.09763296693563461}
+{"call": 58746, "smiles": "O=C(NCC1CCCCC1)Nc1cccc(Br)c1", "score": -1.5386652946472168, "best_so_far": 0.09763296693563461}
+{"call": 58747, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.5081348419189453, "best_so_far": 0.09763296693563461}
+{"call": 58748, "smiles": "Cc1ccc(-n2nc(C)cc2NC(=O)c2ccco2)cc1", "score": -1.217624545097351, "best_so_far": 0.09763296693563461}
+{"call": 58749, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0241029262542725, "best_so_far": 0.09763296693563461}
+{"call": 58750, "smiles": "O=C([C@H]1CCCC2(CCCO2)CC1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9815893769264221, "best_so_far": 0.09763296693563461}
+{"call": 58751, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2o1", "score": -1.1253105401992798, "best_so_far": 0.09763296693563461}
+{"call": 58752, "smiles": "O=C(N[C@@H]1CCO[C@@H]([C@H]2CCCCO2)C1)c1ccc(F)cc1Cl", "score": -1.110929012298584, "best_so_far": 0.09763296693563461}
+{"call": 58753, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.341653823852539, "best_so_far": 0.09763296693563461}
+{"call": 58754, "smiles": "Cc1ccc(O)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2207059860229492, "best_so_far": 0.09763296693563461}
+{"call": 58755, "smiles": "CC(OCc1ccccc1)C(C)(C)C(=O)N1CCCCC1", "score": -1.5511153936386108, "best_so_far": 0.09763296693563461}
+{"call": 58756, "smiles": "O=C(NC1CCCC1)N1CCN(c2ccc3ncsc3c2)CC1", "score": -0.9111435413360596, "best_so_far": 0.09763296693563461}
+{"call": 58757, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1cc2cnccc2o1", "score": -0.8942033052444458, "best_so_far": 0.09763296693563461}
+{"call": 58758, "smiles": "CCc1ccc(NC(=O)C[NH+]2CCc3cc(O)ccc3C2)cc1", "score": -1.127428650856018, "best_so_far": 0.09763296693563461}
+{"call": 58759, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903799653053284, "best_so_far": 0.09763296693563461}
+{"call": 58760, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)n1", "score": -0.9290289878845215, "best_so_far": 0.09763296693563461}
+{"call": 58761, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.937322199344635, "best_so_far": 0.09763296693563461}
+{"call": 58762, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(F)c(Br)c2)CC1", "score": -0.9441962242126465, "best_so_far": 0.09763296693563461}
+{"call": 58763, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.160464882850647, "best_so_far": 0.09763296693563461}
+{"call": 58764, "smiles": "C[C@H]1COCCN1C(=O)N[C@@H]1CCCO[C@H]1c1ccc(F)cc1", "score": -1.1808314323425293, "best_so_far": 0.09763296693563461}
+{"call": 58765, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(O)cc2)CC1", "score": -1.4023934602737427, "best_so_far": 0.09763296693563461}
+{"call": 58766, "smiles": "CCC[NH+]1CCC(NC(=O)N2CC[NH+](CC)CC2)CC1", "score": -1.5405735969543457, "best_so_far": 0.09763296693563461}
+{"call": 58767, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2cccc(F)c2)CC1", "score": -0.9237161874771118, "best_so_far": 0.09763296693563461}
+{"call": 58768, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.956604540348053, "best_so_far": 0.09763296693563461}
+{"call": 58769, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0735949277877808, "best_so_far": 0.09763296693563461}
+{"call": 58770, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccn2n1", "score": -0.8807376623153687, "best_so_far": 0.09763296693563461}
+{"call": 58771, "smiles": "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(F)cc2o1", "score": -1.1507573127746582, "best_so_far": 0.09763296693563461}
+{"call": 58772, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.106635570526123, "best_so_far": 0.09763296693563461}
+{"call": 58773, "smiles": "c1ccc(C[NH+]2CCN(c3nnc(-c4ccccc4)s3)CC2)cc1", "score": -1.0635231733322144, "best_so_far": 0.09763296693563461}
+{"call": 58774, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cn1", "score": -0.9973969459533691, "best_so_far": 0.09763296693563461}
+{"call": 58775, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "score": -0.9357561469078064, "best_so_far": 0.09763296693563461}
+{"call": 58776, "smiles": "O=C(CCN1CCOC1=O)Nc1ccc(-c2nn[n-]n2)cc1", "score": -1.237471580505371, "best_so_far": 0.09763296693563461}
+{"call": 58777, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2ccccn12", "score": -0.8439915776252747, "best_so_far": 0.09763296693563461}
+{"call": 58778, "smiles": "N#Cc1ccc(C(=O)Nc2ccc(-c3cn[nH]n3)cc2)cc1", "score": -1.1775121688842773, "best_so_far": 0.09763296693563461}
+{"call": 58779, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1757383346557617, "best_so_far": 0.09763296693563461}
+{"call": 58780, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CCC(c2ccccc2)CC1", "score": -0.8292749524116516, "best_so_far": 0.09763296693563461}
+{"call": 58781, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.9834340810775757, "best_so_far": 0.09763296693563461}
+{"call": 58782, "smiles": "O=C(Nc1cccc(Br)c1)N1CCC(c2ccccc2Cl)CC1", "score": -0.8161684274673462, "best_so_far": 0.09763296693563461}
+{"call": 58783, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1Br", "score": -0.7991909980773926, "best_so_far": 0.09763296693563461}
+{"call": 58784, "smiles": "CC(C)(C)NC(=O)Nc1ccc2c(c1)CC(=O)N2", "score": -1.4927616119384766, "best_so_far": 0.09763296693563461}
+{"call": 58785, "smiles": "Nc1ccccc1N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -1.0191935300827026, "best_so_far": 0.09763296693563461}
+{"call": 58786, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cn3)cc2[nH]1", "score": -0.9122275114059448, "best_so_far": 0.09763296693563461}
+{"call": 58787, "smiles": "Cc1ccc(C(=O)NCc2cc3cnccc3[nH]2)cc1I", "score": -0.8509327173233032, "best_so_far": 0.09763296693563461}
+{"call": 58788, "smiles": "C[C@@]1(O)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.1745655536651611, "best_so_far": 0.09763296693563461}
+{"call": 58789, "smiles": "N#Cc1ccc(NC(=O)c2ccc(-c3ccccc3)o2)cc1", "score": -1.4549596309661865, "best_so_far": 0.09763296693563461}
+{"call": 58790, "smiles": "O=C(NCCCc1ccc(F)cc1Cl)c1cc2ccccc2s1", "score": -0.7459659576416016, "best_so_far": 0.09763296693563461}
+{"call": 58791, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -1.0656192302703857, "best_so_far": 0.09763296693563461}
+{"call": 58792, "smiles": "Cc1cccnc1C(=O)N[C@H]1CCCN(c2cccc(F)c2)C1", "score": -1.0234034061431885, "best_so_far": 0.09763296693563461}
+{"call": 58793, "smiles": "Cc1cccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)c1", "score": -0.9009536504745483, "best_so_far": 0.09763296693563461}
+{"call": 58794, "smiles": "NC(=NO)c1cccc(C(=O)N2CCN(c3cccc(F)c3)CC2)c1", "score": -0.816480815410614, "best_so_far": 0.09763296693563461}
+{"call": 58795, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "score": -0.9676434993743896, "best_so_far": 0.09763296693563461}
+{"call": 58796, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.047861933708191, "best_so_far": 0.09763296693563461}
+{"call": 58797, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -1.0600823163986206, "best_so_far": 0.09763296693563461}
+{"call": 58798, "smiles": "C[NH+]1CCC(NC(=O)C(=O)Nc2ccc(I)cc2)CC1", "score": -1.1905765533447266, "best_so_far": 0.09763296693563461}
+{"call": 58799, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0847389698028564, "best_so_far": 0.09763296693563461}
+{"call": 58800, "smiles": "O=C(c1cccc(O)c1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1312658786773682, "best_so_far": 0.09763296693563461}
+{"call": 58801, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9470234513282776, "best_so_far": 0.09763296693563461}
+{"call": 58802, "smiles": "CC(N)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.0622270107269287, "best_so_far": 0.09763296693563461}
+{"call": 58803, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.049357533454895, "best_so_far": 0.09763296693563461}
+{"call": 58804, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)[C@@H]1CCC[C@H](O)C1", "score": -1.1901270151138306, "best_so_far": 0.09763296693563461}
+{"call": 58805, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8816606998443604, "best_so_far": 0.09763296693563461}
+{"call": 58806, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9892209768295288, "best_so_far": 0.09763296693563461}
+{"call": 58807, "smiles": "O=C(N[C@@H]1CCO[C@H]1c1ccccc1)c1cc2ccccc2s1", "score": -1.2343273162841797, "best_so_far": 0.09763296693563461}
+{"call": 58808, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2s1", "score": -0.8204185962677002, "best_so_far": 0.09763296693563461}
+{"call": 58809, "smiles": "C[C@@H]1CN(C(=O)NCc2cc3ccccc3o2)C[C@H](C)O1", "score": -1.4018452167510986, "best_so_far": 0.09763296693563461}
+{"call": 58810, "smiles": "CC1(C)C[C@H](CNC(=O)c2cc3ccccc3[nH]2)CCO1", "score": -1.4808770418167114, "best_so_far": 0.09763296693563461}
+{"call": 58811, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(Cl)ccc1Cl", "score": -0.7330320477485657, "best_so_far": 0.09763296693563461}
+{"call": 58812, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1O", "score": -0.9418874979019165, "best_so_far": 0.09763296693563461}
+{"call": 58813, "smiles": "Cc1cc(C(=O)NC2CC[NH+]([C@@H]3CC[C@H](C)C3)CC2)no1", "score": -1.1757291555404663, "best_so_far": 0.09763296693563461}
+{"call": 58814, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(F)ccc1F", "score": -0.9525212645530701, "best_so_far": 0.09763296693563461}
+{"call": 58815, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.0650006532669067, "best_so_far": 0.09763296693563461}
+{"call": 58816, "smiles": "CCCCC(=O)N1CCC(NC(=O)c2ccc(C)cc2)CC1", "score": -1.3060663938522339, "best_so_far": 0.09763296693563461}
+{"call": 58817, "smiles": "C[NH+]1CCC(NC(=O)N2CCC[C@H](c3ccc(F)cc3)C2)CC1", "score": -1.0075281858444214, "best_so_far": 0.09763296693563461}
+{"call": 58818, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(F)c1", "score": -1.143056869506836, "best_so_far": 0.09763296693563461}
+{"call": 58819, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -1.0671696662902832, "best_so_far": 0.09763296693563461}
+{"call": 58820, "smiles": "Cc1cccc(CN2CCN(C(=O)c3ccccc3C)CC2)c1", "score": -1.1648435592651367, "best_so_far": 0.09763296693563461}
+{"call": 58821, "smiles": "Cc1cccc(CN2CCN(C(=O)c3ccccc3O)CC2)c1", "score": -1.339959740638733, "best_so_far": 0.09763296693563461}
+{"call": 58822, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9187413454055786, "best_so_far": 0.09763296693563461}
+{"call": 58823, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.054283618927002, "best_so_far": 0.09763296693563461}
+{"call": 58824, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.956539511680603, "best_so_far": 0.09763296693563461}
+{"call": 58825, "smiles": "Cc1ccc(C)c(NC(=O)N2CCC(c3ccccc3)CC2)c1", "score": -1.105905294418335, "best_so_far": 0.09763296693563461}
+{"call": 58826, "smiles": "Cc1cccc(NC(=O)N2CCC(c3ccccc3F)CC2)c1", "score": -1.0456515550613403, "best_so_far": 0.09763296693563461}
+{"call": 58827, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2cn[nH]c2c1", "score": -0.8580731749534607, "best_so_far": 0.09763296693563461}
+{"call": 58828, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH+]ccn2c1", "score": -0.9615675210952759, "best_so_far": 0.09763296693563461}
+{"call": 58829, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1c[nH]c2ccccc12", "score": -0.8975832462310791, "best_so_far": 0.09763296693563461}
+{"call": 58830, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1c[nH+]c2ccccn12", "score": -0.9502248167991638, "best_so_far": 0.09763296693563461}
+{"call": 58831, "smiles": "O=C(NCc1cc2ccccc2o1)c1ccc(Cl)c(Cl)c1", "score": -0.9219286441802979, "best_so_far": 0.09763296693563461}
+{"call": 58832, "smiles": "O=C(NCc1cc2ccccc2o1)c1ccc(Br)c(O)n1", "score": -1.0697942972183228, "best_so_far": 0.09763296693563461}
+{"call": 58833, "smiles": "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "score": -0.592520534992218, "best_so_far": 0.09763296693563461}
+{"call": 58834, "smiles": "O=C(NCc1ccc2sccc2c1)c1ccc(F)c(F)c1", "score": -1.0199934244155884, "best_so_far": 0.09763296693563461}
+{"call": 58835, "smiles": "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "score": -1.0632020235061646, "best_so_far": 0.09763296693563461}
+{"call": 58836, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.923112690448761, "best_so_far": 0.09763296693563461}
+{"call": 58837, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Br)CC2)cc1", "score": -1.0770676136016846, "best_so_far": 0.09763296693563461}
+{"call": 58838, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1124284267425537, "best_so_far": 0.09763296693563461}
+{"call": 58839, "smiles": "Cc1cc(C(=O)NCc2cc3ccccc3[nH]2)ccc1F", "score": -1.0559101104736328, "best_so_far": 0.09763296693563461}
+{"call": 58840, "smiles": "O=C(NCc1cn2ccccc2[nH+]1)c1ccc(F)c(F)c1", "score": -1.0427430868148804, "best_so_far": 0.09763296693563461}
+{"call": 58841, "smiles": "Cc1cc(C(=O)NCc2cc3ccccc3o2)ccc1F", "score": -1.1389565467834473, "best_so_far": 0.09763296693563461}
+{"call": 58842, "smiles": "[NH3+]c1ccc(C(=O)NC[C@H]2Cc3ccccc3O2)cc1F", "score": -1.1492526531219482, "best_so_far": 0.09763296693563461}
+{"call": 58843, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)n1", "score": -0.9524440169334412, "best_so_far": 0.09763296693563461}
+{"call": 58844, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.023293137550354, "best_so_far": 0.09763296693563461}
+{"call": 58845, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -1.034024953842163, "best_so_far": 0.09763296693563461}
+{"call": 58846, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.133513331413269, "best_so_far": 0.09763296693563461}
+{"call": 58847, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)c1cc2ccccc2s1", "score": -0.8199169635772705, "best_so_far": 0.09763296693563461}
+{"call": 58848, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cc2ccccc2[nH]1", "score": -0.9887765645980835, "best_so_far": 0.09763296693563461}
+{"call": 58849, "smiles": "O=C(Nc1ccnn1-c1ccccc1)c1cc2ccccc2o1", "score": -1.1751679182052612, "best_so_far": 0.09763296693563461}
+{"call": 58850, "smiles": "Cc1ccc(CNC(=O)c2cc3ccccc3s2)cc1F", "score": -0.9566478133201599, "best_so_far": 0.09763296693563461}
+{"call": 58851, "smiles": "N#Cc1cccc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)c1", "score": -1.071272850036621, "best_so_far": 0.09763296693563461}
+{"call": 58852, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2scnc2c1", "score": -0.7731273770332336, "best_so_far": 0.09763296693563461}
+{"call": 58853, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1c[nH]c2ccccc12", "score": -0.9008240699768066, "best_so_far": 0.09763296693563461}
+{"call": 58854, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1coc2ccccc12", "score": -0.9504542350769043, "best_so_far": 0.09763296693563461}
+{"call": 58855, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncsc2c1", "score": -0.770082950592041, "best_so_far": 0.09763296693563461}
+{"call": 58856, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1c[nH+]c2ccccn12", "score": -0.9478476643562317, "best_so_far": 0.09763296693563461}
+{"call": 58857, "smiles": "N#Cc1ccc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)cc1", "score": -1.0848147869110107, "best_so_far": 0.09763296693563461}
+{"call": 58858, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1csc2ccccc12", "score": -0.9021236300468445, "best_so_far": 0.09763296693563461}
+{"call": 58859, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2cccc(F)c2)CC1", "score": -0.9382147789001465, "best_so_far": 0.09763296693563461}
+{"call": 58860, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2cccc(O)c2)CC1", "score": -1.0655046701431274, "best_so_far": 0.09763296693563461}
+{"call": 58861, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(O)c2)CC1", "score": -1.20235276222229, "best_so_far": 0.09763296693563461}
+{"call": 58862, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -0.9444218277931213, "best_so_far": 0.09763296693563461}
+{"call": 58863, "smiles": "O=C(NCc1cc2ccccc2o1)c1ccc(F)c(F)c1", "score": -1.0746796131134033, "best_so_far": 0.09763296693563461}
+{"call": 58864, "smiles": "O=C(NCc1cc2ccccc2o1)c1ccc(O)c(Cl)c1", "score": -1.1029858589172363, "best_so_far": 0.09763296693563461}
+{"call": 58865, "smiles": "O=C(NCc1cc2ccccc2s1)c1ccc(F)c(F)c1", "score": -0.9805312752723694, "best_so_far": 0.09763296693563461}
+{"call": 58866, "smiles": "Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)ccc1O", "score": -1.012245535850525, "best_so_far": 0.09763296693563461}
+{"call": 58867, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9882845878601074, "best_so_far": 0.09763296693563461}
+{"call": 58868, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9902313947677612, "best_so_far": 0.09763296693563461}
+{"call": 58869, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.8447738885879517, "best_so_far": 0.09763296693563461}
+{"call": 58870, "smiles": "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1", "score": -1.1149955987930298, "best_so_far": 0.09763296693563461}
+{"call": 58871, "smiles": "Cc1cccc([C@@H]2OCC[C@H]2NC(=O)c2cc(C)on2)c1", "score": -1.3025028705596924, "best_so_far": 0.09763296693563461}
+{"call": 58872, "smiles": "Cc1cc(NC(=O)c2csc(C)n2)n(-c2ccccc2)n1", "score": -0.9346376657485962, "best_so_far": 0.09763296693563461}
+{"call": 58873, "smiles": "CCC[C@H](C)C(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.462882161140442, "best_so_far": 0.09763296693563461}
+{"call": 58874, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2cccc(Cl)c2)s1", "score": -0.7952671051025391, "best_so_far": 0.09763296693563461}
+{"call": 58875, "smiles": "Cc1cc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@@H](C)C2)cc(C)n1", "score": -0.5208635330200195, "best_so_far": 0.09763296693563461}
+{"call": 58876, "smiles": "CCNC(=O)C1CCN(C(=O)c2ccccc2)CC1", "score": -1.6092098951339722, "best_so_far": 0.09763296693563461}
+{"call": 58877, "smiles": "Fc1ccc(CNC2CCN(c3cccc(Cl)c3)CC2)cc1", "score": -1.0738129615783691, "best_so_far": 0.09763296693563461}
+{"call": 58878, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3cccc(F)c3)C2)no1", "score": -1.1201215982437134, "best_so_far": 0.09763296693563461}
+{"call": 58879, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -1.1014033555984497, "best_so_far": 0.09763296693563461}
+{"call": 58880, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9565702080726624, "best_so_far": 0.09763296693563461}
+{"call": 58881, "smiles": "O=C(Cc1ccccc1)NCC(=O)c1ccc(Cl)cc1", "score": -1.5338571071624756, "best_so_far": 0.09763296693563461}
+{"call": 58882, "smiles": "Fc1ccc(CC2CCCCN2Cc2ccc(Br)cc2)cc1", "score": -1.1010664701461792, "best_so_far": 0.09763296693563461}
+{"call": 58883, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1C", "score": -0.8908225893974304, "best_so_far": 0.09763296693563461}
+{"call": 58884, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1cccc(N2CCOCC2)c1", "score": -0.9625580906867981, "best_so_far": 0.09763296693563461}
+{"call": 58885, "smiles": "CNC(=O)C(=O)N1CCCC(C)C1", "score": -1.7446821928024292, "best_so_far": 0.09763296693563461}
+{"call": 58886, "smiles": "Fc1ccc(CNc2cc(-c3ccccc3)ncn2)cc1Br", "score": -0.843826949596405, "best_so_far": 0.09763296693563461}
+{"call": 58887, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.1250160932540894, "best_so_far": 0.09763296693563461}
+{"call": 58888, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4672189950942993, "best_so_far": 0.09763296693563461}
+{"call": 58889, "smiles": "O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@@H]1CCCOC1", "score": -1.500736951828003, "best_so_far": 0.09763296693563461}
+{"call": 58890, "smiles": "Cc1cccnc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.041448950767517, "best_so_far": 0.09763296693563461}
+{"call": 58891, "smiles": "O=C(Cc1ccc2c(c1)OCCO2)NCc1ccccc1", "score": -1.5480971336364746, "best_so_far": 0.09763296693563461}
+{"call": 58892, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1Br", "score": -0.8053618669509888, "best_so_far": 0.09763296693563461}
+{"call": 58893, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3cccc(Br)c3)C2)no1", "score": -1.039797306060791, "best_so_far": 0.09763296693563461}
+{"call": 58894, "smiles": "Cn1cc(NC(=O)[C@H]2CCN(c3cccc(F)c3)C2)cn1", "score": -1.1148778200149536, "best_so_far": 0.09763296693563461}
+{"call": 58895, "smiles": "C[C@@H]1CCCN(C(=O)Nc2ccc(N3CCNC3=O)cc2)C1", "score": -1.1521083116531372, "best_so_far": 0.09763296693563461}
+{"call": 58896, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.183786392211914, "best_so_far": 0.09763296693563461}
+{"call": 58897, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3O)cc2)CC1", "score": -1.174249291419983, "best_so_far": 0.09763296693563461}
+{"call": 58898, "smiles": "Cc1ccc(NC(=O)c2ccccc2C)cc1", "score": -1.6337451934814453, "best_so_far": 0.09763296693563461}
+{"call": 58899, "smiles": "Cc1cccc(N2CCN(C(=O)Nc3ccccc3F)CC2)c1", "score": -1.0436334609985352, "best_so_far": 0.09763296693563461}
+{"call": 58900, "smiles": "CC(C)NCc1ccccc1Oc1ccccc1Br", "score": -1.3676918745040894, "best_so_far": 0.09763296693563461}
+{"call": 58901, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3F)cc2)cc1", "score": -1.0995166301727295, "best_so_far": 0.09763296693563461}
+{"call": 58902, "smiles": "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.0659520626068115, "best_so_far": 0.09763296693563461}
+{"call": 58903, "smiles": "CC(C)C(=O)N1CC[NH+](C)C[C@@H]1NC(=O)c1ccccc1N", "score": -0.863369882106781, "best_so_far": 0.09763296693563461}
+{"call": 58904, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](CCCO)CC2)cc1C", "score": -1.354907751083374, "best_so_far": 0.09763296693563461}
+{"call": 58905, "smiles": "Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.7258632183074951, "best_so_far": 0.09763296693563461}
+{"call": 58906, "smiles": "CC(=O)N1CCC(NC(=O)c2ccc(O)c(C)c2)CC1", "score": -1.1899762153625488, "best_so_far": 0.09763296693563461}
+{"call": 58907, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CCC[C@H]1c1ccccc1", "score": -1.0474225282669067, "best_so_far": 0.09763296693563461}
+{"call": 58908, "smiles": "Cn1cc(NC(=O)[C@H]2CCC[C@H]2c2ccc(Br)cc2)cn1", "score": -1.0621683597564697, "best_so_far": 0.09763296693563461}
+{"call": 58909, "smiles": "O=C(c1ccc2[nH]ccc2c1)N1CCC[C@H]1Cc1ccccc1", "score": -1.1609201431274414, "best_so_far": 0.09763296693563461}
+{"call": 58910, "smiles": "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.142477035522461, "best_so_far": 0.09763296693563461}
+{"call": 58911, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.1386222839355469, "best_so_far": 0.09763296693563461}
+{"call": 58912, "smiles": "Cc1ccc([C@H]2C[C@H](NC(=O)c3ccc(C)nc3)C2)cc1", "score": -1.1113523244857788, "best_so_far": 0.09763296693563461}
+{"call": 58913, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0415785312652588, "best_so_far": 0.09763296693563461}
+{"call": 58914, "smiles": "C[NH+]1CCN(c2ccc(C(=O)NCC(F)(F)F)cc2)CC1", "score": -0.9912330508232117, "best_so_far": 0.09763296693563461}
+{"call": 58915, "smiles": "Fc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1Cl", "score": -1.1165574789047241, "best_so_far": 0.09763296693563461}
+{"call": 58916, "smiles": "Nc1ccc(N2CCN(C(=O)CSc3ccccc3)CC2)cc1", "score": -1.198937177658081, "best_so_far": 0.09763296693563461}
+{"call": 58917, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccc(Cl)cc2F)CC1", "score": -0.9274084568023682, "best_so_far": 0.09763296693563461}
+{"call": 58918, "smiles": "c1ccc(-c2noc(-c3ccc(CN4CC[NH2+]CC4)cc3)n2)cc1", "score": -1.1710402965545654, "best_so_far": 0.09763296693563461}
+{"call": 58919, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.955124020576477, "best_so_far": 0.09763296693563461}
+{"call": 58920, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -0.9402186870574951, "best_so_far": 0.09763296693563461}
+{"call": 58921, "smiles": "CCCC(=O)N1CCN(C(=O)c2ccc(C(C)C)cc2)CC1", "score": -1.0810909271240234, "best_so_far": 0.09763296693563461}
+{"call": 58922, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "score": -0.7969703078269958, "best_so_far": 0.09763296693563461}
+{"call": 58923, "smiles": "Cc1cnc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.9024843573570251, "best_so_far": 0.09763296693563461}
+{"call": 58924, "smiles": "Cc1nc(-c2ccc(C(=O)Nc3cnn(C)c3)cc2)no1", "score": -1.1263304948806763, "best_so_far": 0.09763296693563461}
+{"call": 58925, "smiles": "Cc1ccc([C@H]2OCC[C@@H]2NC(=O)c2ccc(C)s2)cc1", "score": -1.1992164850234985, "best_so_far": 0.09763296693563461}
+{"call": 58926, "smiles": "Cc1ccc(C(=O)N[C@@H]2CC[C@@](O)(c3ccccc3)C2)s1", "score": -1.4868608713150024, "best_so_far": 0.09763296693563461}
+{"call": 58927, "smiles": "CC(C)(C)C(=O)NCc1ccc(N2CCNC2=O)cc1", "score": -1.3126142024993896, "best_so_far": 0.09763296693563461}
+{"call": 58928, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nn1", "score": -0.72769695520401, "best_so_far": 0.09763296693563461}
+{"call": 58929, "smiles": "O=C(Nc1ccc(Br)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -0.8769221901893616, "best_so_far": 0.09763296693563461}
+{"call": 58930, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1507891416549683, "best_so_far": 0.09763296693563461}
+{"call": 58931, "smiles": "C[NH+]1CCN(c2cccc(NC(=O)c3ccccc3I)c2)CC1", "score": -0.9478724598884583, "best_so_far": 0.09763296693563461}
+{"call": 58932, "smiles": "CC[C@H](C)C(=O)Nc1cccc(C[NH+]2CCN(C)CC2)c1", "score": -1.5458977222442627, "best_so_far": 0.09763296693563461}
+{"call": 58933, "smiles": "N[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.7558386325836182, "best_so_far": 0.09763296693563461}
+{"call": 58934, "smiles": "CC(C)C(=O)Nc1cccc(N2CCN(S(N)(=O)=O)CC2)c1", "score": -1.137976884841919, "best_so_far": 0.09763296693563461}
+{"call": 58935, "smiles": "Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2Br)CC1", "score": -0.7108582258224487, "best_so_far": 0.09763296693563461}
+{"call": 58936, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2c(C)noc2C)CC1", "score": -0.8749513030052185, "best_so_far": 0.09763296693563461}
+{"call": 58937, "smiles": "Cc1nn(C)cc1C(=O)N1CC[NH+](Cc2ccccc2F)CC1", "score": -0.765320360660553, "best_so_far": 0.09763296693563461}
+{"call": 58938, "smiles": "Cc1n[nH]c(C)c1C(=O)N1CCN(Cc2ccccc2F)CC1", "score": -0.644978404045105, "best_so_far": 0.09763296693563461}
+{"call": 58939, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.2060983180999756, "best_so_far": 0.09763296693563461}
+{"call": 58940, "smiles": "O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1", "score": -1.0278605222702026, "best_so_far": 0.09763296693563461}
+{"call": 58941, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382973194122314, "best_so_far": 0.09763296693563461}
+{"call": 58942, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -1.1279304027557373, "best_so_far": 0.09763296693563461}
+{"call": 58943, "smiles": "O=C(NCc1cccc(Cl)c1)N1Cc2ccc(Cl)cc2C1", "score": -0.8981126546859741, "best_so_far": 0.09763296693563461}
+{"call": 58944, "smiles": "O=C(NCCc1ccc(Br)cc1)c1cc(F)c(F)cc1F", "score": -0.6662617921829224, "best_so_far": 0.09763296693563461}
+{"call": 58945, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2s1", "score": -0.8366410732269287, "best_so_far": 0.09763296693563461}
+{"call": 58946, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2o1", "score": -1.109314203262329, "best_so_far": 0.09763296693563461}
+{"call": 58947, "smiles": "CC(=O)N1CC(C)(C)C[C@@H]1NC(=O)c1ccccc1C", "score": -1.168496012687683, "best_so_far": 0.09763296693563461}
+{"call": 58948, "smiles": "CC[C@H](F)C[NH+]1CCC2(CC1)C[C@@H]2NC(=O)c1cccnc1C", "score": -0.9088296890258789, "best_so_far": 0.09763296693563461}
+{"call": 58949, "smiles": "Cc1n[nH]c2ccc(C(=O)N[C@H]3CC[NH+](C4CC4)C3)cc12", "score": -0.8195882439613342, "best_so_far": 0.09763296693563461}
+{"call": 58950, "smiles": "CC(=O)N1CCC[C@@H](NC(=O)c2ccc(F)c(C)c2)C1", "score": -1.0531656742095947, "best_so_far": 0.09763296693563461}
+{"call": 58951, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.2745906114578247, "best_so_far": 0.09763296693563461}
+{"call": 58952, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0568552017211914, "best_so_far": 0.09763296693563461}
+{"call": 58953, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.2101731300354004, "best_so_far": 0.09763296693563461}
+{"call": 58954, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.1660414934158325, "best_so_far": 0.09763296693563461}
+{"call": 58955, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ncc(C)o3)C2)[nH]1", "score": -1.1752889156341553, "best_so_far": 0.09763296693563461}
+{"call": 58956, "smiles": "Cc1cnc(NC(=O)N2CCC[C@@H](c3nnc(C)s3)C2)s1", "score": -0.6065017580986023, "best_so_far": 0.09763296693563461}
+{"call": 58957, "smiles": "Cc1csc(C(=O)N[C@H]2CCCN(c3ncc(C)s3)C2)c1", "score": -0.9883191585540771, "best_so_far": 0.09763296693563461}
+{"call": 58958, "smiles": "Cc1cnc(NC(=O)c2ccc(-c3noc(C)n3)cc2)o1", "score": -1.1733218431472778, "best_so_far": 0.09763296693563461}
+{"call": 58959, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2Cl)CC1", "score": -1.029558539390564, "best_so_far": 0.09763296693563461}
+{"call": 58960, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.9965840578079224, "best_so_far": 0.09763296693563461}
+{"call": 58961, "smiles": "O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.9949210286140442, "best_so_far": 0.09763296693563461}
+{"call": 58962, "smiles": "O=C(Nc1ccccc1)C1CCN(c2ccc(O)cc2Cl)CC1", "score": -1.0309185981750488, "best_so_far": 0.09763296693563461}
+{"call": 58963, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.693530261516571, "best_so_far": 0.09763296693563461}
+{"call": 58964, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2cc(F)c(F)cc2F)CC1", "score": -0.2708096504211426, "best_so_far": 0.09763296693563461}
+{"call": 58965, "smiles": "CC(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)C[C@@H](C)O3)CC1", "score": -0.9234068393707275, "best_so_far": 0.09763296693563461}
+{"call": 58966, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", "score": -0.9411923885345459, "best_so_far": 0.09763296693563461}
+{"call": 58967, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)c(F)cc1F", "score": -0.4375303089618683, "best_so_far": 0.09763296693563461}
+{"call": 58968, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2c(F)cc(Cl)cc2F)CC1", "score": -0.26700082421302795, "best_so_far": 0.09763296693563461}
+{"call": 58969, "smiles": "Cc1cc(C)c(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)cc1C", "score": -0.604210615158081, "best_so_far": 0.09763296693563461}
+{"call": 58970, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)c2cc(F)c(F)cc2F)CC1", "score": -0.2687501013278961, "best_so_far": 0.09763296693563461}
+{"call": 58971, "smiles": "Cc1cnc(NC(=O)N2CCC[C@@H](c3nnc(C)s3)C2)s1", "score": -0.6005571484565735, "best_so_far": 0.09763296693563461}
+{"call": 58972, "smiles": "Cc1cnc(C(=O)N[C@H]2CCCN(c3ncc(C)s3)C2)s1", "score": -0.7603960633277893, "best_so_far": 0.09763296693563461}
+{"call": 58973, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ncc(C)s3)C2)s1", "score": -0.955084502696991, "best_so_far": 0.09763296693563461}
+{"call": 58974, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCN(c3ncc(C)s3)C2)o1", "score": -1.0360685586929321, "best_so_far": 0.09763296693563461}
+{"call": 58975, "smiles": "Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2F)CC1", "score": -0.800699770450592, "best_so_far": 0.09763296693563461}
+{"call": 58976, "smiles": "Cc1n[nH]c(C)c1C(=O)N1CC[NH+](Cc2ccccc2O)CC1", "score": -0.7844531536102295, "best_so_far": 0.09763296693563461}
+{"call": 58977, "smiles": "Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.7269650101661682, "best_so_far": 0.09763296693563461}
+{"call": 58978, "smiles": "Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.7360283136367798, "best_so_far": 0.09763296693563461}
+{"call": 58979, "smiles": "Cc1cc(C)c(C(=O)NCCc2ccc(I)cc2)c(C)c1", "score": -0.8505866527557373, "best_so_far": 0.09763296693563461}
+{"call": 58980, "smiles": "O=C(NCCc1ccc(F)cc1)c1c(F)cc(F)cc1F", "score": -0.8658146262168884, "best_so_far": 0.09763296693563461}
+{"call": 58981, "smiles": "O=C(NCCc1ccc(F)cc1)c1c(F)cc(O)cc1Cl", "score": -0.9609768986701965, "best_so_far": 0.09763296693563461}
+{"call": 58982, "smiles": "O=C(NCCc1ccc(Br)cc1)c1cc(O)c(F)cc1F", "score": -0.7973389625549316, "best_so_far": 0.09763296693563461}
+{"call": 58983, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1", "score": -0.6795459389686584, "best_so_far": 0.09763296693563461}
+{"call": 58984, "smiles": "Cc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1C", "score": -0.8781474232673645, "best_so_far": 0.09763296693563461}
+{"call": 58985, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(F)c(O)c2)CC1", "score": -0.9022398591041565, "best_so_far": 0.09763296693563461}
+{"call": 58986, "smiles": "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(O)c(F)c2)CC1", "score": -0.8815431594848633, "best_so_far": 0.09763296693563461}
+{"call": 58987, "smiles": "Cc1noc(C)c1C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.8501530885696411, "best_so_far": 0.09763296693563461}
+{"call": 58988, "smiles": "Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2O)CC1", "score": -1.019783854484558, "best_so_far": 0.09763296693563461}
+{"call": 58989, "smiles": "Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2F)CC1", "score": -0.8007057905197144, "best_so_far": 0.09763296693563461}
+{"call": 58990, "smiles": "Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2F)CC1", "score": -0.7997266054153442, "best_so_far": 0.09763296693563461}
+{"call": 58991, "smiles": "Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2O)CC1", "score": -0.9273653030395508, "best_so_far": 0.09763296693563461}
+{"call": 58992, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2c(C)noc2C)CC1", "score": -0.878132700920105, "best_so_far": 0.09763296693563461}
+{"call": 58993, "smiles": "Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2F)CC1", "score": -0.7959927320480347, "best_so_far": 0.09763296693563461}
+{"call": 58994, "smiles": "Cc1noc(C)c1C(=O)N1CC[NH+](Cc2ccccc2N)CC1", "score": -0.853258490562439, "best_so_far": 0.09763296693563461}
+{"call": 58995, "smiles": "Cc1noc2ccc(C(=O)N[C@H]3CC[NH+](C4CC4)C3)cc12", "score": -0.9240913987159729, "best_so_far": 0.09763296693563461}
+{"call": 58996, "smiles": "Cc1noc2ccc(C(=O)N[C@H]3CC[NH+](C4CC4)C3)cc12", "score": -0.9306222796440125, "best_so_far": 0.09763296693563461}
+{"call": 58997, "smiles": "Cc1n[nH]c2ccc(C(=O)N[C@H]3CC[NH+](C4CC4)C3)cc12", "score": -0.9119609594345093, "best_so_far": 0.09763296693563461}
+{"call": 58998, "smiles": "Cc1noc2ccc(C(=O)N[C@H]3CC[NH+](C4CC4)C3)cc12", "score": -0.8992576599121094, "best_so_far": 0.09763296693563461}
+{"call": 58999, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5332903265953064, "best_so_far": 0.09763296693563461}
+{"call": 59000, "smiles": "CC[NH+]1CCC[C@H](NC(=O)N(C)c2ccccc2Br)C1", "score": -1.110435962677002, "best_so_far": 0.09763296693563461}
+{"call": 59001, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccccc2)C(C)C1", "score": -1.264408826828003, "best_so_far": 0.09763296693563461}
+{"call": 59002, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.456783413887024, "best_so_far": 0.09763296693563461}
+{"call": 59003, "smiles": "Cc1cccc([C@@H]2OCCC[C@@H]2NC(=O)c2ccccc2F)c1", "score": -1.1022435426712036, "best_so_far": 0.09763296693563461}
+{"call": 59004, "smiles": "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -0.9893856048583984, "best_so_far": 0.09763296693563461}
+{"call": 59005, "smiles": "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1cccc(Cl)c1", "score": -0.9662682414054871, "best_so_far": 0.09763296693563461}
+{"call": 59006, "smiles": "CN(C(=O)c1ccc(N2CC[NH+](C)CC2)cc1)C1CCCCC1", "score": -1.068744421005249, "best_so_far": 0.09763296693563461}
+{"call": 59007, "smiles": "COc1ccc(CNC(=O)N2CCCCC[C@@H]2C)cc1", "score": -1.549690842628479, "best_so_far": 0.09763296693563461}
+{"call": 59008, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.305344581604004, "best_so_far": 0.09763296693563461}
+{"call": 59009, "smiles": "CCOc1cccc(NC(=O)c2ccc(Br)s2)c1", "score": -1.4773269891738892, "best_so_far": 0.09763296693563461}
+{"call": 59010, "smiles": "Fc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "score": -1.3539239168167114, "best_so_far": 0.09763296693563461}
+{"call": 59011, "smiles": "CC(C)NC(=O)c1cc(Oc2ccccc2)on1", "score": -1.6169865131378174, "best_so_far": 0.09763296693563461}
+{"call": 59012, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(N)n1", "score": -0.9954930543899536, "best_so_far": 0.09763296693563461}
+{"call": 59013, "smiles": "COc1ccc(C(=O)OCc2ccc(C)s2)cc1", "score": -1.6410828828811646, "best_so_far": 0.09763296693563461}
+{"call": 59014, "smiles": "O=C(NCc1ccc(F)cc1)[C@@H]1CCC2(CCCCC2)O1", "score": -1.5481517314910889, "best_so_far": 0.09763296693563461}
+{"call": 59015, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8821781873703003, "best_so_far": 0.09763296693563461}
+{"call": 59016, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1", "score": -1.011089563369751, "best_so_far": 0.09763296693563461}
+{"call": 59017, "smiles": "Clc1ccc(N2CCC(NCc3ccc(Br)cc3)CC2)cc1", "score": -0.9839831590652466, "best_so_far": 0.09763296693563461}
+{"call": 59018, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -1.040400743484497, "best_so_far": 0.09763296693563461}
+{"call": 59019, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2s1", "score": -0.8812803626060486, "best_so_far": 0.09763296693563461}
+{"call": 59020, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(O)cc2O)CC1", "score": -1.3872414827346802, "best_so_far": 0.09763296693563461}
+{"call": 59021, "smiles": "Cc1ccccc1NC(=O)c1ccc(Cl)cc1", "score": -1.521182656288147, "best_so_far": 0.09763296693563461}
+{"call": 59022, "smiles": "CCc1ccc(CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1", "score": -1.6003305912017822, "best_so_far": 0.09763296693563461}
+{"call": 59023, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(Br)cc1", "score": -1.2948817014694214, "best_so_far": 0.09763296693563461}
+{"call": 59024, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1084368228912354, "best_so_far": 0.09763296693563461}
+{"call": 59025, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.96534663438797, "best_so_far": 0.09763296693563461}
+{"call": 59026, "smiles": "O=C(c1ccncc1I)N1CCC(Nc2ccc(F)cc2)CC1", "score": -0.7858636975288391, "best_so_far": 0.09763296693563461}
+{"call": 59027, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(F)cc1", "score": -1.2505438327789307, "best_so_far": 0.09763296693563461}
+{"call": 59028, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0385688543319702, "best_so_far": 0.09763296693563461}
+{"call": 59029, "smiles": "Cc1cc(CNc2ccc(-c3ccccc3)cn2)ccc1Br", "score": -1.0475139617919922, "best_so_far": 0.09763296693563461}
+{"call": 59030, "smiles": "O=C(Cc1ccccc1Cl)NC1CCN(c2ccccc2)CC1", "score": -1.1988097429275513, "best_so_far": 0.09763296693563461}
+{"call": 59031, "smiles": "CCc1ccccc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.966408371925354, "best_so_far": 0.09763296693563461}
+{"call": 59032, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.1454823017120361, "best_so_far": 0.09763296693563461}
+{"call": 59033, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6401716470718384, "best_so_far": 0.09763296693563461}
+{"call": 59034, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.48472607135772705, "best_so_far": 0.09763296693563461}
+{"call": 59035, "smiles": "O=C(C[C@H]1CCc2ccccc21)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.7801554203033447, "best_so_far": 0.09763296693563461}
+{"call": 59036, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.056826114654541, "best_so_far": 0.09763296693563461}
+{"call": 59037, "smiles": "Cc1ccccc1NC(=O)Cc1ccc(N2CCCCC2)cc1", "score": -1.3355634212493896, "best_so_far": 0.09763296693563461}
+{"call": 59038, "smiles": "Fc1ccc(-c2cc(F)cnc2NC2CCC3(CCCO3)CC2)cc1", "score": -0.8247911930084229, "best_so_far": 0.09763296693563461}
+{"call": 59039, "smiles": "O=C(CCCC(=O)Nc1ccc(O)cc1)Nc1ccccc1", "score": -1.5734992027282715, "best_so_far": 0.09763296693563461}
+{"call": 59040, "smiles": "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "score": -0.6359763741493225, "best_so_far": 0.09763296693563461}
+{"call": 59041, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9641440510749817, "best_so_far": 0.09763296693563461}
+{"call": 59042, "smiles": "C[C@@H]1CC[C@H](NC(=O)c2conc2-c2ccc(F)cc2)C1", "score": -1.0753719806671143, "best_so_far": 0.09763296693563461}
+{"call": 59043, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[C@H](c2ccccc2F)C1", "score": -0.9717406630516052, "best_so_far": 0.09763296693563461}
+{"call": 59044, "smiles": "Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)o1", "score": -1.168035864830017, "best_so_far": 0.09763296693563461}
+{"call": 59045, "smiles": "Cc1ccc(NC(=O)N2CCC(N3CCOC3=O)CC2)cc1", "score": -1.4075889587402344, "best_so_far": 0.09763296693563461}
+{"call": 59046, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)no1", "score": -1.011639952659607, "best_so_far": 0.09763296693563461}
+{"call": 59047, "smiles": "Oc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1O", "score": -1.4013371467590332, "best_so_far": 0.09763296693563461}
+{"call": 59048, "smiles": "Cc1ccc(Cl)cc1NC(=O)c1ccccc1-c1ccccc1", "score": -0.984755277633667, "best_so_far": 0.09763296693563461}
+{"call": 59049, "smiles": "Cc1ccc(OCc2ccc(-c3ccccc3)nc2)cc1C", "score": -1.2526369094848633, "best_so_far": 0.09763296693563461}
+{"call": 59050, "smiles": "O=C(c1ccc(=O)[nH]c1)N1CCC(Cc2ccccc2)CC1", "score": -1.4362024068832397, "best_so_far": 0.09763296693563461}
+{"call": 59051, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -1.0376546382904053, "best_so_far": 0.09763296693563461}
+{"call": 59052, "smiles": "CC(C)(O)CNC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.4013370275497437, "best_so_far": 0.09763296693563461}
+{"call": 59053, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "score": -1.5002542734146118, "best_so_far": 0.09763296693563461}
+{"call": 59054, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)C1", "score": -0.9829738140106201, "best_so_far": 0.09763296693563461}
+{"call": 59055, "smiles": "Clc1cccc(CNc2cc(-c3ccccc3)nc(Cl)n2)c1", "score": -0.9128515124320984, "best_so_far": 0.09763296693563461}
+{"call": 59056, "smiles": "[NH3+]c1ccc(CNC(=O)[C@H]2COc3ccccc3C2)cc1", "score": -1.3928587436676025, "best_so_far": 0.09763296693563461}
+{"call": 59057, "smiles": "Cc1cccc(CNc2ccc(-c3ccc(F)cc3)cn2)c1", "score": -1.1842480897903442, "best_so_far": 0.09763296693563461}
+{"call": 59058, "smiles": "Cc1cccc(CNC(=O)C[C@@H](C)c2ccc(O)cc2)c1", "score": -1.5093286037445068, "best_so_far": 0.09763296693563461}
+{"call": 59059, "smiles": "Nc1ccc(I)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -0.9256677031517029, "best_so_far": 0.09763296693563461}
+{"call": 59060, "smiles": "O=C(NCc1ccccc1)Nc1ccc(F)cc1", "score": -1.6611199378967285, "best_so_far": 0.09763296693563461}
+{"call": 59061, "smiles": "CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "score": -1.2000471353530884, "best_so_far": 0.09763296693563461}
+{"call": 59062, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.1044052839279175, "best_so_far": 0.09763296693563461}
+{"call": 59063, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5334457755088806, "best_so_far": 0.09763296693563461}
+{"call": 59064, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(Cl)c(O)c(Cl)c3)CC2)cc1", "score": -0.45862698554992676, "best_so_far": 0.09763296693563461}
+{"call": 59065, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4609328806400299, "best_so_far": 0.09763296693563461}
+{"call": 59066, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.37509238719940186, "best_so_far": 0.09763296693563461}
+{"call": 59067, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9980442523956299, "best_so_far": 0.09763296693563461}
+{"call": 59068, "smiles": "Cc1ncccc1C(=O)N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -0.9378809928894043, "best_so_far": 0.09763296693563461}
+{"call": 59069, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(F)cn1", "score": -0.9069096446037292, "best_so_far": 0.09763296693563461}
+{"call": 59070, "smiles": "O=C(Nc1ccccc1Br)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9678360223770142, "best_so_far": 0.09763296693563461}
+{"call": 59071, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4632129967212677, "best_so_far": 0.09763296693563461}
+{"call": 59072, "smiles": "CC[S+]([O-])c1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -0.7432375550270081, "best_so_far": 0.09763296693563461}
+{"call": 59073, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45656150579452515, "best_so_far": 0.09763296693563461}
+{"call": 59074, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6261382102966309, "best_so_far": 0.09763296693563461}
+{"call": 59075, "smiles": "O=C(C[C@@H]1COc2ccccc21)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -0.8457860946655273, "best_so_far": 0.09763296693563461}
+{"call": 59076, "smiles": "C[C@@H]1CCC[NH+](CC(=O)NC[C@H](O)c2ccc(Br)cc2)C1", "score": -1.3504610061645508, "best_so_far": 0.09763296693563461}
+{"call": 59077, "smiles": "O=C(C[C@H]1COc2ccccc21)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9036638736724854, "best_so_far": 0.09763296693563461}
+{"call": 59078, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)[C@@H]1CCCC[NH2+]C1", "score": -1.138594627380371, "best_so_far": 0.09763296693563461}
+{"call": 59079, "smiles": "CC(C)[C@H](C(=O)NC1CCC2(CCCO2)CC1)c1ccc(O)cc1", "score": -1.3612676858901978, "best_so_far": 0.09763296693563461}
+{"call": 59080, "smiles": "CC(C)(C(=O)NC1CCC2(CC1)CC(=O)N2)c1ccc(Br)cc1", "score": -1.0748533010482788, "best_so_far": 0.09763296693563461}
+{"call": 59081, "smiles": "Cc1ccc(NC(=O)NC2CCC3(CCCO3)CC2)cc1", "score": -1.5693416595458984, "best_so_far": 0.09763296693563461}
+{"call": 59082, "smiles": "Cc1ccc(NC(=O)NC2CCC3(CCOCC3)C2)cc1", "score": -1.5752313137054443, "best_so_far": 0.09763296693563461}
+{"call": 59083, "smiles": "Cc1ccc(CNc2cccc(-c3ccccc3)c2)cc1C", "score": -1.3191062211990356, "best_so_far": 0.09763296693563461}
+{"call": 59084, "smiles": "Nc1nc(NCc2cccc(O)c2)cc(-c2ccccc2)n1", "score": -1.0798821449279785, "best_so_far": 0.09763296693563461}
+{"call": 59085, "smiles": "Oc1nc(NCc2cccc(Cl)c2)cc(-c2ccccc2)n1", "score": -1.1277430057525635, "best_so_far": 0.09763296693563461}
+{"call": 59086, "smiles": "Cc1nc(NCc2cccc(O)c2)cc(-c2ccccc2)n1", "score": -1.0878801345825195, "best_so_far": 0.09763296693563461}
+{"call": 59087, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)cc1Cl", "score": -1.1771788597106934, "best_so_far": 0.09763296693563461}
+{"call": 59088, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0865291357040405, "best_so_far": 0.09763296693563461}
+{"call": 59089, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.245725154876709, "best_so_far": 0.09763296693563461}
+{"call": 59090, "smiles": "O=C(N[C@@H]1CCCCN(c2ccccc2)C1)c1ccc(Br)cc1", "score": -1.1633901596069336, "best_so_far": 0.09763296693563461}
+{"call": 59091, "smiles": "Cc1ccc(CNC(=O)C(=O)c2ccc(F)cc2)cc1", "score": -1.5576646327972412, "best_so_far": 0.09763296693563461}
+{"call": 59092, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1", "score": -1.3321526050567627, "best_so_far": 0.09763296693563461}
+{"call": 59093, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2ccc([NH3+])cc2)cc1", "score": -1.5554444789886475, "best_so_far": 0.09763296693563461}
+{"call": 59094, "smiles": "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1", "score": -1.2324559688568115, "best_so_far": 0.09763296693563461}
+{"call": 59095, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4276060461997986, "best_so_far": 0.09763296693563461}
+{"call": 59096, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5986407399177551, "best_so_far": 0.09763296693563461}
+{"call": 59097, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5417900085449219, "best_so_far": 0.09763296693563461}
+{"call": 59098, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5379751920700073, "best_so_far": 0.09763296693563461}
+{"call": 59099, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.42913618683815, "best_so_far": 0.09763296693563461}
+{"call": 59100, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2c1", "score": -0.7536957263946533, "best_so_far": 0.09763296693563461}
+{"call": 59101, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4639797508716583, "best_so_far": 0.09763296693563461}
+{"call": 59102, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5861018300056458, "best_so_far": 0.09763296693563461}
+{"call": 59103, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1N", "score": -0.47650977969169617, "best_so_far": 0.09763296693563461}
+{"call": 59104, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842354893684387, "best_so_far": 0.09763296693563461}
+{"call": 59105, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.5011302828788757, "best_so_far": 0.09763296693563461}
+{"call": 59106, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44151771068573, "best_so_far": 0.09763296693563461}
+{"call": 59107, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8318130970001221, "best_so_far": 0.09763296693563461}
+{"call": 59108, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.388418048620224, "best_so_far": 0.09763296693563461}
+{"call": 59109, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7609936594963074, "best_so_far": 0.09763296693563461}
+{"call": 59110, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.421246200799942, "best_so_far": 0.09763296693563461}
+{"call": 59111, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc2c1", "score": -0.5687720775604248, "best_so_far": 0.09763296693563461}
+{"call": 59112, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5316290855407715, "best_so_far": 0.09763296693563461}
+{"call": 59113, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8942890763282776, "best_so_far": 0.09763296693563461}
+{"call": 59114, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273623466491699, "best_so_far": 0.09763296693563461}
+{"call": 59115, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6524718999862671, "best_so_far": 0.09763296693563461}
+{"call": 59116, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5199434757232666, "best_so_far": 0.09763296693563461}
+{"call": 59117, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45651698112487793, "best_so_far": 0.09763296693563461}
+{"call": 59118, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.47350311279296875, "best_so_far": 0.09763296693563461}
+{"call": 59119, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5301085114479065, "best_so_far": 0.09763296693563461}
+{"call": 59120, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5269898176193237, "best_so_far": 0.09763296693563461}
+{"call": 59121, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5964449644088745, "best_so_far": 0.09763296693563461}
+{"call": 59122, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4626772105693817, "best_so_far": 0.09763296693563461}
+{"call": 59123, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8327413201332092, "best_so_far": 0.09763296693563461}
+{"call": 59124, "smiles": "O=C(c1ccc2nc(O)cnc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4900537431240082, "best_so_far": 0.09763296693563461}
+{"call": 59125, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4nc(Br)ccc4c3)CC2)cc1", "score": -0.44224342703819275, "best_so_far": 0.09763296693563461}
+{"call": 59126, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273615717887878, "best_so_far": 0.09763296693563461}
+{"call": 59127, "smiles": "O=C(c1ccccc1I)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -0.8195684552192688, "best_so_far": 0.09763296693563461}
+{"call": 59128, "smiles": "O=COCc1ccccc1", "score": -2.0192818641662598, "best_so_far": 0.09763296693563461}
+{"call": 59129, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCCCC2)cc1", "score": -1.513664722442627, "best_so_far": 0.09763296693563461}
+{"call": 59130, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(I)cc3)CC2)cc1", "score": -1.1386650800704956, "best_so_far": 0.09763296693563461}
+{"call": 59131, "smiles": "C[C@@H]1CN(C(=O)NCc2ccc3[nH]ccc3c2)C[C@@H](C)O1", "score": -1.2919375896453857, "best_so_far": 0.09763296693563461}
+{"call": 59132, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "score": -1.0672054290771484, "best_so_far": 0.09763296693563461}
+{"call": 59133, "smiles": "C[NH+]1CCC[C@@H](C(=O)NC2CCN(c3ccccc3F)CC2)C1", "score": -0.9787425994873047, "best_so_far": 0.09763296693563461}
+{"call": 59134, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1", "score": -1.4685890674591064, "best_so_far": 0.09763296693563461}
+{"call": 59135, "smiles": "c1ccc(N2CCN(Cc3nnnn3-c3ccccc3)CC2)cc1", "score": -1.1877211332321167, "best_so_far": 0.09763296693563461}
+{"call": 59136, "smiles": "O=C(O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1", "score": -1.166764497756958, "best_so_far": 0.09763296693563461}
+{"call": 59137, "smiles": "O=C(Nc1ccc(F)cc1O)c1ccc(-c2ccccc2)cc1", "score": -1.1213659048080444, "best_so_far": 0.09763296693563461}
+{"call": 59138, "smiles": "Clc1ccc(CN2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "score": -1.1973530054092407, "best_so_far": 0.09763296693563461}
+{"call": 59139, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1O", "score": -0.9086063504219055, "best_so_far": 0.09763296693563461}
+{"call": 59140, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9439250826835632, "best_so_far": 0.09763296693563461}
+{"call": 59141, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@@H](c2ccccc2)C1", "score": -1.0467784404754639, "best_so_far": 0.09763296693563461}
+{"call": 59142, "smiles": "Cc1ccc(-c2ccc(NC(=O)c3ccccc3)c(C)c2)cc1", "score": -1.2760496139526367, "best_so_far": 0.09763296693563461}
+{"call": 59143, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9846307635307312, "best_so_far": 0.09763296693563461}
+{"call": 59144, "smiles": "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9582256078720093, "best_so_far": 0.09763296693563461}
+{"call": 59145, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -0.9683375358581543, "best_so_far": 0.09763296693563461}
+{"call": 59146, "smiles": "COc1cc(Cl)ccc1NC(=O)c1ccc(=O)n(C)c1", "score": -1.0856950283050537, "best_so_far": 0.09763296693563461}
+{"call": 59147, "smiles": "O=C(c1ccccc1Br)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9371573328971863, "best_so_far": 0.09763296693563461}
+{"call": 59148, "smiles": "O=C(Nc1ccc(CC(F)(F)F)cc1)c1ccc(F)cc1", "score": -1.1505671739578247, "best_so_far": 0.09763296693563461}
+{"call": 59149, "smiles": "CC(=O)N1CCN(C(=O)NC2CCc3ccccc3C2)CC1", "score": -1.1778295040130615, "best_so_far": 0.09763296693563461}
+{"call": 59150, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9797819256782532, "best_so_far": 0.09763296693563461}
+{"call": 59151, "smiles": "FC(F)(F)c1ccc(CN2CCCC2c2ccccc2)cc1", "score": -1.1229041814804077, "best_so_far": 0.09763296693563461}
+{"call": 59152, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9439698457717896, "best_so_far": 0.09763296693563461}
+{"call": 59153, "smiles": "Cc1nnc(NC(=O)[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)s1", "score": -0.7279285192489624, "best_so_far": 0.09763296693563461}
+{"call": 59154, "smiles": "O=C(Cc1ccccc1Br)NC1CCN(c2ccccc2)CC1", "score": -1.32283616065979, "best_so_far": 0.09763296693563461}
+{"call": 59155, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)s1", "score": -1.1549835205078125, "best_so_far": 0.09763296693563461}
+{"call": 59156, "smiles": "O=C(NCc1ccc(O)cc1)c1ccc2c(c1)OCCO2", "score": -1.4263017177581787, "best_so_far": 0.09763296693563461}
+{"call": 59157, "smiles": "Cc1ccc(C(=O)NS(=O)(=O)c2ccc(F)cc2C)cc1C", "score": -0.9277545213699341, "best_so_far": 0.09763296693563461}
+{"call": 59158, "smiles": "CC1CC[NH+](CC2CC[NH+](Cc3ccc(F)cc3)CC2)CC1", "score": -1.3193858861923218, "best_so_far": 0.09763296693563461}
+{"call": 59159, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nc1)N1CC[C@@H](C2CCOCC2)C1", "score": -0.8185943961143494, "best_so_far": 0.09763296693563461}
+{"call": 59160, "smiles": "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.1556450128555298, "best_so_far": 0.09763296693563461}
+{"call": 59161, "smiles": "Cc1cccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.012787103652954, "best_so_far": 0.09763296693563461}
+{"call": 59162, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)nc1", "score": -1.284488558769226, "best_so_far": 0.09763296693563461}
+{"call": 59163, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.823617696762085, "best_so_far": 0.09763296693563461}
+{"call": 59164, "smiles": "O=C(Nc1coc2ccccc12)c1ccc(-n2cncn2)cc1", "score": -1.085764765739441, "best_so_far": 0.09763296693563461}
+{"call": 59165, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0045216083526611, "best_so_far": 0.09763296693563461}
+{"call": 59166, "smiles": "CN1CCC(C)(NC(=O)c2ccc(C(=O)O)cc2)CC1", "score": -1.4733798503875732, "best_so_far": 0.09763296693563461}
+{"call": 59167, "smiles": "Cc1ccc(NC(=O)c2ccc(C(=O)O)nc2)c(C)c1", "score": -1.1664447784423828, "best_so_far": 0.09763296693563461}
+{"call": 59168, "smiles": "Cn1cc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -1.0665217638015747, "best_so_far": 0.09763296693563461}
+{"call": 59169, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0649259090423584, "best_so_far": 0.09763296693563461}
+{"call": 59170, "smiles": "Cn1cc(C(=O)NCc2ccc(Br)cc2)c2ccccc21", "score": -0.9721038341522217, "best_so_far": 0.09763296693563461}
+{"call": 59171, "smiles": "COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1", "score": -1.3174594640731812, "best_so_far": 0.09763296693563461}
+{"call": 59172, "smiles": "CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCSCC3)cc2)CC1", "score": -1.1450752019882202, "best_so_far": 0.09763296693563461}
+{"call": 59173, "smiles": "CC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1", "score": -1.2345863580703735, "best_so_far": 0.09763296693563461}
+{"call": 59174, "smiles": "O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)CCO2", "score": -1.2137856483459473, "best_so_far": 0.09763296693563461}
+{"call": 59175, "smiles": "O=C(c1cccc(F)c1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9896931648254395, "best_so_far": 0.09763296693563461}
+{"call": 59176, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0227270126342773, "best_so_far": 0.09763296693563461}
+{"call": 59177, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)cc1", "score": -1.1790043115615845, "best_so_far": 0.09763296693563461}
+{"call": 59178, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1883642673492432, "best_so_far": 0.09763296693563461}
+{"call": 59179, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0884273052215576, "best_so_far": 0.09763296693563461}
+{"call": 59180, "smiles": "O=C(C1CCCCCC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.1771693229675293, "best_so_far": 0.09763296693563461}
+{"call": 59181, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0822631120681763, "best_so_far": 0.09763296693563461}
+{"call": 59182, "smiles": "O=C1Cc2cc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc2N1", "score": -0.9298405647277832, "best_so_far": 0.09763296693563461}
+{"call": 59183, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.2989869117736816, "best_so_far": 0.09763296693563461}
+{"call": 59184, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.208535075187683, "best_so_far": 0.09763296693563461}
+{"call": 59185, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9885176420211792, "best_so_far": 0.09763296693563461}
+{"call": 59186, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4326585531234741, "best_so_far": 0.09763296693563461}
+{"call": 59187, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCCCC1", "score": -0.813856840133667, "best_so_far": 0.09763296693563461}
+{"call": 59188, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.363596796989441, "best_so_far": 0.09763296693563461}
+{"call": 59189, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2cc(Br)ccc2[nH]1", "score": -0.9398253560066223, "best_so_far": 0.09763296693563461}
+{"call": 59190, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)N1CCC[NH2+]CC1", "score": -1.081645131111145, "best_so_far": 0.09763296693563461}
+{"call": 59191, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)[C@@H]1CCCC[C@@H]1O", "score": -1.0448029041290283, "best_so_far": 0.09763296693563461}
+{"call": 59192, "smiles": "CN1CCN(c2ccc(C(=O)NC3CCOCC3)cc2)C1=O", "score": -1.2052671909332275, "best_so_far": 0.09763296693563461}
+{"call": 59193, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ncccc1F", "score": -0.8016389608383179, "best_so_far": 0.09763296693563461}
+{"call": 59194, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccncc1F", "score": -0.8812812566757202, "best_so_far": 0.09763296693563461}
+{"call": 59195, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5251797437667847, "best_so_far": 0.09763296693563461}
+{"call": 59196, "smiles": "Cc1ccc(-c2ccc(C(=O)N3CCc4cc(N)ccc4C3)cc2)cc1", "score": -0.6697952747344971, "best_so_far": 0.09763296693563461}
+{"call": 59197, "smiles": "O=C(c1ccccc1)N1CCC(C(O)=NCc2ccc(O)cc2)CC1", "score": -1.171998143196106, "best_so_far": 0.09763296693563461}
+{"call": 59198, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -0.955710232257843, "best_so_far": 0.09763296693563461}
+{"call": 59199, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9713125228881836, "best_so_far": 0.09763296693563461}
+{"call": 59200, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9835802912712097, "best_so_far": 0.09763296693563461}
+{"call": 59201, "smiles": "O=C(NCc1ccc([O-])cc1)c1ccc2c(c1)OCCO2", "score": -1.5357904434204102, "best_so_far": 0.09763296693563461}
+{"call": 59202, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1607366800308228, "best_so_far": 0.09763296693563461}
+{"call": 59203, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -1.0120465755462646, "best_so_far": 0.09763296693563461}
+{"call": 59204, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2cccc(F)c2)CC1", "score": -0.8634806871414185, "best_so_far": 0.09763296693563461}
+{"call": 59205, "smiles": "O=C(c1ccccc1O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.1897791624069214, "best_so_far": 0.09763296693563461}
+{"call": 59206, "smiles": "Cc1cccc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1", "score": -1.0909374952316284, "best_so_far": 0.09763296693563461}
+{"call": 59207, "smiles": "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)cc1", "score": -1.139288067817688, "best_so_far": 0.09763296693563461}
+{"call": 59208, "smiles": "O=C(NCc1ccc(Br)cc1)c1cc2ccc(F)cc2s1", "score": -0.8361635208129883, "best_so_far": 0.09763296693563461}
+{"call": 59209, "smiles": "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cc1", "score": -1.159395694732666, "best_so_far": 0.09763296693563461}
+{"call": 59210, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)C1", "score": -1.1307193040847778, "best_so_far": 0.09763296693563461}
+{"call": 59211, "smiles": "Cn1cc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "score": -1.0615105628967285, "best_so_far": 0.09763296693563461}
+{"call": 59212, "smiles": "Cc1nc2cccc(C(=O)NCc3cccc(F)c3)c2[nH]1", "score": -0.8852234482765198, "best_so_far": 0.09763296693563461}
+{"call": 59213, "smiles": "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)cc1", "score": -1.139290690422058, "best_so_far": 0.09763296693563461}
+{"call": 59214, "smiles": "O=C(NCc1ccc(F)cc1)c1c[nH]c2ccc(Cl)cc12", "score": -0.9318611025810242, "best_so_far": 0.09763296693563461}
+{"call": 59215, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(F)c1", "score": -1.3602650165557861, "best_so_far": 0.09763296693563461}
+{"call": 59216, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nc1", "score": -0.9065284729003906, "best_so_far": 0.09763296693563461}
+{"call": 59217, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0274261236190796, "best_so_far": 0.09763296693563461}
+{"call": 59218, "smiles": "C[NH+]1CC[C@H](NC(=O)c2ccc(-c3ccc(F)cc3)o2)C1", "score": -1.24652099609375, "best_so_far": 0.09763296693563461}
+{"call": 59219, "smiles": "Cc1cccc(C(=O)NCc2ccc3nc(C)[nH]c3c2)c1", "score": -1.0197068452835083, "best_so_far": 0.09763296693563461}
+{"call": 59220, "smiles": "Cc1cccc(C(=O)NCc2ccc3oc(C)nc3c2)c1", "score": -1.1602433919906616, "best_so_far": 0.09763296693563461}
+{"call": 59221, "smiles": "O=C(c1cccc(F)c1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -1.0516040325164795, "best_so_far": 0.09763296693563461}
+{"call": 59222, "smiles": "O=C(c1cccc(O)c1)N1CCN(Cc2ccccc2F)CC1", "score": -1.132020354270935, "best_so_far": 0.09763296693563461}
+{"call": 59223, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.4649525284767151, "best_so_far": 0.09763296693563461}
+{"call": 59224, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3881172239780426, "best_so_far": 0.09763296693563461}
+{"call": 59225, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6060696244239807, "best_so_far": 0.09763296693563461}
+{"call": 59226, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6012951731681824, "best_so_far": 0.09763296693563461}
+{"call": 59227, "smiles": "O=C(c1ccc(-c2ccc(Br)cc2)cc1)N1CCOC2(CCOCC2)C1", "score": -1.0900262594223022, "best_so_far": 0.09763296693563461}
+{"call": 59228, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)nc1)N1CCOC2(CCCCC2)C1", "score": -1.0798141956329346, "best_so_far": 0.09763296693563461}
+{"call": 59229, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCOC2(CCOCC2)C1", "score": -1.1722831726074219, "best_so_far": 0.09763296693563461}
+{"call": 59230, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCc2cc(Cl)ccc2C1", "score": -0.5229554772377014, "best_so_far": 0.09763296693563461}
+{"call": 59231, "smiles": "Cc1cccnc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9221331477165222, "best_so_far": 0.09763296693563461}
+{"call": 59232, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617114067077637, "best_so_far": 0.09763296693563461}
+{"call": 59233, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8407801389694214, "best_so_far": 0.09763296693563461}
+{"call": 59234, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0850411653518677, "best_so_far": 0.09763296693563461}
+{"call": 59235, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(N)cc3)ccc2o1", "score": -1.222748875617981, "best_so_far": 0.09763296693563461}
+{"call": 59236, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)cc1", "score": -0.9365155100822449, "best_so_far": 0.09763296693563461}
+{"call": 59237, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2ccc(F)cc2[nH]1", "score": -1.1545618772506714, "best_so_far": 0.09763296693563461}
+{"call": 59238, "smiles": "Nc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)sc2c1", "score": -0.8789211511611938, "best_so_far": 0.09763296693563461}
+{"call": 59239, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2cccc(F)c2)CC1", "score": -0.8768912553787231, "best_so_far": 0.09763296693563461}
+{"call": 59240, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2cccc(F)c2)CC1", "score": -0.870040774345398, "best_so_far": 0.09763296693563461}
+{"call": 59241, "smiles": "O=C(C1CCCc2ccccc21)N1CCN(Cc2cccc(F)c2)CC1", "score": -0.7475833892822266, "best_so_far": 0.09763296693563461}
+{"call": 59242, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -0.8105770945549011, "best_so_far": 0.09763296693563461}
+{"call": 59243, "smiles": "Cc1ccncc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8892284631729126, "best_so_far": 0.09763296693563461}
+{"call": 59244, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8068551421165466, "best_so_far": 0.09763296693563461}
+{"call": 59245, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1F", "score": -0.8574745655059814, "best_so_far": 0.09763296693563461}
+{"call": 59246, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ncccc1F", "score": -0.8574643135070801, "best_so_far": 0.09763296693563461}
+{"call": 59247, "smiles": "Cn1cc(C(=O)NCc2cccc(Cl)c2)c2ccccc21", "score": -1.000440239906311, "best_so_far": 0.09763296693563461}
+{"call": 59248, "smiles": "Cc1cccc(CNC(=O)c2csc3ccc(Br)cc23)c1", "score": -0.8620334267616272, "best_so_far": 0.09763296693563461}
+{"call": 59249, "smiles": "Cn1cc(C(=O)NCc2cccc(F)c2)c2ccccc21", "score": -1.0633528232574463, "best_so_far": 0.09763296693563461}
+{"call": 59250, "smiles": "Cc1cccc(CNC(=O)c2c[nH]c3ccc(Cl)cc23)c1", "score": -1.0020320415496826, "best_so_far": 0.09763296693563461}
+{"call": 59251, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(F)cc1", "score": -1.387253761291504, "best_so_far": 0.09763296693563461}
+{"call": 59252, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.2830663919448853, "best_so_far": 0.09763296693563461}
+{"call": 59253, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023234128952026, "best_so_far": 0.09763296693563461}
+{"call": 59254, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1023155450820923, "best_so_far": 0.09763296693563461}
+{"call": 59255, "smiles": "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(F)cc3)C2)s1", "score": -0.7999204397201538, "best_so_far": 0.09763296693563461}
+{"call": 59256, "smiles": "Clc1ccc([NH+]2CCCCC2)c(Br)c1", "score": -1.3778817653656006, "best_so_far": 0.09763296693563461}
+{"call": 59257, "smiles": "Cc1nc(C[NH+]2CCN(C(=O)c3ccc(Cl)o3)CC2)cs1", "score": -0.9467750787734985, "best_so_far": 0.09763296693563461}
+{"call": 59258, "smiles": "O=C(c1ccc(F)cc1)N1CCCC(C(O)=NCc2ccccc2)C1", "score": -1.0868626832962036, "best_so_far": 0.09763296693563461}
+{"call": 59259, "smiles": "O=C(Nc1cccc(O)c1)[C@H]1C[C@H](c2ccc(F)cc2)C1", "score": -1.2264692783355713, "best_so_far": 0.09763296693563461}
+{"call": 59260, "smiles": "O=C(Cc1ccccc1)NC1CCN(c2ccccc2F)CC1", "score": -1.2752190828323364, "best_so_far": 0.09763296693563461}
+{"call": 59261, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1679487228393555, "best_so_far": 0.09763296693563461}
+{"call": 59262, "smiles": "Cc1ncccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.105802297592163, "best_so_far": 0.09763296693563461}
+{"call": 59263, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.8261001110076904, "best_so_far": 0.09763296693563461}
+{"call": 59264, "smiles": "Oc1cc(OCc2ccccc2)cc(-c2ccccc2)c1O", "score": -1.4108651876449585, "best_so_far": 0.09763296693563461}
+{"call": 59265, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.175811529159546, "best_so_far": 0.09763296693563461}
+{"call": 59266, "smiles": "CC(=O)Oc1ccc(OCc2ccccc2)cc1", "score": -1.7080657482147217, "best_so_far": 0.09763296693563461}
+{"call": 59267, "smiles": "O=C(NCc1ccc(Br)cn1)c1cc2ccc(Br)cc2s1", "score": -0.6287687420845032, "best_so_far": 0.09763296693563461}
+{"call": 59268, "smiles": "O=C(c1ccc(-c2ccc(Br)cc2)cc1)N1CCC(CO)CC1", "score": -1.0733484029769897, "best_so_far": 0.09763296693563461}
+{"call": 59269, "smiles": "CC(C)c1ccc(Br)cc1NC(=O)[C@H]1CC12CCCCC2", "score": -0.8824643492698669, "best_so_far": 0.09763296693563461}
+{"call": 59270, "smiles": "C[C@H]1C[NH2+]CCN1c1ccc(NC(=O)c2ccc(Br)cc2)cc1", "score": -0.9315789937973022, "best_so_far": 0.09763296693563461}
+{"call": 59271, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)co1", "score": -1.052106261253357, "best_so_far": 0.09763296693563461}
+{"call": 59272, "smiles": "Fc1cccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1", "score": -1.3476743698120117, "best_so_far": 0.09763296693563461}
+{"call": 59273, "smiles": "Cc1ccccc1CC(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.4682132005691528, "best_so_far": 0.09763296693563461}
+{"call": 59274, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCOC[C@@H]1C1CCCCC1", "score": -0.9629966616630554, "best_so_far": 0.09763296693563461}
+{"call": 59275, "smiles": "Nc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -0.9991691708564758, "best_so_far": 0.09763296693563461}
+{"call": 59276, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1", "score": -0.9333863258361816, "best_so_far": 0.09763296693563461}
+{"call": 59277, "smiles": "O=C(Nc1ccc2occc2c1)c1ccc(-c2ncco2)cc1", "score": -1.1787198781967163, "best_so_far": 0.09763296693563461}
+{"call": 59278, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCO[C@H]1c1ccc(Cl)cc1", "score": -1.1417059898376465, "best_so_far": 0.09763296693563461}
+{"call": 59279, "smiles": "Cc1ccc(NC(=O)C(=O)Nc2cnn(C)c2)c(C)c1", "score": -1.3652307987213135, "best_so_far": 0.09763296693563461}
+{"call": 59280, "smiles": "CN(C)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1", "score": -1.2303720712661743, "best_so_far": 0.09763296693563461}
+{"call": 59281, "smiles": "Cn1ccc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)c1", "score": -1.321116328239441, "best_so_far": 0.09763296693563461}
+{"call": 59282, "smiles": "O=C(Nc1ccc(Br)cc1)Nc1ccc2c(c1)CCCO2", "score": -1.3685431480407715, "best_so_far": 0.09763296693563461}
+{"call": 59283, "smiles": "C[C@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "score": -1.268402099609375, "best_so_far": 0.09763296693563461}
+{"call": 59284, "smiles": "Cc1cc(O)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1", "score": -1.0080115795135498, "best_so_far": 0.09763296693563461}
+{"call": 59285, "smiles": "Cn1ccc(NC(=O)[C@@H]2CCO[C@@H]2c2ccc(Br)cc2)n1", "score": -1.0741151571273804, "best_so_far": 0.09763296693563461}
+{"call": 59286, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.278313159942627, "best_so_far": 0.09763296693563461}
+{"call": 59287, "smiles": "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cn1", "score": -1.0513381958007812, "best_so_far": 0.09763296693563461}
+{"call": 59288, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)OCCO2", "score": -1.2146518230438232, "best_so_far": 0.09763296693563461}
+{"call": 59289, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "score": -0.8485344052314758, "best_so_far": 0.09763296693563461}
+{"call": 59290, "smiles": "Cc1cccc(CNC(=O)C(=O)N2CCC[C@@H](C)C2)c1", "score": -1.4461053609848022, "best_so_far": 0.09763296693563461}
+{"call": 59291, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Cl)nc1", "score": -0.8958187699317932, "best_so_far": 0.09763296693563461}
+{"call": 59292, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2F)C1)c1ccc(F)cc1", "score": -1.064893126487732, "best_so_far": 0.09763296693563461}
+{"call": 59293, "smiles": "O=C(NC1(c2cccc(Br)c2)CCC1)c1ccc(F)cc1", "score": -1.1142717599868774, "best_so_far": 0.09763296693563461}
+{"call": 59294, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.2224586009979248, "best_so_far": 0.09763296693563461}
+{"call": 59295, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(O)cc1O", "score": -1.2993499040603638, "best_so_far": 0.09763296693563461}
+{"call": 59296, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1ccc(O)cc1O", "score": -1.206403374671936, "best_so_far": 0.09763296693563461}
+{"call": 59297, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1cccc(Br)c1", "score": -0.9493256211280823, "best_so_far": 0.09763296693563461}
+{"call": 59298, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -0.9867851138114929, "best_so_far": 0.09763296693563461}
+{"call": 59299, "smiles": "CC(C)c1ccc(NC(=O)[C@H]2CCS(=O)(=O)C2)cc1", "score": -1.5312734842300415, "best_so_far": 0.09763296693563461}
+{"call": 59300, "smiles": "CC(C)[NH+]1CCC(CNC(=O)c2ccc[nH]2)CC1", "score": -1.5958713293075562, "best_so_far": 0.09763296693563461}
+{"call": 59301, "smiles": "Cc1cc(N)cc(N)c1NC(=O)c1ccc(C(C)C)cc1", "score": -0.7697471380233765, "best_so_far": 0.09763296693563461}
+{"call": 59302, "smiles": "Cc1cc(F)cc(F)c1C(=O)Nc1ccc(C(C)C)cc1", "score": -0.7558065056800842, "best_so_far": 0.09763296693563461}
+{"call": 59303, "smiles": "CN1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "score": -1.2000495195388794, "best_so_far": 0.09763296693563461}
+{"call": 59304, "smiles": "Cc1cc(O)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.2585450410842896, "best_so_far": 0.09763296693563461}
+{"call": 59305, "smiles": "O=C(N[C@@H]1CCC[NH+](C2CCCCCC2)C1)c1ccc(F)cc1", "score": -1.1518253087997437, "best_so_far": 0.09763296693563461}
+{"call": 59306, "smiles": "Cc1ccccc1C(=O)N1CCC(Nc2ccc(Cl)cc2)CC1", "score": -1.0922075510025024, "best_so_far": 0.09763296693563461}
+{"call": 59307, "smiles": "c1cnn(C2CC[NH+](Cc3ccc(N4CCOCC4)cc3)CC2)c1", "score": -1.3065032958984375, "best_so_far": 0.09763296693563461}
+{"call": 59308, "smiles": "COc1ccc(C[NH+]2CCN(C(=O)C(C)(C)F)CC2)cc1", "score": -1.3102364540100098, "best_so_far": 0.09763296693563461}
+{"call": 59309, "smiles": "Cc1ncncc1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8053887486457825, "best_so_far": 0.09763296693563461}
+{"call": 59310, "smiles": "CC(=O)Nc1ccc(N2CCN(CC(F)(F)F)CC2)cc1", "score": -1.2380250692367554, "best_so_far": 0.09763296693563461}
+{"call": 59311, "smiles": "C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.0779781341552734, "best_so_far": 0.09763296693563461}
+{"call": 59312, "smiles": "Cc1ccc(C(=O)N2CCN(C(C)c3ccccc3)CC2)cc1", "score": -1.1447926759719849, "best_so_far": 0.09763296693563461}
+{"call": 59313, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8820648193359375, "best_so_far": 0.09763296693563461}
+{"call": 59314, "smiles": "COc1ccc(C(=O)NCC(O)=NC2CCC(C)CC2)cc1", "score": -1.3705095052719116, "best_so_far": 0.09763296693563461}
+{"call": 59315, "smiles": "Cc1ccccc1NC(=O)c1cn(-c2ccc(Cl)cc2)nc1C", "score": -0.6989258527755737, "best_so_far": 0.09763296693563461}
+{"call": 59316, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9618480205535889, "best_so_far": 0.09763296693563461}
+{"call": 59317, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)C1", "score": -1.0680499076843262, "best_so_far": 0.09763296693563461}
+{"call": 59318, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.1402790546417236, "best_so_far": 0.09763296693563461}
+{"call": 59319, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9553099870681763, "best_so_far": 0.09763296693563461}
+{"call": 59320, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.3123122453689575, "best_so_far": 0.09763296693563461}
+{"call": 59321, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.0420057773590088, "best_so_far": 0.09763296693563461}
+{"call": 59322, "smiles": "CC(O)(CNC(=O)c1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2695797681808472, "best_so_far": 0.09763296693563461}
+{"call": 59323, "smiles": "Cc1cc(Cl)cc(C(=O)Nc2ccc(C(C)C)cc2)c1O", "score": -0.8011924028396606, "best_so_far": 0.09763296693563461}
+{"call": 59324, "smiles": "CC(C)c1ccc(C(=O)NC2CC2N2CCCCC2)cc1", "score": -1.1459195613861084, "best_so_far": 0.09763296693563461}
+{"call": 59325, "smiles": "CC(C)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1", "score": -1.2037500143051147, "best_so_far": 0.09763296693563461}
+{"call": 59326, "smiles": "CC(C)c1ccc(NC(=O)[C@H]2CCS(=O)(=O)C2)cc1", "score": -1.5258588790893555, "best_so_far": 0.09763296693563461}
+{"call": 59327, "smiles": "CC(C)c1ccc(NC(=O)c2ccc(F)c(Cl)c2)c(Cl)c1", "score": -0.49094027280807495, "best_so_far": 0.09763296693563461}
+{"call": 59328, "smiles": "CC(C)c1ccc(C(=O)N[C@@H]2CCC3(CCCC3)C2)cc1", "score": -1.322109580039978, "best_so_far": 0.09763296693563461}
+{"call": 59329, "smiles": "Cc1cc(O)ccc1C(=O)N[C@H]1CC[NH+](C)C[C@H]1C(C)C", "score": -0.9157782793045044, "best_so_far": 0.09763296693563461}
+{"call": 59330, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(O)cc2Br)C[C@@H]1C", "score": -0.7187227606773376, "best_so_far": 0.09763296693563461}
+{"call": 59331, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ncccc1Cl", "score": -0.7438442707061768, "best_so_far": 0.09763296693563461}
+{"call": 59332, "smiles": "Nc1cccnc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8362283110618591, "best_so_far": 0.09763296693563461}
+{"call": 59333, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)C1CCCCC1", "score": -1.1059558391571045, "best_so_far": 0.09763296693563461}
+{"call": 59334, "smiles": "O=C(N[C@H]1CCCC[C@@H]1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9490075707435608, "best_so_far": 0.09763296693563461}
+{"call": 59335, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(F)cc3s2)cc1", "score": -0.9692054986953735, "best_so_far": 0.09763296693563461}
+{"call": 59336, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]c(C)nc3c2)cn1", "score": -0.9121513962745667, "best_so_far": 0.09763296693563461}
+{"call": 59337, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(F)cc3s2)cc1", "score": -0.9985851645469666, "best_so_far": 0.09763296693563461}
+{"call": 59338, "smiles": "Cc1cccc(CNC(=O)N2CCc3sc(C)nc3C2)c1", "score": -0.7858936190605164, "best_so_far": 0.09763296693563461}
+{"call": 59339, "smiles": "Cc1ccc(C(=O)NCCCc2ccc(Br)cc2)cc1[NH3+]", "score": -1.1472567319869995, "best_so_far": 0.09763296693563461}
+{"call": 59340, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.1308411359786987, "best_so_far": 0.09763296693563461}
+{"call": 59341, "smiles": "O=C(NCCCc1ccc(Br)cc1)c1ccc(Cl)c(F)c1", "score": -0.9507442116737366, "best_so_far": 0.09763296693563461}
+{"call": 59342, "smiles": "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1cccc(O)c1", "score": -1.4255256652832031, "best_so_far": 0.09763296693563461}
+{"call": 59343, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8343411087989807, "best_so_far": 0.09763296693563461}
+{"call": 59344, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1Br", "score": -1.0234614610671997, "best_so_far": 0.09763296693563461}
+{"call": 59345, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.2991856336593628, "best_so_far": 0.09763296693563461}
+{"call": 59346, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9721269011497498, "best_so_far": 0.09763296693563461}
+{"call": 59347, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9741173386573792, "best_so_far": 0.09763296693563461}
+{"call": 59348, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.9623904824256897, "best_so_far": 0.09763296693563461}
+{"call": 59349, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700041055679321, "best_so_far": 0.09763296693563461}
+{"call": 59350, "smiles": "Cc1cccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)c1", "score": -1.2114372253417969, "best_so_far": 0.09763296693563461}
+{"call": 59351, "smiles": "Cc1ccc(C(=O)Nc2cc(C(C)C)ccc2Cl)cc1O", "score": -0.9068165421485901, "best_so_far": 0.09763296693563461}
+{"call": 59352, "smiles": "CC(C)c1ccc(NC(=O)c2ccc(F)c(Br)c2)c(F)c1", "score": -0.5429323315620422, "best_so_far": 0.09763296693563461}
+{"call": 59353, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(C(C)C)C2=O)ccc1N", "score": -0.9728387594223022, "best_so_far": 0.09763296693563461}
+{"call": 59354, "smiles": "Cc1ccc(C(C)C)cc1NC(=O)c1ccc(F)c(Br)c1", "score": -0.664708137512207, "best_so_far": 0.09763296693563461}
+{"call": 59355, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)C)[C@H](C)C2)c(Br)c1", "score": -0.7238621711730957, "best_so_far": 0.09763296693563461}
+{"call": 59356, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2F)C[C@H]1C", "score": -0.5870444178581238, "best_so_far": 0.09763296693563461}
+{"call": 59357, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2Cl)C[C@@H]1C", "score": -0.6047283411026001, "best_so_far": 0.09763296693563461}
+{"call": 59358, "smiles": "CC(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2Br)C[C@@H]1C", "score": -0.48877203464508057, "best_so_far": 0.09763296693563461}
+{"call": 59359, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9175222516059875, "best_so_far": 0.09763296693563461}
+{"call": 59360, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9414597153663635, "best_so_far": 0.09763296693563461}
+{"call": 59361, "smiles": "Cc1ncccc1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8548530340194702, "best_so_far": 0.09763296693563461}
+{"call": 59362, "smiles": "O=C(Nc1ncccc1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.822982907295227, "best_so_far": 0.09763296693563461}
+{"call": 59363, "smiles": "O=C(NCc1cccc(F)c1)c1cc2ccc(Cl)cc2s1", "score": -0.8608306646347046, "best_so_far": 0.09763296693563461}
+{"call": 59364, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(Br)c3)cc2[nH]1", "score": -0.8563641905784607, "best_so_far": 0.09763296693563461}
+{"call": 59365, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(Cl)c3)cc2[nH]1", "score": -0.8777934312820435, "best_so_far": 0.09763296693563461}
+{"call": 59366, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(C)sc3c2)c1", "score": -0.938119113445282, "best_so_far": 0.09763296693563461}
+{"call": 59367, "smiles": "CC(C)c1ccc(NC(=O)c2c(O)cc(Cl)cc2Cl)cc1", "score": -0.6006536483764648, "best_so_far": 0.09763296693563461}
+{"call": 59368, "smiles": "Cc1cc(C(=O)Nc2ccc(C(C)C)cc2)c(Br)cc1Br", "score": -0.5507925748825073, "best_so_far": 0.09763296693563461}
+{"call": 59369, "smiles": "CC(C)c1ccc(NC(=O)c2cc(F)c(F)cc2F)cc1", "score": -0.5899820923805237, "best_so_far": 0.09763296693563461}
+{"call": 59370, "smiles": "CC(C)c1ccc(NC(=O)c2cc(F)c(Br)cc2Cl)cc1", "score": -0.4151371121406555, "best_so_far": 0.09763296693563461}
+{"call": 59371, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nn1", "score": -0.7234492301940918, "best_so_far": 0.09763296693563461}
+{"call": 59372, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)nn1", "score": -0.8500524759292603, "best_so_far": 0.09763296693563461}
+{"call": 59373, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)nn1", "score": -0.9487065672874451, "best_so_far": 0.09763296693563461}
+{"call": 59374, "smiles": "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8512701988220215, "best_so_far": 0.09763296693563461}
+{"call": 59375, "smiles": "O=C(Nc1ncccc1Br)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8312454223632812, "best_so_far": 0.09763296693563461}
+{"call": 59376, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.932216465473175, "best_so_far": 0.09763296693563461}
+{"call": 59377, "smiles": "Nc1cccnc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8140214681625366, "best_so_far": 0.09763296693563461}
+{"call": 59378, "smiles": "Cc1nccnc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.7568514347076416, "best_so_far": 0.09763296693563461}
+{"call": 59379, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9439616799354553, "best_so_far": 0.09763296693563461}
+{"call": 59380, "smiles": "Cc1nc2ncc(C(=O)NCc3ccc(F)cc3)cc2o1", "score": -0.9851012825965881, "best_so_far": 0.09763296693563461}
+{"call": 59381, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cn1", "score": -0.9094886779785156, "best_so_far": 0.09763296693563461}
+{"call": 59382, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2o1", "score": -1.1961781978607178, "best_so_far": 0.09763296693563461}
+{"call": 59383, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1", "score": -1.097630500793457, "best_so_far": 0.09763296693563461}
+{"call": 59384, "smiles": "CC1CC(NCc2ccc(Cl)cc2)CCN1c1ccccc1", "score": -1.1150819063186646, "best_so_far": 0.09763296693563461}
+{"call": 59385, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.0741044282913208, "best_so_far": 0.09763296693563461}
+{"call": 59386, "smiles": "Oc1ccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)cc1", "score": -1.3967617750167847, "best_so_far": 0.09763296693563461}
+{"call": 59387, "smiles": "COc1ccccc1CC(=O)N[C@H]1CCC2(CCCC2)C1", "score": -1.5506961345672607, "best_so_far": 0.09763296693563461}
+{"call": 59388, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.7995584011077881, "best_so_far": 0.09763296693563461}
+{"call": 59389, "smiles": "O=C(CN1CCCC(C(O)=NC2CC2)C1)Nc1ccc(O)cc1", "score": -1.2860842943191528, "best_so_far": 0.09763296693563461}
+{"call": 59390, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(F)c1", "score": -1.1464533805847168, "best_so_far": 0.09763296693563461}
+{"call": 59391, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9239510297775269, "best_so_far": 0.09763296693563461}
+{"call": 59392, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -1.0131888389587402, "best_so_far": 0.09763296693563461}
+{"call": 59393, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.146409511566162, "best_so_far": 0.09763296693563461}
+{"call": 59394, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.059177041053772, "best_so_far": 0.09763296693563461}
+{"call": 59395, "smiles": "Cn1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cn1", "score": -0.9984719753265381, "best_so_far": 0.09763296693563461}
+{"call": 59396, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.392363429069519, "best_so_far": 0.09763296693563461}
+{"call": 59397, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(O)cc1", "score": -1.4918739795684814, "best_so_far": 0.09763296693563461}
+{"call": 59398, "smiles": "O=C(Nc1ccc(-n2cccn2)cc1)c1cc2ccccc2[nH]1", "score": -1.1349788904190063, "best_so_far": 0.09763296693563461}
+{"call": 59399, "smiles": "O=CNC[C@@H](O)Cc1ccc(Br)cc1", "score": -1.702120304107666, "best_so_far": 0.09763296693563461}
+{"call": 59400, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "score": -0.9669599533081055, "best_so_far": 0.09763296693563461}
+{"call": 59401, "smiles": "CN(Cc1ccc(-c2ccccc2)cc1)c1nc2ccccc2o1", "score": -1.115275502204895, "best_so_far": 0.09763296693563461}
+{"call": 59402, "smiles": "CC1CCN(C(=O)Nc2ccc(CC(F)(F)F)cc2)CC1", "score": -1.1303638219833374, "best_so_far": 0.09763296693563461}
+{"call": 59403, "smiles": "O=C(N[C@H]1CC12CCCCC2)N1CCN(c2ccccc2)CC1", "score": -1.3384095430374146, "best_so_far": 0.09763296693563461}
+{"call": 59404, "smiles": "O=C(NC1CCCCC1)c1ccc(Cl)cc1O", "score": -1.4474657773971558, "best_so_far": 0.09763296693563461}
+{"call": 59405, "smiles": "O=C1Cc2cc(C(=O)NC[C@H]3CCCCO3)ccc2N1", "score": -1.4446015357971191, "best_so_far": 0.09763296693563461}
+{"call": 59406, "smiles": "C[NH+]1CCc2sc(C(=O)NCCc3ccccc3)cc2C1", "score": -1.1648703813552856, "best_so_far": 0.09763296693563461}
+{"call": 59407, "smiles": "CCOc1ccc(NC(=O)C2CCN(C)C2)cc1", "score": -1.6286746263504028, "best_so_far": 0.09763296693563461}
+{"call": 59408, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1)N1CC[NH+]2CCC[C@H]2C1", "score": -1.1294341087341309, "best_so_far": 0.09763296693563461}
+{"call": 59409, "smiles": "[O-]c1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3958141803741455, "best_so_far": 0.09763296693563461}
+{"call": 59410, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC(N2CCCC2=O)CC1", "score": -0.995850682258606, "best_so_far": 0.09763296693563461}
+{"call": 59411, "smiles": "Nc1ccc(C(=O)NCc2ccn3nccc3c2)cc1F", "score": -1.0658258199691772, "best_so_far": 0.09763296693563461}
+{"call": 59412, "smiles": "Cc1ccc(C[NH+]2CCC(NC(=O)CC(C)C)CC2)cc1", "score": -1.509204626083374, "best_so_far": 0.09763296693563461}
+{"call": 59413, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)on1", "score": -0.8450870513916016, "best_so_far": 0.09763296693563461}
+{"call": 59414, "smiles": "NS(=O)(=O)c1ccc(C[NH+]2CCC[C@@H]2c2ccc(F)cc2)cc1", "score": -1.22748601436615, "best_so_far": 0.09763296693563461}
+{"call": 59415, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5095107555389404, "best_so_far": 0.09763296693563461}
+{"call": 59416, "smiles": "O=C(C[S+]([O-])Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1", "score": -1.126718521118164, "best_so_far": 0.09763296693563461}
+{"call": 59417, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc[nH]2)CC1", "score": -1.0524647235870361, "best_so_far": 0.09763296693563461}
+{"call": 59418, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1", "score": -0.8870726823806763, "best_so_far": 0.09763296693563461}
+{"call": 59419, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(F)cc2)C1", "score": -1.319848656654358, "best_so_far": 0.09763296693563461}
+{"call": 59420, "smiles": "Cc1cc(C(=O)NCC(=O)c2ccccc2)ccc1O", "score": -1.4638340473175049, "best_so_far": 0.09763296693563461}
+{"call": 59421, "smiles": "Cc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.3728212118148804, "best_so_far": 0.09763296693563461}
+{"call": 59422, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.2032945156097412, "best_so_far": 0.09763296693563461}
+{"call": 59423, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3O)CC2)cc1", "score": -1.2169307470321655, "best_so_far": 0.09763296693563461}
+{"call": 59424, "smiles": "CC1(C)CCC[C@@H]1NC(=O)c1ccc(N2CCCC2=O)cc1", "score": -1.108811378479004, "best_so_far": 0.09763296693563461}
+{"call": 59425, "smiles": "Clc1ccc(N2CCC([NH2+]Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0145349502563477, "best_so_far": 0.09763296693563461}
+{"call": 59426, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.2045977115631104, "best_so_far": 0.09763296693563461}
+{"call": 59427, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.0877444744110107, "best_so_far": 0.09763296693563461}
+{"call": 59428, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(O)c1", "score": -1.3836742639541626, "best_so_far": 0.09763296693563461}
+{"call": 59429, "smiles": "CC(C)(CC(=O)NCc1ccccc1)c1ccc(Cl)cc1", "score": -1.4973132610321045, "best_so_far": 0.09763296693563461}
+{"call": 59430, "smiles": "Cc1ccc(N[C@H]2CCN(Cc3ccccc3)C2=O)cc1", "score": -1.49442458152771, "best_so_far": 0.09763296693563461}
+{"call": 59431, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0536128282546997, "best_so_far": 0.09763296693563461}
+{"call": 59432, "smiles": "Nc1ccc(NC(=O)C2(c3ccc(F)cc3)CCC2)cc1", "score": -1.3931195735931396, "best_so_far": 0.09763296693563461}
+{"call": 59433, "smiles": "O=C(NCCc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1", "score": -1.5294673442840576, "best_so_far": 0.09763296693563461}
+{"call": 59434, "smiles": "C[C@@H]1C[NH+](CCNC(=O)c2cc(Cl)ccc2F)C[C@H](C)O1", "score": -1.0345855951309204, "best_so_far": 0.09763296693563461}
+{"call": 59435, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.1417065858840942, "best_so_far": 0.09763296693563461}
+{"call": 59436, "smiles": "Cn1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)cn1", "score": -0.9511400461196899, "best_so_far": 0.09763296693563461}
+{"call": 59437, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.063660740852356, "best_so_far": 0.09763296693563461}
+{"call": 59438, "smiles": "Cc1cc(Br)ccc1Nc1ccc(C(=O)N2CCOCC2)cc1", "score": -1.1442844867706299, "best_so_far": 0.09763296693563461}
+{"call": 59439, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nc1", "score": -0.8595637083053589, "best_so_far": 0.09763296693563461}
+{"call": 59440, "smiles": "C[C@@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0681806802749634, "best_so_far": 0.09763296693563461}
+{"call": 59441, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.1280536651611328, "best_so_far": 0.09763296693563461}
+{"call": 59442, "smiles": "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.5130356550216675, "best_so_far": 0.09763296693563461}
+{"call": 59443, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1)c1ccc2nc[nH]c2c1", "score": -1.0739762783050537, "best_so_far": 0.09763296693563461}
+{"call": 59444, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)[nH]1", "score": -1.145018219947815, "best_so_far": 0.09763296693563461}
+{"call": 59445, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0700327157974243, "best_so_far": 0.09763296693563461}
+{"call": 59446, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.1887699365615845, "best_so_far": 0.09763296693563461}
+{"call": 59447, "smiles": "Cc1ccc(N2CCN(C(=O)[C@@H](C#N)c3ccc(Cl)cc3)CC2)cc1", "score": -0.8041786551475525, "best_so_far": 0.09763296693563461}
+{"call": 59448, "smiles": "[NH3+][C@H](CCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1", "score": -0.7190243005752563, "best_so_far": 0.09763296693563461}
+{"call": 59449, "smiles": "O=C([O-])[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -0.9560057520866394, "best_so_far": 0.09763296693563461}
+{"call": 59450, "smiles": "Cc1ccc(CCN=C(O)CN2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.165478229522705, "best_so_far": 0.09763296693563461}
+{"call": 59451, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8842431902885437, "best_so_far": 0.09763296693563461}
+{"call": 59452, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2F)C1)c1ccc(F)cn1", "score": -0.9755614399909973, "best_so_far": 0.09763296693563461}
+{"call": 59453, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.964597761631012, "best_so_far": 0.09763296693563461}
+{"call": 59454, "smiles": "[NH3+]c1ccc(C(=O)Nc2ccc(-c3ccccc3F)cc2)cc1", "score": -1.2169724702835083, "best_so_far": 0.09763296693563461}
+{"call": 59455, "smiles": "CC(c1ccccc1)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.190369963645935, "best_so_far": 0.09763296693563461}
+{"call": 59456, "smiles": "CC(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccnc2)CC1", "score": -0.923985481262207, "best_so_far": 0.09763296693563461}
+{"call": 59457, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.998074471950531, "best_so_far": 0.09763296693563461}
+{"call": 59458, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.0666319131851196, "best_so_far": 0.09763296693563461}
+{"call": 59459, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1729199886322021, "best_so_far": 0.09763296693563461}
+{"call": 59460, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9791514277458191, "best_so_far": 0.09763296693563461}
+{"call": 59461, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -1.0391006469726562, "best_so_far": 0.09763296693563461}
+{"call": 59462, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)on1", "score": -1.1689977645874023, "best_so_far": 0.09763296693563461}
+{"call": 59463, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.1754146814346313, "best_so_far": 0.09763296693563461}
+{"call": 59464, "smiles": "Cc1ccc(N2CCC(NCc3ccc(O)cc3)CC2)cc1", "score": -1.3299535512924194, "best_so_far": 0.09763296693563461}
+{"call": 59465, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.217625617980957, "best_so_far": 0.09763296693563461}
+{"call": 59466, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.2498812675476074, "best_so_far": 0.09763296693563461}
+{"call": 59467, "smiles": "C[C@@H]1CN(C(=O)NCCc2cc(Br)ccc2O)C[C@H](C)O1", "score": -1.1236422061920166, "best_so_far": 0.09763296693563461}
+{"call": 59468, "smiles": "CC1(C)CC[NH+](CCNC(=O)c2ccc3ccccc3c2)CC1", "score": -1.2507457733154297, "best_so_far": 0.09763296693563461}
+{"call": 59469, "smiles": "Cc1ccc(I)c(C(=O)NCC[NH+]2C[C@@H](C)O[C@@H](C)C2)c1", "score": -1.1301873922348022, "best_so_far": 0.09763296693563461}
+{"call": 59470, "smiles": "Cc1ccc(O)c(C(=O)NCC[NH+]2C[C@@H](C)O[C@H](C)C2)c1", "score": -1.322269320487976, "best_so_far": 0.09763296693563461}
+{"call": 59471, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.089404582977295, "best_so_far": 0.09763296693563461}
+{"call": 59472, "smiles": "O=C(c1ccc2ccc(Cl)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4441755414009094, "best_so_far": 0.09763296693563461}
+{"call": 59473, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0301893949508667, "best_so_far": 0.09763296693563461}
+{"call": 59474, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1169190406799316, "best_so_far": 0.09763296693563461}
+{"call": 59475, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0699992179870605, "best_so_far": 0.09763296693563461}
+{"call": 59476, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1", "score": -1.1134605407714844, "best_so_far": 0.09763296693563461}
+{"call": 59477, "smiles": "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.2643542289733887, "best_so_far": 0.09763296693563461}
+{"call": 59478, "smiles": "Cc1ccc(C(=O)NC2(c3ccc(F)cc3)CCC2)cn1", "score": -1.1770912408828735, "best_so_far": 0.09763296693563461}
+{"call": 59479, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7654642462730408, "best_so_far": 0.09763296693563461}
+{"call": 59480, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.82757169008255, "best_so_far": 0.09763296693563461}
+{"call": 59481, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.44769755005836487, "best_so_far": 0.09763296693563461}
+{"call": 59482, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0508568286895752, "best_so_far": 0.09763296693563461}
+{"call": 59483, "smiles": "CC(N=C(O)CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1", "score": -0.7458475828170776, "best_so_far": 0.09763296693563461}
+{"call": 59484, "smiles": "Cc1ccc(CCN=C(O)CN2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.10770845413208, "best_so_far": 0.09763296693563461}
+{"call": 59485, "smiles": "O=C(CCCCc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9732086062431335, "best_so_far": 0.09763296693563461}
+{"call": 59486, "smiles": "CCC[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.7329557538032532, "best_so_far": 0.09763296693563461}
+{"call": 59487, "smiles": "[NH3+][C@@H](CCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.7703789472579956, "best_so_far": 0.09763296693563461}
+{"call": 59488, "smiles": "N#CC(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1", "score": -0.5808958411216736, "best_so_far": 0.09763296693563461}
+{"call": 59489, "smiles": "N#C[C@@H](C(=O)N1CCN(c2ccc(Br)cc2)CC1)c1ccc(Cl)cc1", "score": -0.5599742531776428, "best_so_far": 0.09763296693563461}
+{"call": 59490, "smiles": "CCC[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1", "score": -0.7310547232627869, "best_so_far": 0.09763296693563461}
+{"call": 59491, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2F)C1)c1ccc(Cl)cc1", "score": -1.002751350402832, "best_so_far": 0.09763296693563461}
+{"call": 59492, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2Cl)C1)c1ccc(F)cc1", "score": -1.0039089918136597, "best_so_far": 0.09763296693563461}
+{"call": 59493, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8967338800430298, "best_so_far": 0.09763296693563461}
+{"call": 59494, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2F)C1)c1ccc(F)cc1", "score": -1.0732553005218506, "best_so_far": 0.09763296693563461}
+{"call": 59495, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0212621688842773, "best_so_far": 0.09763296693563461}
+{"call": 59496, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.9346991777420044, "best_so_far": 0.09763296693563461}
+{"call": 59497, "smiles": "O=C(c1ccc(F)cc1)N1CCN(c2ccc(F)c3cccnc23)CC1", "score": -0.40843507647514343, "best_so_far": 0.09763296693563461}
+{"call": 59498, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3Br)CC2)cc1", "score": -1.0020147562026978, "best_so_far": 0.09763296693563461}
+{"call": 59499, "smiles": "O=C(O)C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -0.9906105995178223, "best_so_far": 0.09763296693563461}
+{"call": 59500, "smiles": "C[C@H](C[C@H](N)C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -0.8244284391403198, "best_so_far": 0.09763296693563461}
+{"call": 59501, "smiles": "CC(C)[C@@H](CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -0.8630043268203735, "best_so_far": 0.09763296693563461}
+{"call": 59502, "smiles": "N=C(O)C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -0.9506881237030029, "best_so_far": 0.09763296693563461}
+{"call": 59503, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -0.98667973279953, "best_so_far": 0.09763296693563461}
+{"call": 59504, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2F)C1)c1ccc(F)cc1", "score": -1.0648984909057617, "best_so_far": 0.09763296693563461}
+{"call": 59505, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2F)C1)c1ccc(F)cc1", "score": -1.0692540407180786, "best_so_far": 0.09763296693563461}
+{"call": 59506, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9568776488304138, "best_so_far": 0.09763296693563461}
+{"call": 59507, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3Cl)C2)cc1", "score": -1.068276047706604, "best_so_far": 0.09763296693563461}
+{"call": 59508, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9716547131538391, "best_so_far": 0.09763296693563461}
+{"call": 59509, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2Cl)C1)c1ccc(O)cn1", "score": -1.0102131366729736, "best_so_far": 0.09763296693563461}
+{"call": 59510, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2F)C1)c1ccc(F)cc1", "score": -1.1896198987960815, "best_so_far": 0.09763296693563461}
+{"call": 59511, "smiles": "Cc1ccc(CCC(=O)NCc2ccc(Br)cc2F)cc1", "score": -1.0978572368621826, "best_so_far": 0.09763296693563461}
+{"call": 59512, "smiles": "O=C(O)Cc1ccc(NC(=O)c2ccc(O)cc2)cc1", "score": -1.5591070652008057, "best_so_far": 0.09763296693563461}
+{"call": 59513, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC[C@@H]([NH+]2CCCCC2)C1", "score": -0.9567332863807678, "best_so_far": 0.09763296693563461}
+{"call": 59514, "smiles": "O=C1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.3965100049972534, "best_so_far": 0.09763296693563461}
+{"call": 59515, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2390532493591309, "best_so_far": 0.09763296693563461}
+{"call": 59516, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1", "score": -1.1328396797180176, "best_so_far": 0.09763296693563461}
+{"call": 59517, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -1.1101866960525513, "best_so_far": 0.09763296693563461}
+{"call": 59518, "smiles": "Cn1ccc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)n1", "score": -1.11085045337677, "best_so_far": 0.09763296693563461}
+{"call": 59519, "smiles": "Cc1ccc(-c2ccc(NC(=O)c3cccnc3C)cc2)cc1", "score": -1.1511203050613403, "best_so_far": 0.09763296693563461}
+{"call": 59520, "smiles": "O=C(NCCF)Nc1ccc(-c2ccccc2Br)cc1", "score": -1.4427988529205322, "best_so_far": 0.09763296693563461}
+{"call": 59521, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)c1", "score": -1.1984542608261108, "best_so_far": 0.09763296693563461}
+{"call": 59522, "smiles": "CC(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1", "score": -1.173793911933899, "best_so_far": 0.09763296693563461}
+{"call": 59523, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)cc1", "score": -0.8661695718765259, "best_so_far": 0.09763296693563461}
+{"call": 59524, "smiles": "Nc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1", "score": -1.5377050638198853, "best_so_far": 0.09763296693563461}
+{"call": 59525, "smiles": "Nc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.1598625183105469, "best_so_far": 0.09763296693563461}
+{"call": 59526, "smiles": "O=C([C@H]1CCCC[NH+]1CCc1ccc(F)cc1)N1CCOCC1", "score": -1.281990647315979, "best_so_far": 0.09763296693563461}
+{"call": 59527, "smiles": "CC1Cc2cc(CNC(=O)c3ccccc3N)ccc2O1", "score": -1.1613142490386963, "best_so_far": 0.09763296693563461}
+{"call": 59528, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.8971205353736877, "best_so_far": 0.09763296693563461}
+{"call": 59529, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.2979803085327148, "best_so_far": 0.09763296693563461}
+{"call": 59530, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9612285494804382, "best_so_far": 0.09763296693563461}
+{"call": 59531, "smiles": "CC(C)(C)N=C(O)CNCc1ccc(-n2cccn2)cc1", "score": -1.458885669708252, "best_so_far": 0.09763296693563461}
+{"call": 59532, "smiles": "O=C(NCCc1ccccc1Br)N[C@@H]1CCCC[C@@H]1O", "score": -1.3634248971939087, "best_so_far": 0.09763296693563461}
+{"call": 59533, "smiles": "CN1CCN(c2ccc(CNc3ccc(Br)cc3)cc2)CC1", "score": -1.187911868095398, "best_so_far": 0.09763296693563461}
+{"call": 59534, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.0997440814971924, "best_so_far": 0.09763296693563461}
+{"call": 59535, "smiles": "O=C(N[C@@H]1C[C@H]1c1ccc(F)cc1Cl)c1ccc(F)nc1", "score": -0.6424450874328613, "best_so_far": 0.09763296693563461}
+{"call": 59536, "smiles": "CCc1cccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)n1", "score": -0.9272097945213318, "best_so_far": 0.09763296693563461}
+{"call": 59537, "smiles": "Cc1cc(NCc2ccccc2-c2ccccc2)ccc1Cl", "score": -1.1205846071243286, "best_so_far": 0.09763296693563461}
+{"call": 59538, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1F", "score": -0.9621217250823975, "best_so_far": 0.09763296693563461}
+{"call": 59539, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -1.0234460830688477, "best_so_far": 0.09763296693563461}
+{"call": 59540, "smiles": "CC1CCN(C(=O)NC2CCN(c3ccccc3Cl)CC2)CC1", "score": -0.8910683989524841, "best_so_far": 0.09763296693563461}
+{"call": 59541, "smiles": "O=C1CCC2(CCN(C(=O)C3CCC(c4ccccc4)CC3)CC2)N1", "score": -1.0544883012771606, "best_so_far": 0.09763296693563461}
+{"call": 59542, "smiles": "C[C@@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3312547206878662, "best_so_far": 0.09763296693563461}
+{"call": 59543, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.9092810750007629, "best_so_far": 0.09763296693563461}
+{"call": 59544, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.120206356048584, "best_so_far": 0.09763296693563461}
+{"call": 59545, "smiles": "O=C(Nc1ccc(Br)cc1Br)C1CCN(c2ccccc2)CC1", "score": -0.8611152768135071, "best_so_far": 0.09763296693563461}
+{"call": 59546, "smiles": "Nc1cc(F)ccc1NC(=O)C1CCN(c2ncccn2)CC1", "score": -0.7848851680755615, "best_so_far": 0.09763296693563461}
+{"call": 59547, "smiles": "Cc1cc(Br)ccc1CNC(=O)[C@H]1CCS(=O)(=O)C1", "score": -1.2710825204849243, "best_so_far": 0.09763296693563461}
+{"call": 59548, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2cc(Cl)ccc2s1", "score": -1.082923412322998, "best_so_far": 0.09763296693563461}
+{"call": 59549, "smiles": "Cc1nc2ccc(C(=O)NC[C@H]3CCC[NH+](C)C3)cc2[nH]1", "score": -0.969307541847229, "best_so_far": 0.09763296693563461}
+{"call": 59550, "smiles": "Cc1cc2cc(C(=O)NCC3CCOCC3)oc2cc1C", "score": -1.182382345199585, "best_so_far": 0.09763296693563461}
+{"call": 59551, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "score": -0.9527451395988464, "best_so_far": 0.09763296693563461}
+{"call": 59552, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -0.9784308671951294, "best_so_far": 0.09763296693563461}
+{"call": 59553, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.1724765300750732, "best_so_far": 0.09763296693563461}
+{"call": 59554, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9957247376441956, "best_so_far": 0.09763296693563461}
+{"call": 59555, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.2507070302963257, "best_so_far": 0.09763296693563461}
+{"call": 59556, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2n1", "score": -0.48924997448921204, "best_so_far": 0.09763296693563461}
+{"call": 59557, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0857486724853516, "best_so_far": 0.09763296693563461}
+{"call": 59558, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2ccc(F)cc2C1", "score": -0.4922180771827698, "best_so_far": 0.09763296693563461}
+{"call": 59559, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.1945236921310425, "best_so_far": 0.09763296693563461}
+{"call": 59560, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8820751309394836, "best_so_far": 0.09763296693563461}
+{"call": 59561, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5314027667045593, "best_so_far": 0.09763296693563461}
+{"call": 59562, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.157775640487671, "best_so_far": 0.09763296693563461}
+{"call": 59563, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCOCC2)CC1", "score": -1.061504602432251, "best_so_far": 0.09763296693563461}
+{"call": 59564, "smiles": "CC1(C)CC(NC(=O)N2CCO[C@H](c3ccccc3)C2)C1", "score": -1.571609377861023, "best_so_far": 0.09763296693563461}
+{"call": 59565, "smiles": "CCC(CC)C(=O)N1CCC(NC(=O)C2CCCCC2)CC1", "score": -1.2001973390579224, "best_so_far": 0.09763296693563461}
+{"call": 59566, "smiles": "O=C(Nc1ccc(F)cc1Br)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8716953992843628, "best_so_far": 0.09763296693563461}
+{"call": 59567, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2531713247299194, "best_so_far": 0.09763296693563461}
+{"call": 59568, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Cl)c1", "score": -0.960938572883606, "best_so_far": 0.09763296693563461}
+{"call": 59569, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "score": -1.166880488395691, "best_so_far": 0.09763296693563461}
+{"call": 59570, "smiles": "Cc1ccccc1-n1cc(C(=O)Nc2ccc(Br)cc2)c(C)n1", "score": -0.6965025067329407, "best_so_far": 0.09763296693563461}
+{"call": 59571, "smiles": "CCCCC(=O)Nc1cccc(C(=O)N2CC[NH+](C)CC2)c1", "score": -1.425321102142334, "best_so_far": 0.09763296693563461}
+{"call": 59572, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -1.046304702758789, "best_so_far": 0.09763296693563461}
+{"call": 59573, "smiles": "O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(F)nc1", "score": -1.0582082271575928, "best_so_far": 0.09763296693563461}
+{"call": 59574, "smiles": "Cc1cccc(C(=O)NC[C@@H](O)Cc2ccc(F)cc2)c1", "score": -1.5502787828445435, "best_so_far": 0.09763296693563461}
+{"call": 59575, "smiles": "COc1ccc(N2CCN(C(=O)c3cccc(N)c3)CC2)cc1", "score": -1.114376187324524, "best_so_far": 0.09763296693563461}
+{"call": 59576, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0842324495315552, "best_so_far": 0.09763296693563461}
+{"call": 59577, "smiles": "O=CN1CCN(c2ccc(F)cc2)CC1", "score": -1.6922391653060913, "best_so_far": 0.09763296693563461}
+{"call": 59578, "smiles": "Nc1ccc(C(=O)N2CC[NH+](Cc3ccccc3O)CC2)cc1", "score": -1.1655609607696533, "best_so_far": 0.09763296693563461}
+{"call": 59579, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2cc(F)ccc2C1", "score": -0.4733141362667084, "best_so_far": 0.09763296693563461}
+{"call": 59580, "smiles": "O=C(N1CCN(c2ccc(Cl)cc2)CC1)N1CCc2cc(Cl)ccc2C1", "score": -0.36160600185394287, "best_so_far": 0.09763296693563461}
+{"call": 59581, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2ccc(F)cc2C1", "score": -0.5648894309997559, "best_so_far": 0.09763296693563461}
+{"call": 59582, "smiles": "CC[NH+]1CCC[C@H](C(=O)N2CCN(c3ccc(C)cc3)CC2)C1", "score": -1.0605539083480835, "best_so_far": 0.09763296693563461}
+{"call": 59583, "smiles": "Nc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.4835642874240875, "best_so_far": 0.09763296693563461}
+{"call": 59584, "smiles": "Cc1ccccc1N1CCN(C=O)CC1", "score": -1.7101788520812988, "best_so_far": 0.09763296693563461}
+{"call": 59585, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3481634855270386, "best_so_far": 0.09763296693563461}
+{"call": 59586, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1141760349273682, "best_so_far": 0.09763296693563461}
+{"call": 59587, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.0928997993469238, "best_so_far": 0.09763296693563461}
+{"call": 59588, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9371821284294128, "best_so_far": 0.09763296693563461}
+{"call": 59589, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9663752317428589, "best_so_far": 0.09763296693563461}
+{"call": 59590, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.24526846408844, "best_so_far": 0.09763296693563461}
+{"call": 59591, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9653347730636597, "best_so_far": 0.09763296693563461}
+{"call": 59592, "smiles": "Cc1cc(F)ccc1NC(=O)C1CC[NH+](C2CCOCC2)CC1", "score": -1.0145001411437988, "best_so_far": 0.09763296693563461}
+{"call": 59593, "smiles": "O=C(Nc1ccc(I)cc1F)[C@H]1CCCO[C@H]1C1CCCCC1", "score": -0.8544821739196777, "best_so_far": 0.09763296693563461}
+{"call": 59594, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.896701991558075, "best_so_far": 0.09763296693563461}
+{"call": 59595, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9745644927024841, "best_so_far": 0.09763296693563461}
+{"call": 59596, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.0489554405212402, "best_so_far": 0.09763296693563461}
+{"call": 59597, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@@H]1CCCC[NH2+]1", "score": -0.8252893686294556, "best_so_far": 0.09763296693563461}
+{"call": 59598, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "score": -1.06669020652771, "best_so_far": 0.09763296693563461}
+{"call": 59599, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7855036854743958, "best_so_far": 0.09763296693563461}
+{"call": 59600, "smiles": "O=C(NC1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1)c1ccc(F)cc1", "score": -0.9920668601989746, "best_so_far": 0.09763296693563461}
+{"call": 59601, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCOCC3)CC2)c(Cl)c1", "score": -0.9686709046363831, "best_so_far": 0.09763296693563461}
+{"call": 59602, "smiles": "C[C@@H]1CCCC[NH+]1C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.860038697719574, "best_so_far": 0.09763296693563461}
+{"call": 59603, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(F)(F)F", "score": -0.6869186162948608, "best_so_far": 0.09763296693563461}
+{"call": 59604, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -0.9737346768379211, "best_so_far": 0.09763296693563461}
+{"call": 59605, "smiles": "C[C@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(C)(C)C", "score": -0.8152337074279785, "best_so_far": 0.09763296693563461}
+{"call": 59606, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "score": -1.0504170656204224, "best_so_far": 0.09763296693563461}
+{"call": 59607, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5230578780174255, "best_so_far": 0.09763296693563461}
+{"call": 59608, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1F", "score": -0.4572587013244629, "best_so_far": 0.09763296693563461}
+{"call": 59609, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4493521749973297, "best_so_far": 0.09763296693563461}
+{"call": 59610, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(I)cc2)CC1", "score": -0.24030518531799316, "best_so_far": 0.09763296693563461}
+{"call": 59611, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CCc2ccc(F)cc2C1", "score": -0.5039838552474976, "best_so_far": 0.09763296693563461}
+{"call": 59612, "smiles": "Cc1ccc(N2CCN(C(=O)N3CC[NH+](C)C(C)(C)C3)CC2)cc1", "score": -0.8408810496330261, "best_so_far": 0.09763296693563461}
+{"call": 59613, "smiles": "Cc1ccc(N2CCN(C(=O)N3CCc4ccc(Cl)cc4C3)CC2)cc1", "score": -0.5955867171287537, "best_so_far": 0.09763296693563461}
+{"call": 59614, "smiles": "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CCCC2(CCOCC2)C1", "score": -1.0155410766601562, "best_so_far": 0.09763296693563461}
+{"call": 59615, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCCCC2)C1", "score": -1.0380226373672485, "best_so_far": 0.09763296693563461}
+{"call": 59616, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCOCC2)C1", "score": -1.1233395338058472, "best_so_far": 0.09763296693563461}
+{"call": 59617, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCc2cc(F)ccc2C1", "score": -0.49155616760253906, "best_so_far": 0.09763296693563461}
+{"call": 59618, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CC[NH2+]CC2)C1", "score": -1.0310357809066772, "best_so_far": 0.09763296693563461}
+{"call": 59619, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5241376161575317, "best_so_far": 0.09763296693563461}
+{"call": 59620, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6310972571372986, "best_so_far": 0.09763296693563461}
+{"call": 59621, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)nc2ccccc12", "score": -0.5747689604759216, "best_so_far": 0.09763296693563461}
+{"call": 59622, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5330777764320374, "best_so_far": 0.09763296693563461}
+{"call": 59623, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCCCC2)C1", "score": -1.04329514503479, "best_so_far": 0.09763296693563461}
+{"call": 59624, "smiles": "Cc1ccc2c(c1)CCN(C(=O)C1CCN(c3ccc(F)cc3)CC1)C2", "score": -0.5758911967277527, "best_so_far": 0.09763296693563461}
+{"call": 59625, "smiles": "O=C(C1CCN(c2ccc(Cl)cc2)CC1)N1CCc2ccc(F)cc2C1", "score": -0.42858412861824036, "best_so_far": 0.09763296693563461}
+{"call": 59626, "smiles": "O=C(C1CCN(c2ccc(F)cc2)CC1)N1CCOC2(CCOCC2)C1", "score": -1.2458600997924805, "best_so_far": 0.09763296693563461}
+{"call": 59627, "smiles": "O=C(c1ccc(Cl)cc1)N1CCNCC1", "score": -1.6761847734451294, "best_so_far": 0.09763296693563461}
+{"call": 59628, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.6736918687820435, "best_so_far": 0.09763296693563461}
+{"call": 59629, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7046446800231934, "best_so_far": 0.09763296693563461}
+{"call": 59630, "smiles": "C[C@H](C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(C)(C)C", "score": -0.678833544254303, "best_so_far": 0.09763296693563461}
+{"call": 59631, "smiles": "Nc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "score": -0.8565665483474731, "best_so_far": 0.09763296693563461}
+{"call": 59632, "smiles": "Cc1ccc(F)c(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "score": -0.9609394073486328, "best_so_far": 0.09763296693563461}
+{"call": 59633, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "score": -0.9571969509124756, "best_so_far": 0.09763296693563461}
+{"call": 59634, "smiles": "Nc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9290288686752319, "best_so_far": 0.09763296693563461}
+{"call": 59635, "smiles": "C[C@@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(C)(C)C", "score": -0.811619758605957, "best_so_far": 0.09763296693563461}
+{"call": 59636, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.706446647644043, "best_so_far": 0.09763296693563461}
+{"call": 59637, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7046711444854736, "best_so_far": 0.09763296693563461}
+{"call": 59638, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.8059486150741577, "best_so_far": 0.09763296693563461}
+{"call": 59639, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(F)c3)cc2[nH]1", "score": -0.944422721862793, "best_so_far": 0.09763296693563461}
+{"call": 59640, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.20747709274292, "best_so_far": 0.09763296693563461}
+{"call": 59641, "smiles": "O=C(Nc1ccc(-c2nccs2)cc1)c1ccc2occc2c1", "score": -1.0496574640274048, "best_so_far": 0.09763296693563461}
+{"call": 59642, "smiles": "O=C(C1CC(N=C(O)C2CCCCC2)C1)N1CCN(c2ccccc2)CC1", "score": -0.9047986268997192, "best_so_far": 0.09763296693563461}
+{"call": 59643, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(F)c2)no1", "score": -1.0844848155975342, "best_so_far": 0.09763296693563461}
+{"call": 59644, "smiles": "O=C(C[C@@H]1CCS(=O)(=O)C1)NCc1ccc(F)cc1", "score": -1.5875011682510376, "best_so_far": 0.09763296693563461}
+{"call": 59645, "smiles": "COc1cccc(CNC(=O)c2cnc(Br)s2)c1", "score": -1.38015878200531, "best_so_far": 0.09763296693563461}
+{"call": 59646, "smiles": "Cc1ccccc1C(=O)N1CC[C@@](C)(Oc2ccc(F)cc2)C1", "score": -1.2294872999191284, "best_so_far": 0.09763296693563461}
+{"call": 59647, "smiles": "CC(C)(C)C(=O)Nc1ccc(NC(=O)CCC[NH3+])cc1", "score": -1.5601791143417358, "best_so_far": 0.09763296693563461}
+{"call": 59648, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "score": -1.069100022315979, "best_so_far": 0.09763296693563461}
+{"call": 59649, "smiles": "Cc1ccc(Cl)cc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.0666203498840332, "best_so_far": 0.09763296693563461}
+{"call": 59650, "smiles": "Cc1ccc(NCC2CCN(c3ccccc3)CC2)cc1C", "score": -1.2616539001464844, "best_so_far": 0.09763296693563461}
+{"call": 59651, "smiles": "Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.6801950335502625, "best_so_far": 0.09763296693563461}
+{"call": 59652, "smiles": "C[C@@H]1CCCN(C(=O)NCCc2ccc3c(c2)OCO3)C1", "score": -1.3638031482696533, "best_so_far": 0.09763296693563461}
+{"call": 59653, "smiles": "C[NH+]1CCC(c2ccc(C(=O)NCC(C)(C)C)cc2)CC1", "score": -1.4479453563690186, "best_so_far": 0.09763296693563461}
+{"call": 59654, "smiles": "Fc1ccc(OCc2ccc(I)cc2-c2ccccc2)cc1", "score": -1.1038057804107666, "best_so_far": 0.09763296693563461}
+{"call": 59655, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3ccc(Br)cc3)CC2)cc1", "score": -1.0659394264221191, "best_so_far": 0.09763296693563461}
+{"call": 59656, "smiles": "Sc1ccc(-c2ccc(NCc3ccc(Cl)cc3)nc2)cc1", "score": -1.0648704767227173, "best_so_far": 0.09763296693563461}
+{"call": 59657, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2273876667022705, "best_so_far": 0.09763296693563461}
+{"call": 59658, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2Cl)C1)c1ccc(Cl)cc1", "score": -0.9330035448074341, "best_so_far": 0.09763296693563461}
+{"call": 59659, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(N)cc3)cc2)CC1", "score": -1.313686490058899, "best_so_far": 0.09763296693563461}
+{"call": 59660, "smiles": "CCCCCOc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1", "score": -1.2329272031784058, "best_so_far": 0.09763296693563461}
+{"call": 59661, "smiles": "Nc1ccc(CNc2cc(N)ccc2-c2ccccc2)cc1", "score": -1.2030200958251953, "best_so_far": 0.09763296693563461}
+{"call": 59662, "smiles": "O=C1OCCC1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.1651742458343506, "best_so_far": 0.09763296693563461}
+{"call": 59663, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2[nH]ccc2c1", "score": -1.115651249885559, "best_so_far": 0.09763296693563461}
+{"call": 59664, "smiles": "CC(C)[C@H]([NH3+])C(=O)N1CCC[C@@H](OCc2ccccc2)C1", "score": -1.5019395351409912, "best_so_far": 0.09763296693563461}
+{"call": 59665, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(F)cc1", "score": -1.2504048347473145, "best_so_far": 0.09763296693563461}
+{"call": 59666, "smiles": "C[C@@H](CC(=O)NC[C@@H]1CCC[NH+](C)C1)c1ccc(Br)cc1", "score": -1.326058030128479, "best_so_far": 0.09763296693563461}
+{"call": 59667, "smiles": "O=C(c1ccc(Cl)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "score": -0.9718484282493591, "best_so_far": 0.09763296693563461}
+{"call": 59668, "smiles": "O=C([O-])[C@@H]1CCC[C@@H](C(=O)Nc2ccc(Br)c(F)c2)C1", "score": -0.8843532204627991, "best_so_far": 0.09763296693563461}
+{"call": 59669, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(Cl)c1", "score": -0.962171196937561, "best_so_far": 0.09763296693563461}
+{"call": 59670, "smiles": "O=C(NCc1cc2ccccc2o1)C1CC2(CCCC2)C1", "score": -1.503880262374878, "best_so_far": 0.09763296693563461}
+{"call": 59671, "smiles": "C[NH+]1CC[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)C1", "score": -1.237502932548523, "best_so_far": 0.09763296693563461}
+{"call": 59672, "smiles": "C[C@@H](CCC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)[O-]", "score": -1.0433359146118164, "best_so_far": 0.09763296693563461}
+{"call": 59673, "smiles": "O=C(C1CCCC2(CCCCC2)C1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8200089931488037, "best_so_far": 0.09763296693563461}
+{"call": 59674, "smiles": "O=C([C@H]1CC[NH+](C2CCOCC2)C1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.803479015827179, "best_so_far": 0.09763296693563461}
+{"call": 59675, "smiles": "CC(C)(O)CC(=O)Nc1ccc(OC(C)(C)C)cc1", "score": -1.6683517694473267, "best_so_far": 0.09763296693563461}
+{"call": 59676, "smiles": "COc1ccc(CCC(=O)N[C@H]2CCOC(C)(C)C2)cc1", "score": -1.5882586240768433, "best_so_far": 0.09763296693563461}
+{"call": 59677, "smiles": "C[C@@H](CC(=O)NCc1noc(C2CCCC2)n1)C(=O)[O-]", "score": -1.256974220275879, "best_so_far": 0.09763296693563461}
+{"call": 59678, "smiles": "C[C@@H](C(=O)Nc1ccc(N2CCSCC2)cc1)[NH+]1CCOCC1", "score": -1.253084421157837, "best_so_far": 0.09763296693563461}
+{"call": 59679, "smiles": "O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC[C@H]([NH+]2CCCCC2)C1", "score": -1.1239794492721558, "best_so_far": 0.09763296693563461}
+{"call": 59680, "smiles": "CCCCN=C(O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.0391654968261719, "best_so_far": 0.09763296693563461}
+{"call": 59681, "smiles": "O=C(C1CCN(CC(O)c2ccccc2)CC1)N1CCSCC1", "score": -1.2687581777572632, "best_so_far": 0.09763296693563461}
+{"call": 59682, "smiles": "CCc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc1", "score": -1.0260039567947388, "best_so_far": 0.09763296693563461}
+{"call": 59683, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -1.105651617050171, "best_so_far": 0.09763296693563461}
+{"call": 59684, "smiles": "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(F)cc3)C2)o1", "score": -1.0517849922180176, "best_so_far": 0.09763296693563461}
+{"call": 59685, "smiles": "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9307554364204407, "best_so_far": 0.09763296693563461}
+{"call": 59686, "smiles": "Cc1cccc(C(=O)NC2CC(c3ccc(F)cc3)C2)c1", "score": -1.3052092790603638, "best_so_far": 0.09763296693563461}
+{"call": 59687, "smiles": "O=C(NC1CCN(c2cccc(O)c2)CC1)c1ccccc1O", "score": -1.1677591800689697, "best_so_far": 0.09763296693563461}
+{"call": 59688, "smiles": "Cc1ccc(N2CCC[C@@H](C(=O)Nc3ncccc3C)C2)cc1", "score": -0.9724407196044922, "best_so_far": 0.09763296693563461}
+{"call": 59689, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.1253094673156738, "best_so_far": 0.09763296693563461}
+{"call": 59690, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ncccc1F", "score": -0.8527013063430786, "best_so_far": 0.09763296693563461}
+{"call": 59691, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.1175153255462646, "best_so_far": 0.09763296693563461}
+{"call": 59692, "smiles": "O=C(C1CCCCCC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.1552166938781738, "best_so_far": 0.09763296693563461}
+{"call": 59693, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2159276008605957, "best_so_far": 0.09763296693563461}
+{"call": 59694, "smiles": "Oc1ccc(C[NH+]2CCC(Oc3cccc(Cl)c3)CC2)cc1", "score": -1.417725682258606, "best_so_far": 0.09763296693563461}
+{"call": 59695, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@@H](c2ccccc2)C1", "score": -0.9057295322418213, "best_so_far": 0.09763296693563461}
+{"call": 59696, "smiles": "O=C(COc1ccc(O)cc1)N1CCN(c2ccccc2)CC1", "score": -1.4725189208984375, "best_so_far": 0.09763296693563461}
+{"call": 59697, "smiles": "O=C(c1ccccc1I)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9260048270225525, "best_so_far": 0.09763296693563461}
+{"call": 59698, "smiles": "Cc1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1", "score": -1.4631378650665283, "best_so_far": 0.09763296693563461}
+{"call": 59699, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1cc2ccccc2o1", "score": -1.0750539302825928, "best_so_far": 0.09763296693563461}
+{"call": 59700, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.2258886098861694, "best_so_far": 0.09763296693563461}
+{"call": 59701, "smiles": "Cn1ccc(NC(=O)N2CC[C@@H](c3ccc(Cl)cc3)C2)n1", "score": -1.013029932975769, "best_so_far": 0.09763296693563461}
+{"call": 59702, "smiles": "O=C(Nc1ncccc1F)c1ccc(-c2ccc(O)cc2)nc1", "score": -0.920068085193634, "best_so_far": 0.09763296693563461}
+{"call": 59703, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5312339067459106, "best_so_far": 0.09763296693563461}
+{"call": 59704, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5238482356071472, "best_so_far": 0.09763296693563461}
+{"call": 59705, "smiles": "C[C@@H]1CCCC[C@@H]1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9031225442886353, "best_so_far": 0.09763296693563461}
+{"call": 59706, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl", "score": -0.34980833530426025, "best_so_far": 0.09763296693563461}
+{"call": 59707, "smiles": "CC[NH+]1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "score": -0.9895181655883789, "best_so_far": 0.09763296693563461}
+{"call": 59708, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0170561075210571, "best_so_far": 0.09763296693563461}
+{"call": 59709, "smiles": "O=C([C@H]1CC2(CCCCCC2)CO1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0706292390823364, "best_so_far": 0.09763296693563461}
+{"call": 59710, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0172673463821411, "best_so_far": 0.09763296693563461}
+{"call": 59711, "smiles": "CC(C)(C)CC(=O)N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.367745280265808, "best_so_far": 0.09763296693563461}
+{"call": 59712, "smiles": "O=C(Nc1ncccc1F)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9211419820785522, "best_so_far": 0.09763296693563461}
+{"call": 59713, "smiles": "O=C(Nc1ccc(Cl)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -0.9928926825523376, "best_so_far": 0.09763296693563461}
+{"call": 59714, "smiles": "O=C(Nc1ncccc1O)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8917787075042725, "best_so_far": 0.09763296693563461}
+{"call": 59715, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H](c2ccccc2)C1", "score": -0.9772329926490784, "best_so_far": 0.09763296693563461}
+{"call": 59716, "smiles": "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@@H](c2ccccc2)C1", "score": -0.9026134610176086, "best_so_far": 0.09763296693563461}
+{"call": 59717, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCN(c2ccccc2)C1", "score": -1.030042052268982, "best_so_far": 0.09763296693563461}
+{"call": 59718, "smiles": "O=C(C[NH+]1CCC[C@@H](c2ccccc2)C1)Nc1ccccc1F", "score": -1.3091154098510742, "best_so_far": 0.09763296693563461}
+{"call": 59719, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.132623314857483, "best_so_far": 0.09763296693563461}
+{"call": 59720, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9726607203483582, "best_so_far": 0.09763296693563461}
+{"call": 59721, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)C1", "score": -1.2272276878356934, "best_so_far": 0.09763296693563461}
+{"call": 59722, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.88343745470047, "best_so_far": 0.09763296693563461}
+{"call": 59723, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9560299515724182, "best_so_far": 0.09763296693563461}
+{"call": 59724, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1683311462402344, "best_so_far": 0.09763296693563461}
+{"call": 59725, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.22548246383667, "best_so_far": 0.09763296693563461}
+{"call": 59726, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.2318311929702759, "best_so_far": 0.09763296693563461}
+{"call": 59727, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.097408652305603, "best_so_far": 0.09763296693563461}
+{"call": 59728, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8498592972755432, "best_so_far": 0.09763296693563461}
+{"call": 59729, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0594305992126465, "best_so_far": 0.09763296693563461}
+{"call": 59730, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9180604815483093, "best_so_far": 0.09763296693563461}
+{"call": 59731, "smiles": "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.959784746170044, "best_so_far": 0.09763296693563461}
+{"call": 59732, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(c2ccccc2O)C1", "score": -1.0309048891067505, "best_so_far": 0.09763296693563461}
+{"call": 59733, "smiles": "O=C(Nc1cc(Cl)ccc1F)[C@@H]1CCC[C@@H](c2ccccc2)C1", "score": -0.8462709784507751, "best_so_far": 0.09763296693563461}
+{"call": 59734, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@@H](c2ccccc2)C1", "score": -0.9121108651161194, "best_so_far": 0.09763296693563461}
+{"call": 59735, "smiles": "Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.5819545984268188, "best_so_far": 0.09763296693563461}
+{"call": 59736, "smiles": "Cc1cc(N)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.5289865732192993, "best_so_far": 0.09763296693563461}
+{"call": 59737, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.5071882605552673, "best_so_far": 0.09763296693563461}
+{"call": 59738, "smiles": "Cc1cc(F)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.507228434085846, "best_so_far": 0.09763296693563461}
+{"call": 59739, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.7415422201156616, "best_so_far": 0.09763296693563461}
+{"call": 59740, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1N", "score": -0.6309611201286316, "best_so_far": 0.09763296693563461}
+{"call": 59741, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39140748977661133, "best_so_far": 0.09763296693563461}
+{"call": 59742, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C)c1O", "score": -0.5829809904098511, "best_so_far": 0.09763296693563461}
+{"call": 59743, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6486425995826721, "best_so_far": 0.09763296693563461}
+{"call": 59744, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5557090640068054, "best_so_far": 0.09763296693563461}
+{"call": 59745, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Br", "score": -0.4167531728744507, "best_so_far": 0.09763296693563461}
+{"call": 59746, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5232667922973633, "best_so_far": 0.09763296693563461}
+{"call": 59747, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(F)c1", "score": -1.0463443994522095, "best_so_far": 0.09763296693563461}
+{"call": 59748, "smiles": "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.9719946980476379, "best_so_far": 0.09763296693563461}
+{"call": 59749, "smiles": "O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -1.0375323295593262, "best_so_far": 0.09763296693563461}
+{"call": 59750, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3)C2)c(Cl)c1", "score": -0.9660078883171082, "best_so_far": 0.09763296693563461}
+{"call": 59751, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9141187071800232, "best_so_far": 0.09763296693563461}
+{"call": 59752, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2cccc(F)c2)CC1", "score": -0.7909741401672363, "best_so_far": 0.09763296693563461}
+{"call": 59753, "smiles": "Cc1cccc(N2CCN(C(=O)Nc3ncccc3F)CC2)c1", "score": -0.934200644493103, "best_so_far": 0.09763296693563461}
+{"call": 59754, "smiles": "Cc1cccc(N2CCN(C(=O)Nc3ccccc3O)CC2)c1", "score": -1.300543189048767, "best_so_far": 0.09763296693563461}
+{"call": 59755, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903923630714417, "best_so_far": 0.09763296693563461}
+{"call": 59756, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0314286947250366, "best_so_far": 0.09763296693563461}
+{"call": 59757, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.909314751625061, "best_so_far": 0.09763296693563461}
+{"call": 59758, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.075021505355835, "best_so_far": 0.09763296693563461}
+{"call": 59759, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(O)cc2)CC1", "score": -1.0696585178375244, "best_so_far": 0.09763296693563461}
+{"call": 59760, "smiles": "Cc1ccc(NC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.0870044231414795, "best_so_far": 0.09763296693563461}
+{"call": 59761, "smiles": "O=C(Nc1ccccc1Cl)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9199977517127991, "best_so_far": 0.09763296693563461}
+{"call": 59762, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.112553358078003, "best_so_far": 0.09763296693563461}
+{"call": 59763, "smiles": "O=C(Nc1cc(Cl)ccc1O)N1CCC[C@@H](c2ccccc2)C1", "score": -1.0236930847167969, "best_so_far": 0.09763296693563461}
+{"call": 59764, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.0486088991165161, "best_so_far": 0.09763296693563461}
+{"call": 59765, "smiles": "Cc1ccc(O)c(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c1", "score": -1.1550509929656982, "best_so_far": 0.09763296693563461}
+{"call": 59766, "smiles": "Cc1ccc(F)c(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c1", "score": -1.0502246618270874, "best_so_far": 0.09763296693563461}
+{"call": 59767, "smiles": "O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)N[C@H]1CCCOC1", "score": -1.0737488269805908, "best_so_far": 0.09763296693563461}
+{"call": 59768, "smiles": "CC1(C)CC(NC(=O)N2CCO[C@@H](c3ccccc3)C2)C1", "score": -1.5289678573608398, "best_so_far": 0.09763296693563461}
+{"call": 59769, "smiles": "CN1CCN(c2ccc(NCc3ccc(Br)cc3)cc2)CC1", "score": -1.2994543313980103, "best_so_far": 0.09763296693563461}
+{"call": 59770, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "score": -1.281823992729187, "best_so_far": 0.09763296693563461}
+{"call": 59771, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(F)c1", "score": -0.9156156778335571, "best_so_far": 0.09763296693563461}
+{"call": 59772, "smiles": "Cc1nnc(NC(=O)COc2ccc(Cl)c(Cl)c2)o1", "score": -1.2347642183303833, "best_so_far": 0.09763296693563461}
+{"call": 59773, "smiles": "C[C@@H]1Cc2cc(C(=O)NC[C@@H]3CCCC[C@@H]3[NH3+])ccc2O1", "score": -1.1010969877243042, "best_so_far": 0.09763296693563461}
+{"call": 59774, "smiles": "CC(C)CN1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.8297770619392395, "best_so_far": 0.09763296693563461}
+{"call": 59775, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "score": -1.0616252422332764, "best_so_far": 0.09763296693563461}
+{"call": 59776, "smiles": "O=C1NCCC[C@H]1C(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1", "score": -0.9723711013793945, "best_so_far": 0.09763296693563461}
+{"call": 59777, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(Cl)c1", "score": -1.0392603874206543, "best_so_far": 0.09763296693563461}
+{"call": 59778, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N1CCN(Cc2ccc(Br)cc2)CC1", "score": -0.9165236949920654, "best_so_far": 0.09763296693563461}
+{"call": 59779, "smiles": "Cc1cc(F)ccc1NC(=O)c1cccc(N2CCCCC2)c1", "score": -1.1295175552368164, "best_so_far": 0.09763296693563461}
+{"call": 59780, "smiles": "CC(C)[C@H](C)C(=O)N1CCC([NH2+]C[C@@H]2CCCCO2)CC1", "score": -1.3169496059417725, "best_so_far": 0.09763296693563461}
+{"call": 59781, "smiles": "CC(C)(O)CC(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.6369998455047607, "best_so_far": 0.09763296693563461}
+{"call": 59782, "smiles": "COc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)O3)cc1", "score": -1.3000940084457397, "best_so_far": 0.09763296693563461}
+{"call": 59783, "smiles": "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8972406387329102, "best_so_far": 0.09763296693563461}
+{"call": 59784, "smiles": "O=C(Cc1ccc(F)cc1)NC[C@@H]1C[C@@H]2CCCC[C@@H]2O1", "score": -1.4292181730270386, "best_so_far": 0.09763296693563461}
+{"call": 59785, "smiles": "C[C@H]1C[NH+](C)CCN1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.183858036994934, "best_so_far": 0.09763296693563461}
+{"call": 59786, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0233947038650513, "best_so_far": 0.09763296693563461}
+{"call": 59787, "smiles": "O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCCC2(CCOCC2)C1", "score": -1.0572165250778198, "best_so_far": 0.09763296693563461}
+{"call": 59788, "smiles": "Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)c(F)c1", "score": -0.9901458024978638, "best_so_far": 0.09763296693563461}
+{"call": 59789, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2[nH]1", "score": -1.0634241104125977, "best_so_far": 0.09763296693563461}
+{"call": 59790, "smiles": "O=C1Cc2cc(C(=O)NCC3CCCCC3)ccc2N1", "score": -1.3275679349899292, "best_so_far": 0.09763296693563461}
+{"call": 59791, "smiles": "COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1F", "score": -1.1623291969299316, "best_so_far": 0.09763296693563461}
+{"call": 59792, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)[nH]1", "score": -0.9383635520935059, "best_so_far": 0.09763296693563461}
+{"call": 59793, "smiles": "O=C(Nc1cccc(F)c1)C(=O)N1CCCC[C@H]1CCCO", "score": -1.4299546480178833, "best_so_far": 0.09763296693563461}
+{"call": 59794, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.5235118865966797, "best_so_far": 0.09763296693563461}
+{"call": 59795, "smiles": "Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)nc2)c(Cl)c1", "score": -0.8676621317863464, "best_so_far": 0.09763296693563461}
+{"call": 59796, "smiles": "Cc1ccc(I)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "score": -0.9727614521980286, "best_so_far": 0.09763296693563461}
+{"call": 59797, "smiles": "[B+]c1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.3433904647827148, "best_so_far": 0.09763296693563461}
+{"call": 59798, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.1998851299285889, "best_so_far": 0.09763296693563461}
+{"call": 59799, "smiles": "O=C(Nc1noc2ccccc12)c1ccc(-n2cccn2)cc1", "score": -1.056422472000122, "best_so_far": 0.09763296693563461}
+{"call": 59800, "smiles": "COc1ccc(C(=O)NCc2ccc(C)o2)cc1", "score": -1.6390868425369263, "best_so_far": 0.09763296693563461}
+{"call": 59801, "smiles": "O=C([O-])c1ccc(C(=O)Nc2cc(F)ccc2F)cc1", "score": -1.0983301401138306, "best_so_far": 0.09763296693563461}
+{"call": 59802, "smiles": "CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.1950819492340088, "best_so_far": 0.09763296693563461}
+{"call": 59803, "smiles": "CCC(CC)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1", "score": -1.4633142948150635, "best_so_far": 0.09763296693563461}
+{"call": 59804, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(N)n1", "score": -0.8619657754898071, "best_so_far": 0.09763296693563461}
+{"call": 59805, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(I)cc2F)CC1", "score": -0.7601234316825867, "best_so_far": 0.09763296693563461}
+{"call": 59806, "smiles": "CC(C)(C)c1ccc(NC(=O)c2ccc(Br)cc2O)cc1", "score": -0.9797313809394836, "best_so_far": 0.09763296693563461}
+{"call": 59807, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1Cl", "score": -1.0737409591674805, "best_so_far": 0.09763296693563461}
+{"call": 59808, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(I)cc1", "score": -1.0329304933547974, "best_so_far": 0.09763296693563461}
+{"call": 59809, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9960392117500305, "best_so_far": 0.09763296693563461}
+{"call": 59810, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9701805114746094, "best_so_far": 0.09763296693563461}
+{"call": 59811, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9814181923866272, "best_so_far": 0.09763296693563461}
+{"call": 59812, "smiles": "c1ccc(CN2CCC(c3noc(-c4ccccc4)n3)CC2)cc1", "score": -1.238600254058838, "best_so_far": 0.09763296693563461}
+{"call": 59813, "smiles": "Cc1ccc(-c2noc(COc3ccc(Br)cc3F)n2)cc1", "score": -0.8614674806594849, "best_so_far": 0.09763296693563461}
+{"call": 59814, "smiles": "Nc1cc(F)ccc1-c1nc(COc2ccc(Br)cc2)no1", "score": -0.82437664270401, "best_so_far": 0.09763296693563461}
+{"call": 59815, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -1.0379393100738525, "best_so_far": 0.09763296693563461}
+{"call": 59816, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.18734610080719, "best_so_far": 0.09763296693563461}
+{"call": 59817, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.103372573852539, "best_so_far": 0.09763296693563461}
+{"call": 59818, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.07896888256073, "best_so_far": 0.09763296693563461}
+{"call": 59819, "smiles": "NC(=O)c1ccc(NC(=O)c2cc(F)ccc2F)cc1", "score": -1.1626489162445068, "best_so_far": 0.09763296693563461}
+{"call": 59820, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(N)cc2O)cc1", "score": -1.105068325996399, "best_so_far": 0.09763296693563461}
+{"call": 59821, "smiles": "Cc1cccc(NC(=O)NCc2ccccn2)n1", "score": -1.6088459491729736, "best_so_far": 0.09763296693563461}
+{"call": 59822, "smiles": "C[C@@H]1CCCN(C(=O)CNC(=O)c2cccc(F)c2)C1", "score": -1.2195488214492798, "best_so_far": 0.09763296693563461}
+{"call": 59823, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0416152477264404, "best_so_far": 0.09763296693563461}
+{"call": 59824, "smiles": "O=C(c1c[nH]c2ccccc12)N1CC[C@@H](C[NH+]2CCCCC2)C1", "score": -1.1274079084396362, "best_so_far": 0.09763296693563461}
+{"call": 59825, "smiles": "Cc1cc(C(=O)NCC(=O)N2CCCCC2)ccc1F", "score": -1.3632844686508179, "best_so_far": 0.09763296693563461}
+{"call": 59826, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)cn1", "score": -1.034192681312561, "best_so_far": 0.09763296693563461}
+{"call": 59827, "smiles": "N#Cc1ccc(NCc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.308802604675293, "best_so_far": 0.09763296693563461}
+{"call": 59828, "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1", "score": -1.4415761232376099, "best_so_far": 0.09763296693563461}
+{"call": 59829, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.2398936748504639, "best_so_far": 0.09763296693563461}
+{"call": 59830, "smiles": "C[C@@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.0472369194030762, "best_so_far": 0.09763296693563461}
+{"call": 59831, "smiles": "CC(C)(C)NC(=O)N1CCN(c2ccc(O)cc2Br)CC1", "score": -0.8857764601707458, "best_so_far": 0.09763296693563461}
+{"call": 59832, "smiles": "CC(C)(C)NC(=O)N1CCN(c2ccc(Br)cc2F)CC1", "score": -0.7587562203407288, "best_so_far": 0.09763296693563461}
+{"call": 59833, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(Cl)c1", "score": -0.8913646340370178, "best_so_far": 0.09763296693563461}
+{"call": 59834, "smiles": "CC(C)(C)C1CCN(C(=O)Nc2ccc(O)cc2F)CC1", "score": -0.9103648662567139, "best_so_far": 0.09763296693563461}
+{"call": 59835, "smiles": "Cc1cc(F)ccc1OCc1noc(-c2ccc(F)cc2)n1", "score": -0.9405812621116638, "best_so_far": 0.09763296693563461}
+{"call": 59836, "smiles": "Cc1ccc(OCc2noc(-c3cccc(Br)c3C)n2)cc1", "score": -0.8656733632087708, "best_so_far": 0.09763296693563461}
+{"call": 59837, "smiles": "CS(=O)(=O)c1ccc(-c2noc(Cc3ccc(Br)cc3)n2)cc1", "score": -0.9836756587028503, "best_so_far": 0.09763296693563461}
+{"call": 59838, "smiles": "Cc1ccc(OCc2nc(-c3ccc(C)cc3Cl)no2)cc1", "score": -0.9684121608734131, "best_so_far": 0.09763296693563461}
+{"call": 59839, "smiles": "CC(C)C1CC[NH+](Cc2nc(-c3ccc(Br)cc3)no2)CC1", "score": -0.7866989970207214, "best_so_far": 0.09763296693563461}
+{"call": 59840, "smiles": "Fc1ccc(OCc2nc(-c3ccc(F)cc3F)no2)cc1", "score": -0.9061840772628784, "best_so_far": 0.09763296693563461}
+{"call": 59841, "smiles": "Cc1ccc(-c2noc(COc3ccc(F)cc3F)n2)cc1", "score": -1.0504220724105835, "best_so_far": 0.09763296693563461}
+{"call": 59842, "smiles": "Fc1ccc(-c2noc(COc3ccc(F)cc3Cl)n2)cc1", "score": -0.8364260196685791, "best_so_far": 0.09763296693563461}
+{"call": 59843, "smiles": "CC(C)(C)c1ccc(NC(=O)N2CCCC(=O)C2)cc1", "score": -1.3664270639419556, "best_so_far": 0.09763296693563461}
+{"call": 59844, "smiles": "CC(C)(C)[C@@H]1CCCN(C(=O)Nc2ccc(I)cc2F)C1", "score": -0.66178959608078, "best_so_far": 0.09763296693563461}
+{"call": 59845, "smiles": "CC(C)(C)[C@@H]1CCCN(C(=O)Nc2ccc(Br)cc2F)C1", "score": -0.6750794649124146, "best_so_far": 0.09763296693563461}
+{"call": 59846, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CCC[C@H](C(C)(C)C)C1", "score": -0.831965982913971, "best_so_far": 0.09763296693563461}
+{"call": 59847, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.3029732704162598, "best_so_far": 0.09763296693563461}
+{"call": 59848, "smiles": "O=C(Nc1ccc(Cl)cc1)C1CC(c2ccc(Cl)cc2)C1", "score": -0.9858469367027283, "best_so_far": 0.09763296693563461}
+{"call": 59849, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(O)cc1", "score": -1.1264182329177856, "best_so_far": 0.09763296693563461}
+{"call": 59850, "smiles": "Nc1ccccc1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0467337369918823, "best_so_far": 0.09763296693563461}
+{"call": 59851, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C(C)(C)C)CC2)c(O)c1", "score": -1.1098185777664185, "best_so_far": 0.09763296693563461}
+{"call": 59852, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(N)cc2O)cc1", "score": -1.0954465866088867, "best_so_far": 0.09763296693563461}
+{"call": 59853, "smiles": "CC(C)(C)NC(=O)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8518202304840088, "best_so_far": 0.09763296693563461}
+{"call": 59854, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CC[NH+](C(C)(C)C)CC1", "score": -0.9145246148109436, "best_so_far": 0.09763296693563461}
+{"call": 59855, "smiles": "Cc1ccc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)o1", "score": -1.2249128818511963, "best_so_far": 0.09763296693563461}
+{"call": 59856, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)o1", "score": -0.9209486842155457, "best_so_far": 0.09763296693563461}
+{"call": 59857, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)o1", "score": -0.9564610123634338, "best_so_far": 0.09763296693563461}
+{"call": 59858, "smiles": "Cc1nnc(NC(=O)c2cnc(-c3ccc(F)cc3)s2)s1", "score": -0.606569766998291, "best_so_far": 0.09763296693563461}
+{"call": 59859, "smiles": "Nc1cc([NH3+])ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1212207078933716, "best_so_far": 0.09763296693563461}
+{"call": 59860, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -1.0268652439117432, "best_so_far": 0.09763296693563461}
+{"call": 59861, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(-c2ccccc2)cc1", "score": -0.9675403237342834, "best_so_far": 0.09763296693563461}
+{"call": 59862, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(-c2ccccc2F)cc1", "score": -0.9519941806793213, "best_so_far": 0.09763296693563461}
+{"call": 59863, "smiles": "Cn1ccc(NC(=O)c2csc(-c3ccc(I)cc3)n2)n1", "score": -0.7783228754997253, "best_so_far": 0.09763296693563461}
+{"call": 59864, "smiles": "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "score": -0.5449227690696716, "best_so_far": 0.09763296693563461}
+{"call": 59865, "smiles": "Cc1nnc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)s1", "score": -0.5549921989440918, "best_so_far": 0.09763296693563461}
+{"call": 59866, "smiles": "Cc1nnc(NC(=O)c2csc(-c3ccc(F)cc3)n2)s1", "score": -0.6244068145751953, "best_so_far": 0.09763296693563461}
+{"call": 59867, "smiles": "CC(C)(C)[C@H]1CCC[C@H](C(=O)Nc2cc(O)ccc2F)C1", "score": -0.9607436656951904, "best_so_far": 0.09763296693563461}
+{"call": 59868, "smiles": "CC(C)(C)[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2O)C1", "score": -0.9327680468559265, "best_so_far": 0.09763296693563461}
+{"call": 59869, "smiles": "CC(C)(C)[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2Cl)C1", "score": -0.7199965119361877, "best_so_far": 0.09763296693563461}
+{"call": 59870, "smiles": "CC(C)(C)[NH+]1CCC[C@@H](C(=O)Nc2ccc(F)cc2F)C1", "score": -0.822711706161499, "best_so_far": 0.09763296693563461}
+{"call": 59871, "smiles": "CC(C)(C)[C@@H]1CCCN(C(=O)Nc2ccc(O)cc2Cl)C1", "score": -0.9227240681648254, "best_so_far": 0.09763296693563461}
+{"call": 59872, "smiles": "CC(C)(C)[C@H]1CCCN(C(=O)Nc2ccc(Br)cc2F)C1", "score": -0.7373661994934082, "best_so_far": 0.09763296693563461}
+{"call": 59873, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](C(C)(C)C)C2)c(Cl)c1", "score": -0.8688154816627502, "best_so_far": 0.09763296693563461}
+{"call": 59874, "smiles": "CC(C)(C)[C@H]1CCCN(C(=O)Nc2ccc(Cl)cc2O)C1", "score": -0.8624125123023987, "best_so_far": 0.09763296693563461}
+{"call": 59875, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(O)cc2Cl)CC1", "score": -0.8821836113929749, "best_so_far": 0.09763296693563461}
+{"call": 59876, "smiles": "CC(C)(C)[C@H]1CN(C(=O)Nc2ccc(F)cc2F)CCO1", "score": -1.0129894018173218, "best_so_far": 0.09763296693563461}
+{"call": 59877, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C(C)(C)C)CC2)c(F)c1", "score": -0.9629230499267578, "best_so_far": 0.09763296693563461}
+{"call": 59878, "smiles": "Cc1cc(Br)ccc1NC(=O)N1CC[NH+](C(C)(C)C)CC1", "score": -0.7952024936676025, "best_so_far": 0.09763296693563461}
+{"call": 59879, "smiles": "CC(C)C1CC[NH+](Cc2nc(-c3ccc(F)cc3)no2)CC1", "score": -0.9224539995193481, "best_so_far": 0.09763296693563461}
+{"call": 59880, "smiles": "CC(C)[NH+]1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1", "score": -0.8846186399459839, "best_so_far": 0.09763296693563461}
+{"call": 59881, "smiles": "CC(C)N1CC[NH+](Cc2nc(-c3ccc(F)cc3)no2)CC1", "score": -1.0348023176193237, "best_so_far": 0.09763296693563461}
+{"call": 59882, "smiles": "CC(C)N1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1", "score": -0.9595204591751099, "best_so_far": 0.09763296693563461}
+{"call": 59883, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC[C@@H](C(C)(C)C)C1", "score": -0.8383191823959351, "best_so_far": 0.09763296693563461}
+{"call": 59884, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](C(C)(C)C)C2)c(C)c1", "score": -0.9804676175117493, "best_so_far": 0.09763296693563461}
+{"call": 59885, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CCC[C@@H](C(C)(C)C)C1", "score": -0.8641411662101746, "best_so_far": 0.09763296693563461}
+{"call": 59886, "smiles": "CC(C)(C)[C@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1", "score": -0.6499111652374268, "best_so_far": 0.09763296693563461}
+{"call": 59887, "smiles": "Cc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "score": -0.9169949889183044, "best_so_far": 0.09763296693563461}
+{"call": 59888, "smiles": "Cc1ccc(-c2noc(COc3ccc(F)cc3)n2)c(F)c1", "score": -0.9655696749687195, "best_so_far": 0.09763296693563461}
+{"call": 59889, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Cl)cc3F)no2)cc1", "score": -0.9770299792289734, "best_so_far": 0.09763296693563461}
+{"call": 59890, "smiles": "Fc1ccc(OCc2nc(-c3ccc(Br)cc3F)no2)cc1", "score": -0.8196014165878296, "best_so_far": 0.09763296693563461}
+{"call": 59891, "smiles": "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "score": -0.6800524592399597, "best_so_far": 0.09763296693563461}
+{"call": 59892, "smiles": "CC(C)(C)NC(=O)N1CCN(c2ccc(Br)cc2Cl)CC1", "score": -0.6975431442260742, "best_so_far": 0.09763296693563461}
+{"call": 59893, "smiles": "CC(C)(C)[NH+]1CCC(C(=O)Nc2ccc(F)cc2[O-])CC1", "score": -0.9455088973045349, "best_so_far": 0.09763296693563461}
+{"call": 59894, "smiles": "CC(C)(C)NC(=O)N1CCN(c2ccc(Br)cc2F)CC1", "score": -0.7539528012275696, "best_so_far": 0.09763296693563461}
+{"call": 59895, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3631203174591064, "best_so_far": 0.09763296693563461}
+{"call": 59896, "smiles": "N#Cc1ccc(NC(=O)c2ccc(N3CCCC3)nc2)cc1", "score": -1.2194936275482178, "best_so_far": 0.09763296693563461}
+{"call": 59897, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1cccc(O)c1", "score": -1.4043266773223877, "best_so_far": 0.09763296693563461}
+{"call": 59898, "smiles": "O=C(Cc1ccccc1)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.3818122148513794, "best_so_far": 0.09763296693563461}
+{"call": 59899, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c(F)c1", "score": -1.0508843660354614, "best_so_far": 0.09763296693563461}
+{"call": 59900, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.1095554828643799, "best_so_far": 0.09763296693563461}
+{"call": 59901, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(Cl)cc1", "score": -0.7436172366142273, "best_so_far": 0.09763296693563461}
+{"call": 59902, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9909664392471313, "best_so_far": 0.09763296693563461}
+{"call": 59903, "smiles": "Cc1cnc(Cc2ccc(Cl)cc2)c(NC2CCCCC2)n1", "score": -0.8351387977600098, "best_so_far": 0.09763296693563461}
+{"call": 59904, "smiles": "O=C(NC[C@H](O)Cc1ccc(O)cc1)c1ccc(F)cc1", "score": -1.5010783672332764, "best_so_far": 0.09763296693563461}
+{"call": 59905, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "score": -1.1199551820755005, "best_so_far": 0.09763296693563461}
+{"call": 59906, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3cccc(Br)c3)CC2)cc1", "score": -1.2417356967926025, "best_so_far": 0.09763296693563461}
+{"call": 59907, "smiles": "C[NH+]1CCC2(CCCN(C(=O)NC[C@@H]3CCCO3)C2)CC1", "score": -1.5440970659255981, "best_so_far": 0.09763296693563461}
+{"call": 59908, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8418280482292175, "best_so_far": 0.09763296693563461}
+{"call": 59909, "smiles": "Fc1ccc(C[NH+]2CCC(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1680749654769897, "best_so_far": 0.09763296693563461}
+{"call": 59910, "smiles": "O=C(Nc1ccn(-c2ccc(F)cc2)n1)c1ccc(Br)s1", "score": -0.8331709504127502, "best_so_far": 0.09763296693563461}
+{"call": 59911, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "score": -1.1805928945541382, "best_so_far": 0.09763296693563461}
+{"call": 59912, "smiles": "CC(C)C1CCN(C(=O)c2ccccc2-c2ccccc2)CC1", "score": -1.0426901578903198, "best_so_far": 0.09763296693563461}
+{"call": 59913, "smiles": "O=C(N[C@H]1CCN(C2CCCCC2)C1=O)c1ccc(F)cc1", "score": -1.0357376337051392, "best_so_far": 0.09763296693563461}
+{"call": 59914, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Cl)cc2)cc1", "score": -1.494271993637085, "best_so_far": 0.09763296693563461}
+{"call": 59915, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCC[C@H]3O)cc2)CC1", "score": -1.1715327501296997, "best_so_far": 0.09763296693563461}
+{"call": 59916, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9475911259651184, "best_so_far": 0.09763296693563461}
+{"call": 59917, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1", "score": -1.1190341711044312, "best_so_far": 0.09763296693563461}
+{"call": 59918, "smiles": "O=C(CCc1nccs1)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0757781267166138, "best_so_far": 0.09763296693563461}
+{"call": 59919, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2o1", "score": -1.0161828994750977, "best_so_far": 0.09763296693563461}
+{"call": 59920, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.106439471244812, "best_so_far": 0.09763296693563461}
+{"call": 59921, "smiles": "CC(C)(C)CN1CCC[C@H](NC(=O)c2ccc(Cl)cc2)C1", "score": -1.178734302520752, "best_so_far": 0.09763296693563461}
+{"call": 59922, "smiles": "O=C(Nc1ccc(F)c(Cl)c1)N[C@H]1CC[NH+]2CCC[C@H]2C1", "score": -0.8573669195175171, "best_so_far": 0.09763296693563461}
+{"call": 59923, "smiles": "O=C(Nc1ccc(Cl)cc1)N[C@H]1CCC2(CC[NH2+]CC2)C1", "score": -1.4786946773529053, "best_so_far": 0.09763296693563461}
+{"call": 59924, "smiles": "O=Cc1ccc(C(=O)Nc2ccc(-c3ccon3)cc2)cc1", "score": -1.5268797874450684, "best_so_far": 0.09763296693563461}
+{"call": 59925, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.160369634628296, "best_so_far": 0.09763296693563461}
+{"call": 59926, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1cccc(F)c1", "score": -1.2988847494125366, "best_so_far": 0.09763296693563461}
+{"call": 59927, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(F)cc1", "score": -0.7893877029418945, "best_so_far": 0.09763296693563461}
+{"call": 59928, "smiles": "Cc1ccc(NS(=O)(=O)c2ccc(C(C)C(=O)O)cc2)cc1", "score": -1.325919508934021, "best_so_far": 0.09763296693563461}
+{"call": 59929, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(Br)cc2)s1)c1ccc(F)cc1", "score": -0.7096688151359558, "best_so_far": 0.09763296693563461}
+{"call": 59930, "smiles": "Cc1ccc(S(=O)(=O)Nc2cn(C)nc2-c2ccccc2)cc1", "score": -1.118274211883545, "best_so_far": 0.09763296693563461}
+{"call": 59931, "smiles": "c1ccc(-c2noc(CN3CCC(c4ccccc4)CC3)n2)cc1", "score": -1.2127470970153809, "best_so_far": 0.09763296693563461}
+{"call": 59932, "smiles": "O=C(Nc1ccc2ncnn2c1)N1CCC[C@@H]1c1ccccc1", "score": -1.032321810722351, "best_so_far": 0.09763296693563461}
+{"call": 59933, "smiles": "c1ccc(Cc2noc(-c3ccc(N4CCOCC4)cc3)n2)cc1", "score": -1.274682641029358, "best_so_far": 0.09763296693563461}
+{"call": 59934, "smiles": "Cc1ccc(-c2nc(COc3ccc(Br)cc3)no2)c(Cl)c1", "score": -0.8066156506538391, "best_so_far": 0.09763296693563461}
+{"call": 59935, "smiles": "C[C@H]1COC2(CCN(C(=O)NCC3CCOCC3)CC2)C1", "score": -1.5755845308303833, "best_so_far": 0.09763296693563461}
+{"call": 59936, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(C3CCOCC3)cc2)c1", "score": -1.153292179107666, "best_so_far": 0.09763296693563461}
+{"call": 59937, "smiles": "O=C1CN(c2ccc(NC(=O)C3CCCCC3)cc2)CCN1", "score": -1.3092466592788696, "best_so_far": 0.09763296693563461}
+{"call": 59938, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(C2CCOCC2)cc1", "score": -0.9573817849159241, "best_so_far": 0.09763296693563461}
+{"call": 59939, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(C2CCOCC2)CC1", "score": -1.0301642417907715, "best_so_far": 0.09763296693563461}
+{"call": 59940, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n[nH]1", "score": -1.0087517499923706, "best_so_far": 0.09763296693563461}
+{"call": 59941, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -1.0065866708755493, "best_so_far": 0.09763296693563461}
+{"call": 59942, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1563361883163452, "best_so_far": 0.09763296693563461}
+{"call": 59943, "smiles": "O=C(N[C@@H]1CCC[C@@H](c2ccccc2)CC1)[C@@H]1CC12CCCC2", "score": -1.3049705028533936, "best_so_far": 0.09763296693563461}
+{"call": 59944, "smiles": "O=C(NCc1ccc(F)c(Br)c1)[C@@H]1CC[NH+]2CCC[C@@H]2C1", "score": -0.7554192543029785, "best_so_far": 0.09763296693563461}
+{"call": 59945, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)[C@@H]1CC12CCOCC2", "score": -1.43864107131958, "best_so_far": 0.09763296693563461}
+{"call": 59946, "smiles": "Cc1cccc(-n2ccc(NC(=O)c3cc(C)on3)n2)c1", "score": -1.1957656145095825, "best_so_far": 0.09763296693563461}
+{"call": 59947, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608519971370697, "best_so_far": 0.09763296693563461}
+{"call": 59948, "smiles": "Cc1cccc(C(=O)N2CC[NH+](Cc3ccccc3Br)CC2)c1", "score": -1.002005934715271, "best_so_far": 0.09763296693563461}
+{"call": 59949, "smiles": "O=C(c1cccc(F)c1Cl)N1CCC(Cc2ccccc2)CC1", "score": -0.8942605257034302, "best_so_far": 0.09763296693563461}
+{"call": 59950, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8895339369773865, "best_so_far": 0.09763296693563461}
+{"call": 59951, "smiles": "O=C(c1ccc(I)cc1F)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.8758613467216492, "best_so_far": 0.09763296693563461}
+{"call": 59952, "smiles": "C[NH+]1CCCN(C(=O)NC2CC[NH+](C3CCCCC3)CC2)CC1", "score": -1.2422590255737305, "best_so_far": 0.09763296693563461}
+{"call": 59953, "smiles": "O=C(Nc1ccc2[nH]ncc2c1)N1CCC[C@@H]1C1CCCCC1", "score": -0.9745445251464844, "best_so_far": 0.09763296693563461}
+{"call": 59954, "smiles": "CC1CC[NH+](C[C@H]2CCCN(C(=O)[C@H]3CCCC[NH+]3C)C2)CC1", "score": -1.0452332496643066, "best_so_far": 0.09763296693563461}
+{"call": 59955, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0706862211227417, "best_so_far": 0.09763296693563461}
+{"call": 59956, "smiles": "Nc1cccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "score": -1.4612938165664673, "best_so_far": 0.09763296693563461}
+{"call": 59957, "smiles": "Cn1cc2c(c1C(=O)NCc1ccc(F)cc1)CCCC2", "score": -0.9502454996109009, "best_so_far": 0.09763296693563461}
+{"call": 59958, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c1", "score": -0.8039838075637817, "best_so_far": 0.09763296693563461}
+{"call": 59959, "smiles": "O=CN1CCN(c2ccc(F)cc2)CC1", "score": -1.692239761352539, "best_so_far": 0.09763296693563461}
+{"call": 59960, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4n3)CC2)cc1", "score": -0.5259858965873718, "best_so_far": 0.09763296693563461}
+{"call": 59961, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.163626790046692, "best_so_far": 0.09763296693563461}
+{"call": 59962, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.116849660873413, "best_so_far": 0.09763296693563461}
+{"call": 59963, "smiles": "Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1", "score": -0.836455225944519, "best_so_far": 0.09763296693563461}
+{"call": 59964, "smiles": "O=S(=O)(Nc1n[nH]c(-c2ccc(F)cc2)n1)c1ccc(F)cc1", "score": -0.9354578852653503, "best_so_far": 0.09763296693563461}
+{"call": 59965, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1", "score": -0.6681408882141113, "best_so_far": 0.09763296693563461}
+{"call": 59966, "smiles": "Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1", "score": -0.8008282780647278, "best_so_far": 0.09763296693563461}
+{"call": 59967, "smiles": "O=C(NC[C@@H]1CC12CCC2)c1cccc2[nH]c(=O)[nH]c12", "score": -1.0879724025726318, "best_so_far": 0.09763296693563461}
+{"call": 59968, "smiles": "Cc1cc(C)c(CNC(=O)N2CCC3(CCOCC3)C2)s1", "score": -1.2410227060317993, "best_so_far": 0.09763296693563461}
+{"call": 59969, "smiles": "Cc1nc2ccc(CNC(=O)[C@H]3CC34CCCC4)cc2[nH]1", "score": -0.9993318319320679, "best_so_far": 0.09763296693563461}
+{"call": 59970, "smiles": "Cc1ccc(C(=O)NCC2CCC3(CCCO3)CC2)nn1", "score": -1.3731330633163452, "best_so_far": 0.09763296693563461}
+{"call": 59971, "smiles": "Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1", "score": -0.8604499101638794, "best_so_far": 0.09763296693563461}
+{"call": 59972, "smiles": "Cc1ccc(-c2nnc(NS(=O)(=O)c3ccc(C)cc3)s2)cc1", "score": -0.9272288084030151, "best_so_far": 0.09763296693563461}
+{"call": 59973, "smiles": "O=S(=O)(N[C@H]1CCN(c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.0818290710449219, "best_so_far": 0.09763296693563461}
+{"call": 59974, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(Cl)cc1", "score": -0.7272962927818298, "best_so_far": 0.09763296693563461}
+{"call": 59975, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5226939916610718, "best_so_far": 0.09763296693563461}
+{"call": 59976, "smiles": "Cc1ccccc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "score": -1.0640172958374023, "best_so_far": 0.09763296693563461}
+{"call": 59977, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.4848369359970093, "best_so_far": 0.09763296693563461}
+{"call": 59978, "smiles": "Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2cccnc12", "score": -0.40727588534355164, "best_so_far": 0.09763296693563461}
+{"call": 59979, "smiles": "Cc1ccc(OCc2nc(-c3ccc([NH3+])cc3)no2)c(Cl)c1", "score": -0.9759938716888428, "best_so_far": 0.09763296693563461}
+{"call": 59980, "smiles": "Cc1ccc(-c2nc(COc3ccc(Cl)cc3)no2)c(C)c1", "score": -0.9468724727630615, "best_so_far": 0.09763296693563461}
+{"call": 59981, "smiles": "Cc1ccc(-c2noc(COc3cc(C)ccc3C)n2)cc1", "score": -1.0985883474349976, "best_so_far": 0.09763296693563461}
+{"call": 59982, "smiles": "Cc1ccc(OCc2nc(-c3ccc(Br)cc3)no2)c(C)c1", "score": -0.9353858828544617, "best_so_far": 0.09763296693563461}
+{"call": 59983, "smiles": "CC(C)[NH+]1CCC(C(=O)N2CCC(c3ccccc3)CC2)CC1", "score": -1.0456663370132446, "best_so_far": 0.09763296693563461}
+{"call": 59984, "smiles": "O=C(c1ccc(Cl)cc1O)N1CCC(C[NH+]2CCCCC2)CC1", "score": -0.9091593623161316, "best_so_far": 0.09763296693563461}
+{"call": 59985, "smiles": "O=C([O-])C1CCN(C(=O)c2ccnn2C2CCCCC2)CC1", "score": -0.9961110949516296, "best_so_far": 0.09763296693563461}
+{"call": 59986, "smiles": "O=C(c1ccc(-c2nn[n-]n2)o1)N1CCC([NH+]2CCCC2)CC1", "score": -0.9008761644363403, "best_so_far": 0.09763296693563461}
+{"call": 59987, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1619791984558105, "best_so_far": 0.09763296693563461}
+{"call": 59988, "smiles": "CCN1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "score": -0.9586676359176636, "best_so_far": 0.09763296693563461}
+{"call": 59989, "smiles": "O=C(c1ccccc1F)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.9958963990211487, "best_so_far": 0.09763296693563461}
+{"call": 59990, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5330684781074524, "best_so_far": 0.09763296693563461}
+{"call": 59991, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4553668200969696, "best_so_far": 0.09763296693563461}
+{"call": 59992, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4nc(O)ccc34)CC2)cc1", "score": -0.7108182311058044, "best_so_far": 0.09763296693563461}
+{"call": 59993, "smiles": "[NH3+]c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.5710361003875732, "best_so_far": 0.09763296693563461}
+{"call": 59994, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8250773549079895, "best_so_far": 0.09763296693563461}
+{"call": 59995, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46885228157043457, "best_so_far": 0.09763296693563461}
+{"call": 59996, "smiles": "O=C(c1ccc2ccc(O)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6306121945381165, "best_so_far": 0.09763296693563461}
+{"call": 59997, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4593355357646942, "best_so_far": 0.09763296693563461}
+{"call": 59998, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5973469018936157, "best_so_far": 0.09763296693563461}
+{"call": 59999, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4614994525909424, "best_so_far": 0.09763296693563461}
+{"call": 60000, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.39750486612319946, "best_so_far": 0.09763296693563461}
+{"call": 60001, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.6284579038619995, "best_so_far": 0.09763296693563461}
+{"call": 60002, "smiles": "O=CN1CCN(c2ccc(F)cc2)CC1", "score": -1.6922364234924316, "best_so_far": 0.09763296693563461}
+{"call": 60003, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.45729538798332214, "best_so_far": 0.09763296693563461}
+{"call": 60004, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584788978099823, "best_so_far": 0.09763296693563461}
+{"call": 60005, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5995160341262817, "best_so_far": 0.09763296693563461}
+{"call": 60006, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(O)cc2)CC1", "score": -0.9084206819534302, "best_so_far": 0.09763296693563461}
+{"call": 60007, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3777278959751129, "best_so_far": 0.09763296693563461}
+{"call": 60008, "smiles": "Cc1ccc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5163877606391907, "best_so_far": 0.09763296693563461}
+{"call": 60009, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.744912326335907, "best_so_far": 0.09763296693563461}
+{"call": 60010, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.3864803612232208, "best_so_far": 0.09763296693563461}
+{"call": 60011, "smiles": "O=S(=O)(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(F)cc1", "score": -0.8875130414962769, "best_so_far": 0.09763296693563461}
+{"call": 60012, "smiles": "Cc1ccc(-c2nnc(NS(=O)(=O)c3ccc(F)cc3)s2)cc1", "score": -0.8640892505645752, "best_so_far": 0.09763296693563461}
+{"call": 60013, "smiles": "Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1", "score": -0.9365821480751038, "best_so_far": 0.09763296693563461}
+{"call": 60014, "smiles": "Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc([O-])cc3)no2)cc1", "score": -1.2848845720291138, "best_so_far": 0.09763296693563461}
+{"call": 60015, "smiles": "O=S(=O)(N[C@H]1CCO[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.0242778062820435, "best_so_far": 0.09763296693563461}
+{"call": 60016, "smiles": "O=S(=O)(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(F)cc1", "score": -0.7953900694847107, "best_so_far": 0.09763296693563461}
+{"call": 60017, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(F)cc1", "score": -0.7893916368484497, "best_so_far": 0.09763296693563461}
+{"call": 60018, "smiles": "Cc1ccc(-c2nnc(NS(=O)(=O)c3ccc(F)cc3)s2)cc1", "score": -0.9563648700714111, "best_so_far": 0.09763296693563461}
+{"call": 60019, "smiles": "O=S(=O)(Nc1nc(-c2ccc(I)cc2)cs1)c1ccc(Cl)cc1", "score": -0.7074365615844727, "best_so_far": 0.09763296693563461}
+{"call": 60020, "smiles": "Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1", "score": -0.936626672744751, "best_so_far": 0.09763296693563461}
+{"call": 60021, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(F)cc1", "score": -0.7893810868263245, "best_so_far": 0.09763296693563461}
+{"call": 60022, "smiles": "O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(F)cc1", "score": -0.7893756031990051, "best_so_far": 0.09763296693563461}
+{"call": 60023, "smiles": "CN1CCN(C(=O)c2ccc(OCC(=O)O)cc2)CC1", "score": -1.5482499599456787, "best_so_far": 0.09763296693563461}
+{"call": 60024, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9611881971359253, "best_so_far": 0.09763296693563461}
+{"call": 60025, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Br)nc1", "score": -1.1083471775054932, "best_so_far": 0.09763296693563461}
+{"call": 60026, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)c3cc(C)on3)C2)cc1", "score": -1.2158894538879395, "best_so_far": 0.09763296693563461}
+{"call": 60027, "smiles": "Cc1ccc(-c2cc(OCc3ccccc3)nc(C)n2)cc1", "score": -1.1526832580566406, "best_so_far": 0.09763296693563461}
+{"call": 60028, "smiles": "C[C@@H]1CN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)c2ccccc2O1", "score": -0.8794881105422974, "best_so_far": 0.09763296693563461}
+{"call": 60029, "smiles": "O=C(COc1ccccc1O)N1CCC(c2ccccc2)CC1", "score": -1.3866182565689087, "best_so_far": 0.09763296693563461}
+{"call": 60030, "smiles": "O=C(CC[NH+]1CCSC[C@H]1c1ccccc1)Nc1ccccc1", "score": -1.450878381729126, "best_so_far": 0.09763296693563461}
+{"call": 60031, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.2250391244888306, "best_so_far": 0.09763296693563461}
+{"call": 60032, "smiles": "Cc1ccc(NC(=O)[C@H]2CCC[NH+](C3CCOCC3)C2)c(C)c1", "score": -1.1298924684524536, "best_so_far": 0.09763296693563461}
+{"call": 60033, "smiles": "CC1CC[NH+](Cc2ccc(NC(=O)C(N)=O)cc2)CC1", "score": -1.5092438459396362, "best_so_far": 0.09763296693563461}
+{"call": 60034, "smiles": "Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "score": -0.5287532806396484, "best_so_far": 0.09763296693563461}
+{"call": 60035, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.3736318349838257, "best_so_far": 0.09763296693563461}
+{"call": 60036, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.672493577003479, "best_so_far": 0.09763296693563461}
+{"call": 60037, "smiles": "CC1(C)CN(c2ccc(OCc3ccccc3)cc2)CCO1", "score": -1.5649528503417969, "best_so_far": 0.09763296693563461}
+{"call": 60038, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.1881489753723145, "best_so_far": 0.09763296693563461}
+{"call": 60039, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.0457055568695068, "best_so_far": 0.09763296693563461}
+{"call": 60040, "smiles": "CC(=O)N1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1", "score": -0.9892532229423523, "best_so_far": 0.09763296693563461}
+{"call": 60041, "smiles": "Cc1ccc(NC(=O)COc2ccc(Br)cc2F)c(C)c1", "score": -0.969688892364502, "best_so_far": 0.09763296693563461}
+{"call": 60042, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(O)cn1", "score": -0.9028396606445312, "best_so_far": 0.09763296693563461}
+{"call": 60043, "smiles": "CC1CCCN(C(=O)C(=O)NCc2ccc(N)cc2)C1", "score": -1.3654592037200928, "best_so_far": 0.09763296693563461}
+{"call": 60044, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)N3CCCC[C@@H]3C)CC2)cc1", "score": -1.1107748746871948, "best_so_far": 0.09763296693563461}
+{"call": 60045, "smiles": "CC(C)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1", "score": -1.1291098594665527, "best_so_far": 0.09763296693563461}
+{"call": 60046, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cn1", "score": -0.9156667590141296, "best_so_far": 0.09763296693563461}
+{"call": 60047, "smiles": "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(O)cc2)CC1", "score": -1.240293264389038, "best_so_far": 0.09763296693563461}
+{"call": 60048, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.977905809879303, "best_so_far": 0.09763296693563461}
+{"call": 60049, "smiles": "Nc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "score": -1.3561569452285767, "best_so_far": 0.09763296693563461}
+{"call": 60050, "smiles": "O=C(COC1CCC(O)CC1)OCC1CCCC1", "score": -1.6986463069915771, "best_so_far": 0.09763296693563461}
+{"call": 60051, "smiles": "CCC(C)C(=O)N1CCC(NC(=O)c2ccccc2O)CC1", "score": -1.219492793083191, "best_so_far": 0.09763296693563461}
+{"call": 60052, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1Cl", "score": -1.257667899131775, "best_so_far": 0.09763296693563461}
+{"call": 60053, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.009743332862854, "best_so_far": 0.09763296693563461}
+{"call": 60054, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)on1", "score": -1.1553233861923218, "best_so_far": 0.09763296693563461}
+{"call": 60055, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)no1", "score": -1.1899595260620117, "best_so_far": 0.09763296693563461}
+{"call": 60056, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cn1", "score": -1.2543162107467651, "best_so_far": 0.09763296693563461}
+{"call": 60057, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.030635118484497, "best_so_far": 0.09763296693563461}
+{"call": 60058, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "score": -1.0000990629196167, "best_so_far": 0.09763296693563461}
+{"call": 60059, "smiles": "CC1CC(C)CN(C(=O)Nc2ccc(C(=O)O)cc2)C1", "score": -1.2944434881210327, "best_so_far": 0.09763296693563461}
+{"call": 60060, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2072674036026, "best_so_far": 0.09763296693563461}
+{"call": 60061, "smiles": "CC(=O)C1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1", "score": -1.4204349517822266, "best_so_far": 0.09763296693563461}
+{"call": 60062, "smiles": "CCOc1ccc(NC(=O)CC2CCCC2)cc1", "score": -1.6821352243423462, "best_so_far": 0.09763296693563461}
+{"call": 60063, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(C)c1", "score": -1.2123210430145264, "best_so_far": 0.09763296693563461}
+{"call": 60064, "smiles": "Cc1c(F)cccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.0669728517532349, "best_so_far": 0.09763296693563461}
+{"call": 60065, "smiles": "O=C(NC1(c2cccc(F)c2)CCC1)c1ccc(F)nc1", "score": -1.1122859716415405, "best_so_far": 0.09763296693563461}
+{"call": 60066, "smiles": "N=C(O)CN1CCC(NC(=O)c2ccc(N)cc2)CC1", "score": -1.4569004774093628, "best_so_far": 0.09763296693563461}
+{"call": 60067, "smiles": "CC1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1", "score": -1.244739294052124, "best_so_far": 0.09763296693563461}
+{"call": 60068, "smiles": "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)nc1", "score": -1.5377941131591797, "best_so_far": 0.09763296693563461}
+{"call": 60069, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0424411296844482, "best_so_far": 0.09763296693563461}
+{"call": 60070, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1O", "score": -0.9862982034683228, "best_so_far": 0.09763296693563461}
+{"call": 60071, "smiles": "O=C(c1ccc(F)cc1O)N1CCCC[C@H]1CC1CCCCC1", "score": -1.0552862882614136, "best_so_far": 0.09763296693563461}
+{"call": 60072, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "score": -1.1311421394348145, "best_so_far": 0.09763296693563461}
+{"call": 60073, "smiles": "O=C(c1cc(F)ccc1F)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.9050853252410889, "best_so_far": 0.09763296693563461}
+{"call": 60074, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.1899909973144531, "best_so_far": 0.09763296693563461}
+{"call": 60075, "smiles": "CC(C)CCC(=O)N1CCC(C(=O)NC2CCCCC2)CC1", "score": -1.3860752582550049, "best_so_far": 0.09763296693563461}
+{"call": 60076, "smiles": "O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1F", "score": -1.1978274583816528, "best_so_far": 0.09763296693563461}
+{"call": 60077, "smiles": "CC1CC[NH+](CC(=O)NC[C@H](O)c2ccc(Br)cc2)CC1", "score": -1.2535395622253418, "best_so_far": 0.09763296693563461}
+{"call": 60078, "smiles": "CC(=O)N1CCC[C@H](NC(=O)Cc2ccc(Br)cc2)C1", "score": -1.265415072441101, "best_so_far": 0.09763296693563461}
+{"call": 60079, "smiles": "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1238685846328735, "best_so_far": 0.09763296693563461}
+{"call": 60080, "smiles": "O=C(CCc1ccccc1)Nc1ccc(-c2ccccc2)cc1", "score": -1.5246602296829224, "best_so_far": 0.09763296693563461}
+{"call": 60081, "smiles": "CC(N)CNc1ccc(OCc2ccccc2)cc1", "score": -1.6407861709594727, "best_so_far": 0.09763296693563461}
+{"call": 60082, "smiles": "C[NH+]1CCC[C@H](CNC(=O)CC(C)(C)c2ccccc2)C1", "score": -1.5404702425003052, "best_so_far": 0.09763296693563461}
+{"call": 60083, "smiles": "CCc1nc(C(=O)NCc2ccc(O)cc2)cs1", "score": -1.565658450126648, "best_so_far": 0.09763296693563461}
+{"call": 60084, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9576089978218079, "best_so_far": 0.09763296693563461}
+{"call": 60085, "smiles": "O=C(N[C@@H]1CCCCC1=O)c1cc(-c2ccccc2Cl)[nH]n1", "score": -0.8248923420906067, "best_so_far": 0.09763296693563461}
+{"call": 60086, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9835730195045471, "best_so_far": 0.09763296693563461}
+{"call": 60087, "smiles": "O=C(N[C@@H]1CCCC[C@H](O)C1)c1ccn(-c2ccccc2Cl)n1", "score": -1.023014783859253, "best_so_far": 0.09763296693563461}
+{"call": 60088, "smiles": "O=C(NC1CC(F)(F)C1)c1cc(-c2ccccc2F)[nH]n1", "score": -0.8203896880149841, "best_so_far": 0.09763296693563461}
+{"call": 60089, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccccc3N)n2)cc(C)n1", "score": -0.7701488733291626, "best_so_far": 0.09763296693563461}
+{"call": 60090, "smiles": "O=C(NC1CC(F)(F)C1)c1cc(-c2ccccc2Br)[nH]n1", "score": -0.7333152294158936, "best_so_far": 0.09763296693563461}
+{"call": 60091, "smiles": "C[C@@H]1CCCN(C(=O)c2ccc(C[NH+]3CCCCC3)cc2)[C@@H]1C", "score": -1.1470439434051514, "best_so_far": 0.09763296693563461}
+{"call": 60092, "smiles": "O=C(C1CCCCC1)N1CC[NH+](Cc2ccc(Cl)cc2F)CC1", "score": -0.8344492316246033, "best_so_far": 0.09763296693563461}
+{"call": 60093, "smiles": "O=C(c1ccc(Cl)cc1F)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.7716081142425537, "best_so_far": 0.09763296693563461}
+{"call": 60094, "smiles": "O=C(c1ccc(F)cc1O)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.9894265532493591, "best_so_far": 0.09763296693563461}
+{"call": 60095, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "score": -1.0537842512130737, "best_so_far": 0.09763296693563461}
+{"call": 60096, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0480382442474365, "best_so_far": 0.09763296693563461}
+{"call": 60097, "smiles": "Cc1coc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)c1", "score": -1.1845321655273438, "best_so_far": 0.09763296693563461}
+{"call": 60098, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0480396747589111, "best_so_far": 0.09763296693563461}
+{"call": 60099, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Br)cc3)on2)no1", "score": -1.2078311443328857, "best_so_far": 0.09763296693563461}
+{"call": 60100, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3cc(C)on3)n2)cc1", "score": -1.1567556858062744, "best_so_far": 0.09763296693563461}
+{"call": 60101, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Br)cc3)on2)n[nH]1", "score": -0.978655993938446, "best_so_far": 0.09763296693563461}
+{"call": 60102, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.1330848932266235, "best_so_far": 0.09763296693563461}
+{"call": 60103, "smiles": "Cc1c(C(=O)Nc2ncccc2O)cnn1-c1ccc(F)cc1", "score": -0.7092459797859192, "best_so_far": 0.09763296693563461}
+{"call": 60104, "smiles": "Cc1n[nH]c2ccc(C(=O)NCc3ccc(Br)cc3)cc12", "score": -0.8270595669746399, "best_so_far": 0.09763296693563461}
+{"call": 60105, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0279765129089355, "best_so_far": 0.09763296693563461}
+{"call": 60106, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975850939750671, "best_so_far": 0.09763296693563461}
+{"call": 60107, "smiles": "O=C(Nc1cc(-c2ccc(F)cc2)ccc1F)c1ccccc1", "score": -1.0336558818817139, "best_so_far": 0.09763296693563461}
+{"call": 60108, "smiles": "O=C(NC1CCC(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0440599918365479, "best_so_far": 0.09763296693563461}
+{"call": 60109, "smiles": "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(F)cc1", "score": -1.45654296875, "best_so_far": 0.09763296693563461}
+{"call": 60110, "smiles": "O=C(Nc1cc(-c2ccc(Br)cc2)ccc1F)c1ccccc1", "score": -0.9423480033874512, "best_so_far": 0.09763296693563461}
+{"call": 60111, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.4735283851623535, "best_so_far": 0.09763296693563461}
+{"call": 60112, "smiles": "O=C(NC[C@H](O)Cc1ccc(O)cc1)c1ccc(O)cc1", "score": -1.5350233316421509, "best_so_far": 0.09763296693563461}
+{"call": 60113, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8272131085395813, "best_so_far": 0.09763296693563461}
+{"call": 60114, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "score": -1.0111088752746582, "best_so_far": 0.09763296693563461}
+{"call": 60115, "smiles": "Cc1cccnc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9246293902397156, "best_so_far": 0.09763296693563461}
+{"call": 60116, "smiles": "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "score": -0.8842490911483765, "best_so_far": 0.09763296693563461}
+{"call": 60117, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8871062397956848, "best_so_far": 0.09763296693563461}
+{"call": 60118, "smiles": "[NH3+]c1ccc(CCNC(=O)N2CCOC3(CCC3)C2)cc1", "score": -1.571702241897583, "best_so_far": 0.09763296693563461}
+{"call": 60119, "smiles": "Cc1c(C(=O)N[C@@H]2CCCC[C@H]2O)cnn1-c1ccc(F)cc1", "score": -0.7712434530258179, "best_so_far": 0.09763296693563461}
+{"call": 60120, "smiles": "Cc1c(C(=O)N[C@H]2CCCC[C@@H]2F)cnn1-c1ccc(F)cc1", "score": -0.5969234704971313, "best_so_far": 0.09763296693563461}
+{"call": 60121, "smiles": "Cc1nn(C)cc1C(=O)N[C@H]1C[C@H](c2ccc(F)cc2)C1", "score": -0.8412262797355652, "best_so_far": 0.09763296693563461}
+{"call": 60122, "smiles": "Cc1nn(C)cc1C(=O)NC1CC(c2ccc(F)cc2)C1", "score": -0.8429123163223267, "best_so_far": 0.09763296693563461}
+{"call": 60123, "smiles": "CC1(C)CC(NC(=O)c2cc(-c3ccccc3Cl)on2)C1", "score": -1.0214755535125732, "best_so_far": 0.09763296693563461}
+{"call": 60124, "smiles": "CC1(C)CC(NC(=O)c2cc(-c3ccccc3O)on2)C1", "score": -1.2246851921081543, "best_so_far": 0.09763296693563461}
+{"call": 60125, "smiles": "O=C(NC1CC(F)(F)C1)c1cc(-c2ccccc2Br)on1", "score": -0.9565972089767456, "best_so_far": 0.09763296693563461}
+{"call": 60126, "smiles": "Cc1ccccc1-c1cc(C(=O)N[C@@H]2CCCCC2=O)no1", "score": -1.2106924057006836, "best_so_far": 0.09763296693563461}
+{"call": 60127, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccccc3Cl)n2)cc(C)n1", "score": -0.6746960878372192, "best_so_far": 0.09763296693563461}
+{"call": 60128, "smiles": "Cc1cc(C)cc(NC(=O)c2ccn(-c3ccccc3Cl)n2)c1", "score": -0.8154666423797607, "best_so_far": 0.09763296693563461}
+{"call": 60129, "smiles": "Cc1cc(C)cc(NC(=O)c2ccn(-c3ccccc3Br)n2)c1", "score": -0.7899296283721924, "best_so_far": 0.09763296693563461}
+{"call": 60130, "smiles": "Cc1cc(NC(=O)c2ccn(-c3ccccc3C)n2)cc(C)n1", "score": -0.8252107501029968, "best_so_far": 0.09763296693563461}
+{"call": 60131, "smiles": "Nc1ccc(F)c(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c1", "score": -0.931021511554718, "best_so_far": 0.09763296693563461}
+{"call": 60132, "smiles": "Cc1cc(F)ccc1C(=O)N1CC[NH+](CC2CCCCC2)CC1", "score": -1.0051628351211548, "best_so_far": 0.09763296693563461}
+{"call": 60133, "smiles": "O=C(c1ccc(F)cc1F)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.9685950875282288, "best_so_far": 0.09763296693563461}
+{"call": 60134, "smiles": "Nc1ccc(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c(F)c1", "score": -0.940434992313385, "best_so_far": 0.09763296693563461}
+{"call": 60135, "smiles": "CC1(C)CC(NC(=O)c2cc(-c3ccccc3Cl)[nH]n2)C1", "score": -0.9022492170333862, "best_so_far": 0.09763296693563461}
+{"call": 60136, "smiles": "CC1(C)CC(NC(=O)c2cc(-c3ccccc3Cl)[nH]n2)C1", "score": -0.9049091339111328, "best_so_far": 0.09763296693563461}
+{"call": 60137, "smiles": "CC1(C)CC(NC(=O)c2cc(-c3ccccc3F)[nH]n2)C1", "score": -0.9751721620559692, "best_so_far": 0.09763296693563461}
+{"call": 60138, "smiles": "O=C(NC1CC(F)(F)C1)c1cc(-c2ccccc2Br)[nH]n1", "score": -0.7322564721107483, "best_so_far": 0.09763296693563461}
+{"call": 60139, "smiles": "Cn1ncc2ccc(C(=O)NCc3ccc(O)cc3)cc21", "score": -1.1158149242401123, "best_so_far": 0.09763296693563461}
+{"call": 60140, "smiles": "Cc1c[nH]c2ccc(C(=O)NCc3ccc(O)cc3)cc12", "score": -1.3034124374389648, "best_so_far": 0.09763296693563461}
+{"call": 60141, "smiles": "Cn1ncc2ccc(C(=O)NCc3ccc(O)cc3)cc21", "score": -1.1137731075286865, "best_so_far": 0.09763296693563461}
+{"call": 60142, "smiles": "Cn1nnc2ccc(C(=O)NCc3ccc(O)cc3)cc21", "score": -1.017406940460205, "best_so_far": 0.09763296693563461}
+{"call": 60143, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.1222184896469116, "best_so_far": 0.09763296693563461}
+{"call": 60144, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8908378481864929, "best_so_far": 0.09763296693563461}
+{"call": 60145, "smiles": "Cc1ccc(N2CCC(NC(=O)c3cccnc3F)CC2)cc1", "score": -0.9406480193138123, "best_so_far": 0.09763296693563461}
+{"call": 60146, "smiles": "O=C(N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.1464977264404297, "best_so_far": 0.09763296693563461}
+{"call": 60147, "smiles": "O=C(c1ccc(O)cc1F)N1CCN(CC2CCCCC2)CC1", "score": -1.0421398878097534, "best_so_far": 0.09763296693563461}
+{"call": 60148, "smiles": "O=C(c1ccc(F)cc1Cl)N1CC[NH+](CC2CCCCC2)CC1", "score": -0.7632121443748474, "best_so_far": 0.09763296693563461}
+{"call": 60149, "smiles": "O=C(C1CCCCC1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -0.9664775729179382, "best_so_far": 0.09763296693563461}
+{"call": 60150, "smiles": "Cc1ccc(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c(O)c1", "score": -1.1447502374649048, "best_so_far": 0.09763296693563461}
+{"call": 60151, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0000345706939697, "best_so_far": 0.09763296693563461}
+{"call": 60152, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(F)c1", "score": -1.023956537246704, "best_so_far": 0.09763296693563461}
+{"call": 60153, "smiles": "CC1CCC(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.0952130556106567, "best_so_far": 0.09763296693563461}
+{"call": 60154, "smiles": "c1ccc(-c2nc(-c3ccc(CN4CCOCC4)cc3)no2)cc1", "score": -1.2686927318572998, "best_so_far": 0.09763296693563461}
+{"call": 60155, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)[C@H]1CCCC[C@H]1O", "score": -1.0419583320617676, "best_so_far": 0.09763296693563461}
+{"call": 60156, "smiles": "C[C@H]1C[C@H](NC(=O)NCc2ccccc2)CCO1", "score": -1.6933438777923584, "best_so_far": 0.09763296693563461}
+{"call": 60157, "smiles": "Cc1nc2ccc(C(=O)NC[C@H]3CCCC[NH+]3C)cc2o1", "score": -1.043609619140625, "best_so_far": 0.09763296693563461}
+{"call": 60158, "smiles": "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)CCCN2", "score": -1.0205633640289307, "best_so_far": 0.09763296693563461}
+{"call": 60159, "smiles": "O=C(Nc1ccccc1Br)c1ccc(-c2cccc(Cl)c2)nc1", "score": -0.7834300398826599, "best_so_far": 0.09763296693563461}
+{"call": 60160, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@@H]1CCC(F)(F)C1", "score": -0.9372966289520264, "best_so_far": 0.09763296693563461}
+{"call": 60161, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(Cl)c3)cc2[nH]1", "score": -0.8775165677070618, "best_so_far": 0.09763296693563461}
+{"call": 60162, "smiles": "NC(=O)C[NH+]1CCN(Cc2cccc(N3CCCCC3)c2)CC1", "score": -1.3663098812103271, "best_so_far": 0.09763296693563461}
+{"call": 60163, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.07106351852417, "best_so_far": 0.09763296693563461}
+{"call": 60164, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.1492745876312256, "best_so_far": 0.09763296693563461}
+{"call": 60165, "smiles": "c1ccc(N2CC[NH+](Cc3ccc(N4CCCC4)cc3)CC2)cc1", "score": -1.3554465770721436, "best_so_far": 0.09763296693563461}
+{"call": 60166, "smiles": "C[C@@H]1C[C@H](NC(=O)Cc2ccccc2)CCN1c1ccccc1", "score": -1.3952491283416748, "best_so_far": 0.09763296693563461}
+{"call": 60167, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2cc(Br)co2)CC1", "score": -1.2476423978805542, "best_so_far": 0.09763296693563461}
+{"call": 60168, "smiles": "c1ccc(-c2nc(-c3ccc(CN4CCCCC4)cc3)no2)cc1", "score": -1.1840463876724243, "best_so_far": 0.09763296693563461}
+{"call": 60169, "smiles": "O=C(Nc1cccc(N2CCNC2=O)c1)N1CCC(O)CC1", "score": -1.233707070350647, "best_so_far": 0.09763296693563461}
+{"call": 60170, "smiles": "O=C(NCc1cccc(Br)c1)c1ccc2nc(O)[nH]c2c1", "score": -0.9713983535766602, "best_so_far": 0.09763296693563461}
+{"call": 60171, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4128656387329102, "best_so_far": 0.09763296693563461}
+{"call": 60172, "smiles": "O=C(Nc1ccccc1O)N1CCOC[C@H]1c1ccc(F)cc1", "score": -1.3016650676727295, "best_so_far": 0.09763296693563461}
+{"call": 60173, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Br)CC1", "score": -0.9018551707267761, "best_so_far": 0.09763296693563461}
+{"call": 60174, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.1708605289459229, "best_so_far": 0.09763296693563461}
+{"call": 60175, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.0646222829818726, "best_so_far": 0.09763296693563461}
+{"call": 60176, "smiles": "Cc1ccc(CNC(=O)N2CCC(C3CCOCC3)CC2)cc1", "score": -1.3457266092300415, "best_so_far": 0.09763296693563461}
+{"call": 60177, "smiles": "Cc1ccc(N2CC[C@@H](NC(=O)c3cc(C)sn3)C2)cc1", "score": -0.9974167346954346, "best_so_far": 0.09763296693563461}
+{"call": 60178, "smiles": "CN1C(=O)N(Cc2ccc(F)cc2)C(=O)[C@@H]1c1ccc(F)cc1", "score": -0.7978895306587219, "best_so_far": 0.09763296693563461}
+{"call": 60179, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.8103909492492676, "best_so_far": 0.09763296693563461}
+{"call": 60180, "smiles": "Cc1cc(C(C)C)ccc1NC(=O)c1ccc(F)c(Br)c1", "score": -0.668348491191864, "best_so_far": 0.09763296693563461}
+{"call": 60181, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "score": -0.9912713170051575, "best_so_far": 0.09763296693563461}
+{"call": 60182, "smiles": "CC1(O)CN(C(=O)Nc2cccc(-c3ccccc3)c2)C1", "score": -1.5518605709075928, "best_so_far": 0.09763296693563461}
+{"call": 60183, "smiles": "CC(C)c1ccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)cc1", "score": -1.5339425802230835, "best_so_far": 0.09763296693563461}
+{"call": 60184, "smiles": "CC(C)c1ccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)cc1", "score": -1.5339422225952148, "best_so_far": 0.09763296693563461}
+{"call": 60185, "smiles": "CC(C)[C@H]1CN(C(=O)N[C@@H]2CCC3(CCCC3)C2)CCO1", "score": -1.4755597114562988, "best_so_far": 0.09763296693563461}
+{"call": 60186, "smiles": "CC(C)[NH+]1CCC[C@@H](NC(=O)N2CCOC3(CCC3)C2)C1", "score": -1.4814000129699707, "best_so_far": 0.09763296693563461}
+{"call": 60187, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1nccnc1Br", "score": -0.7077863812446594, "best_so_far": 0.09763296693563461}
+{"call": 60188, "smiles": "O=C(N[C@@H]1CC12CCC2)N1CC[C@H](c2ccc(F)cc2)C1", "score": -1.1083124876022339, "best_so_far": 0.09763296693563461}
+{"call": 60189, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(N)cc2)CC1", "score": -1.0573457479476929, "best_so_far": 0.09763296693563461}
+{"call": 60190, "smiles": "O=C(Nc1ccccc1Cl)[C@H]1CCCN(c2ccc(O)cc2)C1", "score": -0.9696322083473206, "best_so_far": 0.09763296693563461}
+{"call": 60191, "smiles": "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(O)cc1", "score": -1.4885731935501099, "best_so_far": 0.09763296693563461}
+{"call": 60192, "smiles": "CN1CCN(c2ccc(OCc3ccc(F)cc3)cc2)CC1", "score": -1.449851155281067, "best_so_far": 0.09763296693563461}
+{"call": 60193, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.1601656675338745, "best_so_far": 0.09763296693563461}
+{"call": 60194, "smiles": "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.1017471551895142, "best_so_far": 0.09763296693563461}
+{"call": 60195, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3637455701828003, "best_so_far": 0.09763296693563461}
+{"call": 60196, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n[nH]1", "score": -0.74683678150177, "best_so_far": 0.09763296693563461}
+{"call": 60197, "smiles": "Cc1ccc(C(=O)N[C@@H]2CC[NH2+]C[C@H]2c2ccccc2)c(O)c1", "score": -1.0684224367141724, "best_so_far": 0.09763296693563461}
+{"call": 60198, "smiles": "Cc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)no1", "score": -0.9405490159988403, "best_so_far": 0.09763296693563461}
+{"call": 60199, "smiles": "O=C(NCc1cccc(Br)c1)N1CCOC2(CCCC2)C1", "score": -1.4723563194274902, "best_so_far": 0.09763296693563461}
+{"call": 60200, "smiles": "Cc1ccc(C(=O)Nc2cccc(-c3ccccc3)c2)c(C)n1", "score": -1.1157904863357544, "best_so_far": 0.09763296693563461}
+{"call": 60201, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(N)c3)cc2[nH]1", "score": -0.9663584232330322, "best_so_far": 0.09763296693563461}
+{"call": 60202, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(F)c3)cc2[nH]1", "score": -0.9466765522956848, "best_so_far": 0.09763296693563461}
+{"call": 60203, "smiles": "O=C(Nc1nnc2ccccn12)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7596907615661621, "best_so_far": 0.09763296693563461}
+{"call": 60204, "smiles": "O=C(Cc1ccccc1Cl)Nc1ccc(N2CCCCC2)cc1", "score": -1.1824160814285278, "best_so_far": 0.09763296693563461}
+{"call": 60205, "smiles": "Cc1ccncc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.021225094795227, "best_so_far": 0.09763296693563461}
+{"call": 60206, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1", "score": -1.3299309015274048, "best_so_far": 0.09763296693563461}
+{"call": 60207, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9960446357727051, "best_so_far": 0.09763296693563461}
+{"call": 60208, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1cc(-c2ccccc2)on1", "score": -1.2395713329315186, "best_so_far": 0.09763296693563461}
+{"call": 60209, "smiles": "N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1", "score": -1.3689690828323364, "best_so_far": 0.09763296693563461}
+{"call": 60210, "smiles": "CS(=O)(=O)C1CCCN(C(=O)c2csc(-c3ccccc3)n2)CC1", "score": -1.0886125564575195, "best_so_far": 0.09763296693563461}
+{"call": 60211, "smiles": "[NH3+]c1cccc(C(=O)NCc2nc3ccc(F)cc3[nH]2)c1", "score": -0.9269428849220276, "best_so_far": 0.09763296693563461}
+{"call": 60212, "smiles": "O=C(NCc1cccc(O)c1)c1cc2ccc(F)cc2s1", "score": -1.04497230052948, "best_so_far": 0.09763296693563461}
+{"call": 60213, "smiles": "O=C(NCc1sccc1Br)Nc1ccc(Br)cc1", "score": -1.1481730937957764, "best_so_far": 0.09763296693563461}
+{"call": 60214, "smiles": "O=C(NCc1cccc(I)c1)c1cc2cc(Br)ccc2[nH]1", "score": -0.8148747682571411, "best_so_far": 0.09763296693563461}
+{"call": 60215, "smiles": "Cc1ccc(NC(=O)C2CCN(c3ccccc3Cl)CC2)cc1", "score": -0.9745622277259827, "best_so_far": 0.09763296693563461}
+{"call": 60216, "smiles": "Cc1cc(Cl)ccc1NC(=O)C1CCN(c2ccccn2)CC1", "score": -0.9571352601051331, "best_so_far": 0.09763296693563461}
+{"call": 60217, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ncccc1Cl", "score": -0.7260115742683411, "best_so_far": 0.09763296693563461}
+{"call": 60218, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9725282192230225, "best_so_far": 0.09763296693563461}
+{"call": 60219, "smiles": "[NH3+]c1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.2618521451950073, "best_so_far": 0.09763296693563461}
+{"call": 60220, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.0214450359344482, "best_so_far": 0.09763296693563461}
+{"call": 60221, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.9368032813072205, "best_so_far": 0.09763296693563461}
+{"call": 60222, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.113346815109253, "best_so_far": 0.09763296693563461}
+{"call": 60223, "smiles": "Nc1ccccc1-c1ccc(C(=O)Nc2ccc(F)cc2)cc1", "score": -1.0556362867355347, "best_so_far": 0.09763296693563461}
+{"call": 60224, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-n2cccn2)cc1", "score": -0.9075444340705872, "best_so_far": 0.09763296693563461}
+{"call": 60225, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -1.0867516994476318, "best_so_far": 0.09763296693563461}
+{"call": 60226, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7101989984512329, "best_so_far": 0.09763296693563461}
+{"call": 60227, "smiles": "O=C(NCc1cccc(Cl)c1)c1ccc2[nH]c(O)nc2c1", "score": -0.9701133370399475, "best_so_far": 0.09763296693563461}
+{"call": 60228, "smiles": "Cc1ccc2sc(C(=O)NCc3cccc(Br)c3)cc2c1", "score": -0.9074080586433411, "best_so_far": 0.09763296693563461}
+{"call": 60229, "smiles": "O=C(NCc1cccc(Cl)c1)c1ccc2nc(O)[nH]c2c1", "score": -0.9990599751472473, "best_so_far": 0.09763296693563461}
+{"call": 60230, "smiles": "Cc1nc2cc(C(=O)NCc3cccc(Br)c3)ccc2[nH]1", "score": -0.8567232489585876, "best_so_far": 0.09763296693563461}
+{"call": 60231, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(O)c3)cc2[nH]1", "score": -1.063212275505066, "best_so_far": 0.09763296693563461}
+{"call": 60232, "smiles": "O=C(NCc1cccc(F)c1)c1cc2ccc(Br)cc2[nH]1", "score": -1.0451864004135132, "best_so_far": 0.09763296693563461}
+{"call": 60233, "smiles": "Cc1cccc(CNC(=O)N2Cc3ccc(Cl)cc3C2)c1", "score": -1.0421420335769653, "best_so_far": 0.09763296693563461}
+{"call": 60234, "smiles": "O=C(NCc1cccc(F)c1)c1ccc2c(c1)OCCO2", "score": -1.31184720993042, "best_so_far": 0.09763296693563461}
+{"call": 60235, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1607400178909302, "best_so_far": 0.09763296693563461}
+{"call": 60236, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903918266296387, "best_so_far": 0.09763296693563461}
+{"call": 60237, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.516876459121704, "best_so_far": 0.09763296693563461}
+{"call": 60238, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0436033010482788, "best_so_far": 0.09763296693563461}
+{"call": 60239, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(N)c3)cc2o1", "score": -1.1102639436721802, "best_so_far": 0.09763296693563461}
+{"call": 60240, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(F)c3)cc2s1", "score": -0.8326098918914795, "best_so_far": 0.09763296693563461}
+{"call": 60241, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(O)[nH]c3c2)c1", "score": -1.1345981359481812, "best_so_far": 0.09763296693563461}
+{"call": 60242, "smiles": "Cc1nc2cc(C(=O)NCc3cccc(N)c3)ccc2[nH]1", "score": -0.9758564233779907, "best_so_far": 0.09763296693563461}
+{"call": 60243, "smiles": "Cc1nc2c(s1)CCN(C(=O)NCc1cccc(F)c1)C2", "score": -0.7100113034248352, "best_so_far": 0.09763296693563461}
+{"call": 60244, "smiles": "Nc1cccc(C(=O)NCc2cc3ccc(Br)cc3o2)c1", "score": -1.0351338386535645, "best_so_far": 0.09763296693563461}
+{"call": 60245, "smiles": "Cc1cccc(CNC(=O)c2ccc3[nH]c(C)nc3c2)c1", "score": -1.0262290239334106, "best_so_far": 0.09763296693563461}
+{"call": 60246, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(C)sc3c2)c1", "score": -0.9101192951202393, "best_so_far": 0.09763296693563461}
+{"call": 60247, "smiles": "Cc1cccc(CNC(=O)N2CCc3cn(C)nc3C2)c1", "score": -1.1216306686401367, "best_so_far": 0.09763296693563461}
+{"call": 60248, "smiles": "Cn1cc2c(n1)CN(C(=O)NCc1cccc(F)c1)CC2", "score": -0.9438678622245789, "best_so_far": 0.09763296693563461}
+{"call": 60249, "smiles": "Cn1cc2c(n1)CCN(C(=O)NCc1cccc(Cl)c1)C2", "score": -0.9609330892562866, "best_so_far": 0.09763296693563461}
+{"call": 60250, "smiles": "Cc1nc2c(s1)CN(C(=O)NCc1cccc(Br)c1)CC2", "score": -0.6183783411979675, "best_so_far": 0.09763296693563461}
+{"call": 60251, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.9498124718666077, "best_so_far": 0.09763296693563461}
+{"call": 60252, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8008819818496704, "best_so_far": 0.09763296693563461}
+{"call": 60253, "smiles": "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8996726274490356, "best_so_far": 0.09763296693563461}
+{"call": 60254, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.7125746607780457, "best_so_far": 0.09763296693563461}
+{"call": 60255, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9898463487625122, "best_so_far": 0.09763296693563461}
+{"call": 60256, "smiles": "O=C(Nc1ccccn1)C1CCN(c2ccc(F)cc2Cl)CC1", "score": -0.8041408061981201, "best_so_far": 0.09763296693563461}
+{"call": 60257, "smiles": "O=C(Nc1ncccc1F)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8479017019271851, "best_so_far": 0.09763296693563461}
+{"call": 60258, "smiles": "O=C(Nc1ncccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "score": -0.7658790349960327, "best_so_far": 0.09763296693563461}
+{"call": 60259, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(Br)c3)cc2s1", "score": -0.8706612586975098, "best_so_far": 0.09763296693563461}
+{"call": 60260, "smiles": "Cc1nc2ccc(CNC(=O)c3cccc(N)c3)cc2[nH]1", "score": -0.970580518245697, "best_so_far": 0.09763296693563461}
+{"call": 60261, "smiles": "Cc1nc2ccc(CNC(=O)c3cccc(F)c3)cc2[nH]1", "score": -0.9460514187812805, "best_so_far": 0.09763296693563461}
+{"call": 60262, "smiles": "Cc1nc2ccc(CNC(=O)c3cccc(Br)c3)cc2o1", "score": -0.992454469203949, "best_so_far": 0.09763296693563461}
+{"call": 60263, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(O)c3)cc2s1", "score": -0.9805000424385071, "best_so_far": 0.09763296693563461}
+{"call": 60264, "smiles": "Cc1nc2cc(C(=O)NCc3cccc(O)c3)ccc2o1", "score": -1.1966406106948853, "best_so_far": 0.09763296693563461}
+{"call": 60265, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(O)sc3c2)c1", "score": -1.0432915687561035, "best_so_far": 0.09763296693563461}
+{"call": 60266, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(Br)c3)cc2[nH]1", "score": -0.8563467860221863, "best_so_far": 0.09763296693563461}
+{"call": 60267, "smiles": "O=C(NC1CCC(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9573678970336914, "best_so_far": 0.09763296693563461}
+{"call": 60268, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8978764414787292, "best_so_far": 0.09763296693563461}
+{"call": 60269, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8619282245635986, "best_so_far": 0.09763296693563461}
+{"call": 60270, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8928442001342773, "best_so_far": 0.09763296693563461}
+{"call": 60271, "smiles": "Cc1ccc2cc(C(=O)NCc3cccc(Cl)c3)sc2c1", "score": -0.9298509359359741, "best_so_far": 0.09763296693563461}
+{"call": 60272, "smiles": "Cc1ccc2[nH]c(C(=O)NCc3cccc(I)c3)cc2c1", "score": -0.9739354848861694, "best_so_far": 0.09763296693563461}
+{"call": 60273, "smiles": "Cc1cccc(CNC(=O)c2cc3ccc(F)cc3s2)c1", "score": -0.9995424747467041, "best_so_far": 0.09763296693563461}
+{"call": 60274, "smiles": "O=C(NCc1cccc(Br)c1)c1cn2ccc(Br)cc2[nH+]1", "score": -0.9101594686508179, "best_so_far": 0.09763296693563461}
+{"call": 60275, "smiles": "O=C(Nc1nc2ccccc2o1)c1ccc(-n2cccn2)cc1", "score": -1.1090632677078247, "best_so_far": 0.09763296693563461}
+{"call": 60276, "smiles": "O=C(Nc1nc2ccccc2s1)c1ccc(-n2cccn2)cc1", "score": -0.9062464833259583, "best_so_far": 0.09763296693563461}
+{"call": 60277, "smiles": "O=C(Nc1nc2ccccc2[nH]1)c1ccc(-n2cccn2)cc1", "score": -0.9901025295257568, "best_so_far": 0.09763296693563461}
+{"call": 60278, "smiles": "O=C(Nc1noc2ccccc12)c1ccc(-n2cccn2)cc1", "score": -1.0564292669296265, "best_so_far": 0.09763296693563461}
+{"call": 60279, "smiles": "O=S(=O)(NCc1ccccc1)c1ccccc1", "score": -1.7318590879440308, "best_so_far": 0.09763296693563461}
+{"call": 60280, "smiles": "O=CN[C@H]1CC[NH+]2CCC[C@@H]2C1", "score": -1.8733506202697754, "best_so_far": 0.09763296693563461}
+{"call": 60281, "smiles": "CNC(=O)c1ccc2c(c1)CCCN2C", "score": -1.3940976858139038, "best_so_far": 0.09763296693563461}
+{"call": 60282, "smiles": "C[C@@H](O)C(=O)N[C@H]1CCC12CCOCC2", "score": -1.7543498277664185, "best_so_far": 0.09763296693563461}
+{"call": 60283, "smiles": "Cn1cc(NC=O)c(-c2ccccc2)n1", "score": -1.7020257711410522, "best_so_far": 0.09763296693563461}
+{"call": 60284, "smiles": "O=CC(=O)N1CCOC2(CCCCC2)C1", "score": -1.797542691230774, "best_so_far": 0.09763296693563461}
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+{"call": 60291, "smiles": "NC(=O)c1ccccn1", "score": -1.969802975654602, "best_so_far": 0.09763296693563461}
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+{"call": 60399, "smiles": "CC(C)(C)OC(=O)N1CCC(C2=Nc3ccccc32)CC1", "score": -1.2045923471450806, "best_so_far": 0.09763296693563461}
+{"call": 60400, "smiles": "CC(C)(C)OC(=O)N1CCC(C2=Nc3ccccc32)CC1", "score": -1.190224051475525, "best_so_far": 0.09763296693563461}
+{"call": 60401, "smiles": "CC(C)(C)OC(=O)N1CCC(C2=Nc3ccccc32)CC1", "score": -1.3231195211410522, "best_so_far": 0.09763296693563461}
+{"call": 60402, "smiles": "CC(C)(C)OC(=O)N1CCC(C2=Nc3ccccc32)CC1", "score": -1.3191660642623901, "best_so_far": 0.09763296693563461}
+{"call": 60403, "smiles": "O=CNc1n[nH]c(-c2ccc(Cl)cc2)n1", "score": -1.3852518796920776, "best_so_far": 0.09763296693563461}
+{"call": 60404, "smiles": "O=CNc1n[nH]c(-c2ccc(Cl)cc2)n1", "score": -1.422849416732788, "best_so_far": 0.09763296693563461}
+{"call": 60405, "smiles": "Cc1ccc(C(=O)N[C@H]2CCNC2)cn1", "score": -1.6864286661148071, "best_so_far": 0.09763296693563461}
+{"call": 60406, "smiles": "O=CNc1nc(-c2ccc(Cl)cc2)cs1", "score": -1.4927573204040527, "best_so_far": 0.09763296693563461}
+{"call": 60407, "smiles": "Fc1ccc(CN2CC[NH+](Cc3cccc(Br)c3)CC2)cc1", "score": -1.1877325773239136, "best_so_far": 0.09763296693563461}
+{"call": 60408, "smiles": "Cc1ccc(CNC(=O)Cc2nc3ccccc3[nH]2)cc1", "score": -1.2749758958816528, "best_so_far": 0.09763296693563461}
+{"call": 60409, "smiles": "C[C@@H](Oc1ccc(Br)cc1)C(=O)N[C@@H]1CCNC(=O)C1", "score": -1.3542217016220093, "best_so_far": 0.09763296693563461}
+{"call": 60410, "smiles": "O=C1CCCN1c1ccc(Br)cc1", "score": -1.637810230255127, "best_so_far": 0.09763296693563461}
+{"call": 60411, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Br", "score": -1.0825119018554688, "best_so_far": 0.09763296693563461}
+{"call": 60412, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.4571027755737305, "best_so_far": 0.09763296693563461}
+{"call": 60413, "smiles": "Nc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.1418284177780151, "best_so_far": 0.09763296693563461}
+{"call": 60414, "smiles": "Cc1ccc(CNC(=O)C2CCC(C3CC[NH2+]CC3)CC2)cc1", "score": -1.2022641897201538, "best_so_far": 0.09763296693563461}
+{"call": 60415, "smiles": "O=C1CCCN(C(=O)NC2CCC(c3ccccc3)CC2)C1", "score": -1.3502305746078491, "best_so_far": 0.09763296693563461}
+{"call": 60416, "smiles": "CC(C)[C@H](C)C(=O)NCc1ccc(N2CCOCC2)cc1", "score": -1.3888615369796753, "best_so_far": 0.09763296693563461}
+{"call": 60417, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCCC[C@H](O)C1", "score": -1.443905234336853, "best_so_far": 0.09763296693563461}
+{"call": 60418, "smiles": "O=C(CCCCc1ccc(F)cc1)N1CCN(c2cccc(F)c2)CC1", "score": -0.9659583568572998, "best_so_far": 0.09763296693563461}
+{"call": 60419, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(O)nc1O", "score": -1.131672978401184, "best_so_far": 0.09763296693563461}
+{"call": 60420, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.8565863370895386, "best_so_far": 0.09763296693563461}
+{"call": 60421, "smiles": "O=C(Cc1ccc(I)cn1)Nc1ccc(-c2ccccc2)cc1", "score": -1.1271510124206543, "best_so_far": 0.09763296693563461}
+{"call": 60422, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.191698431968689, "best_so_far": 0.09763296693563461}
+{"call": 60423, "smiles": "O=C(Cc1ccccc1F)Nc1ccc(N2CCOCC2)cc1", "score": -1.4911481142044067, "best_so_far": 0.09763296693563461}
+{"call": 60424, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060211658477783, "best_so_far": 0.09763296693563461}
+{"call": 60425, "smiles": "C[NH+]1CCC[C@H](C(=O)NC[C@H](O)Cc2ccc(Br)cc2)C1", "score": -1.3255919218063354, "best_so_far": 0.09763296693563461}
+{"call": 60426, "smiles": "O=C([C@H]1CCOc2ccccc21)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.8609287142753601, "best_so_far": 0.09763296693563461}
+{"call": 60427, "smiles": "C[C@H]1C[NH2+]CCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.3408057689666748, "best_so_far": 0.09763296693563461}
+{"call": 60428, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCCC[C@@H]2c2ccccc2)cc1", "score": -1.1429119110107422, "best_so_far": 0.09763296693563461}
+{"call": 60429, "smiles": "O=C(c1ccccc1F)N1CCN(C(=O)c2ccccc2F)CC1", "score": -0.781733512878418, "best_so_far": 0.09763296693563461}
+{"call": 60430, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC([C@H](O)c2ccccc2)CC1", "score": -1.0786857604980469, "best_so_far": 0.09763296693563461}
+{"call": 60431, "smiles": "Cc1cccc(C(=O)N2CCN(CC3CCCCC3)CC2)c1C", "score": -0.9881917238235474, "best_so_far": 0.09763296693563461}
+{"call": 60432, "smiles": "Nc1cc(-c2cccc(OCc3ccccc3)c2)ccc1F", "score": -1.2602707147598267, "best_so_far": 0.09763296693563461}
+{"call": 60433, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.7048375010490417, "best_so_far": 0.09763296693563461}
+{"call": 60434, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)n1", "score": -1.0505009889602661, "best_so_far": 0.09763296693563461}
+{"call": 60435, "smiles": "Cc1ccc(NC2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.3931719064712524, "best_so_far": 0.09763296693563461}
+{"call": 60436, "smiles": "Cc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "score": -1.1509020328521729, "best_so_far": 0.09763296693563461}
+{"call": 60437, "smiles": "N#C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1", "score": -0.6443134546279907, "best_so_far": 0.09763296693563461}
+{"call": 60438, "smiles": "Cc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.1618741750717163, "best_so_far": 0.09763296693563461}
+{"call": 60439, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6290525197982788, "best_so_far": 0.09763296693563461}
+{"call": 60440, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6694797277450562, "best_so_far": 0.09763296693563461}
+{"call": 60441, "smiles": "CCc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1", "score": -0.9642912149429321, "best_so_far": 0.09763296693563461}
+{"call": 60442, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1Cl", "score": -0.7190212607383728, "best_so_far": 0.09763296693563461}
+{"call": 60443, "smiles": "CN1CCN(c2ccc(OCc3ccc(F)cc3)cc2)CC1", "score": -1.332794189453125, "best_so_far": 0.09763296693563461}
+{"call": 60444, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44158151745796204, "best_so_far": 0.09763296693563461}
+{"call": 60445, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8904009461402893, "best_so_far": 0.09763296693563461}
+{"call": 60446, "smiles": "Fc1ccc(OCc2ccc(-c3ccc(Br)cc3)cc2)cc1", "score": -1.1809840202331543, "best_so_far": 0.09763296693563461}
+{"call": 60447, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)s1", "score": -0.9709702730178833, "best_so_far": 0.09763296693563461}
+{"call": 60448, "smiles": "Cn1ccc(C(=O)Nc2ccc(-c3ccc(Cl)cc3)s2)n1", "score": -1.0449522733688354, "best_so_far": 0.09763296693563461}
+{"call": 60449, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1cc(-c2ccccc2)[nH]n1", "score": -1.2479066848754883, "best_so_far": 0.09763296693563461}
+{"call": 60450, "smiles": "Cc1cc(NC(=O)c2cn[nH]c2-c2ccc(Br)cc2)no1", "score": -1.0429116487503052, "best_so_far": 0.09763296693563461}
+{"call": 60451, "smiles": "O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(Cl)cc1", "score": -1.08903968334198, "best_so_far": 0.09763296693563461}
+{"call": 60452, "smiles": "Cc1cc(NCc2ccc(Cl)cc2)nc(-c2ccccc2)n1", "score": -1.0753848552703857, "best_so_far": 0.09763296693563461}
+{"call": 60453, "smiles": "CC1CCN(c2ccc(C(=O)Nc3ccccn3)cc2)C1=O", "score": -1.1075235605239868, "best_so_far": 0.09763296693563461}
+{"call": 60454, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@H]1O)c1ccc(-c2ccc(F)cc2)cc1", "score": -1.0809087753295898, "best_so_far": 0.09763296693563461}
+{"call": 60455, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.4761050939559937, "best_so_far": 0.09763296693563461}
+{"call": 60456, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1981621980667114, "best_so_far": 0.09763296693563461}
+{"call": 60457, "smiles": "Nc1ccc(C[NH+]2CCC(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2182039022445679, "best_so_far": 0.09763296693563461}
+{"call": 60458, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(N2CCCC2=O)CC1", "score": -1.0623116493225098, "best_so_far": 0.09763296693563461}
+{"call": 60459, "smiles": "Cc1cccc(CCCCC(=O)NCc2ncc(C)o2)c1", "score": -1.5661637783050537, "best_so_far": 0.09763296693563461}
+{"call": 60460, "smiles": "Nc1ccc(N2CCN(C(=O)CCCCc3cccc(Cl)c3)CC2)cc1", "score": -0.9112832546234131, "best_so_far": 0.09763296693563461}
+{"call": 60461, "smiles": "O=C(CCCCc1ccc(F)cc1)N1CCN(c2cccc(O)c2)CC1", "score": -1.0861080884933472, "best_so_far": 0.09763296693563461}
+{"call": 60462, "smiles": "Cc1cccc(NC(=O)CCCC=O)c1", "score": -1.797922134399414, "best_so_far": 0.09763296693563461}
+{"call": 60463, "smiles": "Cc1c(Cl)cccc1CCC(=O)NCc1ccc(Br)cn1", "score": -0.8179196119308472, "best_so_far": 0.09763296693563461}
+{"call": 60464, "smiles": "Cc1cccc(NC(=O)C2CCN(c3ccccn3)CC2)c1C", "score": -0.9204729199409485, "best_so_far": 0.09763296693563461}
+{"call": 60465, "smiles": "Cc1cccc(NC(=O)N2CCC([NH+]3CCOCC3)CC2)c1C", "score": -1.0531954765319824, "best_so_far": 0.09763296693563461}
+{"call": 60466, "smiles": "Cc1c(O)cccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "score": -1.1374280452728271, "best_so_far": 0.09763296693563461}
+{"call": 60467, "smiles": "COc1ccccc1C(=O)Nc1ccc(S(N)(=O)=O)cc1", "score": -1.43002450466156, "best_so_far": 0.09763296693563461}
+{"call": 60468, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1", "score": -1.0258196592330933, "best_so_far": 0.09763296693563461}
+{"call": 60469, "smiles": "COc1ccc(CNC(=O)N2CC[C@H](O)C2)cc1", "score": -1.6303952932357788, "best_so_far": 0.09763296693563461}
+{"call": 60470, "smiles": "COc1ccc(C(=O)N2CCN(C3CC[NH+](C)CC3)CC2)cc1", "score": -1.1230272054672241, "best_so_far": 0.09763296693563461}
+{"call": 60471, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7546542882919312, "best_so_far": 0.09763296693563461}
+{"call": 60472, "smiles": "O=C(c1ccc(CO)cc1)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0498969554901123, "best_so_far": 0.09763296693563461}
+{"call": 60473, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4415706694126129, "best_so_far": 0.09763296693563461}
+{"call": 60474, "smiles": "O=CN1CCC(Cl)CC1", "score": -1.9014655351638794, "best_so_far": 0.09763296693563461}
+{"call": 60475, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)ccc1F", "score": -0.7251300811767578, "best_so_far": 0.09763296693563461}
+{"call": 60476, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1C", "score": -0.8642306327819824, "best_so_far": 0.09763296693563461}
+{"call": 60477, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1N", "score": -0.8126610517501831, "best_so_far": 0.09763296693563461}
+{"call": 60478, "smiles": "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1F", "score": -0.7883923649787903, "best_so_far": 0.09763296693563461}
+{"call": 60479, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.758650541305542, "best_so_far": 0.09763296693563461}
+{"call": 60480, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1C", "score": -0.7863479256629944, "best_so_far": 0.09763296693563461}
+{"call": 60481, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6657760143280029, "best_so_far": 0.09763296693563461}
+{"call": 60482, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.8504415154457092, "best_so_far": 0.09763296693563461}
+{"call": 60483, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@@H]1C", "score": -0.5078949332237244, "best_so_far": 0.09763296693563461}
+{"call": 60484, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7203111052513123, "best_so_far": 0.09763296693563461}
+{"call": 60485, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H]1C", "score": -0.5670850276947021, "best_so_far": 0.09763296693563461}
+{"call": 60486, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1", "score": -0.8001391887664795, "best_so_far": 0.09763296693563461}
+{"call": 60487, "smiles": "Cc1c(Cl)cccc1OCCC(=O)Nc1ccc(I)cc1", "score": -1.1321513652801514, "best_so_far": 0.09763296693563461}
+{"call": 60488, "smiles": "Cc1cccc(CCC(=O)NCc2cncc(Br)c2)c1C", "score": -1.0216107368469238, "best_so_far": 0.09763296693563461}
+{"call": 60489, "smiles": "Cc1c(Br)cccc1CCC(=O)NCc1ccc(Cl)nc1", "score": -0.8758090138435364, "best_so_far": 0.09763296693563461}
+{"call": 60490, "smiles": "Cc1cccc(OCC(=O)Nc2cc(Br)ccc2F)c1C", "score": -0.8991770148277283, "best_so_far": 0.09763296693563461}
+{"call": 60491, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2789539098739624, "best_so_far": 0.09763296693563461}
+{"call": 60492, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ncccc3F)CC2)cc1", "score": -0.9966006875038147, "best_so_far": 0.09763296693563461}
+{"call": 60493, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ccc(F)nc1", "score": -0.8797227144241333, "best_so_far": 0.09763296693563461}
+{"call": 60494, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1cccc(O)c1", "score": -1.5209790468215942, "best_so_far": 0.09763296693563461}
+{"call": 60495, "smiles": "O=C(CCCCc1ccccc1)NC(CO)c1cccc(O)c1", "score": -1.53617262840271, "best_so_far": 0.09763296693563461}
+{"call": 60496, "smiles": "O=C(CCCCc1ccccc1)NC[C@H](O)c1cccc(F)c1", "score": -1.5126410722732544, "best_so_far": 0.09763296693563461}
+{"call": 60497, "smiles": "Cc1cccc(N2CCN(C(=O)CCCCc3ccc(F)cc3)CC2)c1", "score": -1.0079209804534912, "best_so_far": 0.09763296693563461}
+{"call": 60498, "smiles": "Cc1nc(CNC(=O)CCCCc2cccc(Cl)c2)n[nH]1", "score": -1.1159642934799194, "best_so_far": 0.09763296693563461}
+{"call": 60499, "smiles": "Cc1cccc(-c2ccc(NC(=O)c3ccccn3)cc2)c1C", "score": -0.993716299533844, "best_so_far": 0.09763296693563461}
+{"call": 60500, "smiles": "Cc1cccc(N2CCC(NC(=O)c3ccccn3)CC2)c1C", "score": -0.9371065497398376, "best_so_far": 0.09763296693563461}
+{"call": 60501, "smiles": "Cc1cccc([C@@H]2C[C@H]2NC(=O)c2ccc(N)nc2)c1C", "score": -0.7990851402282715, "best_so_far": 0.09763296693563461}
+{"call": 60502, "smiles": "Cc1cccc(-c2cccc(C(=O)N[C@H]3CCC[NH2+]C3)c2)c1C", "score": -1.0911154747009277, "best_so_far": 0.09763296693563461}
+{"call": 60503, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4441285729408264, "best_so_far": 0.09763296693563461}
+{"call": 60504, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.43669068813323975, "best_so_far": 0.09763296693563461}
+{"call": 60505, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.530465841293335, "best_so_far": 0.09763296693563461}
+{"call": 60506, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.36050137877464294, "best_so_far": 0.09763296693563461}
+{"call": 60507, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H]1C", "score": -0.5680275559425354, "best_so_far": 0.09763296693563461}
+{"call": 60508, "smiles": "C[C@H]1CCCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.8170002698898315, "best_so_far": 0.09763296693563461}
+{"call": 60509, "smiles": "C[C@@H]1CCCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.8192613124847412, "best_so_far": 0.09763296693563461}
+{"call": 60510, "smiles": "C[C@@H]1CCCCN(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.7977494597434998, "best_so_far": 0.09763296693563461}
+{"call": 60511, "smiles": "C[C@H]1CCCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@H]1C", "score": -0.5020369291305542, "best_so_far": 0.09763296693563461}
+{"call": 60512, "smiles": "C[C@@H]1[C@@H](C)CCCN1C(=O)C(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6909857392311096, "best_so_far": 0.09763296693563461}
+{"call": 60513, "smiles": "C[C@H]1CC[C@@H](C)N(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -0.5751221776008606, "best_so_far": 0.09763296693563461}
+{"call": 60514, "smiles": "C[C@H]1CC[C@@H](C)N(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -0.5605499744415283, "best_so_far": 0.09763296693563461}
+{"call": 60515, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(C)c3)CC2)cc1", "score": -0.9239212870597839, "best_so_far": 0.09763296693563461}
+{"call": 60516, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8206995129585266, "best_so_far": 0.09763296693563461}
+{"call": 60517, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1C", "score": -0.881331205368042, "best_so_far": 0.09763296693563461}
+{"call": 60518, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.7283390164375305, "best_so_far": 0.09763296693563461}
+{"call": 60519, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N", "score": -0.8088324666023254, "best_so_far": 0.09763296693563461}
+{"call": 60520, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274289727210999, "best_so_far": 0.09763296693563461}
+{"call": 60521, "smiles": "Nc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1Cl", "score": -0.687158465385437, "best_so_far": 0.09763296693563461}
+{"call": 60522, "smiles": "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7516636848449707, "best_so_far": 0.09763296693563461}
+{"call": 60523, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.9479097723960876, "best_so_far": 0.09763296693563461}
+{"call": 60524, "smiles": "O=C(Cc1cc(F)cc(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6877831816673279, "best_so_far": 0.09763296693563461}
+{"call": 60525, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(C)c3)CC2)cc1", "score": -0.9239053130149841, "best_so_far": 0.09763296693563461}
+{"call": 60526, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274277210235596, "best_so_far": 0.09763296693563461}
+{"call": 60527, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.41325029730796814, "best_so_far": 0.09763296693563461}
+{"call": 60528, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7622177004814148, "best_so_far": 0.09763296693563461}
+{"call": 60529, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3790247142314911, "best_so_far": 0.09763296693563461}
+{"call": 60530, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7436557412147522, "best_so_far": 0.09763296693563461}
+{"call": 60531, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(N)cc3)CC2)cc1O", "score": -0.9261893033981323, "best_so_far": 0.09763296693563461}
+{"call": 60532, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.8492066264152527, "best_so_far": 0.09763296693563461}
+{"call": 60533, "smiles": "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7274177670478821, "best_so_far": 0.09763296693563461}
+{"call": 60534, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1C", "score": -0.9731142520904541, "best_so_far": 0.09763296693563461}
+{"call": 60535, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.1897794008255005, "best_so_far": 0.09763296693563461}
+{"call": 60536, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.8384262323379517, "best_so_far": 0.09763296693563461}
+{"call": 60537, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0707530975341797, "best_so_far": 0.09763296693563461}
+{"call": 60538, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.121054768562317, "best_so_far": 0.09763296693563461}
+{"call": 60539, "smiles": "CC(=O)CCCC(=O)NCc1ccc(N2CC[NH2+]CC2)cc1", "score": -1.5287604331970215, "best_so_far": 0.09763296693563461}
+{"call": 60540, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1", "score": -1.04308021068573, "best_so_far": 0.09763296693563461}
+{"call": 60541, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.2538405656814575, "best_so_far": 0.09763296693563461}
+{"call": 60542, "smiles": "C[C@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9463956952095032, "best_so_far": 0.09763296693563461}
+{"call": 60543, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.1749073266983032, "best_so_far": 0.09763296693563461}
+{"call": 60544, "smiles": "O=C(Nc1ccc(Br)cc1Br)c1cccc(-c2ccccc2)c1", "score": -0.9646525382995605, "best_so_far": 0.09763296693563461}
+{"call": 60545, "smiles": "O=C(NCC(F)(F)F)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8763415813446045, "best_so_far": 0.09763296693563461}
+{"call": 60546, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.107271671295166, "best_so_far": 0.09763296693563461}
+{"call": 60547, "smiles": "Cc1ccc(CNC2CCCOC2c2ccccc2)cc1C", "score": -1.4732500314712524, "best_so_far": 0.09763296693563461}
+{"call": 60548, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1ccc(F)cc1F", "score": -0.8850540518760681, "best_so_far": 0.09763296693563461}
+{"call": 60549, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.5914679169654846, "best_so_far": 0.09763296693563461}
+{"call": 60550, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2C)cc1", "score": -1.2768239974975586, "best_so_far": 0.09763296693563461}
+{"call": 60551, "smiles": "O=C(CC[NH+]1CCSCC1)Nc1ccc(N2CCOCC2)cc1", "score": -1.4789679050445557, "best_so_far": 0.09763296693563461}
+{"call": 60552, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)C2CCCC2)CC1", "score": -1.5295770168304443, "best_so_far": 0.09763296693563461}
+{"call": 60553, "smiles": "O=C(N[C@H]1C[C@@H]1C1CCOCC1)N1CCC[C@H]1c1ccccc1", "score": -1.232511043548584, "best_so_far": 0.09763296693563461}
+{"call": 60554, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)s1", "score": -0.975741982460022, "best_so_far": 0.09763296693563461}
+{"call": 60555, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "score": -1.103872299194336, "best_so_far": 0.09763296693563461}
+{"call": 60556, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.95975261926651, "best_so_far": 0.09763296693563461}
+{"call": 60557, "smiles": "CN1CCN(Cc2ccc(Oc3ccc(Cl)cc3)cc2)CC1", "score": -1.3483651876449585, "best_so_far": 0.09763296693563461}
+{"call": 60558, "smiles": "Cn1cc(NCc2ccc(Br)cc2F)c(-c2ccccc2)n1", "score": -0.7880616784095764, "best_so_far": 0.09763296693563461}
+{"call": 60559, "smiles": "Cc1ccc(CNC(=O)N2CCC3(CCOCC3)C2)cc1", "score": -1.5672253370285034, "best_so_far": 0.09763296693563461}
+{"call": 60560, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(F)cc2)cn1", "score": -1.3293497562408447, "best_so_far": 0.09763296693563461}
+{"call": 60561, "smiles": "COc1ccc(CC(=O)Nc2ccc3c(c2)CCO3)cc1", "score": -1.4689064025878906, "best_so_far": 0.09763296693563461}
+{"call": 60562, "smiles": "Cc1cccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc12", "score": -0.48037034273147583, "best_so_far": 0.09763296693563461}
+{"call": 60563, "smiles": "O=C(Cc1cccc(N2CCOCC2)c1)Nc1ccc(Cl)cc1", "score": -1.3250585794448853, "best_so_far": 0.09763296693563461}
+{"call": 60564, "smiles": "CC(CN=C(O)CNC(=O)c1ccccc1)N1CCCCC1", "score": -1.5150020122528076, "best_so_far": 0.09763296693563461}
+{"call": 60565, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0071046352386475, "best_so_far": 0.09763296693563461}
+{"call": 60566, "smiles": "Clc1ccc(CNC2CCN(c3cccc(Cl)c3)CC2)cc1", "score": -0.9947956204414368, "best_so_far": 0.09763296693563461}
+{"call": 60567, "smiles": "O=C(c1ccccc1F)N1CCN(C(=O)[C@@H]2CC=CCC2)CC1", "score": -1.1754770278930664, "best_so_far": 0.09763296693563461}
+{"call": 60568, "smiles": "O=C([C@H]1CCCC[NH+]1CCc1ccc(Cl)cc1)N1CCOCC1", "score": -1.2123745679855347, "best_so_far": 0.09763296693563461}
+{"call": 60569, "smiles": "CC(C)[NH+]1CCC(C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1", "score": -0.9971511363983154, "best_so_far": 0.09763296693563461}
+{"call": 60570, "smiles": "Cc1ccc(C(=O)N2CCC(OC3CCCCC3)CC2)c(N)c1", "score": -1.1090264320373535, "best_so_far": 0.09763296693563461}
+{"call": 60571, "smiles": "O=C(c1ccccc1CCl)N1CCC(c2cccc(F)c2)CC1", "score": -0.966497540473938, "best_so_far": 0.09763296693563461}
+{"call": 60572, "smiles": "NS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCCCC3)cc2)C1", "score": -1.058653712272644, "best_so_far": 0.09763296693563461}
+{"call": 60573, "smiles": "C[C@H]1[NH2+]CCC[C@@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.015035629272461, "best_so_far": 0.09763296693563461}
+{"call": 60574, "smiles": "Cc1cccc(C2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)c1", "score": -0.415353000164032, "best_so_far": 0.09763296693563461}
+{"call": 60575, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(C)s3)CC2)c(F)c1", "score": -1.0053012371063232, "best_so_far": 0.09763296693563461}
+{"call": 60576, "smiles": "CC1CC[NH+]([C@H](C)C(=O)NCc2ccc(O)cc2Br)CC1", "score": -0.943825900554657, "best_so_far": 0.09763296693563461}
+{"call": 60577, "smiles": "Cc1ccc(CNC(=O)c2ccc(F)c3cccnc23)o1", "score": -1.043051838874817, "best_so_far": 0.09763296693563461}
+{"call": 60578, "smiles": "Cc1nc(CN2CC[NH+](Cc3ccc(Br)cc3F)CC2)cs1", "score": -0.8048158884048462, "best_so_far": 0.09763296693563461}
+{"call": 60579, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7665479779243469, "best_so_far": 0.09763296693563461}
+{"call": 60580, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1492860317230225, "best_so_far": 0.09763296693563461}
+{"call": 60581, "smiles": "Cc1ccc(C(=O)N2CC[NH+]3CCN(c4ccc(F)cc4)C[C@@H]3C2)cc1", "score": -0.6601954698562622, "best_so_far": 0.09763296693563461}
+{"call": 60582, "smiles": "O=C(Nc1ccccc1O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0691224336624146, "best_so_far": 0.09763296693563461}
+{"call": 60583, "smiles": "CC(C)(C)[NH+]1CCC(C(=O)Nc2ccc(Br)c(O)c2)CC1", "score": -0.847082257270813, "best_so_far": 0.09763296693563461}
+{"call": 60584, "smiles": "O=C(Nc1ccc(O)cc1)C1(c2ccc(F)cc2)CCC1", "score": -1.3646026849746704, "best_so_far": 0.09763296693563461}
+{"call": 60585, "smiles": "CC(C)C(C)(C)NC(=O)c1ccc(N2CCOCC2)cc1", "score": -1.3245350122451782, "best_so_far": 0.09763296693563461}
+{"call": 60586, "smiles": "O=C(N[C@@H]1CC12CCC2)c1cn[nH]c1-c1ccc(Br)cc1", "score": -1.0160443782806396, "best_so_far": 0.09763296693563461}
+{"call": 60587, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "score": -1.037009358406067, "best_so_far": 0.09763296693563461}
+{"call": 60588, "smiles": "O=C(Nc1ccc(Cl)cc1O)N1CCOC[C@@H]1c1ccccc1", "score": -1.1163749694824219, "best_so_far": 0.09763296693563461}
+{"call": 60589, "smiles": "O=C(Nc1ccc(F)cc1[O-])N1CCN(c2ccccc2)CC1", "score": -1.169820785522461, "best_so_far": 0.09763296693563461}
+{"call": 60590, "smiles": "C[C@]1(O)CCN(C(=O)N[C@@H]2CCC[C@@H]2c2ccccc2)C1", "score": -1.517757534980774, "best_so_far": 0.09763296693563461}
+{"call": 60591, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1C", "score": -1.15445077419281, "best_so_far": 0.09763296693563461}
+{"call": 60592, "smiles": "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "score": -1.2427397966384888, "best_so_far": 0.09763296693563461}
+{"call": 60593, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0520431995391846, "best_so_far": 0.09763296693563461}
+{"call": 60594, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -1.0372651815414429, "best_so_far": 0.09763296693563461}
+{"call": 60595, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -0.9015956521034241, "best_so_far": 0.09763296693563461}
+{"call": 60596, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8473007678985596, "best_so_far": 0.09763296693563461}
+{"call": 60597, "smiles": "Cc1ccccc1NC(=O)c1sc(-c2ccc(Cl)cc2)nc1C", "score": -0.5911823511123657, "best_so_far": 0.09763296693563461}
+{"call": 60598, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.238935947418213, "best_so_far": 0.09763296693563461}
+{"call": 60599, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2cccc(Cl)c2)CC1", "score": -0.6836093664169312, "best_so_far": 0.09763296693563461}
+{"call": 60600, "smiles": "O=C(c1ccncc1F)N1CCC(Oc2cccc(Cl)c2)CC1", "score": -0.9373695254325867, "best_so_far": 0.09763296693563461}
+{"call": 60601, "smiles": "Nc1cccc(C2CCN(C(=O)c3cc(F)c(Cl)c(F)c3)CC2)c1", "score": -0.28814613819122314, "best_so_far": 0.09763296693563461}
+{"call": 60602, "smiles": "Cc1cccc(OC2CCN(C(=O)c3ncccc3C)CC2)c1", "score": -1.1043342351913452, "best_so_far": 0.09763296693563461}
+{"call": 60603, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)nc1", "score": -1.0369161367416382, "best_so_far": 0.09763296693563461}
+{"call": 60604, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cn1", "score": -1.3845096826553345, "best_so_far": 0.09763296693563461}
+{"call": 60605, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9215699434280396, "best_so_far": 0.09763296693563461}
+{"call": 60606, "smiles": "Cc1ccc(NC(=O)N2CCCN(c3ccccc3)CC2)cc1", "score": -1.3660372495651245, "best_so_far": 0.09763296693563461}
+{"call": 60607, "smiles": "O=C(Nc1ccc(F)cc1)c1ccccc1Cl", "score": -1.579034686088562, "best_so_far": 0.09763296693563461}
+{"call": 60608, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1", "score": -0.6565272212028503, "best_so_far": 0.09763296693563461}
+{"call": 60609, "smiles": "O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCOC2(CCOCC2)C1", "score": -1.1709651947021484, "best_so_far": 0.09763296693563461}
+{"call": 60610, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0962536334991455, "best_so_far": 0.09763296693563461}
+{"call": 60611, "smiles": "O=C(c1cc(Br)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3597569763660431, "best_so_far": 0.09763296693563461}
+{"call": 60612, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.48047611117362976, "best_so_far": 0.09763296693563461}
+{"call": 60613, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4853762686252594, "best_so_far": 0.09763296693563461}
+{"call": 60614, "smiles": "C[NH+]1CCN(C(=O)c2ccc(F)cc2)C[C@@]1(C)c1ccc(Cl)cc1", "score": -0.677308201789856, "best_so_far": 0.09763296693563461}
+{"call": 60615, "smiles": "Cc1nc(C[NH+]2CCN(Cc3ccc(F)cc3F)CC2)cs1", "score": -0.7920035123825073, "best_so_far": 0.09763296693563461}
+{"call": 60616, "smiles": "Cc1nc(C[NH+]2CCN(Cc3ccc(F)cc3Cl)CC2)cs1", "score": -0.7115299105644226, "best_so_far": 0.09763296693563461}
+{"call": 60617, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3F)CC2)o1", "score": -1.0297765731811523, "best_so_far": 0.09763296693563461}
+{"call": 60618, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)o1", "score": -1.081071376800537, "best_so_far": 0.09763296693563461}
+{"call": 60619, "smiles": "CC(C)C[NH+]1CCC(C(=O)Nc2cccc3cccnc23)CC1", "score": -1.0676792860031128, "best_so_far": 0.09763296693563461}
+{"call": 60620, "smiles": "CCCCC(=O)N1CCC(C(=O)N[C@@H]2CCC[C@H](C)C2)CC1", "score": -1.2054105997085571, "best_so_far": 0.09763296693563461}
+{"call": 60621, "smiles": "CCCCC(=O)N1CCC(C(=O)Nc2ccc(C)cc2)CC1", "score": -1.3374322652816772, "best_so_far": 0.09763296693563461}
+{"call": 60622, "smiles": "CC(C)(C)[NH+]1CCC(C(=O)Nc2ccc(F)cc2F)CC1", "score": -0.8134320974349976, "best_so_far": 0.09763296693563461}
+{"call": 60623, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(Br)c1", "score": -1.1757715940475464, "best_so_far": 0.09763296693563461}
+{"call": 60624, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "score": -0.9913618564605713, "best_so_far": 0.09763296693563461}
+{"call": 60625, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCO[C@H](c2ccccc2)C1", "score": -1.043250322341919, "best_so_far": 0.09763296693563461}
+{"call": 60626, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1684985160827637, "best_so_far": 0.09763296693563461}
+{"call": 60627, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(N)cc3)C2)s1", "score": -1.0556639432907104, "best_so_far": 0.09763296693563461}
+{"call": 60628, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)c[nH]1", "score": -1.1401361227035522, "best_so_far": 0.09763296693563461}
+{"call": 60629, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)cn1", "score": -1.0062391757965088, "best_so_far": 0.09763296693563461}
+{"call": 60630, "smiles": "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "score": -0.8474206328392029, "best_so_far": 0.09763296693563461}
+{"call": 60631, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2cccc(F)c2)CC1", "score": -0.5179850459098816, "best_so_far": 0.09763296693563461}
+{"call": 60632, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4383486807346344, "best_so_far": 0.09763296693563461}
+{"call": 60633, "smiles": "Nc1cccc(C2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)c1", "score": -0.36869534850120544, "best_so_far": 0.09763296693563461}
+{"call": 60634, "smiles": "Bc1cccc(C2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)c1", "score": -0.4258512854576111, "best_so_far": 0.09763296693563461}
+{"call": 60635, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.42832112312316895, "best_so_far": 0.09763296693563461}
+{"call": 60636, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46521633863449097, "best_so_far": 0.09763296693563461}
+{"call": 60637, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846691727638245, "best_so_far": 0.09763296693563461}
+{"call": 60638, "smiles": "O=C(c1cc(F)c(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.34094229340553284, "best_so_far": 0.09763296693563461}
+{"call": 60639, "smiles": "C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.49827998876571655, "best_so_far": 0.09763296693563461}
+{"call": 60640, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)[C@@H](C)C2)ccc1F", "score": -0.561955988407135, "best_so_far": 0.09763296693563461}
+{"call": 60641, "smiles": "C[C@@H]1CN(C(=O)c2ccc(Cl)c(F)c2)CCN1c1ccc(F)cc1", "score": -0.4191848635673523, "best_so_far": 0.09763296693563461}
+{"call": 60642, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)[C@H](C)C2)cc1O", "score": -0.6875105500221252, "best_so_far": 0.09763296693563461}
+{"call": 60643, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.43936222791671753, "best_so_far": 0.09763296693563461}
+{"call": 60644, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4754160940647125, "best_so_far": 0.09763296693563461}
+{"call": 60645, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5130822658538818, "best_so_far": 0.09763296693563461}
+{"call": 60646, "smiles": "O=C(c1ccc2c(O)cccc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7332452535629272, "best_so_far": 0.09763296693563461}
+{"call": 60647, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273618698120117, "best_so_far": 0.09763296693563461}
+{"call": 60648, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1", "score": -0.6546961665153503, "best_so_far": 0.09763296693563461}
+{"call": 60649, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "score": -0.4614030122756958, "best_so_far": 0.09763296693563461}
+{"call": 60650, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8953993916511536, "best_so_far": 0.09763296693563461}
+{"call": 60651, "smiles": "O=C(c1ccc(F)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.31904247403144836, "best_so_far": 0.09763296693563461}
+{"call": 60652, "smiles": "O=C(c1ccc(Cl)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1", "score": -0.25245577096939087, "best_so_far": 0.09763296693563461}
+{"call": 60653, "smiles": "CC1(C)CN(C(=O)c2ccc(O)cc2)CCN1c1ccc(F)cc1", "score": -0.8747150301933289, "best_so_far": 0.09763296693563461}
+{"call": 60654, "smiles": "CN1CCN(C(=O)c2ccc(O)cc2)CC1(C)c1ccc(F)cc1", "score": -0.9796584248542786, "best_so_far": 0.09763296693563461}
+{"call": 60655, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.43470022082328796, "best_so_far": 0.09763296693563461}
+{"call": 60656, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCC(c3cccc(F)c3)CC2)c1", "score": -0.8631179928779602, "best_so_far": 0.09763296693563461}
+{"call": 60657, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4cccc(F)c4)CC3)ccc2c1", "score": -0.5137972235679626, "best_so_far": 0.09763296693563461}
+{"call": 60658, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2cccc(Cl)c2)CC1", "score": -0.47663599252700806, "best_so_far": 0.09763296693563461}
+{"call": 60659, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3F)CC2)o1", "score": -1.1211532354354858, "best_so_far": 0.09763296693563461}
+{"call": 60660, "smiles": "Cc1nc(C[NH+]2CCN(Cc3ccc(F)cc3F)CC2)cs1", "score": -0.809918999671936, "best_so_far": 0.09763296693563461}
+{"call": 60661, "smiles": "Cc1nc(C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)no1", "score": -0.7669661641120911, "best_so_far": 0.09763296693563461}
+{"call": 60662, "smiles": "Cc1nc(C[NH+]2CCN(Cc3ccc(F)cc3Cl)CC2)cs1", "score": -0.7456413507461548, "best_so_far": 0.09763296693563461}
+{"call": 60663, "smiles": "Cc1cc(-c2ccccc2)cc(NCc2ccc(F)cc2)n1", "score": -1.1513276100158691, "best_so_far": 0.09763296693563461}
+{"call": 60664, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Br)c1", "score": -1.0447396039962769, "best_so_far": 0.09763296693563461}
+{"call": 60665, "smiles": "O=C(O)c1ccc(CNCc2ccccc2)cc1", "score": -1.719530463218689, "best_so_far": 0.09763296693563461}
+{"call": 60666, "smiles": "O=C(NC[C@H](O)Cc1ccc(O)cc1)c1ccc(F)cc1", "score": -1.554808497428894, "best_so_far": 0.09763296693563461}
+{"call": 60667, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1295863389968872, "best_so_far": 0.09763296693563461}
+{"call": 60668, "smiles": "Cc1cccc([C@@H]2C[C@H](NC(=O)c3ccccc3Cl)CCO2)c1", "score": -1.187001347541809, "best_so_far": 0.09763296693563461}
+{"call": 60669, "smiles": "O=C(c1ccc(F)cc1F)N1CCC[C@H](Cc2ccccc2)C1", "score": -1.101491928100586, "best_so_far": 0.09763296693563461}
+{"call": 60670, "smiles": "COc1ccc(CNC(=O)c2ccc(F)s2)cc1", "score": -1.5849850177764893, "best_so_far": 0.09763296693563461}
+{"call": 60671, "smiles": "Cc1cc(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)ccc1Br", "score": -0.9649873971939087, "best_so_far": 0.09763296693563461}
+{"call": 60672, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1F", "score": -1.3410433530807495, "best_so_far": 0.09763296693563461}
+{"call": 60673, "smiles": "C[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "score": -1.4243758916854858, "best_so_far": 0.09763296693563461}
+{"call": 60674, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "score": -1.1937899589538574, "best_so_far": 0.09763296693563461}
+{"call": 60675, "smiles": "CC1CN(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "score": -1.4936319589614868, "best_so_far": 0.09763296693563461}
+{"call": 60676, "smiles": "Cc1ccccc1CC(=O)N[C@H]1CCO[C@H](c2ccccc2)C1", "score": -1.5189143419265747, "best_so_far": 0.09763296693563461}
+{"call": 60677, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2940876483917236, "best_so_far": 0.09763296693563461}
+{"call": 60678, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccn1", "score": -0.9707469940185547, "best_so_far": 0.09763296693563461}
+{"call": 60679, "smiles": "O=C(c1cc(F)ccc1O)N1CCC(Cc2ccccc2)CC1", "score": -1.2234416007995605, "best_so_far": 0.09763296693563461}
+{"call": 60680, "smiles": "CN(C(=O)c1ccc(F)nc1)C1(c2ccc(Br)cc2)CC1", "score": -0.7990855574607849, "best_so_far": 0.09763296693563461}
+{"call": 60681, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Br)c1", "score": -1.0092473030090332, "best_so_far": 0.09763296693563461}
+{"call": 60682, "smiles": "CC(N=C(O)Oc1ccc(Cl)cc1)NCc1ccccc1", "score": -1.4942867755889893, "best_so_far": 0.09763296693563461}
+{"call": 60683, "smiles": "CC1(NC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)CCCC1", "score": -1.0574231147766113, "best_so_far": 0.09763296693563461}
+{"call": 60684, "smiles": "Cc1ccc(C(=O)NCCc2ccc(F)cc2F)cc1F", "score": -0.9696105122566223, "best_so_far": 0.09763296693563461}
+{"call": 60685, "smiles": "O=C(c1ccncc1)N1CC[NH+](Cc2ccc(Br)cc2F)CC1", "score": -0.8693808317184448, "best_so_far": 0.09763296693563461}
+{"call": 60686, "smiles": "COc1ccc(C(=O)Nc2nc3c(s2)CC[C@@H](C)C3)cc1", "score": -0.8518539071083069, "best_so_far": 0.09763296693563461}
+{"call": 60687, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.22084641456604, "best_so_far": 0.09763296693563461}
+{"call": 60688, "smiles": "CC(C)(O)CC(=O)Nc1ccc(OC(C)(C)C)cc1", "score": -1.6688408851623535, "best_so_far": 0.09763296693563461}
+{"call": 60689, "smiles": "COc1ccc(CNC(=O)C2(O)CCCC2)cc1", "score": -1.6840174198150635, "best_so_far": 0.09763296693563461}
+{"call": 60690, "smiles": "O=C(c1cccc(Cl)c1O)N1CCN(Cc2ccccc2)CC1", "score": -1.0333123207092285, "best_so_far": 0.09763296693563461}
+{"call": 60691, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0691533088684082, "best_so_far": 0.09763296693563461}
+{"call": 60692, "smiles": "C[C@@H](CC(=O)NC[C@@H]1CCC[NH+](C)C1)c1ccc(Br)cc1", "score": -1.2129768133163452, "best_so_far": 0.09763296693563461}
+{"call": 60693, "smiles": "CCc1ccc(NC(=O)N2CCO[C@H](C3CCOCC3)C2)cc1", "score": -1.4826514720916748, "best_so_far": 0.09763296693563461}
+{"call": 60694, "smiles": "O=C(CCCc1ccccc1)Nc1nc(-c2ccccc2)no1", "score": -1.4966328144073486, "best_so_far": 0.09763296693563461}
+{"call": 60695, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0229300260543823, "best_so_far": 0.09763296693563461}
+{"call": 60696, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1", "score": -1.0233006477355957, "best_so_far": 0.09763296693563461}
+{"call": 60697, "smiles": "Cc1ccc(C(=O)N(C)C2CCOC(c3ccccc3)C2)cn1", "score": -1.1512802839279175, "best_so_far": 0.09763296693563461}
+{"call": 60698, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)nc3)CC2)cc1", "score": -0.995517909526825, "best_so_far": 0.09763296693563461}
+{"call": 60699, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "score": -1.2100664377212524, "best_so_far": 0.09763296693563461}
+{"call": 60700, "smiles": "COc1ccc(CC(=O)Nc2cc(C)c(C)cc2Br)cc1", "score": -0.9905915856361389, "best_so_far": 0.09763296693563461}
+{"call": 60701, "smiles": "COc1ccc(C(=O)NC[C@@H]2CCCOc3ccccc32)cc1", "score": -1.237404465675354, "best_so_far": 0.09763296693563461}
+{"call": 60702, "smiles": "CCOc1ccc(-c2cn(C)nc2-c2ccc(Cl)cc2)cc1", "score": -1.0374598503112793, "best_so_far": 0.09763296693563461}
+{"call": 60703, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(N)c1", "score": -1.1304389238357544, "best_so_far": 0.09763296693563461}
+{"call": 60704, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9543538093566895, "best_so_far": 0.09763296693563461}
+{"call": 60705, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2cccc(O)c2)CC1", "score": -1.2006759643554688, "best_so_far": 0.09763296693563461}
+{"call": 60706, "smiles": "Cc1cc(Cl)ccc1CN1CCN(C(=O)c2ccccc2)CC1", "score": -1.0193930864334106, "best_so_far": 0.09763296693563461}
+{"call": 60707, "smiles": "O=C(Nc1ccc(Cl)cc1O)N1CCC[C@@H](c2ccccc2)C1", "score": -1.0201051235198975, "best_so_far": 0.09763296693563461}
+{"call": 60708, "smiles": "O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -0.954444944858551, "best_so_far": 0.09763296693563461}
+{"call": 60709, "smiles": "O=C(Nc1ncccc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8291274309158325, "best_so_far": 0.09763296693563461}
+{"call": 60710, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9592404365539551, "best_so_far": 0.09763296693563461}
+{"call": 60711, "smiles": "Cn1nccc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "score": -0.533901572227478, "best_so_far": 0.09763296693563461}
+{"call": 60712, "smiles": "O=C(Nc1cc(F)ccc1Cl)N1CCOC[C@H]1c1ccccc1", "score": -0.9927873015403748, "best_so_far": 0.09763296693563461}
+{"call": 60713, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(N)c1", "score": -1.071704626083374, "best_so_far": 0.09763296693563461}
+{"call": 60714, "smiles": "O=C(Nc1ccccc1)C1CCN(c2ccc(Cl)cc2F)CC1", "score": -0.8989088535308838, "best_so_far": 0.09763296693563461}
+{"call": 60715, "smiles": "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2cccc(I)c2)CC1", "score": -0.9071356654167175, "best_so_far": 0.09763296693563461}
+{"call": 60716, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0630288124084473, "best_so_far": 0.09763296693563461}
+{"call": 60717, "smiles": "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cs1", "score": -0.8976140022277832, "best_so_far": 0.09763296693563461}
+{"call": 60718, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0351883172988892, "best_so_far": 0.09763296693563461}
+{"call": 60719, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Br)c3)C2)cn1", "score": -0.9729201793670654, "best_so_far": 0.09763296693563461}
+{"call": 60720, "smiles": "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Br)CC1", "score": -0.9399819374084473, "best_so_far": 0.09763296693563461}
+{"call": 60721, "smiles": "Fc1ccc(OCc2ccc(-c3ccc(Br)cc3)nn2)cc1", "score": -1.0759809017181396, "best_so_far": 0.09763296693563461}
+{"call": 60722, "smiles": "Cc1ccccc1NC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.1024770736694336, "best_so_far": 0.09763296693563461}
+{"call": 60723, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)o2)CC1", "score": -1.1520099639892578, "best_so_far": 0.09763296693563461}
+{"call": 60724, "smiles": "Nc1cccc(N2CCN(C(=O)c3ccc(F)c4cccnc34)CC2)c1", "score": -0.5151628255844116, "best_so_far": 0.09763296693563461}
+{"call": 60725, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1385862827301025, "best_so_far": 0.09763296693563461}
+{"call": 60726, "smiles": "Cc1cc(Br)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.142709732055664, "best_so_far": 0.09763296693563461}
+{"call": 60727, "smiles": "O=C(c1cccc(O)c1)N1CCN(Cc2ccccc2Br)CC1", "score": -1.0342668294906616, "best_so_far": 0.09763296693563461}
+{"call": 60728, "smiles": "O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2O)CC1", "score": -1.0667527914047241, "best_so_far": 0.09763296693563461}
+{"call": 60729, "smiles": "CN=C(O)c1cccc(C(=O)N2CCN(c3cccc(F)c3)CC2)c1", "score": -0.8494656085968018, "best_so_far": 0.09763296693563461}
+{"call": 60730, "smiles": "Cc1cccc(CN2CCN(C(=O)c3ccccc3F)CC2)c1", "score": -1.1998721361160278, "best_so_far": 0.09763296693563461}
+{"call": 60731, "smiles": "O=C(Nc1ccc(O)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -1.130278468132019, "best_so_far": 0.09763296693563461}
+{"call": 60732, "smiles": "O=C(Nc1ncccn1)[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "score": -0.704116702079773, "best_so_far": 0.09763296693563461}
+{"call": 60733, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "score": -0.8920180797576904, "best_so_far": 0.09763296693563461}
+{"call": 60734, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Br)c1", "score": -0.954862654209137, "best_so_far": 0.09763296693563461}
+{"call": 60735, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ccccc2)C1", "score": -0.8352675437927246, "best_so_far": 0.09763296693563461}
+{"call": 60736, "smiles": "Cc1ccc(N2CCC[C@@H](NC(=O)c3ccccc3Cl)C2)cc1", "score": -1.0645406246185303, "best_so_far": 0.09763296693563461}
+{"call": 60737, "smiles": "O=C(Nc1ccc(F)cc1Cl)[C@H]1CCCN(c2ccccc2)C1", "score": -0.8927101492881775, "best_so_far": 0.09763296693563461}
+{"call": 60738, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.072065830230713, "best_so_far": 0.09763296693563461}
+{"call": 60739, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1021610498428345, "best_so_far": 0.09763296693563461}
+{"call": 60740, "smiles": "Cc1cc(C(=O)NC2CCN(c3ccc(F)cc3)C2)no1", "score": -1.135440707206726, "best_so_far": 0.09763296693563461}
+{"call": 60741, "smiles": "O=C(N[C@@H]1CCC[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.0136561393737793, "best_so_far": 0.09763296693563461}
+{"call": 60742, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060227155685425, "best_so_far": 0.09763296693563461}
+{"call": 60743, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@@H]1CCCC[NH2+]1", "score": -0.8186166286468506, "best_so_far": 0.09763296693563461}
+{"call": 60744, "smiles": "Cc1ccc(C(=O)N[C@H](C)Cc2ccc(F)cc2F)cn1", "score": -1.0014889240264893, "best_so_far": 0.09763296693563461}
+{"call": 60745, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.683707594871521, "best_so_far": 0.09763296693563461}
+{"call": 60746, "smiles": "Cc1cc(O)ccc1NC(=O)[C@H]1CCCCN1c1ccccc1", "score": -1.2404003143310547, "best_so_far": 0.09763296693563461}
+{"call": 60747, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -0.986298680305481, "best_so_far": 0.09763296693563461}
+{"call": 60748, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -0.9746853709220886, "best_so_far": 0.09763296693563461}
+{"call": 60749, "smiles": "O=C([C@H]1CCCC[C@@H]1O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.041184663772583, "best_so_far": 0.09763296693563461}
+{"call": 60750, "smiles": "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -0.9505122900009155, "best_so_far": 0.09763296693563461}
+{"call": 60751, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.1667249202728271, "best_so_far": 0.09763296693563461}
+{"call": 60752, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)ns1", "score": -0.9733722805976868, "best_so_far": 0.09763296693563461}
+{"call": 60753, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -0.9140721559524536, "best_so_far": 0.09763296693563461}
+{"call": 60754, "smiles": "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)cn1", "score": -1.1836105585098267, "best_so_far": 0.09763296693563461}
+{"call": 60755, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cc1", "score": -1.1806294918060303, "best_so_far": 0.09763296693563461}
+{"call": 60756, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)nc1", "score": -1.1592742204666138, "best_so_far": 0.09763296693563461}
+{"call": 60757, "smiles": "O=C(c1ccncc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9839797019958496, "best_so_far": 0.09763296693563461}
+{"call": 60758, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1300557851791382, "best_so_far": 0.09763296693563461}
+{"call": 60759, "smiles": "Cc1cc(Cl)ccc1C(=O)NC1CC[NH+](C2CCOCC2)CC1", "score": -0.973087728023529, "best_so_far": 0.09763296693563461}
+{"call": 60760, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.8554216027259827, "best_so_far": 0.09763296693563461}
+{"call": 60761, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCOCC2)CC1", "score": -1.0747370719909668, "best_so_far": 0.09763296693563461}
+{"call": 60762, "smiles": "O=C(NC1CCSCC1)C1CCN(c2ccc(Cl)cc2F)CC1", "score": -0.6734275817871094, "best_so_far": 0.09763296693563461}
+{"call": 60763, "smiles": "CC(C)(C)NC(=O)[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "score": -0.6822860240936279, "best_so_far": 0.09763296693563461}
+{"call": 60764, "smiles": "O=C(NC1CCCCC1)[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "score": -0.6806087493896484, "best_so_far": 0.09763296693563461}
+{"call": 60765, "smiles": "CC(C)(C)NC(=O)[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "score": -0.6912272572517395, "best_so_far": 0.09763296693563461}
+{"call": 60766, "smiles": "O=C(NC1CCCCC1)[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "score": -0.6818081140518188, "best_so_far": 0.09763296693563461}
+{"call": 60767, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@H]1CCCOC1", "score": -0.968425452709198, "best_so_far": 0.09763296693563461}
+{"call": 60768, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@@H]2C[C@H]2c2ccc(F)cc2F)C1", "score": -0.8649221658706665, "best_so_far": 0.09763296693563461}
+{"call": 60769, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)[C@H]1CCC[NH2+]C1", "score": -0.9098266363143921, "best_so_far": 0.09763296693563461}
+{"call": 60770, "smiles": "C[NH+]1CCC[C@H](C(=O)N[C@@H]2C[C@H]2c2ccc(F)cc2F)C1", "score": -0.8650404214859009, "best_so_far": 0.09763296693563461}
+{"call": 60771, "smiles": "O=C(N[C@H]1CCC[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -0.9474552273750305, "best_so_far": 0.09763296693563461}
+{"call": 60772, "smiles": "Cc1cc(F)ccc1NC(=O)[C@@H]1CCCN(c2ccccc2)C1", "score": -1.0311943292617798, "best_so_far": 0.09763296693563461}
+{"call": 60773, "smiles": "O=C(Nc1ccc(Cl)cc1O)N1CCC[C@H](c2ccccc2)C1", "score": -1.0174065828323364, "best_so_far": 0.09763296693563461}
+{"call": 60774, "smiles": "Cc1cc(F)ccc1NC(=O)[C@H]1CCCN(c2ccccc2)C1", "score": -1.0288835763931274, "best_so_far": 0.09763296693563461}
+{"call": 60775, "smiles": "O=CN1CCN(c2cccc(Br)c2)CC1", "score": -1.5965062379837036, "best_so_far": 0.09763296693563461}
+{"call": 60776, "smiles": "O=CN1CCN(c2cccc(F)c2)CC1", "score": -1.7442471981048584, "best_so_far": 0.09763296693563461}
+{"call": 60777, "smiles": "Cc1cccc(N2CCN(C=O)CC2)c1", "score": -1.7222830057144165, "best_so_far": 0.09763296693563461}
+{"call": 60778, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3cccc(Br)c3)CC2)c1", "score": -0.807924211025238, "best_so_far": 0.09763296693563461}
+{"call": 60779, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.2715121507644653, "best_so_far": 0.09763296693563461}
+{"call": 60780, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.1372431516647339, "best_so_far": 0.09763296693563461}
+{"call": 60781, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589088559150696, "best_so_far": 0.09763296693563461}
+{"call": 60782, "smiles": "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)nc1", "score": -0.9997709393501282, "best_so_far": 0.09763296693563461}
+{"call": 60783, "smiles": "Cc1cc(F)ccc1NC(=O)[C@H]1CCCN(c2ccccc2)C1", "score": -1.1400549411773682, "best_so_far": 0.09763296693563461}
+{"call": 60784, "smiles": "Cc1cc(F)ccc1NC(=O)[C@H]1CCC[C@H](c2ccccc2)C1", "score": -1.0145106315612793, "best_so_far": 0.09763296693563461}
+{"call": 60785, "smiles": "O=C(Nc1ccc(F)cc1O)[C@H]1CCCN(c2ccccc2)C1", "score": -1.0838375091552734, "best_so_far": 0.09763296693563461}
+{"call": 60786, "smiles": "O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(c2ccccc2)C1", "score": -0.9629599452018738, "best_so_far": 0.09763296693563461}
+{"call": 60787, "smiles": "[NH3+][C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0118653774261475, "best_so_far": 0.09763296693563461}
+{"call": 60788, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0093070268630981, "best_so_far": 0.09763296693563461}
+{"call": 60789, "smiles": "O=C([C@H]1CCCC[C@H]1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.049942970275879, "best_so_far": 0.09763296693563461}
+{"call": 60790, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0693472623825073, "best_so_far": 0.09763296693563461}
+{"call": 60791, "smiles": "O=C(Cc1cccc(F)c1)NCC1CCS(=O)(=O)C1", "score": -1.627087950706482, "best_so_far": 0.09763296693563461}
+{"call": 60792, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.0707943439483643, "best_so_far": 0.09763296693563461}
+{"call": 60793, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2003909349441528, "best_so_far": 0.09763296693563461}
+{"call": 60794, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0834935903549194, "best_so_far": 0.09763296693563461}
+{"call": 60795, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Br)cc2)CC1", "score": -0.9417209029197693, "best_so_far": 0.09763296693563461}
+{"call": 60796, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9977707266807556, "best_so_far": 0.09763296693563461}
+{"call": 60797, "smiles": "O=C(CCc1cccc(Br)c1)NCc1ccc(O)cc1F", "score": -1.1652858257293701, "best_so_far": 0.09763296693563461}
+{"call": 60798, "smiles": "O=C(C1CCC(c2ccc(O)cc2)CC1)N1CCC(CO)CC1", "score": -1.1080443859100342, "best_so_far": 0.09763296693563461}
+{"call": 60799, "smiles": "c1ccc(-c2noc(-c3ccc(CN4CCOCC4)cc3)n2)cc1", "score": -1.27069091796875, "best_so_far": 0.09763296693563461}
+{"call": 60800, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccn3)CC2)c(Cl)c1", "score": -0.8646082282066345, "best_so_far": 0.09763296693563461}
+{"call": 60801, "smiles": "O=C(c1ccncc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.8595584034919739, "best_so_far": 0.09763296693563461}
+{"call": 60802, "smiles": "Nc1ccc(C(=O)NC2CC(c3ccc(Br)cc3)C2)cn1", "score": -0.9324650764465332, "best_so_far": 0.09763296693563461}
+{"call": 60803, "smiles": "Cn1ncc2ccc(C(=O)NCc3ccc(O)cc3)cc21", "score": -1.110579252243042, "best_so_far": 0.09763296693563461}
+{"call": 60804, "smiles": "Cc1cccc(CNC(=O)c2ccc3c(c2)OCCO3)c1", "score": -1.3900209665298462, "best_so_far": 0.09763296693563461}
+{"call": 60805, "smiles": "O=C(Nc1ccccc1O)N1CCC(c2ccc(O)cc2)CC1", "score": -1.1730128526687622, "best_so_far": 0.09763296693563461}
+{"call": 60806, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.46493908762931824, "best_so_far": 0.09763296693563461}
+{"call": 60807, "smiles": "COc1ccc(C(=O)NC2CCC(S(C)(=O)=O)CC2)cc1", "score": -1.4560705423355103, "best_so_far": 0.09763296693563461}
+{"call": 60808, "smiles": "Cc1ccc(CC(=O)N[C@H]2CCOC3(CCCCCC3)C2)cc1C", "score": -1.402381181716919, "best_so_far": 0.09763296693563461}
+{"call": 60809, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H](c3ccccc3)C2)c(C)c1", "score": -1.1200735569000244, "best_so_far": 0.09763296693563461}
+{"call": 60810, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)[nH]n2)no1", "score": -1.1762443780899048, "best_so_far": 0.09763296693563461}
+{"call": 60811, "smiles": "CC(=O)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1", "score": -0.9899978637695312, "best_so_far": 0.09763296693563461}
+{"call": 60812, "smiles": "Fc1cccc(CNC2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -1.080601692199707, "best_so_far": 0.09763296693563461}
+{"call": 60813, "smiles": "Cc1cc(NCc2ccc(-c3ccccc3)cc2)ccc1N", "score": -1.2755072116851807, "best_so_far": 0.09763296693563461}
+{"call": 60814, "smiles": "O=C(Nc1ccc(-c2ccccc2)nc1Cl)c1ccc(Cl)cc1", "score": -0.7868380546569824, "best_so_far": 0.09763296693563461}
+{"call": 60815, "smiles": "O=C(Cc1ccccc1)N[C@@H]1CCN(c2ccccc2)C1=O", "score": -1.476286768913269, "best_so_far": 0.09763296693563461}
+{"call": 60816, "smiles": "O=C(c1ccc(F)cc1Br)N1CCN(Cc2ccccc2)CC1", "score": -0.9260824918746948, "best_so_far": 0.09763296693563461}
+{"call": 60817, "smiles": "Cc1ccc(CNC(=O)Cc2ccc(Cl)c(O)c2)s1", "score": -1.1838996410369873, "best_so_far": 0.09763296693563461}
+{"call": 60818, "smiles": "O=C(NCc1ccccc1)N1CCCC[C@H]1CCCO", "score": -1.6070119142532349, "best_so_far": 0.09763296693563461}
+{"call": 60819, "smiles": "O=C(Cc1ccc2c(c1)OCCO2)N[C@H]1CCC2(CCCCC2)C1", "score": -1.3492082357406616, "best_so_far": 0.09763296693563461}
+{"call": 60820, "smiles": "C[C@@H]1C[C@H](C)C[NH+](CCNC(=O)c2ccc(Cl)cc2Cl)C1", "score": -0.8011122941970825, "best_so_far": 0.09763296693563461}
+{"call": 60821, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccccc2Cl)C1", "score": -1.0309492349624634, "best_so_far": 0.09763296693563461}
+{"call": 60822, "smiles": "Cc1ccc(C)c(C(=O)N2CCC[C@@H](Cc3ccccc3)C2)c1", "score": -1.1424354314804077, "best_so_far": 0.09763296693563461}
+{"call": 60823, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.47837844491004944, "best_so_far": 0.09763296693563461}
+{"call": 60824, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9428298473358154, "best_so_far": 0.09763296693563461}
+{"call": 60825, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1", "score": -0.9742594361305237, "best_so_far": 0.09763296693563461}
+{"call": 60826, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.4880000650882721, "best_so_far": 0.09763296693563461}
+{"call": 60827, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "score": -0.9665493965148926, "best_so_far": 0.09763296693563461}
+{"call": 60828, "smiles": "COc1cccc(CNC(=O)c2cc(C)on2)c1", "score": -1.617853045463562, "best_so_far": 0.09763296693563461}
+{"call": 60829, "smiles": "O=C1CCC[C@H]1C(=O)NC1CCC(c2ccc(Cl)cc2)CC1", "score": -0.9891236424446106, "best_so_far": 0.09763296693563461}
+{"call": 60830, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0101337432861328, "best_so_far": 0.09763296693563461}
+{"call": 60831, "smiles": "CC1(C)CC[C@@H](NC(=O)N2CCC[C@H](c3ccn[nH]3)C2)C1", "score": -1.2427057027816772, "best_so_far": 0.09763296693563461}
+{"call": 60832, "smiles": "C[NH+]1CCC[C@H](C(=O)N2CCN(Cc3ccccc3Br)CC2)C1", "score": -0.9398041367530823, "best_so_far": 0.09763296693563461}
+{"call": 60833, "smiles": "CC1CC(C)CN(CCCNC(=O)c2ccc(Br)cc2)C1", "score": -1.1023335456848145, "best_so_far": 0.09763296693563461}
+{"call": 60834, "smiles": "COc1ccc(-c2ccc(C(=O)N3CCC[C@H](C)C3)cc2)cc1", "score": -1.13997483253479, "best_so_far": 0.09763296693563461}
+{"call": 60835, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1199666261672974, "best_so_far": 0.09763296693563461}
+{"call": 60836, "smiles": "Clc1ccc(C[NH2+][C@@H]2CCO[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.2654078006744385, "best_so_far": 0.09763296693563461}
+{"call": 60837, "smiles": "Oc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "score": -1.2040141820907593, "best_so_far": 0.09763296693563461}
+{"call": 60838, "smiles": "O=C(c1ccccc1Br)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9308140873908997, "best_so_far": 0.09763296693563461}
+{"call": 60839, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9077334403991699, "best_so_far": 0.09763296693563461}
+{"call": 60840, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)[C@H]2CCCC[C@@H]2O)CC1", "score": -1.0709419250488281, "best_so_far": 0.09763296693563461}
+{"call": 60841, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0756522417068481, "best_so_far": 0.09763296693563461}
+{"call": 60842, "smiles": "O=C(NC[C@@H]1CCC2(CCOCC2)O1)c1ccnc(Cl)c1", "score": -1.5025975704193115, "best_so_far": 0.09763296693563461}
+{"call": 60843, "smiles": "O=C(CNc1ccccc1F)N1CCN(c2ccccc2)CC1", "score": -1.218508005142212, "best_so_far": 0.09763296693563461}
+{"call": 60844, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(O)c1", "score": -1.2377480268478394, "best_so_far": 0.09763296693563461}
+{"call": 60845, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Br)c1", "score": -1.013064980506897, "best_so_far": 0.09763296693563461}
+{"call": 60846, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.245826244354248, "best_so_far": 0.09763296693563461}
+{"call": 60847, "smiles": "Cc1ccc(C(=O)N2CC(Oc3cccc([O-])c3)C2)cn1", "score": -1.311089277267456, "best_so_far": 0.09763296693563461}
+{"call": 60848, "smiles": "Cc1ccc(C(=O)NC2CC([NH+]3CCC(C)CC3)C2)cn1", "score": -1.0867831707000732, "best_so_far": 0.09763296693563461}
+{"call": 60849, "smiles": "O=C(NC1CC(c2ccccc2)C1)c1ccnc2ccccc12", "score": -1.0208135843276978, "best_so_far": 0.09763296693563461}
+{"call": 60850, "smiles": "[NH3+][C@@H]1CCC[C@H](NC(=O)C2CC(c3ccc(Br)cc3)C2)C1", "score": -0.9702396392822266, "best_so_far": 0.09763296693563461}
+{"call": 60851, "smiles": "O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9970420598983765, "best_so_far": 0.09763296693563461}
+{"call": 60852, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(F)cc2)n[nH]1", "score": -1.2093563079833984, "best_so_far": 0.09763296693563461}
+{"call": 60853, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.031059980392456, "best_so_far": 0.09763296693563461}
+{"call": 60854, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.0201948881149292, "best_so_far": 0.09763296693563461}
+{"call": 60855, "smiles": "Cc1nc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.3376758396625519, "best_so_far": 0.09763296693563461}
+{"call": 60856, "smiles": "CCN1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.0638539791107178, "best_so_far": 0.09763296693563461}
+{"call": 60857, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.0848071575164795, "best_so_far": 0.09763296693563461}
+{"call": 60858, "smiles": "O=C(c1ccc(O)cc1)N1CCN(C(=O)C2CCCO2)CC1", "score": -1.2914483547210693, "best_so_far": 0.09763296693563461}
+{"call": 60859, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8182929754257202, "best_so_far": 0.09763296693563461}
+{"call": 60860, "smiles": "CCc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1", "score": -1.0382028818130493, "best_so_far": 0.09763296693563461}
+{"call": 60861, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0258053541183472, "best_so_far": 0.09763296693563461}
+{"call": 60862, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.1907060146331787, "best_so_far": 0.09763296693563461}
+{"call": 60863, "smiles": "O=C(Nc1ccccc1Br)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8318537473678589, "best_so_far": 0.09763296693563461}
+{"call": 60864, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3I)CC2)cc1", "score": -1.0454292297363281, "best_so_far": 0.09763296693563461}
+{"call": 60865, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9102717638015747, "best_so_far": 0.09763296693563461}
+{"call": 60866, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172356128692627, "best_so_far": 0.09763296693563461}
+{"call": 60867, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.9387102723121643, "best_so_far": 0.09763296693563461}
+{"call": 60868, "smiles": "O=C([C@@H]1CC=CCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.46742844581604, "best_so_far": 0.09763296693563461}
+{"call": 60869, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2218364477157593, "best_so_far": 0.09763296693563461}
+{"call": 60870, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.015792727470398, "best_so_far": 0.09763296693563461}
+{"call": 60871, "smiles": "CCCCC(=O)N1CCC(NC(=O)[C@H]2CCC[NH+](C)C2)CC1", "score": -1.4249032735824585, "best_so_far": 0.09763296693563461}
+{"call": 60872, "smiles": "C[C@@H]1CCC[C@H](C(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)C1", "score": -1.0255091190338135, "best_so_far": 0.09763296693563461}
+{"call": 60873, "smiles": "Cc1nc2c(o1)CN(C(=O)NC[C@@H]1CCC[C@H](C)C1)CC2", "score": -0.9668024182319641, "best_so_far": 0.09763296693563461}
+{"call": 60874, "smiles": "C[NH+]1CCC[C@@H](C(=O)N2CCN(Cc3ccccc3Cl)CC2)C1", "score": -0.9398605823516846, "best_so_far": 0.09763296693563461}
+{"call": 60875, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.185217022895813, "best_so_far": 0.09763296693563461}
+{"call": 60876, "smiles": "O=C(c1ccc(I)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.2168617248535156, "best_so_far": 0.09763296693563461}
+{"call": 60877, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1385834217071533, "best_so_far": 0.09763296693563461}
+{"call": 60878, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -1.0612739324569702, "best_so_far": 0.09763296693563461}
+{"call": 60879, "smiles": "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -0.8168215751647949, "best_so_far": 0.09763296693563461}
+{"call": 60880, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9069361686706543, "best_so_far": 0.09763296693563461}
+{"call": 60881, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(O)cc2)CC1", "score": -1.336987853050232, "best_so_far": 0.09763296693563461}
+{"call": 60882, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)C1", "score": -1.220170497894287, "best_so_far": 0.09763296693563461}
+{"call": 60883, "smiles": "C[C@@H]1CC(NC(=O)C2CC(c3ccccc3)C2)C[C@@H](C)O1", "score": -1.3757225275039673, "best_so_far": 0.09763296693563461}
+{"call": 60884, "smiles": "C[C@@H]1C[C@@H](NC(=O)C2CC(c3ccccc3)C2)C[C@H](C)O1", "score": -1.3678374290466309, "best_so_far": 0.09763296693563461}
+{"call": 60885, "smiles": "Cc1ccc(NC(=O)C2CC(c3ccc(Br)cc3)C2)nc1", "score": -0.9836076498031616, "best_so_far": 0.09763296693563461}
+{"call": 60886, "smiles": "C[C@H]1C[C@@H](NC(=O)C2CC(c3ccc(Br)cc3)C2)CCO1", "score": -1.128016471862793, "best_so_far": 0.09763296693563461}
+{"call": 60887, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5396921634674072, "best_so_far": 0.09763296693563461}
+{"call": 60888, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc4ccccc4nc3Cl)CC2)cc1", "score": -0.49823278188705444, "best_so_far": 0.09763296693563461}
+{"call": 60889, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43792372941970825, "best_so_far": 0.09763296693563461}
+{"call": 60890, "smiles": "Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1", "score": -0.7738625407218933, "best_so_far": 0.09763296693563461}
+{"call": 60891, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.021132230758667, "best_so_far": 0.09763296693563461}
+{"call": 60892, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.1398191452026367, "best_so_far": 0.09763296693563461}
+{"call": 60893, "smiles": "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -1.0082182884216309, "best_so_far": 0.09763296693563461}
+{"call": 60894, "smiles": "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)co1", "score": -1.114988088607788, "best_so_far": 0.09763296693563461}
+{"call": 60895, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.46901723742485046, "best_so_far": 0.09763296693563461}
+{"call": 60896, "smiles": "CC(c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.0779861211776733, "best_so_far": 0.09763296693563461}
+{"call": 60897, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273687839508057, "best_so_far": 0.09763296693563461}
+{"call": 60898, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5288358330726624, "best_so_far": 0.09763296693563461}
+{"call": 60899, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0391007661819458, "best_so_far": 0.09763296693563461}
+{"call": 60900, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1033718585968018, "best_so_far": 0.09763296693563461}
+{"call": 60901, "smiles": "C[NH+]1CCC[C@@H](NC(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -1.0423650741577148, "best_so_far": 0.09763296693563461}
+{"call": 60902, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7921103835105896, "best_so_far": 0.09763296693563461}
+{"call": 60903, "smiles": "O=C(N[C@@H]1CCCC[C@H]1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.835878849029541, "best_so_far": 0.09763296693563461}
+{"call": 60904, "smiles": "[NH3+][C@@H]1CCCC[C@H]1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.0057029724121094, "best_so_far": 0.09763296693563461}
+{"call": 60905, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.9750982522964478, "best_so_far": 0.09763296693563461}
+{"call": 60906, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.0311236381530762, "best_so_far": 0.09763296693563461}
+{"call": 60907, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9874228835105896, "best_so_far": 0.09763296693563461}
+{"call": 60908, "smiles": "Cc1ccc(N2CCC(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.1363024711608887, "best_so_far": 0.09763296693563461}
+{"call": 60909, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.0573760271072388, "best_so_far": 0.09763296693563461}
+{"call": 60910, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -1.1458234786987305, "best_so_far": 0.09763296693563461}
+{"call": 60911, "smiles": "O=C(Nc1ccccc1F)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.895906388759613, "best_so_far": 0.09763296693563461}
+{"call": 60912, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9648370742797852, "best_so_far": 0.09763296693563461}
+{"call": 60913, "smiles": "O=C(Nc1ccccc1O)C1CCN(c2ccc(O)cc2)CC1", "score": -1.1794321537017822, "best_so_far": 0.09763296693563461}
+{"call": 60914, "smiles": "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7285911440849304, "best_so_far": 0.09763296693563461}
+{"call": 60915, "smiles": "O=C(c1ncccc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.04543936252594, "best_so_far": 0.09763296693563461}
+{"call": 60916, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.074841022491455, "best_so_far": 0.09763296693563461}
+{"call": 60917, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0997092723846436, "best_so_far": 0.09763296693563461}
+{"call": 60918, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(N)cc2)CC1", "score": -1.2282170057296753, "best_so_far": 0.09763296693563461}
+{"call": 60919, "smiles": "Oc1ccc(C[NH+]2CCC(Oc3ccc(I)cc3)CC2)cc1", "score": -1.3101208209991455, "best_so_far": 0.09763296693563461}
+{"call": 60920, "smiles": "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)nn1", "score": -0.9436220526695251, "best_so_far": 0.09763296693563461}
+{"call": 60921, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1", "score": -1.2022850513458252, "best_so_far": 0.09763296693563461}
+{"call": 60922, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cn1", "score": -0.9296138882637024, "best_so_far": 0.09763296693563461}
+{"call": 60923, "smiles": "O=C([C@H]1C[C@@H](O)C1)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.4215787649154663, "best_so_far": 0.09763296693563461}
+{"call": 60924, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.433453232049942, "best_so_far": 0.09763296693563461}
+{"call": 60925, "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2C)cc1", "score": -1.2769520282745361, "best_so_far": 0.09763296693563461}
+{"call": 60926, "smiles": "Cc1nc2ccc(CNC(=O)C3CC[NH+](C)CC3)cc2o1", "score": -1.2319166660308838, "best_so_far": 0.09763296693563461}
+{"call": 60927, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0077295303344727, "best_so_far": 0.09763296693563461}
+{"call": 60928, "smiles": "C[C@@H](C(=O)Nc1ccccn1)[NH+]1CCC[C@H](c2ccccc2)C1", "score": -1.250011682510376, "best_so_far": 0.09763296693563461}
+{"call": 60929, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "score": -1.1074813604354858, "best_so_far": 0.09763296693563461}
+{"call": 60930, "smiles": "O=C(N[C@H]1CC[NH+](C2CCCCC2)C1)N1CC[NH+]2CCC[C@@H]2C1", "score": -1.0561436414718628, "best_so_far": 0.09763296693563461}
+{"call": 60931, "smiles": "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.2661913633346558, "best_so_far": 0.09763296693563461}
+{"call": 60932, "smiles": "COc1ccc(CN2CCN(C(=O)C(C)(C)F)CC2)cc1", "score": -1.2847297191619873, "best_so_far": 0.09763296693563461}
+{"call": 60933, "smiles": "C[C@@H]1C[NH+](Cc2cccc(F)c2)CCN1Cc1ccccc1", "score": -1.3677542209625244, "best_so_far": 0.09763296693563461}
+{"call": 60934, "smiles": "O=C(NCc1ccc(F)cn1)c1ccc2c(c1)CCCC2", "score": -1.0355173349380493, "best_so_far": 0.09763296693563461}
+{"call": 60935, "smiles": "O=C(N[C@H]1CCNC(=O)[C@H]1c1ccccc1)c1ccccc1", "score": -1.2956613302230835, "best_so_far": 0.09763296693563461}
+{"call": 60936, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccccc2Cl)cc1", "score": -0.9143965244293213, "best_so_far": 0.09763296693563461}
+{"call": 60937, "smiles": "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9706722497940063, "best_so_far": 0.09763296693563461}
+{"call": 60938, "smiles": "Cc1cccc(CNc2ccc(N3CC[NH+](C)CC3)cc2)c1", "score": -1.5170519351959229, "best_so_far": 0.09763296693563461}
+{"call": 60939, "smiles": "C[C@H]1C[C@H](NC(=O)c2ccccc2Cl)CCN1c1ccccc1", "score": -1.0587866306304932, "best_so_far": 0.09763296693563461}
+{"call": 60940, "smiles": "Clc1ccc(-c2ccc(OCC3CCCCC3)cc2Br)cc1", "score": -0.9959411025047302, "best_so_far": 0.09763296693563461}
+{"call": 60941, "smiles": "CC(C)CNC(=O)C[NH+]1CCN(c2ccc(Br)cc2)CC1", "score": -1.2030940055847168, "best_so_far": 0.09763296693563461}
+{"call": 60942, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0717053413391113, "best_so_far": 0.09763296693563461}
+{"call": 60943, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "score": -1.0606093406677246, "best_so_far": 0.09763296693563461}
+{"call": 60944, "smiles": "Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1F", "score": -0.8149242997169495, "best_so_far": 0.09763296693563461}
+{"call": 60945, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1cc(F)ccc1O", "score": -0.9854880571365356, "best_so_far": 0.09763296693563461}
+{"call": 60946, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0735971927642822, "best_so_far": 0.09763296693563461}
+{"call": 60947, "smiles": "Cc1cc(Br)ccc1NC(=O)c1ccc(C(C)(C)C)cc1", "score": -0.9909613132476807, "best_so_far": 0.09763296693563461}
+{"call": 60948, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.039725661277771, "best_so_far": 0.09763296693563461}
+{"call": 60949, "smiles": "O=C(Nc1ccccc1)C1CCN(c2cc(Cl)ccc2F)CC1", "score": -1.016919732093811, "best_so_far": 0.09763296693563461}
+{"call": 60950, "smiles": "O=C(Nc1ccc(-n2cnc3ccccc32)cc1)[C@H]1CCCN1", "score": -1.0129495859146118, "best_so_far": 0.09763296693563461}
+{"call": 60951, "smiles": "Cc1cc(C(=O)N2CCC(c3cccc(O)c3)CC2)c2ccccc2n1", "score": -0.5528212189674377, "best_so_far": 0.09763296693563461}
+{"call": 60952, "smiles": "Cc1ccccc1N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "score": -0.9653580188751221, "best_so_far": 0.09763296693563461}
+{"call": 60953, "smiles": "Nc1ccc(C2CCN(C(=O)c3ccc4oc(=O)[nH]c4c3)CC2)cc1", "score": -0.8245279788970947, "best_so_far": 0.09763296693563461}
+{"call": 60954, "smiles": "O=C(c1ccccc1F)N1CCC(Cc2ccc(F)cc2)CC1", "score": -0.9834468960762024, "best_so_far": 0.09763296693563461}
+{"call": 60955, "smiles": "Cc1cc(C(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)n[nH]1", "score": -1.2023333311080933, "best_so_far": 0.09763296693563461}
+{"call": 60956, "smiles": "Cc1noc(C)c1C(=O)N1C[C@@H]2C[C@H]1CN(c1ccc(F)cc1)C2", "score": -0.5386900305747986, "best_so_far": 0.09763296693563461}
+{"call": 60957, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4085722863674164, "best_so_far": 0.09763296693563461}
+{"call": 60958, "smiles": "Nc1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1", "score": -1.1801166534423828, "best_so_far": 0.09763296693563461}
+{"call": 60959, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(O)cc2)CC1", "score": -1.1101160049438477, "best_so_far": 0.09763296693563461}
+{"call": 60960, "smiles": "[NH3+]C1CCC(CNC(=O)c2c[nH+]c3ccc(Cl)cn23)CC1", "score": -1.019499659538269, "best_so_far": 0.09763296693563461}
+{"call": 60961, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0874465703964233, "best_so_far": 0.09763296693563461}
+{"call": 60962, "smiles": "CN1CC[C@@H]([NH+]2CCC(NC(=O)C3CCCCC3)CC2)C1=O", "score": -1.035187005996704, "best_so_far": 0.09763296693563461}
+{"call": 60963, "smiles": "O=C(Nc1cc(Br)ccc1F)c1ccc(-c2ccccc2)cc1", "score": -1.0449787378311157, "best_so_far": 0.09763296693563461}
+{"call": 60964, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1", "score": -1.138382911682129, "best_so_far": 0.09763296693563461}
+{"call": 60965, "smiles": "Cc1cc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.269315242767334, "best_so_far": 0.09763296693563461}
+{"call": 60966, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)ns1", "score": -0.905353307723999, "best_so_far": 0.09763296693563461}
+{"call": 60967, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.554729700088501, "best_so_far": 0.09763296693563461}
+{"call": 60968, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.278316855430603, "best_so_far": 0.09763296693563461}
+{"call": 60969, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6257851123809814, "best_so_far": 0.09763296693563461}
+{"call": 60970, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0832399129867554, "best_so_far": 0.09763296693563461}
+{"call": 60971, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.4506425857543945, "best_so_far": 0.09763296693563461}
+{"call": 60972, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2cccc(F)c2)cc1", "score": -1.4604418277740479, "best_so_far": 0.09763296693563461}
+{"call": 60973, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "score": -0.9181318283081055, "best_so_far": 0.09763296693563461}
+{"call": 60974, "smiles": "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.5236445665359497, "best_so_far": 0.09763296693563461}
+{"call": 60975, "smiles": "O=C1C[C@H](C(=O)Nc2ccc(C3CCCCC3)cc2)CCN1", "score": -1.286795735359192, "best_so_far": 0.09763296693563461}
+{"call": 60976, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.9618920087814331, "best_so_far": 0.09763296693563461}
+{"call": 60977, "smiles": "NS(=O)(=O)c1ccc(C(=O)NCC2CCCCC2)o1", "score": -1.5729410648345947, "best_so_far": 0.09763296693563461}
+{"call": 60978, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1F", "score": -0.7366547584533691, "best_so_far": 0.09763296693563461}
+{"call": 60979, "smiles": "CC(C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1", "score": -1.4360672235488892, "best_so_far": 0.09763296693563461}
+{"call": 60980, "smiles": "Cn1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)n1", "score": -0.9282322525978088, "best_so_far": 0.09763296693563461}
+{"call": 60981, "smiles": "CCOc1ccc(OCC(O)=Nc2nc3ccccc3s2)cc1", "score": -1.1753735542297363, "best_so_far": 0.09763296693563461}
+{"call": 60982, "smiles": "CN1CCN(c2ccc(OCc3ccc(F)cc3)cc2)CC1", "score": -1.3404271602630615, "best_so_far": 0.09763296693563461}
+{"call": 60983, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.34515446424484253, "best_so_far": 0.09763296693563461}
+{"call": 60984, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0262285470962524, "best_so_far": 0.09763296693563461}
+{"call": 60985, "smiles": "O=C(c1ccc2ccc(O)cc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6735844016075134, "best_so_far": 0.09763296693563461}
+{"call": 60986, "smiles": "O=C(c1cnc2ccc(Cl)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4080331325531006, "best_so_far": 0.09763296693563461}
+{"call": 60987, "smiles": "O=C(NC1CCC(O)(c2ccc(Cl)cc2)C1)N1CCCC1", "score": -1.3726825714111328, "best_so_far": 0.09763296693563461}
+{"call": 60988, "smiles": "C[C@H]1CCCC[C@H]1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.0559860467910767, "best_so_far": 0.09763296693563461}
+{"call": 60989, "smiles": "C[C@H]1CCCCN(C(=O)N[C@@H](CO)c2ccc(Br)cc2)C1", "score": -1.1852059364318848, "best_so_far": 0.09763296693563461}
+{"call": 60990, "smiles": "O=C(c1ccc(F)cc1)N1CC2CC[C@@H](C1)[NH+]2CC1CC1", "score": -0.8690540790557861, "best_so_far": 0.09763296693563461}
+{"call": 60991, "smiles": "O=C1CCc2cc(C(=O)N3CCC(c4ccccc4)CC3)ccc2N1", "score": -0.8330016136169434, "best_so_far": 0.09763296693563461}
+{"call": 60992, "smiles": "O=C(c1cccc(F)c1F)N1CCC(Cc2ccccc2)CC1", "score": -0.9632349014282227, "best_so_far": 0.09763296693563461}
+{"call": 60993, "smiles": "Cc1cc(F)ccc1C(=O)N1CCC(Oc2ccccc2)CC1", "score": -1.2787001132965088, "best_so_far": 0.09763296693563461}
+{"call": 60994, "smiles": "O=C(c1cccc(F)c1)N1CCC([C@H](O)c2ccccc2)CC1", "score": -1.1002305746078491, "best_so_far": 0.09763296693563461}
+{"call": 60995, "smiles": "O=C(c1ccc2ccc(Cl)cc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.501329243183136, "best_so_far": 0.09763296693563461}
+{"call": 60996, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.5625373125076294, "best_so_far": 0.09763296693563461}
+{"call": 60997, "smiles": "O=C([C@H]1CC[NH+](C2CCOCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8781934976577759, "best_so_far": 0.09763296693563461}
+{"call": 60998, "smiles": "Cc1cnc2ccc(C(=O)N3CCCC[C@H]3c3ccc(F)cc3)cc2n1", "score": -0.4760148227214813, "best_so_far": 0.09763296693563461}
+{"call": 60999, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4453161060810089, "best_so_far": 0.09763296693563461}
+{"call": 61000, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1346789598464966, "best_so_far": 0.09763296693563461}
+{"call": 61001, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5072137117385864, "best_so_far": 0.09763296693563461}
+{"call": 61002, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0833948850631714, "best_so_far": 0.09763296693563461}
+{"call": 61003, "smiles": "O=C1CCCN(C2CCCCC2)C1", "score": -1.8018406629562378, "best_so_far": 0.09763296693563461}
+{"call": 61004, "smiles": "C[C@H]1C[NH+](C2CCCCC2)CC[C@H]1NC(=O)c1ccc(Cl)cc1", "score": -0.8903815746307373, "best_so_far": 0.09763296693563461}
+{"call": 61005, "smiles": "O=C(Nc1ccc(Br)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.6665465235710144, "best_so_far": 0.09763296693563461}
+{"call": 61006, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.0472404956817627, "best_so_far": 0.09763296693563461}
+{"call": 61007, "smiles": "O=C(N1CCC(c2ccc(F)cc2)CC1)N1CCCC2(CCOCC2)C1", "score": -0.9943912625312805, "best_so_far": 0.09763296693563461}
+{"call": 61008, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.2713381052017212, "best_so_far": 0.09763296693563461}
+{"call": 61009, "smiles": "[NH3+]CC1CCN(C(=O)[C@H]2CCCC[C@@H]2c2ccc(F)cc2)CC1", "score": -0.9686880707740784, "best_so_far": 0.09763296693563461}
+{"call": 61010, "smiles": "Cc1ccc(C(=O)N2CCC(Cc3ccccc3O)CC2)cc1", "score": -1.2887612581253052, "best_so_far": 0.09763296693563461}
+{"call": 61011, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.08785879611969, "best_so_far": 0.09763296693563461}
+{"call": 61012, "smiles": "Cc1coc(C(=O)Nc2cnn(-c3ccc(Br)cc3)c2)c1", "score": -1.1277004480361938, "best_so_far": 0.09763296693563461}
+{"call": 61013, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)n1", "score": -1.0630180835723877, "best_so_far": 0.09763296693563461}
+{"call": 61014, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -0.9342553615570068, "best_so_far": 0.09763296693563461}
+{"call": 61015, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5096475481987, "best_so_far": 0.09763296693563461}
+{"call": 61016, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3411789536476135, "best_so_far": 0.09763296693563461}
+{"call": 61017, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5264760851860046, "best_so_far": 0.09763296693563461}
+{"call": 61018, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5249204635620117, "best_so_far": 0.09763296693563461}
+{"call": 61019, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608474671840668, "best_so_far": 0.09763296693563461}
+{"call": 61020, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46518850326538086, "best_so_far": 0.09763296693563461}
+{"call": 61021, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5553601980209351, "best_so_far": 0.09763296693563461}
+{"call": 61022, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5842373371124268, "best_so_far": 0.09763296693563461}
+{"call": 61023, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.6397502422332764, "best_so_far": 0.09763296693563461}
+{"call": 61024, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.1286662817001343, "best_so_far": 0.09763296693563461}
+{"call": 61025, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5025684237480164, "best_so_far": 0.09763296693563461}
+{"call": 61026, "smiles": "O=C(c1ccc(F)c2ncccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3952758014202118, "best_so_far": 0.09763296693563461}
+{"call": 61027, "smiles": "Nc1ccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c2ccccc12", "score": -0.4946224093437195, "best_so_far": 0.09763296693563461}
+{"call": 61028, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.42033904790878296, "best_so_far": 0.09763296693563461}
+{"call": 61029, "smiles": "Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)nc2ccccc12", "score": -0.41818922758102417, "best_so_far": 0.09763296693563461}
+{"call": 61030, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.8912220001220703, "best_so_far": 0.09763296693563461}
+{"call": 61031, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.610194981098175, "best_so_far": 0.09763296693563461}
+{"call": 61032, "smiles": "Cc1cnc2cccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)c2c1", "score": -0.47948139905929565, "best_so_far": 0.09763296693563461}
+{"call": 61033, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8367166519165039, "best_so_far": 0.09763296693563461}
+{"call": 61034, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.5683709383010864, "best_so_far": 0.09763296693563461}
+{"call": 61035, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4662906229496002, "best_so_far": 0.09763296693563461}
+{"call": 61036, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8222522139549255, "best_so_far": 0.09763296693563461}
+{"call": 61037, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608457684516907, "best_so_far": 0.09763296693563461}
+{"call": 61038, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.652678906917572, "best_so_far": 0.09763296693563461}
+{"call": 61039, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084707975387573, "best_so_far": 0.09763296693563461}
+{"call": 61040, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3799130618572235, "best_so_far": 0.09763296693563461}
+{"call": 61041, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.6071474552154541, "best_so_far": 0.09763296693563461}
+{"call": 61042, "smiles": "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5101010799407959, "best_so_far": 0.09763296693563461}
+{"call": 61043, "smiles": "Cc1cc(Br)ccc1NC(=O)c1cnn(C2CCCCC2)c1C", "score": -0.6515771150588989, "best_so_far": 0.09763296693563461}
+{"call": 61044, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.7563580274581909, "best_so_far": 0.09763296693563461}
+{"call": 61045, "smiles": "O=C(Nc1ccc(Br)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "score": -0.668296754360199, "best_so_far": 0.09763296693563461}
+{"call": 61046, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.962190568447113, "best_so_far": 0.09763296693563461}
+{"call": 61047, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0108851194381714, "best_so_far": 0.09763296693563461}
+{"call": 61048, "smiles": "CC(C)(C(=O)NCC[C@@H]1CCCCO1)c1ccc(F)cc1", "score": -1.5391546487808228, "best_so_far": 0.09763296693563461}
+{"call": 61049, "smiles": "COc1ccc(NC(=O)Cc2ccccn2)cc1OC", "score": -1.5540118217468262, "best_so_far": 0.09763296693563461}
+{"call": 61050, "smiles": "Cc1cc(C(=O)NCC(=O)N2CCC[C@H](C)C2)c(C)o1", "score": -1.2247459888458252, "best_so_far": 0.09763296693563461}
+{"call": 61051, "smiles": "CCOc1ccc(NC(=O)c2cc(Cl)c[nH]2)cc1", "score": -1.6073064804077148, "best_so_far": 0.09763296693563461}
+{"call": 61052, "smiles": "NC(=O)C(=O)Nc1ccc(Cc2ccc(Br)cc2)cc1", "score": -1.3370131254196167, "best_so_far": 0.09763296693563461}
+{"call": 61053, "smiles": "O=C(Nc1ccccc1O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1720728874206543, "best_so_far": 0.09763296693563461}
+{"call": 61054, "smiles": "CC[C@@H]1CN(C(=O)NCc2nc(C)cs2)CCO1", "score": -1.45669424533844, "best_so_far": 0.09763296693563461}
+{"call": 61055, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.142138957977295, "best_so_far": 0.09763296693563461}
+{"call": 61056, "smiles": "O=C(Nc1cccc(I)c1F)c1ccccc1-c1ccccc1", "score": -0.8295148611068726, "best_so_far": 0.09763296693563461}
+{"call": 61057, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0700002908706665, "best_so_far": 0.09763296693563461}
+{"call": 61058, "smiles": "Cc1ccc(N2CCC(CNc3ccc(Cl)cc3)CC2)cc1", "score": -1.1665654182434082, "best_so_far": 0.09763296693563461}
+{"call": 61059, "smiles": "Cc1ccccc1C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "score": -0.968391478061676, "best_so_far": 0.09763296693563461}
+{"call": 61060, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(N)cn3)CC2)cc1", "score": -1.0073623657226562, "best_so_far": 0.09763296693563461}
+{"call": 61061, "smiles": "Cc1nc2ccccc2n1CCCC(=O)NC1CCC2(CCCC2)CC1", "score": -0.9563929438591003, "best_so_far": 0.09763296693563461}
+{"call": 61062, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.1100558042526245, "best_so_far": 0.09763296693563461}
+{"call": 61063, "smiles": "[NH3+]CCCC(=O)NC1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.2464351654052734, "best_so_far": 0.09763296693563461}
+{"call": 61064, "smiles": "Cc1occc1-c1nc(NC(=O)c2ccc(F)cc2)cs1", "score": -1.1152511835098267, "best_so_far": 0.09763296693563461}
+{"call": 61065, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2871848344802856, "best_so_far": 0.09763296693563461}
+{"call": 61066, "smiles": "O=C(Cc1nc2ccccc2o1)NCc1cccc(Br)c1", "score": -1.2308764457702637, "best_so_far": 0.09763296693563461}
+{"call": 61067, "smiles": "O=C(Cc1ccc(Br)cc1)NCc1nc2ccccc2[nH]1", "score": -1.0797003507614136, "best_so_far": 0.09763296693563461}
+{"call": 61068, "smiles": "Nc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1", "score": -1.4282245635986328, "best_so_far": 0.09763296693563461}
+{"call": 61069, "smiles": "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0640404224395752, "best_so_far": 0.09763296693563461}
+{"call": 61070, "smiles": "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ccc(F)cc2)CC1", "score": -1.0176066160202026, "best_so_far": 0.09763296693563461}
+{"call": 61071, "smiles": "O=C(Cc1cccc(Br)c1)NCc1cn2ccccc2[nH+]1", "score": -1.325105905532837, "best_so_far": 0.09763296693563461}
+{"call": 61072, "smiles": "O=C(CCCCc1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0096030235290527, "best_so_far": 0.09763296693563461}
+{"call": 61073, "smiles": "O=C(Nc1ccc(Br)cc1Br)C1CCN(c2ccccc2)CC1", "score": -0.8434976935386658, "best_so_far": 0.09763296693563461}
+{"call": 61074, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2F)CC1", "score": -1.076619029045105, "best_so_far": 0.09763296693563461}
+{"call": 61075, "smiles": "O=C(c1cc(F)c(O)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.48527979850769043, "best_so_far": 0.09763296693563461}
+{"call": 61076, "smiles": "C[C@@H]1C[NH+](Cc2ccc(N)cc2)CCN1Cc1ccccc1", "score": -1.4010769128799438, "best_so_far": 0.09763296693563461}
+{"call": 61077, "smiles": "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1057931184768677, "best_so_far": 0.09763296693563461}
+{"call": 61078, "smiles": "C[NH+]1CCCN(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1", "score": -1.4465306997299194, "best_so_far": 0.09763296693563461}
+{"call": 61079, "smiles": "COc1ccc(C2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "score": -1.1700462102890015, "best_so_far": 0.09763296693563461}
+{"call": 61080, "smiles": "COc1ccc(N2CCN(C(=O)[C@H]3CCC[C@@H]([NH3+])C3)CC2)cc1", "score": -1.0784263610839844, "best_so_far": 0.09763296693563461}
+{"call": 61081, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1877726316452026, "best_so_far": 0.09763296693563461}
+{"call": 61082, "smiles": "CC1CCN(C2CCN(C(=O)c3ccc4c(c3)CCC4=O)CC2)CC1", "score": -0.6269835829734802, "best_so_far": 0.09763296693563461}
+{"call": 61083, "smiles": "Cc1cc(NC(=O)[C@H]2CC23CCC3)n(-c2ccccc2)n1", "score": -1.2802331447601318, "best_so_far": 0.09763296693563461}
+{"call": 61084, "smiles": "CC1CCN(C(=O)Nc2ccc(N3CCOC3=O)cc2)CC1", "score": -1.3782762289047241, "best_so_far": 0.09763296693563461}
+{"call": 61085, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCN(c2ccccc2)[C@H](C)C1", "score": -1.205500841140747, "best_so_far": 0.09763296693563461}
+{"call": 61086, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -0.968734085559845, "best_so_far": 0.09763296693563461}
+{"call": 61087, "smiles": "CC[C@H]1CCCCN1C(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.025075078010559, "best_so_far": 0.09763296693563461}
+{"call": 61088, "smiles": "Cn1ccc(C(=O)N2CCC[C@@H]2Cc2ccc(Cl)cc2)n1", "score": -0.9934332370758057, "best_so_far": 0.09763296693563461}
+{"call": 61089, "smiles": "O=C(CC(F)(F)F)[C@H]1CCCCN1C(=O)c1ccc2ccccc2c1", "score": -0.6531529426574707, "best_so_far": 0.09763296693563461}
+{"call": 61090, "smiles": "Cc1cccc(C(=O)N2CC[NH+](Cc3ccccc3O)CC2)c1", "score": -1.3511977195739746, "best_so_far": 0.09763296693563461}
+{"call": 61091, "smiles": "Cc1nc2ccccc2n1CCCC(=O)NCC1CCOCC1", "score": -1.2641475200653076, "best_so_far": 0.09763296693563461}
+{"call": 61092, "smiles": "C[NH+]1CCC[C@@H](CNC(=O)CCCc2c[nH]c3ccccc23)C1", "score": -1.310616135597229, "best_so_far": 0.09763296693563461}
+{"call": 61093, "smiles": "C[NH+]1CCC(CCCC(=O)NC2CC[NH+](C3CCCCC3)CC2)CC1", "score": -1.2600449323654175, "best_so_far": 0.09763296693563461}
+{"call": 61094, "smiles": "CC[C@H](F)C[NH+]1CC[C@@H](NC(=O)CCCc2ccccc2O)C1", "score": -1.3608468770980835, "best_so_far": 0.09763296693563461}
+{"call": 61095, "smiles": "Cc1cc(Cl)ccc1NC(=O)N1CC[NH+](C2CCOCC2)CC1", "score": -0.9882919788360596, "best_so_far": 0.09763296693563461}
+{"call": 61096, "smiles": "CC1(C)CC(NC(=O)N2CC[NH+](C3CCCCC3)CC2)C1", "score": -1.3092002868652344, "best_so_far": 0.09763296693563461}
+{"call": 61097, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)N1CCCC[C@@H]1c1ccc(Cl)cc1", "score": -0.9566421508789062, "best_so_far": 0.09763296693563461}
+{"call": 61098, "smiles": "C[C@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9102974534034729, "best_so_far": 0.09763296693563461}
+{"call": 61099, "smiles": "Nc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1422933340072632, "best_so_far": 0.09763296693563461}
+{"call": 61100, "smiles": "Cc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.1014362573623657, "best_so_far": 0.09763296693563461}
+{"call": 61101, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9544506669044495, "best_so_far": 0.09763296693563461}
+{"call": 61102, "smiles": "CC(C)(CO)CCCC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1059165000915527, "best_so_far": 0.09763296693563461}
+{"call": 61103, "smiles": "Cc1ccc(-c2ccccc2)c(OCc2ccc(F)cc2)c1", "score": -1.3037117719650269, "best_so_far": 0.09763296693563461}
+{"call": 61104, "smiles": "Fc1cc(CNc2ccc(Cl)cc2)ccc1N1CCOCC1", "score": -1.1370185613632202, "best_so_far": 0.09763296693563461}
+{"call": 61105, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.033095359802246, "best_so_far": 0.09763296693563461}
+{"call": 61106, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)C(C)C2)cc1", "score": -1.4477853775024414, "best_so_far": 0.09763296693563461}
+{"call": 61107, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1913607120513916, "best_so_far": 0.09763296693563461}
+{"call": 61108, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "score": -0.9827110767364502, "best_so_far": 0.09763296693563461}
+{"call": 61109, "smiles": "CS(=O)(=O)[C@@H]1CCC[NH+](Cc2cc(-c3ccc(F)cc3)n[nH]2)C1", "score": -1.0529050827026367, "best_so_far": 0.09763296693563461}
+{"call": 61110, "smiles": "CS(=O)(=O)[C@H]1CCC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)C1", "score": -0.9845011830329895, "best_so_far": 0.09763296693563461}
+{"call": 61111, "smiles": "Cc1ccc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.5189916491508484, "best_so_far": 0.09763296693563461}
+{"call": 61112, "smiles": "Cc1ccc(N2CCC(C(=O)N3CCC(CO)CC3)CC2)cc1", "score": -1.0618723630905151, "best_so_far": 0.09763296693563461}
+{"call": 61113, "smiles": "[NH3+]CC1CCN(C(=O)[C@@H]2CCO[C@H](c3ccc(F)cc3)C2)CC1", "score": -1.1449863910675049, "best_so_far": 0.09763296693563461}
+{"call": 61114, "smiles": "Nc1ccc(-c2ccc(C(=O)N3CCC(CO)CC3)cc2)cc1", "score": -1.0959938764572144, "best_so_far": 0.09763296693563461}
+{"call": 61115, "smiles": "O=C([O-])[C@H]1CCCCN1C(=O)c1ccccc1-c1nn[n-]n1", "score": -0.8292614817619324, "best_so_far": 0.09763296693563461}
+{"call": 61116, "smiles": "Cc1c(C(=O)N2CCCC[C@@H]2C[NH3+])cnn1-c1ccc(F)cc1", "score": -0.6664305925369263, "best_so_far": 0.09763296693563461}
+{"call": 61117, "smiles": "[NH3+]C[C@H]1CCCCN1C(=O)c1ccccc1", "score": -1.6728466749191284, "best_so_far": 0.09763296693563461}
+{"call": 61118, "smiles": "Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCCC[C@@H]1C[NH3+]", "score": -0.4589455723762512, "best_so_far": 0.09763296693563461}
+{"call": 61119, "smiles": "C[C@H]1CCCC[C@H]1C(=O)NC1CCN(C(=O)C(C)(C)C)CC1", "score": -0.9654301404953003, "best_so_far": 0.09763296693563461}
+{"call": 61120, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(C(=O)C(C)(C)C)CC1", "score": -0.9907036423683167, "best_so_far": 0.09763296693563461}
+{"call": 61121, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)NC1CCC([NH+]2CCN(C)CC2)CC1", "score": -0.9684564471244812, "best_so_far": 0.09763296693563461}
+{"call": 61122, "smiles": "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9277498126029968, "best_so_far": 0.09763296693563461}
+{"call": 61123, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0559138059616089, "best_so_far": 0.09763296693563461}
+{"call": 61124, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5313864946365356, "best_so_far": 0.09763296693563461}
+{"call": 61125, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084699034690857, "best_so_far": 0.09763296693563461}
+{"call": 61126, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(O)cc2)CC1", "score": -1.0598257780075073, "best_so_far": 0.09763296693563461}
+{"call": 61127, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2F)cc1", "score": -1.0261306762695312, "best_so_far": 0.09763296693563461}
+{"call": 61128, "smiles": "O=C(Nc1ccc(Br)cc1F)N1CCCC[C@@H]1c1ccccc1", "score": -0.8454587459564209, "best_so_far": 0.09763296693563461}
+{"call": 61129, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@@H]2C(=O)[O-])cc1C", "score": -1.1435277462005615, "best_so_far": 0.09763296693563461}
+{"call": 61130, "smiles": "Cc1ccc(NC(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cc1", "score": -1.0601238012313843, "best_so_far": 0.09763296693563461}
+{"call": 61131, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1Br", "score": -0.7620477676391602, "best_so_far": 0.09763296693563461}
+{"call": 61132, "smiles": "O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccc(F)cc1", "score": -1.1214392185211182, "best_so_far": 0.09763296693563461}
+{"call": 61133, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.1169899702072144, "best_so_far": 0.09763296693563461}
+{"call": 61134, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.1530983448028564, "best_so_far": 0.09763296693563461}
+{"call": 61135, "smiles": "Cc1cc(C(=O)N2CC[C@H](Cc3ccc(Br)cc3)C2)no1", "score": -1.1083660125732422, "best_so_far": 0.09763296693563461}
+{"call": 61136, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.136866807937622, "best_so_far": 0.09763296693563461}
+{"call": 61137, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2662172317504883, "best_so_far": 0.09763296693563461}
+{"call": 61138, "smiles": "CC(C)c1nc(CN2CCN(c3ccc(Br)cc3)CC2)no1", "score": -0.8497013449668884, "best_so_far": 0.09763296693563461}
+{"call": 61139, "smiles": "NS(=O)(=O)[C@@H]1CCCN(Cc2nc(-c3ccc(F)cc3)no2)C1", "score": -0.9839174747467041, "best_so_far": 0.09763296693563461}
+{"call": 61140, "smiles": "CS(=O)(=O)[C@H]1CCCN(Cc2noc(-c3ccc(O)cc3)n2)C1", "score": -1.1030237674713135, "best_so_far": 0.09763296693563461}
+{"call": 61141, "smiles": "Cc1cc(C(=O)N2CCC[C@H]2Cc2ccc(Br)cc2)no1", "score": -1.0400079488754272, "best_so_far": 0.09763296693563461}
+{"call": 61142, "smiles": "CC(C)N1CCN(Cc2noc(-c3ccc(Cl)cc3)n2)CC1", "score": -0.7886843085289001, "best_so_far": 0.09763296693563461}
+{"call": 61143, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N1CCCC[C@@H]1C[NH3+]", "score": -0.5734009146690369, "best_so_far": 0.09763296693563461}
+{"call": 61144, "smiles": "[NH3+]C[C@H]1CCCCN1C(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8847944736480713, "best_so_far": 0.09763296693563461}
+{"call": 61145, "smiles": "Cc1nc(-c2ccc(O)cc2)sc1C(=O)N1CCCC[C@@H]1C[NH3+]", "score": -0.6637343764305115, "best_so_far": 0.09763296693563461}
+{"call": 61146, "smiles": "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N1CCCC[C@@H]1C[NH3+]", "score": -0.5691200494766235, "best_so_far": 0.09763296693563461}
+{"call": 61147, "smiles": "O=C(c1ccc(Cl)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.42801612615585327, "best_so_far": 0.09763296693563461}
+{"call": 61148, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4ccc(F)cc4c3)CC2)cc1", "score": -0.6927937269210815, "best_so_far": 0.09763296693563461}
+{"call": 61149, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6506006121635437, "best_so_far": 0.09763296693563461}
+{"call": 61150, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4ccccc34)CC2)cc1", "score": -0.6379404067993164, "best_so_far": 0.09763296693563461}
+{"call": 61151, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.7320533394813538, "best_so_far": 0.09763296693563461}
+{"call": 61152, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c1", "score": -0.8716244101524353, "best_so_far": 0.09763296693563461}
+{"call": 61153, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4838029444217682, "best_so_far": 0.09763296693563461}
+{"call": 61154, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "score": -0.5899120569229126, "best_so_far": 0.09763296693563461}
+{"call": 61155, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc(C)c4cccnc34)CC2)cc1", "score": -0.544147789478302, "best_so_far": 0.09763296693563461}
+{"call": 61156, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2c1", "score": -0.6221206188201904, "best_so_far": 0.09763296693563461}
+{"call": 61157, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6471537947654724, "best_so_far": 0.09763296693563461}
+{"call": 61158, "smiles": "O=C(c1ccc2ccc(Br)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49871042370796204, "best_so_far": 0.09763296693563461}
+{"call": 61159, "smiles": "Cc1c(C(=O)N2CCCC[C@@H]2C[NH3+])cnn1-c1ccc(Cl)cc1", "score": -0.5566527247428894, "best_so_far": 0.09763296693563461}
+{"call": 61160, "smiles": "Cc1c(C(=O)N2CCCC[C@@H]2C[NH3+])cnn1-c1ccc(Cl)cc1", "score": -0.5860135555267334, "best_so_far": 0.09763296693563461}
+{"call": 61161, "smiles": "[NH3+]C[C@H]1CCCCN1C(=O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8913846611976624, "best_so_far": 0.09763296693563461}
+{"call": 61162, "smiles": "O=C(c1ccc(-c2ccc(Cl)cc2)nc1)N1CCCC[C@@H]1CO", "score": -0.8986155390739441, "best_so_far": 0.09763296693563461}
+{"call": 61163, "smiles": "Nc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.0936082601547241, "best_so_far": 0.09763296693563461}
+{"call": 61164, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "score": -1.0123956203460693, "best_so_far": 0.09763296693563461}
+{"call": 61165, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.1898982524871826, "best_so_far": 0.09763296693563461}
+{"call": 61166, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.035428524017334, "best_so_far": 0.09763296693563461}
+{"call": 61167, "smiles": "CC(C)c1nc(CN2CCN(c3ccc(Cl)cc3)CC2)no1", "score": -0.9667806029319763, "best_so_far": 0.09763296693563461}
+{"call": 61168, "smiles": "Cc1ccc(-c2nc(CN3CCN(C(C)C)CC3)no2)cc1", "score": -1.001663088798523, "best_so_far": 0.09763296693563461}
+{"call": 61169, "smiles": "Cc1ccc(-c2nnc(CN3CC[NH+](C(C)C)CC3)o2)cc1", "score": -1.0642658472061157, "best_so_far": 0.09763296693563461}
+{"call": 61170, "smiles": "CC(C)c1nc(CN2CCN(c3ccc(F)cc3)CC2)no1", "score": -0.9109105467796326, "best_so_far": 0.09763296693563461}
+{"call": 61171, "smiles": "O=C([O-])[C@H]1CCCCN1C(=O)c1ccccc1-c1nn[n-]n1", "score": -0.8337554931640625, "best_so_far": 0.09763296693563461}
+{"call": 61172, "smiles": "O=C([O-])[C@H]1CCCCN1C(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8905056118965149, "best_so_far": 0.09763296693563461}
+{"call": 61173, "smiles": "O=C([O-])[C@H]1CCCCN1C(=O)c1ccc(-c2nn[n-]n2)cc1", "score": -0.8536396026611328, "best_so_far": 0.09763296693563461}
+{"call": 61174, "smiles": "O=C([O-])[C@H]1CCCCN1C(=O)c1ccccc1-c1nn[n-]n1", "score": -0.8537372946739197, "best_so_far": 0.09763296693563461}
+{"call": 61175, "smiles": "CC1CN(C(=O)Nc2ccc(C(=O)O)cc2)CC(C)O1", "score": -1.490617036819458, "best_so_far": 0.09763296693563461}
+{"call": 61176, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2367117404937744, "best_so_far": 0.09763296693563461}
+{"call": 61177, "smiles": "CC(C)(C)[C@@H]1CCCN(C(=O)N[C@H]2CC23CCC3)C1", "score": -1.2688206434249878, "best_so_far": 0.09763296693563461}
+{"call": 61178, "smiles": "O=C(C[C@H]1CCCO1)N[C@@H]1CCO[C@@H]1c1ccc(F)cc1", "score": -1.5580105781555176, "best_so_far": 0.09763296693563461}
+{"call": 61179, "smiles": "Cc1ccc(NS(=O)(=O)c2cn(C)nc2-c2ccccc2)cc1", "score": -1.1434825658798218, "best_so_far": 0.09763296693563461}
+{"call": 61180, "smiles": "Cc1ccc(F)cc1C(=O)NC(C)c1cccc2ccccc12", "score": -0.7908909916877747, "best_so_far": 0.09763296693563461}
+{"call": 61181, "smiles": "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -1.0084145069122314, "best_so_far": 0.09763296693563461}
+{"call": 61182, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(N3CCCCC3)cc2)c1", "score": -1.08903169631958, "best_so_far": 0.09763296693563461}
+{"call": 61183, "smiles": "Cc1cc(N)ccc1C(=O)N1CCCC[C@@H]1CC1CCCCC1", "score": -0.9449082612991333, "best_so_far": 0.09763296693563461}
+{"call": 61184, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1Br", "score": -0.7925488948822021, "best_so_far": 0.09763296693563461}
+{"call": 61185, "smiles": "Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1O", "score": -1.4650249481201172, "best_so_far": 0.09763296693563461}
+{"call": 61186, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(N3CCCCC3)cc2)c1", "score": -1.023346185684204, "best_so_far": 0.09763296693563461}
+{"call": 61187, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2cccc(Br)c2)C1", "score": -0.8591238856315613, "best_so_far": 0.09763296693563461}
+{"call": 61188, "smiles": "Cc1ccsc1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -1.0698013305664062, "best_so_far": 0.09763296693563461}
+{"call": 61189, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)C1", "score": -1.0128881931304932, "best_so_far": 0.09763296693563461}
+{"call": 61190, "smiles": "Cc1ccc(C(=O)CNC(=O)c2ccc(Cl)cc2)cc1", "score": -1.3109723329544067, "best_so_far": 0.09763296693563461}
+{"call": 61191, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(I)c1", "score": -1.0076448917388916, "best_so_far": 0.09763296693563461}
+{"call": 61192, "smiles": "O=C(CNC(=O)c1ccccc1)Nc1ccccc1", "score": -1.6695669889450073, "best_so_far": 0.09763296693563461}
+{"call": 61193, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)nc1", "score": -1.1329983472824097, "best_so_far": 0.09763296693563461}
+{"call": 61194, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nn1", "score": -0.7999167442321777, "best_so_far": 0.09763296693563461}
+{"call": 61195, "smiles": "Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)c(Br)c1", "score": -0.8555529117584229, "best_so_far": 0.09763296693563461}
+{"call": 61196, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2cccc(F)c2)CC1", "score": -1.1033496856689453, "best_so_far": 0.09763296693563461}
+{"call": 61197, "smiles": "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.336221694946289, "best_so_far": 0.09763296693563461}
+{"call": 61198, "smiles": "COCCOc1ccc(CN2CCN(C)CC2)cc1", "score": -1.6509188413619995, "best_so_far": 0.09763296693563461}
+{"call": 61199, "smiles": "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "score": -1.0689924955368042, "best_so_far": 0.09763296693563461}
+{"call": 61200, "smiles": "C[C@@H](CC(=O)NCc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.423356056213379, "best_so_far": 0.09763296693563461}
+{"call": 61201, "smiles": "O=C1C[C@H]([NH2+]Cc2ccccc2)CN1c1ccc(F)cc1", "score": -1.4111829996109009, "best_so_far": 0.09763296693563461}
+{"call": 61202, "smiles": "Cc1ccc(N[C@H]2CCC[NH+](Cc3ccc(Br)cc3)C2)nn1", "score": -0.9662631154060364, "best_so_far": 0.09763296693563461}
+{"call": 61203, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.890056312084198, "best_so_far": 0.09763296693563461}
+{"call": 61204, "smiles": "O=C(Nc1nnc(-c2ccccc2)s1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8380305171012878, "best_so_far": 0.09763296693563461}
+{"call": 61205, "smiles": "Cc1cnccc1C(=O)N1CC[NH+](Cc2ccccc2)[C@@H](C)C1", "score": -1.0774781703948975, "best_so_far": 0.09763296693563461}
+{"call": 61206, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4485436975955963, "best_so_far": 0.09763296693563461}
+{"call": 61207, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)ns1", "score": -0.9178937077522278, "best_so_far": 0.09763296693563461}
+{"call": 61208, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.7808927297592163, "best_so_far": 0.09763296693563461}
+{"call": 61209, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)C1", "score": -1.121840476989746, "best_so_far": 0.09763296693563461}
+{"call": 61210, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.2963048219680786, "best_so_far": 0.09763296693563461}
+{"call": 61211, "smiles": "CN(Cc1ccc2ccccc2n1)C(=O)c1ccc(O)cc1F", "score": -0.9031023979187012, "best_so_far": 0.09763296693563461}
+{"call": 61212, "smiles": "CC(NC(=O)c1ccc(Cl)cc1Cl)c1ccc2ccccc2n1", "score": -0.6035311818122864, "best_so_far": 0.09763296693563461}
+{"call": 61213, "smiles": "CN(C(=O)COc1ccc(F)cc1)c1ccc2ccccc2n1", "score": -1.00883150100708, "best_so_far": 0.09763296693563461}
+{"call": 61214, "smiles": "Cc1ccc(NC(=O)c2ccc(Cl)cc2O)c(C(C)C)c1", "score": -0.8232634663581848, "best_so_far": 0.09763296693563461}
+{"call": 61215, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.9110883474349976, "best_so_far": 0.09763296693563461}
+{"call": 61216, "smiles": "O=C(Nc1ncccc1Cl)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.7545129060745239, "best_so_far": 0.09763296693563461}
+{"call": 61217, "smiles": "C[NH+]1CC[C@@H](NC(=O)N2CC[C@@](C)(c3ccccc3)C2)C1", "score": -1.4955556392669678, "best_so_far": 0.09763296693563461}
+{"call": 61218, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -0.9931537508964539, "best_so_far": 0.09763296693563461}
+{"call": 61219, "smiles": "CC[C@H](F)CC[NH+]1CC[C@H](NC(=O)c2cccc(C)n2)C1", "score": -1.1728320121765137, "best_so_far": 0.09763296693563461}
+{"call": 61220, "smiles": "Nc1cc(I)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "score": -0.922780454158783, "best_so_far": 0.09763296693563461}
+{"call": 61221, "smiles": "Cc1ccc(NC(=O)N2CCO[C@H](c3ccccc3)C2)c(F)c1", "score": -1.183061957359314, "best_so_far": 0.09763296693563461}
+{"call": 61222, "smiles": "Cc1ccc(C(=O)NCc2nc3ccc(N)cc3[nH]2)cc1", "score": -0.9577898979187012, "best_so_far": 0.09763296693563461}
+{"call": 61223, "smiles": "O=C(Nc1ccc(Cl)nc1)N1CCCC[C@@H]1c1ccccc1F", "score": -0.7819073796272278, "best_so_far": 0.09763296693563461}
+{"call": 61224, "smiles": "O=C(N[C@@H]1CCC(=O)N(c2ccccc2)C1)C1CCCCC1", "score": -1.3152990341186523, "best_so_far": 0.09763296693563461}
+{"call": 61225, "smiles": "CN1CC[C@@H](C(=O)Nc2ccccc2-c2ccccc2)C1=O", "score": -1.2837799787521362, "best_so_far": 0.09763296693563461}
+{"call": 61226, "smiles": "O=C(N[C@H]1CCC[C@@H]1c1ccccc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -1.0861082077026367, "best_so_far": 0.09763296693563461}
+{"call": 61227, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1", "score": -0.9976500272750854, "best_so_far": 0.09763296693563461}
+{"call": 61228, "smiles": "C[NH+]1CCN(c2ccccc2NC(=O)c2ccccc2O)CC1", "score": -1.137982964515686, "best_so_far": 0.09763296693563461}
+{"call": 61229, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(F)c1", "score": -1.1124716997146606, "best_so_far": 0.09763296693563461}
+{"call": 61230, "smiles": "COc1ccccc1C(=O)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.9414860606193542, "best_so_far": 0.09763296693563461}
+{"call": 61231, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9510422348976135, "best_so_far": 0.09763296693563461}
+{"call": 61232, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(O)cc1Cl", "score": -1.1075948476791382, "best_so_far": 0.09763296693563461}
+{"call": 61233, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617083072662354, "best_so_far": 0.09763296693563461}
+{"call": 61234, "smiles": "Cc1c[nH]c(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)c1", "score": -1.2666032314300537, "best_so_far": 0.09763296693563461}
+{"call": 61235, "smiles": "Cc1ccccc1N1CCN(C(=O)COc2ccccc2)CC1", "score": -1.4070230722427368, "best_so_far": 0.09763296693563461}
+{"call": 61236, "smiles": "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "score": -1.5280841588974, "best_so_far": 0.09763296693563461}
+{"call": 61237, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1579952239990234, "best_so_far": 0.09763296693563461}
+{"call": 61238, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)s2)CC1", "score": -0.979633092880249, "best_so_far": 0.09763296693563461}
+{"call": 61239, "smiles": "Cc1cc(Cl)ccc1C(=O)N[C@@H](C)c1ccc2ccccc2n1", "score": -0.6500816941261292, "best_so_far": 0.09763296693563461}
+{"call": 61240, "smiles": "Cc1cc(I)ccc1C(=O)N[C@H](C)c1ccc2ccccc2n1", "score": -0.5955740809440613, "best_so_far": 0.09763296693563461}
+{"call": 61241, "smiles": "Cc1ccc(C(=O)N[C@H](C)c2ccc3ccccc3n2)c(F)c1", "score": -0.7228964567184448, "best_so_far": 0.09763296693563461}
+{"call": 61242, "smiles": "C[C@H](NC(=O)c1ccc(F)cc1F)c1ccc2ccccc2n1", "score": -0.7464650869369507, "best_so_far": 0.09763296693563461}
+{"call": 61243, "smiles": "Nc1cnccc1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9087985754013062, "best_so_far": 0.09763296693563461}
+{"call": 61244, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -1.1371673345565796, "best_so_far": 0.09763296693563461}
+{"call": 61245, "smiles": "Cc1ccccc1NC(=O)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.943000853061676, "best_so_far": 0.09763296693563461}
+{"call": 61246, "smiles": "O=C(Nc1ncccc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8436944484710693, "best_so_far": 0.09763296693563461}
+{"call": 61247, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2c1", "score": -0.5674064755439758, "best_so_far": 0.09763296693563461}
+{"call": 61248, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3961096704006195, "best_so_far": 0.09763296693563461}
+{"call": 61249, "smiles": "O=C(c1ccc(O)cc1)N1CCN(c2ccc(Br)c3ccccc23)CC1", "score": -0.5389414429664612, "best_so_far": 0.09763296693563461}
+{"call": 61250, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(Cl)c1O", "score": -0.4752952456474304, "best_so_far": 0.09763296693563461}
+{"call": 61251, "smiles": "CC1(C)CCN(C(=O)N[C@H]2CC[C@H](c3ccccc3)C2)C1", "score": -1.429044485092163, "best_so_far": 0.09763296693563461}
+{"call": 61252, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCOC[C@H]2c2ccccc2Cl)cn1", "score": -0.9307631850242615, "best_so_far": 0.09763296693563461}
+{"call": 61253, "smiles": "C[C@@H]1C[C@@H](NC(=O)N2CCCCCC2)CCN1c1ccccc1", "score": -1.2590618133544922, "best_so_far": 0.09763296693563461}
+{"call": 61254, "smiles": "Cc1nn(C)cc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1Cl", "score": -0.5485722422599792, "best_so_far": 0.09763296693563461}
+{"call": 61255, "smiles": "CC(C)Oc1ccc(Br)cc1CC(=O)N1CC[NH+](C)CC1", "score": -1.0712109804153442, "best_so_far": 0.09763296693563461}
+{"call": 61256, "smiles": "Cc1ccc(CNc2ccc(F)c(F)c2)c(C(C)C)c1", "score": -0.8896056413650513, "best_so_far": 0.09763296693563461}
+{"call": 61257, "smiles": "CC(C)Oc1cc(F)ccc1C(=O)N1CC[NH2+][C@@H](C)[C@H]1C", "score": -0.9044957160949707, "best_so_far": 0.09763296693563461}
+{"call": 61258, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(Br)cc1C(C)C", "score": -0.5691801309585571, "best_so_far": 0.09763296693563461}
+{"call": 61259, "smiles": "CN(Cc1ccc(F)cc1Cl)C(=O)c1ccc2ccccc2n1", "score": -0.7025085091590881, "best_so_far": 0.09763296693563461}
+{"call": 61260, "smiles": "Cc1cc(N)ccc1C(=O)N[C@H](C)c1ccc2ccccc2n1", "score": -0.8336578607559204, "best_so_far": 0.09763296693563461}
+{"call": 61261, "smiles": "CN(Cc1ccc2ccccc2n1)C(=O)c1ccc(O)cc1F", "score": -0.882381796836853, "best_so_far": 0.09763296693563461}
+{"call": 61262, "smiles": "C[C@@H](NC(=O)c1ccc2ccccc2n1)c1ccc(F)cc1F", "score": -0.6422062516212463, "best_so_far": 0.09763296693563461}
+{"call": 61263, "smiles": "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9051933884620667, "best_so_far": 0.09763296693563461}
+{"call": 61264, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9663840532302856, "best_so_far": 0.09763296693563461}
+{"call": 61265, "smiles": "C[NH+]1CCC(NC(=O)N2CCC(c3ccc(Cl)cc3)CC2)CC1", "score": -0.937690258026123, "best_so_far": 0.09763296693563461}
+{"call": 61266, "smiles": "O=C(NC1CCCCCC1)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -1.1682097911834717, "best_so_far": 0.09763296693563461}
+{"call": 61267, "smiles": "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(F)cc1", "score": -0.9246109127998352, "best_so_far": 0.09763296693563461}
+{"call": 61268, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(O)cc2)CC1", "score": -1.16836416721344, "best_so_far": 0.09763296693563461}
+{"call": 61269, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.2452665567398071, "best_so_far": 0.09763296693563461}
+{"call": 61270, "smiles": "Cc1cc(C(=O)N[C@H]2CC[C@@H](c3ccc(Cl)cc3)C2)n[nH]1", "score": -0.9397591352462769, "best_so_far": 0.09763296693563461}
+{"call": 61271, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5333879590034485, "best_so_far": 0.09763296693563461}
+{"call": 61272, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273599624633789, "best_so_far": 0.09763296693563461}
+{"call": 61273, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084490418434143, "best_so_far": 0.09763296693563461}
+{"call": 61274, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.5232941508293152, "best_so_far": 0.09763296693563461}
+{"call": 61275, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5417261123657227, "best_so_far": 0.09763296693563461}
+{"call": 61276, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4291874170303345, "best_so_far": 0.09763296693563461}
+{"call": 61277, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1O", "score": -0.6491219401359558, "best_so_far": 0.09763296693563461}
+{"call": 61278, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.5320359468460083, "best_so_far": 0.09763296693563461}
+{"call": 61279, "smiles": "O=C(c1ccc(Cl)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3177800476551056, "best_so_far": 0.09763296693563461}
+{"call": 61280, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5273653268814087, "best_so_far": 0.09763296693563461}
+{"call": 61281, "smiles": "O=C(c1ccc2ncc(Br)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.33745741844177246, "best_so_far": 0.09763296693563461}
+{"call": 61282, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6882993578910828, "best_so_far": 0.09763296693563461}
+{"call": 61283, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2Cl)nn1", "score": -0.7786714434623718, "best_so_far": 0.09763296693563461}
+{"call": 61284, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1F)c1ccc(F)cn1", "score": -0.7826746106147766, "best_so_far": 0.09763296693563461}
+{"call": 61285, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2C)nn1", "score": -0.8196892142295837, "best_so_far": 0.09763296693563461}
+{"call": 61286, "smiles": "Cc1nn(C)cc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1F", "score": -0.6478886604309082, "best_so_far": 0.09763296693563461}
+{"call": 61287, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6365616917610168, "best_so_far": 0.09763296693563461}
+{"call": 61288, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(C)cc4n3)CC2)cc1", "score": -0.6008709669113159, "best_so_far": 0.09763296693563461}
+{"call": 61289, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4067654013633728, "best_so_far": 0.09763296693563461}
+{"call": 61290, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9051042199134827, "best_so_far": 0.09763296693563461}
+{"call": 61291, "smiles": "Cc1ccc(NC(=O)c2cc(Br)ccc2Cl)c(C(C)C)c1", "score": -0.6045696139335632, "best_so_far": 0.09763296693563461}
+{"call": 61292, "smiles": "CC(C)c1cc(Br)ccc1NC(=O)c1ccc(Cl)cc1F", "score": -0.5382527709007263, "best_so_far": 0.09763296693563461}
+{"call": 61293, "smiles": "CC(C)c1cc(Br)ccc1NC(=O)c1ccc(F)cc1Cl", "score": -0.5034372806549072, "best_so_far": 0.09763296693563461}
+{"call": 61294, "smiles": "Cc1ccc(NC(=O)c2ccc(C)nc2C)c(C(C)C)c1", "score": -0.7342740297317505, "best_so_far": 0.09763296693563461}
+{"call": 61295, "smiles": "CC(NC(=O)c1ccc2ccccc2n1)c1ccc(F)cc1Cl", "score": -0.5756819248199463, "best_so_far": 0.09763296693563461}
+{"call": 61296, "smiles": "Cc1ccc(C(=O)N[C@@H](C)c2ccc3ccccc3n2)c(Cl)c1", "score": -0.7478408813476562, "best_so_far": 0.09763296693563461}
+{"call": 61297, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H](C)c1ccc2ccccc2n1", "score": -0.7193793654441833, "best_so_far": 0.09763296693563461}
+{"call": 61298, "smiles": "CC(NC(=O)c1ccc(Cl)cc1Cl)c1ccc2ccccc2n1", "score": -0.5188876986503601, "best_so_far": 0.09763296693563461}
+{"call": 61299, "smiles": "Cc1ccc(F)cc1C(=O)N[C@@H](C)c1ccc2ccccc2n1", "score": -0.8089170455932617, "best_so_far": 0.09763296693563461}
+{"call": 61300, "smiles": "C[C@@H](NC(=O)c1ccc(F)cc1Cl)c1ccc2ccccc2n1", "score": -0.5459596514701843, "best_so_far": 0.09763296693563461}
+{"call": 61301, "smiles": "C[C@H](NC(=O)c1ccc2ccccc2n1)c1ccc(F)cc1F", "score": -0.743470311164856, "best_so_far": 0.09763296693563461}
+{"call": 61302, "smiles": "C[C@H](NC(=O)c1cc(Cl)ccc1O)c1ccc2ccccc2n1", "score": -0.7003929615020752, "best_so_far": 0.09763296693563461}
+{"call": 61303, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8871062397956848, "best_so_far": 0.09763296693563461}
+{"call": 61304, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(Cl)c2)o1", "score": -1.3646782636642456, "best_so_far": 0.09763296693563461}
+{"call": 61305, "smiles": "Cc1ccc(-c2noc(CNc3ccc(Cl)cc3)n2)c(F)c1", "score": -0.9325363636016846, "best_so_far": 0.09763296693563461}
+{"call": 61306, "smiles": "Fc1ccc(CNC2CCN(c3ccccc3)CC2)cc1Cl", "score": -0.9903138279914856, "best_so_far": 0.09763296693563461}
+{"call": 61307, "smiles": "CC1CN(Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.35615074634552, "best_so_far": 0.09763296693563461}
+{"call": 61308, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8783242702484131, "best_so_far": 0.09763296693563461}
+{"call": 61309, "smiles": "Cc1cc(N)ccc1C(=O)N1CC[NH+](C[C@@H]2CCCCO2)CC1", "score": -1.1169441938400269, "best_so_far": 0.09763296693563461}
+{"call": 61310, "smiles": "CC(C)COc1ccc(NCc2ccccc2)cc1", "score": -1.6673818826675415, "best_so_far": 0.09763296693563461}
+{"call": 61311, "smiles": "Cc1ccc(NC(=O)C(=O)NC2CC[NH+](C)CC2)cc1", "score": -1.5273663997650146, "best_so_far": 0.09763296693563461}
+{"call": 61312, "smiles": "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(I)c1", "score": -0.9660651087760925, "best_so_far": 0.09763296693563461}
+{"call": 61313, "smiles": "O=C(Cc1ccc(F)cc1)NC[C@@H](O)Cc1ccccc1", "score": -1.5680960416793823, "best_so_far": 0.09763296693563461}
+{"call": 61314, "smiles": "c1ccc(C2CCN(Cc3nnnn3-c3ccccc3)CC2)cc1", "score": -1.0152896642684937, "best_so_far": 0.09763296693563461}
+{"call": 61315, "smiles": "Cc1cc(F)ccc1C(=O)N[C@H]1CCCO[C@H]1c1ccccc1", "score": -1.2184864282608032, "best_so_far": 0.09763296693563461}
+{"call": 61316, "smiles": "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1", "score": -1.4271049499511719, "best_so_far": 0.09763296693563461}
+{"call": 61317, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[NH2+]C[C@H]3O)cc2)cc1", "score": -1.1503828763961792, "best_so_far": 0.09763296693563461}
+{"call": 61318, "smiles": "CCOc1ccc(NC(=O)N2CCC[C@@H]2C)cc1", "score": -1.618106722831726, "best_so_far": 0.09763296693563461}
+{"call": 61319, "smiles": "C[NH+]1CCC(CC(=O)NCc2ccc(Br)c(F)c2F)CC1", "score": -0.6571930646896362, "best_so_far": 0.09763296693563461}
+{"call": 61320, "smiles": "CC(C)c1nc(C2CC[NH+](Cc3ccc(F)cc3)CC2)no1", "score": -0.9795884490013123, "best_so_far": 0.09763296693563461}
+{"call": 61321, "smiles": "c1ccc(-c2nnc(CN3CCC(c4ccccc4)CC3)o2)cc1", "score": -1.3776476383209229, "best_so_far": 0.09763296693563461}
+{"call": 61322, "smiles": "Nc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1", "score": -1.4252815246582031, "best_so_far": 0.09763296693563461}
+{"call": 61323, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c1", "score": -0.8682426810264587, "best_so_far": 0.09763296693563461}
+{"call": 61324, "smiles": "COC1CCN(C(=O)N2CCC(c3ccc(O)cc3)CC2)CC1", "score": -1.1555050611495972, "best_so_far": 0.09763296693563461}
+{"call": 61325, "smiles": "Cc1ccc(C(=O)NCc2ccc3[nH]c(C)cc3c2)cc1", "score": -1.1839873790740967, "best_so_far": 0.09763296693563461}
+{"call": 61326, "smiles": "Cc1ccccc1C(=O)N1CCCC[C@H]1Cc1cccc(F)c1", "score": -1.1391503810882568, "best_so_far": 0.09763296693563461}
+{"call": 61327, "smiles": "O=C(c1ccc(O)cc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.914858341217041, "best_so_far": 0.09763296693563461}
+{"call": 61328, "smiles": "Clc1ccc(CNC2CCOCC2c2ccc(Cl)cc2)cc1", "score": -1.1926326751708984, "best_so_far": 0.09763296693563461}
+{"call": 61329, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cc1", "score": -1.5183535814285278, "best_so_far": 0.09763296693563461}
+{"call": 61330, "smiles": "C[NH+]1CCN(CC(=O)N[C@H]2CCCC[C@H]2c2ccccc2)CC1", "score": -1.3426966667175293, "best_so_far": 0.09763296693563461}
+{"call": 61331, "smiles": "O=C(NCCOc1ccccc1)c1cc(Br)sn1", "score": -1.496454119682312, "best_so_far": 0.09763296693563461}
+{"call": 61332, "smiles": "C[C@H](C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6117563247680664, "best_so_far": 0.09763296693563461}
+{"call": 61333, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.9934302568435669, "best_so_far": 0.09763296693563461}
+{"call": 61334, "smiles": "Cc1nc([C@H]2CCC[C@@H]2NC(=O)c2ccc(F)cc2)n[nH]1", "score": -0.8130223155021667, "best_so_far": 0.09763296693563461}
+{"call": 61335, "smiles": "O=C(NCc1cc2c(Cl)cccc2[nH]1)c1ccc(F)cc1", "score": -0.905670702457428, "best_so_far": 0.09763296693563461}
+{"call": 61336, "smiles": "O=C(N[C@@H]1CCC(=O)N(c2ccccc2)C1)c1ccccc1", "score": -1.4016523361206055, "best_so_far": 0.09763296693563461}
+{"call": 61337, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.3862004280090332, "best_so_far": 0.09763296693563461}
+{"call": 61338, "smiles": "O=C1Cc2cc(CNCC(O)=Nc3ccc(Cl)cc3)ccc2N1", "score": -1.0015838146209717, "best_so_far": 0.09763296693563461}
+{"call": 61339, "smiles": "CC(C)CN=C(O)CCNCc1ccc(-c2ccccc2)cc1", "score": -1.5364899635314941, "best_so_far": 0.09763296693563461}
+{"call": 61340, "smiles": "O=C(Cn1nnc2ccccc21)NCc1ccc(Cl)cc1", "score": -1.0616601705551147, "best_so_far": 0.09763296693563461}
+{"call": 61341, "smiles": "Fc1ccc(CNCCN2CCOC3(CCCCC3)C2)cc1", "score": -1.552198052406311, "best_so_far": 0.09763296693563461}
+{"call": 61342, "smiles": "O=C(c1ccccc1)N1CCN(CCc2ccc(F)cc2)CC1", "score": -1.34911048412323, "best_so_far": 0.09763296693563461}
+{"call": 61343, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.0878580808639526, "best_so_far": 0.09763296693563461}
+{"call": 61344, "smiles": "Cc1ccc([C@H]2CCCN(C(=O)Nc3ccccc3Cl)C2)cc1", "score": -0.9641938805580139, "best_so_far": 0.09763296693563461}
+{"call": 61345, "smiles": "O=C(C1CCOC2(CCOCC2)C1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1232631206512451, "best_so_far": 0.09763296693563461}
+{"call": 61346, "smiles": "CC(=O)N1CCC(NC(=O)Cc2ccc(C)cc2)CC1", "score": -1.4677058458328247, "best_so_far": 0.09763296693563461}
+{"call": 61347, "smiles": "Cc1ccc(NC(=O)N2CCCN(c3ccccc3)CC2)cc1", "score": -1.366086721420288, "best_so_far": 0.09763296693563461}
+{"call": 61348, "smiles": "Clc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "score": -1.2203316688537598, "best_so_far": 0.09763296693563461}
+{"call": 61349, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(O)cc2)cc1", "score": -1.5309420824050903, "best_so_far": 0.09763296693563461}
+{"call": 61350, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.0448271036148071, "best_so_far": 0.09763296693563461}
+{"call": 61351, "smiles": "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.8576494455337524, "best_so_far": 0.09763296693563461}
+{"call": 61352, "smiles": "O=C(N[C@@H]1CCO[C@H]1c1ccc(F)cc1)C1CCC=CCC1", "score": -1.3816698789596558, "best_so_far": 0.09763296693563461}
+{"call": 61353, "smiles": "C[C@H](C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1)C(F)(F)F", "score": -0.6011385917663574, "best_so_far": 0.09763296693563461}
+{"call": 61354, "smiles": "O=C(c1ccc2ccc(Cl)cc2n1)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.33393827080726624, "best_so_far": 0.09763296693563461}
+{"call": 61355, "smiles": "Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(Br)cc3)CC2)s1", "score": -1.0858651399612427, "best_so_far": 0.09763296693563461}
+{"call": 61356, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5496643781661987, "best_so_far": 0.09763296693563461}
+{"call": 61357, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8796747326850891, "best_so_far": 0.09763296693563461}
+{"call": 61358, "smiles": "Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)o1", "score": -1.0171482563018799, "best_so_far": 0.09763296693563461}
+{"call": 61359, "smiles": "Cc1ccc(C(=O)Nc2csc(-c3cccc(Cl)c3)n2)s1", "score": -0.9202120304107666, "best_so_far": 0.09763296693563461}
+{"call": 61360, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Br)cc2)cs1", "score": -1.1625219583511353, "best_so_far": 0.09763296693563461}
+{"call": 61361, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9539422988891602, "best_so_far": 0.09763296693563461}
+{"call": 61362, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -1.06259024143219, "best_so_far": 0.09763296693563461}
+{"call": 61363, "smiles": "O=C1C[C@@H](C(=O)Nc2ccc(-c3ccccc3)cc2)CCN1", "score": -1.3796372413635254, "best_so_far": 0.09763296693563461}
+{"call": 61364, "smiles": "Cc1nc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -0.9600690007209778, "best_so_far": 0.09763296693563461}
+{"call": 61365, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1Cl", "score": -1.2568461894989014, "best_so_far": 0.09763296693563461}
+{"call": 61366, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[C@H](c2ccccc2F)C1", "score": -0.9705508351325989, "best_so_far": 0.09763296693563461}
+{"call": 61367, "smiles": "Cc1cc(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.438886821269989, "best_so_far": 0.09763296693563461}
+{"call": 61368, "smiles": "Cc1ccc2cccc(C(=O)N3CCO[C@H](c4ccc(F)cc4)C3)c2c1", "score": -0.7253215909004211, "best_so_far": 0.09763296693563461}
+{"call": 61369, "smiles": "Cc1cc(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.5810205936431885, "best_so_far": 0.09763296693563461}
+{"call": 61370, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.38837945461273193, "best_so_far": 0.09763296693563461}
+{"call": 61371, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5540947914123535, "best_so_far": 0.09763296693563461}
+{"call": 61372, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.7443104982376099, "best_so_far": 0.09763296693563461}
+{"call": 61373, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(O)ccc4c3)CC2)cc1", "score": -0.8499158024787903, "best_so_far": 0.09763296693563461}
+{"call": 61374, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)[C@H]3Cc4ccccc43)CC2)c1", "score": -0.8146786689758301, "best_so_far": 0.09763296693563461}
+{"call": 61375, "smiles": "Cc1ccc(C(=O)N2CCNCC2)cc1", "score": -1.7548365592956543, "best_so_far": 0.09763296693563461}
+{"call": 61376, "smiles": "O=C(c1ccc(Cl)cc1)N1CCNCC1", "score": -1.6628990173339844, "best_so_far": 0.09763296693563461}
+{"call": 61377, "smiles": "O=C(c1ccc(F)cc1)N1CCNCC1", "score": -1.6756504774093628, "best_so_far": 0.09763296693563461}
+{"call": 61378, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2Cl)cc1", "score": -0.9155734181404114, "best_so_far": 0.09763296693563461}
+{"call": 61379, "smiles": "Cc1nc([C@@H]2CCC[C@@H]2NC(=O)c2ccc(Cl)cc2)no1", "score": -1.0175135135650635, "best_so_far": 0.09763296693563461}
+{"call": 61380, "smiles": "Cn1cc([C@H]2CCC[C@H]2NC(=O)c2ccc(F)cc2)cn1", "score": -1.0341745615005493, "best_so_far": 0.09763296693563461}
+{"call": 61381, "smiles": "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1Cl)c1ccc(F)cc1", "score": -0.8486309051513672, "best_so_far": 0.09763296693563461}
+{"call": 61382, "smiles": "O=C(N[C@H]1CCCO[C@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.145102858543396, "best_so_far": 0.09763296693563461}
+{"call": 61383, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1Br", "score": -0.8947194814682007, "best_so_far": 0.09763296693563461}
+{"call": 61384, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cc(C)on3)s2)cc1", "score": -0.9150468707084656, "best_so_far": 0.09763296693563461}
+{"call": 61385, "smiles": "O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(Br)o1", "score": -0.7373408675193787, "best_so_far": 0.09763296693563461}
+{"call": 61386, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.0041941404342651, "best_so_far": 0.09763296693563461}
+{"call": 61387, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.4165402948856354, "best_so_far": 0.09763296693563461}
+{"call": 61388, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.39562398195266724, "best_so_far": 0.09763296693563461}
+{"call": 61389, "smiles": "O=C(c1ccc(Cl)cc1)N1CCNCC1", "score": -1.631691813468933, "best_so_far": 0.09763296693563461}
+{"call": 61390, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "score": -1.1984096765518188, "best_so_far": 0.09763296693563461}
+{"call": 61391, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Br)cc1", "score": -1.2154784202575684, "best_so_far": 0.09763296693563461}
+{"call": 61392, "smiles": "[NH2+]=C(O)CN1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.4274177551269531, "best_so_far": 0.09763296693563461}
+{"call": 61393, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.242369294166565, "best_so_far": 0.09763296693563461}
+{"call": 61394, "smiles": "Cn1cc(-c2nc(C(=O)Nc3cccc(Br)c3)cs2)cn1", "score": -0.8404960632324219, "best_so_far": 0.09763296693563461}
+{"call": 61395, "smiles": "Cn1ccc(NC(=O)c2csc(-c3cccc(F)c3)n2)n1", "score": -0.8962329030036926, "best_so_far": 0.09763296693563461}
+{"call": 61396, "smiles": "Cc1nnc(NC(=O)c2csc(-c3cccc(Cl)c3)n2)s1", "score": -0.5547206997871399, "best_so_far": 0.09763296693563461}
+{"call": 61397, "smiles": "Cc1cccc(-c2csc(NC(=O)c3ccc(C)s3)n2)c1", "score": -0.9219446182250977, "best_so_far": 0.09763296693563461}
+{"call": 61398, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1N", "score": -0.5324484705924988, "best_so_far": 0.09763296693563461}
+{"call": 61399, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.38816192746162415, "best_so_far": 0.09763296693563461}
+{"call": 61400, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1N", "score": -0.545814573764801, "best_so_far": 0.09763296693563461}
+{"call": 61401, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1F", "score": -0.5178842544555664, "best_so_far": 0.09763296693563461}
+{"call": 61402, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.7021604776382446, "best_so_far": 0.09763296693563461}
+{"call": 61403, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5356257557868958, "best_so_far": 0.09763296693563461}
+{"call": 61404, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5404604077339172, "best_so_far": 0.09763296693563461}
+{"call": 61405, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.39559563994407654, "best_so_far": 0.09763296693563461}
+{"call": 61406, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.7760183811187744, "best_so_far": 0.09763296693563461}
+{"call": 61407, "smiles": "O=C(c1ccc2nc(O)ncc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6004201173782349, "best_so_far": 0.09763296693563461}
+{"call": 61408, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5795335173606873, "best_so_far": 0.09763296693563461}
+{"call": 61409, "smiles": "Nc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6157295107841492, "best_so_far": 0.09763296693563461}
+{"call": 61410, "smiles": "Nc1ccc(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)c2cccnc12", "score": -0.5046054720878601, "best_so_far": 0.09763296693563461}
+{"call": 61411, "smiles": "O=C(c1cc(S)nc2ccccc12)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.370613694190979, "best_so_far": 0.09763296693563461}
+{"call": 61412, "smiles": "Cc1cc(C(=O)N2CCCC(c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.4405253529548645, "best_so_far": 0.09763296693563461}
+{"call": 61413, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.5328688621520996, "best_so_far": 0.09763296693563461}
+{"call": 61414, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4608473479747772, "best_so_far": 0.09763296693563461}
+{"call": 61415, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45847848057746887, "best_so_far": 0.09763296693563461}
+{"call": 61416, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5540962219238281, "best_so_far": 0.09763296693563461}
+{"call": 61417, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.44669514894485474, "best_so_far": 0.09763296693563461}
+{"call": 61418, "smiles": "Cn1ccc(NC(=O)c2csc(-c3cccc(Br)c3)n2)n1", "score": -0.8075228929519653, "best_so_far": 0.09763296693563461}
+{"call": 61419, "smiles": "Cc1cccc(-c2nc(C(=O)Nc3cnn(C)c3)cs2)c1", "score": -1.0068258047103882, "best_so_far": 0.09763296693563461}
+{"call": 61420, "smiles": "Cc1nnc(NC(=O)c2csc(-c3cccc(Cl)c3)n2)s1", "score": -0.5566279888153076, "best_so_far": 0.09763296693563461}
+{"call": 61421, "smiles": "Cn1cc(NC(=O)c2csc(-c3cccc(Cl)c3)n2)cn1", "score": -0.872461199760437, "best_so_far": 0.09763296693563461}
+{"call": 61422, "smiles": "Cc1cc(C(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.5810327529907227, "best_so_far": 0.09763296693563461}
+{"call": 61423, "smiles": "Cc1cc(C(=O)N2CCOC(c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.570011556148529, "best_so_far": 0.09763296693563461}
+{"call": 61424, "smiles": "Cc1cc(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.5720264315605164, "best_so_far": 0.09763296693563461}
+{"call": 61425, "smiles": "Cc1cc(C(=O)N2CCOC(c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.5757731199264526, "best_so_far": 0.09763296693563461}
+{"call": 61426, "smiles": "O=CN1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.7188111543655396, "best_so_far": 0.09763296693563461}
+{"call": 61427, "smiles": "CN=C(O)c1cccc(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c1", "score": -0.9521751999855042, "best_so_far": 0.09763296693563461}
+{"call": 61428, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c1", "score": -0.9895240068435669, "best_so_far": 0.09763296693563461}
+{"call": 61429, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c1", "score": -0.9929236769676208, "best_so_far": 0.09763296693563461}
+{"call": 61430, "smiles": "O=C(c1cc(S)nc2ccccc12)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.47336214780807495, "best_so_far": 0.09763296693563461}
+{"call": 61431, "smiles": "O=C(c1cc(S)nc2ccccc12)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.3307172358036041, "best_so_far": 0.09763296693563461}
+{"call": 61432, "smiles": "O=C(c1cc(S)nc2ccccc12)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.33253079652786255, "best_so_far": 0.09763296693563461}
+{"call": 61433, "smiles": "O=C(c1cc(S)nc2ccccc12)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.4574112892150879, "best_so_far": 0.09763296693563461}
+{"call": 61434, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.3719373345375061, "best_so_far": 0.09763296693563461}
+{"call": 61435, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.384356826543808, "best_so_far": 0.09763296693563461}
+{"call": 61436, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.37120386958122253, "best_so_far": 0.09763296693563461}
+{"call": 61437, "smiles": "Cc1c(F)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.3881485164165497, "best_so_far": 0.09763296693563461}
+{"call": 61438, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.48978880047798157, "best_so_far": 0.09763296693563461}
+{"call": 61439, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.3939906060695648, "best_so_far": 0.09763296693563461}
+{"call": 61440, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.3956035375595093, "best_so_far": 0.09763296693563461}
+{"call": 61441, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "score": -0.39388683438301086, "best_so_far": 0.09763296693563461}
+{"call": 61442, "smiles": "Cc1cc(C(=O)N2CCCC(c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.44749143719673157, "best_so_far": 0.09763296693563461}
+{"call": 61443, "smiles": "Cc1cc(C(=O)N2CCCC(c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.4366636574268341, "best_so_far": 0.09763296693563461}
+{"call": 61444, "smiles": "Cc1cc(C(=O)N2CCCC(c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.5267433524131775, "best_so_far": 0.09763296693563461}
+{"call": 61445, "smiles": "Cc1cc(C(=O)N2CCCC(c3ccc(F)cc3)C2)c2ccccc2n1", "score": -0.44630417227745056, "best_so_far": 0.09763296693563461}
+{"call": 61446, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084457635879517, "best_so_far": 0.09763296693563461}
+{"call": 61447, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46085914969444275, "best_so_far": 0.09763296693563461}
+{"call": 61448, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084415912628174, "best_so_far": 0.09763296693563461}
+{"call": 61449, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45845887064933777, "best_so_far": 0.09763296693563461}
+{"call": 61450, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45845893025398254, "best_so_far": 0.09763296693563461}
+{"call": 61451, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846253633499146, "best_so_far": 0.09763296693563461}
+{"call": 61452, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584592580795288, "best_so_far": 0.09763296693563461}
+{"call": 61453, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084585785865784, "best_so_far": 0.09763296693563461}
+{"call": 61454, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.45846906304359436, "best_so_far": 0.09763296693563461}
+{"call": 61455, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584551155567169, "best_so_far": 0.09763296693563461}
+{"call": 61456, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584593176841736, "best_so_far": 0.09763296693563461}
+{"call": 61457, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4584804177284241, "best_so_far": 0.09763296693563461}
+{"call": 61458, "smiles": "Nc1ccc(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)c2cccnc12", "score": -0.5045979022979736, "best_so_far": 0.09763296693563461}
+{"call": 61459, "smiles": "Nc1ccc(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)c2cccnc12", "score": -0.3686106503009796, "best_so_far": 0.09763296693563461}
+{"call": 61460, "smiles": "Nc1ccc(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)c2cccnc12", "score": -0.48638275265693665, "best_so_far": 0.09763296693563461}
+{"call": 61461, "smiles": "Nc1ccc(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)c2cccnc12", "score": -0.3791724741458893, "best_so_far": 0.09763296693563461}
+{"call": 61462, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)[C@H]1CC1C1CCC1", "score": -1.0007895231246948, "best_so_far": 0.09763296693563461}
+{"call": 61463, "smiles": "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cn1", "score": -1.100624442100525, "best_so_far": 0.09763296693563461}
+{"call": 61464, "smiles": "O=C(NC[C@H]1C[C@H]1C1CCOCC1)c1ccc(F)c(F)c1", "score": -0.9642307758331299, "best_so_far": 0.09763296693563461}
+{"call": 61465, "smiles": "O=C(Nc1ccc2nccn2c1)c1ccc(-c2nn[n-]n2)cc1", "score": -0.982631504535675, "best_so_far": 0.09763296693563461}
+{"call": 61466, "smiles": "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1O", "score": -1.0679763555526733, "best_so_far": 0.09763296693563461}
+{"call": 61467, "smiles": "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(F)cc2)C1", "score": -1.2912462949752808, "best_so_far": 0.09763296693563461}
+{"call": 61468, "smiles": "Cc1cc(N2CCCCC2)ccc1NC(=O)c1ccc(O)cc1", "score": -1.1317230463027954, "best_so_far": 0.09763296693563461}
+{"call": 61469, "smiles": "OC(COc1ccccc1Nc1ccccc1)=NC1CCCC1", "score": -1.5616286993026733, "best_so_far": 0.09763296693563461}
+{"call": 61470, "smiles": "C[NH+]1CCC[C@@H](C(=O)Nc2ccc(N3CCCCCC3)cc2)C1", "score": -1.3104442358016968, "best_so_far": 0.09763296693563461}
+{"call": 61471, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2948840856552124, "best_so_far": 0.09763296693563461}
+{"call": 61472, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -1.0311038494110107, "best_so_far": 0.09763296693563461}
+{"call": 61473, "smiles": "Oc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "score": -1.266957402229309, "best_so_far": 0.09763296693563461}
+{"call": 61474, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0804308652877808, "best_so_far": 0.09763296693563461}
+{"call": 61475, "smiles": "Cn1ncc2c1CN(C(=O)NCc1cccc(Br)c1)CC2", "score": -0.7665254473686218, "best_so_far": 0.09763296693563461}
+{"call": 61476, "smiles": "C[C@@H]1C[C@H](C)CN(C(=O)C(=O)NCc2ccccc2)C1", "score": -1.4772275686264038, "best_so_far": 0.09763296693563461}
+{"call": 61477, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.185196042060852, "best_so_far": 0.09763296693563461}
+{"call": 61478, "smiles": "Cc1cc(O)ccc1NC(=O)c1ccc(C2CCOCC2)cc1", "score": -1.181233286857605, "best_so_far": 0.09763296693563461}
+{"call": 61479, "smiles": "C[C@@H]1CN(C(=O)C(=O)NCc2ccc(Br)cc2)CCS1", "score": -1.0792709589004517, "best_so_far": 0.09763296693563461}
+{"call": 61480, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "score": -0.8899416327476501, "best_so_far": 0.09763296693563461}
+{"call": 61481, "smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2", "score": -1.084494948387146, "best_so_far": 0.09763296693563461}
+{"call": 61482, "smiles": "O=C(C[C@H]1C[C@H]1c1ccccc1)N1CC[NH+](C2CC2)CC1", "score": -1.3740651607513428, "best_so_far": 0.09763296693563461}
+{"call": 61483, "smiles": "O=C(NC1CCC(O)CC1)N[C@H]1CCC2(CCOCC2)C1", "score": -1.5705257654190063, "best_so_far": 0.09763296693563461}
+{"call": 61484, "smiles": "O=C(COc1ccccc1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.3717763423919678, "best_so_far": 0.09763296693563461}
+{"call": 61485, "smiles": "NS(=O)(=O)c1cccc(NCCOc2ccccc2)c1", "score": -1.599204659461975, "best_so_far": 0.09763296693563461}
+{"call": 61486, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(N2CCCC2=O)CC1", "score": -1.0598955154418945, "best_so_far": 0.09763296693563461}
+{"call": 61487, "smiles": "CC1CCC(C(=O)N2CCNCC2)CC1", "score": -1.6676033735275269, "best_so_far": 0.09763296693563461}
+{"call": 61488, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.1886143684387207, "best_so_far": 0.09763296693563461}
+{"call": 61489, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0620990991592407, "best_so_far": 0.09763296693563461}
+{"call": 61490, "smiles": "COc1ccc(NC(=O)CCCc2cc3ccccc3s2)cc1", "score": -1.2926515340805054, "best_so_far": 0.09763296693563461}
+{"call": 61491, "smiles": "O=C(Nc1ccc(F)cc1F)N1CCO[C@@H](c2ccccc2)C1", "score": -1.1146483421325684, "best_so_far": 0.09763296693563461}
+{"call": 61492, "smiles": "Cc1cc(NC(=O)C(=O)NC2CCCCC2)ccc1Br", "score": -1.191300392150879, "best_so_far": 0.09763296693563461}
+{"call": 61493, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cn1", "score": -1.249632477760315, "best_so_far": 0.09763296693563461}
+{"call": 61494, "smiles": "O=C(N[C@@H]1CCO[C@@H]1c1cccc(Cl)c1)[C@H]1CCC1(F)F", "score": -0.9106216430664062, "best_so_far": 0.09763296693563461}
+{"call": 61495, "smiles": "CC(C)(C)C(=O)NC1C(=O)N(c2cccc(F)c2)C1=O", "score": -1.0039677619934082, "best_so_far": 0.09763296693563461}
+{"call": 61496, "smiles": "Brc1ccc(-c2ccc(NCc3cccc(Br)c3)nn2)cc1", "score": -0.7747137546539307, "best_so_far": 0.09763296693563461}
+{"call": 61497, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1c1cccc(F)c1)c1ccccc1Br", "score": -0.7797788381576538, "best_so_far": 0.09763296693563461}
+{"call": 61498, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1cccc(Cl)c1", "score": -1.0670547485351562, "best_so_far": 0.09763296693563461}
+{"call": 61499, "smiles": "Cc1csc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)c1", "score": -0.9789289832115173, "best_so_far": 0.09763296693563461}
+{"call": 61500, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "score": -0.9342663288116455, "best_so_far": 0.09763296693563461}
+{"call": 61501, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)[C@H]1CCCC[NH2+]1", "score": -0.7154884934425354, "best_so_far": 0.09763296693563461}
+{"call": 61502, "smiles": "O=C(NCc1cc2cnccc2o1)c1ccc(F)c(Cl)c1", "score": -0.9245229363441467, "best_so_far": 0.09763296693563461}
+{"call": 61503, "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)c(F)c1", "score": -0.8521677255630493, "best_so_far": 0.09763296693563461}
+{"call": 61504, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "score": -1.0169029235839844, "best_so_far": 0.09763296693563461}
+{"call": 61505, "smiles": "Cc1ccc(C(=O)NCc2cc3cc(F)ccc3o2)cn1", "score": -1.071244239807129, "best_so_far": 0.09763296693563461}
+{"call": 61506, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1cccc(Cl)c1", "score": -1.2953343391418457, "best_so_far": 0.09763296693563461}
+{"call": 61507, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(C(=O)C(C)C)C2)cc1", "score": -1.2419506311416626, "best_so_far": 0.09763296693563461}
+{"call": 61508, "smiles": "Cc1ccc([C@H]2C[C@H](NC(=O)c3ccc(F)cc3)C2)cc1", "score": -1.302229881286621, "best_so_far": 0.09763296693563461}
+{"call": 61509, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.5223259925842285, "best_so_far": 0.09763296693563461}
+{"call": 61510, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.03622305393219, "best_so_far": 0.09763296693563461}
+{"call": 61511, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOC3=O)cc2)cc1", "score": -1.3271161317825317, "best_so_far": 0.09763296693563461}
+{"call": 61512, "smiles": "Cc1cc(C(=O)Nc2ccc(-c3nc(C)no3)cc2)on1", "score": -1.1303907632827759, "best_so_far": 0.09763296693563461}
+{"call": 61513, "smiles": "CC1(O)CN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.5505040884017944, "best_so_far": 0.09763296693563461}
+{"call": 61514, "smiles": "O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(F)nc1", "score": -0.773491382598877, "best_so_far": 0.09763296693563461}
+{"call": 61515, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.103479027748108, "best_so_far": 0.09763296693563461}
+{"call": 61516, "smiles": "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.2525602579116821, "best_so_far": 0.09763296693563461}
+{"call": 61517, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "score": -0.9631235003471375, "best_so_far": 0.09763296693563461}
+{"call": 61518, "smiles": "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.0815627574920654, "best_so_far": 0.09763296693563461}
+{"call": 61519, "smiles": "Clc1ccc([C@H]2C[C@@H]([NH2+]Cc3ccc(Br)cc3)CCO2)cc1", "score": -1.2482770681381226, "best_so_far": 0.09763296693563461}
+{"call": 61520, "smiles": "Nc1ccc(SCc2ccc(-c3ccc(N)cc3)cc2)cc1", "score": -1.169123649597168, "best_so_far": 0.09763296693563461}
+{"call": 61521, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2558406591415405, "best_so_far": 0.09763296693563461}
+{"call": 61522, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)N1CCCCCC1", "score": -1.1948037147521973, "best_so_far": 0.09763296693563461}
+{"call": 61523, "smiles": "O=C(N[C@H]1C[C@H](c2ccccc2)C1)[C@H]1CCC2(CCC2)C1", "score": -1.4827018976211548, "best_so_far": 0.09763296693563461}
+{"call": 61524, "smiles": "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1csnc1-c1ccccc1", "score": -0.909850537776947, "best_so_far": 0.09763296693563461}
+{"call": 61525, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1546310186386108, "best_so_far": 0.09763296693563461}
+{"call": 61526, "smiles": "Cc1cc(F)ccc1N1CCC(NC(=O)c2ccccc2)CC1", "score": -1.1452131271362305, "best_so_far": 0.09763296693563461}
+{"call": 61527, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9651187062263489, "best_so_far": 0.09763296693563461}
+{"call": 61528, "smiles": "Cc1ccc(CNC(=O)[C@@H]2CCS(=O)(=O)C2)c(Br)c1", "score": -1.257499098777771, "best_so_far": 0.09763296693563461}
+{"call": 61529, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)c1ccccc1", "score": -0.8911177515983582, "best_so_far": 0.09763296693563461}
+{"call": 61530, "smiles": "Cc1cc(NC(=O)c2ccc(C(N)=O)cc2)ccc1Cl", "score": -1.0447888374328613, "best_so_far": 0.09763296693563461}
+{"call": 61531, "smiles": "Cc1ccc(NC(=O)c2ccc(C(=O)[O-])cc2)cc1I", "score": -1.0404163599014282, "best_so_far": 0.09763296693563461}
+{"call": 61532, "smiles": "Cc1nc2c(s1)C[C@H](CNC(=O)c1ccc(Cl)cc1)CC2", "score": -0.7492396235466003, "best_so_far": 0.09763296693563461}
+{"call": 61533, "smiles": "C[C@H]1C[NH+](C)CC[C@@H]1NC(=O)c1ccc(C(F)(F)F)cc1", "score": -0.8543059229850769, "best_so_far": 0.09763296693563461}
+{"call": 61534, "smiles": "Fc1cccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)c1", "score": -0.9295778274536133, "best_so_far": 0.09763296693563461}
+{"call": 61535, "smiles": "Cn1c(NCc2cccc(Cl)c2)nnc1-c1ccc(F)cc1", "score": -0.730026125907898, "best_so_far": 0.09763296693563461}
+{"call": 61536, "smiles": "Clc1ccc(CNc2cc(-c3cccc(Br)c3)ncn2)cc1", "score": -0.8548928499221802, "best_so_far": 0.09763296693563461}
+{"call": 61537, "smiles": "Cc1ccc(NCc2ccccc2-c2cccc(F)c2)cc1", "score": -1.3608986139297485, "best_so_far": 0.09763296693563461}
+{"call": 61538, "smiles": "C[C@@H]1CCCCN1C(=O)NC1CCN(c2cccc(F)c2)CC1", "score": -0.9684683680534363, "best_so_far": 0.09763296693563461}
+{"call": 61539, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(O)c2)s1", "score": -1.2244538068771362, "best_so_far": 0.09763296693563461}
+{"call": 61540, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2cccc(F)c2)CC1", "score": -0.9866268634796143, "best_so_far": 0.09763296693563461}
+{"call": 61541, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1cccc(F)c1", "score": -0.9592006802558899, "best_so_far": 0.09763296693563461}
+{"call": 61542, "smiles": "Cc1ccc(C(=O)NCc2cc3ccccc3o2)cc1F", "score": -1.1353733539581299, "best_so_far": 0.09763296693563461}
+{"call": 61543, "smiles": "Cc1ccc(C(=O)NCc2cc3cnccc3o2)cc1Cl", "score": -0.9861660599708557, "best_so_far": 0.09763296693563461}
+{"call": 61544, "smiles": "O=C(NCc1ccc2scnc2c1)c1ccc(F)c(F)c1", "score": -0.8155531883239746, "best_so_far": 0.09763296693563461}
+{"call": 61545, "smiles": "Cc1cc(C(=O)NC[C@H]2C[C@@H]2C2CCOCC2)ccc1F", "score": -1.1072098016738892, "best_so_far": 0.09763296693563461}
+{"call": 61546, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1scnc1-c1ccccc1", "score": -0.9282433390617371, "best_so_far": 0.09763296693563461}
+{"call": 61547, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)C1CC2(CC2)C1", "score": -1.4410388469696045, "best_so_far": 0.09763296693563461}
+{"call": 61548, "smiles": "C[C@@H]1CN(C(=O)N[C@H]2CCC[NH+](C)C2)CCN1c1ccccc1", "score": -1.0991665124893188, "best_so_far": 0.09763296693563461}
+{"call": 61549, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)[C@@H]1CCC[C@@H]1c1ccccc1", "score": -1.0692082643508911, "best_so_far": 0.09763296693563461}
+{"call": 61550, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ncccc1F", "score": -0.9659665822982788, "best_so_far": 0.09763296693563461}
+{"call": 61551, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2cccc(F)c2)o1", "score": -1.041650414466858, "best_so_far": 0.09763296693563461}
+{"call": 61552, "smiles": "O=C(Nc1ncccc1O)C1CCN(c2cccc(Cl)c2)CC1", "score": -0.9784109592437744, "best_so_far": 0.09763296693563461}
+{"call": 61553, "smiles": "O=C(NC1CC(c2cccc(F)c2)C1)[C@H]1CCC[C@@H](O)C1", "score": -1.1726129055023193, "best_so_far": 0.09763296693563461}
+{"call": 61554, "smiles": "Cc1nc(CNC(=O)Cc2ccc(Cl)c(Br)c2)cs1", "score": -0.9398230910301208, "best_so_far": 0.09763296693563461}
+{"call": 61555, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1C[C@H]2CCCC[C@H]2C1", "score": -0.7512298822402954, "best_so_far": 0.09763296693563461}
+{"call": 61556, "smiles": "Cc1cc(C(=O)NCc2cc3ccccc3o2)ccc1Cl", "score": -1.0645740032196045, "best_so_far": 0.09763296693563461}
+{"call": 61557, "smiles": "Cc1cnc(CNC(=O)Cc2ccc(Cl)c(Br)c2)o1", "score": -1.057888150215149, "best_so_far": 0.09763296693563461}
+{"call": 61558, "smiles": "Cc1cccc(CNc2ccc(-c3ccc(F)cc3)cc2)c1", "score": -1.3042320013046265, "best_so_far": 0.09763296693563461}
+{"call": 61559, "smiles": "Cc1cccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)c1", "score": -0.996189534664154, "best_so_far": 0.09763296693563461}
+{"call": 61560, "smiles": "Oc1cccc(CNc2cc(-c3ccc(F)cc3)ncn2)c1", "score": -1.1142892837524414, "best_so_far": 0.09763296693563461}
+{"call": 61561, "smiles": "Clc1ccc(N2CCC(NCc3cccc(Cl)c3)CC2)cc1", "score": -0.9992886185646057, "best_so_far": 0.09763296693563461}
+{"call": 61562, "smiles": "Nc1ccc(C(=O)NC[C@@H]2CCOC3(CCCC3)C2)cc1", "score": -1.5345215797424316, "best_so_far": 0.09763296693563461}
+{"call": 61563, "smiles": "Cc1ccc(C(=O)NC[C@@H]2CCO[C@@]3(CC[NH2+]C3)C2)cc1", "score": -1.557706356048584, "best_so_far": 0.09763296693563461}
+{"call": 61564, "smiles": "O=C(NC[C@@H]1CCOC2(CCCC2)C1)c1ccc(O)cc1", "score": -1.570142149925232, "best_so_far": 0.09763296693563461}
+{"call": 61565, "smiles": "Cc1nc2c(s1)C[C@@H](CNC(=O)c1ccc(Cl)cc1)CC2", "score": -0.6553364992141724, "best_so_far": 0.09763296693563461}
+{"call": 61566, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.83601975440979, "best_so_far": 0.09763296693563461}
+{"call": 61567, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.7419471144676208, "best_so_far": 0.09763296693563461}
+{"call": 61568, "smiles": "Nc1cc(CNC(=O)N2CCc3cn[nH]c3C2)ccc1F", "score": -0.8180369138717651, "best_so_far": 0.09763296693563461}
+{"call": 61569, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1Cc2ccccc2C1", "score": -1.001987338066101, "best_so_far": 0.09763296693563461}
+{"call": 61570, "smiles": "O=C(NCc1cc2ccccc2s1)c1ccc(Cl)c(F)c1", "score": -0.8200578093528748, "best_so_far": 0.09763296693563461}
+{"call": 61571, "smiles": "Cc1ccc(C(=O)NCc2ccc3[nH+]ccn3c2)cc1C", "score": -1.1633883714675903, "best_so_far": 0.09763296693563461}
+{"call": 61572, "smiles": "Cc1ccc(C(=O)NCc2ccc3[nH]ccc3c2)cc1O", "score": -1.1576688289642334, "best_so_far": 0.09763296693563461}
+{"call": 61573, "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccc(F)c(F)c1", "score": -0.9267245531082153, "best_so_far": 0.09763296693563461}
+{"call": 61574, "smiles": "O=C(NC1CC[S+]([O-])CC1)c1ccc(C(F)(F)F)cc1", "score": -1.1635000705718994, "best_so_far": 0.09763296693563461}
+{"call": 61575, "smiles": "C[NH+]1CCCC[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1", "score": -1.0530767440795898, "best_so_far": 0.09763296693563461}
+{"call": 61576, "smiles": "CC1(C)CC(NC(=O)c2ccc(C(F)(F)F)cc2)C1", "score": -1.1178741455078125, "best_so_far": 0.09763296693563461}
+{"call": 61577, "smiles": "O=C(NC1CC(F)(F)C1)c1ccc(C(F)(F)F)cc1", "score": -1.0257436037063599, "best_so_far": 0.09763296693563461}
+{"call": 61578, "smiles": "Cc1cccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)c1", "score": -1.3612555265426636, "best_so_far": 0.09763296693563461}
+{"call": 61579, "smiles": "Cc1ccc(CNc2ccc(-c3cccc(Cl)c3)cn2)cc1", "score": -1.116504430770874, "best_so_far": 0.09763296693563461}
+{"call": 61580, "smiles": "Fc1cccc(-c2ccc(NCc3ccc(Br)cc3)nc2)c1", "score": -1.0255498886108398, "best_so_far": 0.09763296693563461}
+{"call": 61581, "smiles": "Cc1cccc(-n2ncc(NCc3ccc(F)cc3)c2C)c1", "score": -1.0643075704574585, "best_so_far": 0.09763296693563461}
+{"call": 61582, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9651065468788147, "best_so_far": 0.09763296693563461}
+{"call": 61583, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2F)CC1)c1ccccn1", "score": -0.7858330607414246, "best_so_far": 0.09763296693563461}
+{"call": 61584, "smiles": "Cc1cc(Cl)ccc1N1CCC(NC(=O)c2ccccc2)CC1", "score": -0.9823525547981262, "best_so_far": 0.09763296693563461}
+{"call": 61585, "smiles": "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "score": -0.9765640497207642, "best_so_far": 0.09763296693563461}
+{"call": 61586, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1nc[nH]c1-c1ccccc1", "score": -1.0058478116989136, "best_so_far": 0.09763296693563461}
+{"call": 61587, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1conc1-c1ccccc1", "score": -1.0679107904434204, "best_so_far": 0.09763296693563461}
+{"call": 61588, "smiles": "O=C(Nc1snnc1-c1ccccc1)[C@H]1CC[NH+]2CCC[C@H]2C1", "score": -0.7532623410224915, "best_so_far": 0.09763296693563461}
+{"call": 61589, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1ncoc1-c1ccccc1", "score": -1.1435681581497192, "best_so_far": 0.09763296693563461}
+{"call": 61590, "smiles": "Cc1nc2c(s1)C[C@@H](CNC(=O)c1ccc(Cl)cc1)CC2", "score": -0.6547953486442566, "best_so_far": 0.09763296693563461}
+{"call": 61591, "smiles": "Cc1nc2c(s1)C[C@@H](CNC(=O)c1ccc(Cl)cc1)CC2", "score": -0.6574628353118896, "best_so_far": 0.09763296693563461}
+{"call": 61592, "smiles": "Cc1nc2c(s1)C[C@@H](CNC(=O)c1ccc(Cl)cc1)CC2", "score": -0.6255932450294495, "best_so_far": 0.09763296693563461}
+{"call": 61593, "smiles": "Cc1nc2c(s1)C[C@@H](CNC(=O)c1ccc(Cl)cc1)CC2", "score": -0.6477406620979309, "best_so_far": 0.09763296693563461}
+{"call": 61594, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.7399710416793823, "best_so_far": 0.09763296693563461}
+{"call": 61595, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.7419482469558716, "best_so_far": 0.09763296693563461}
+{"call": 61596, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.7479504942893982, "best_so_far": 0.09763296693563461}
+{"call": 61597, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)N1CCc2sccc2C1", "score": -0.749415934085846, "best_so_far": 0.09763296693563461}
+{"call": 61598, "smiles": "O=C(Nc1snnc1-c1ccccc1)[C@H]1CC[NH+]2CCC[C@H]2C1", "score": -0.7728933691978455, "best_so_far": 0.09763296693563461}
+{"call": 61599, "smiles": "O=C(Nc1snnc1-c1ccccc1)[C@H]1CC[NH+]2CCC[C@H]2C1", "score": -0.8026551604270935, "best_so_far": 0.09763296693563461}
+{"call": 61600, "smiles": "O=C(Nc1snnc1-c1ccccc1)[C@H]1CC[NH+]2CCC[C@H]2C1", "score": -0.8003004789352417, "best_so_far": 0.09763296693563461}
+{"call": 61601, "smiles": "O=C(Nc1snnc1-c1ccccc1)[C@H]1CC[NH+]2CCC[C@H]2C1", "score": -0.7949454188346863, "best_so_far": 0.09763296693563461}
+{"call": 61602, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2F)CC1)c1ccccn1", "score": -0.8817393779754639, "best_so_far": 0.09763296693563461}
+{"call": 61603, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2F)CC1)c1ccccn1", "score": -0.8701537251472473, "best_so_far": 0.09763296693563461}
+{"call": 61604, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2F)CC1)c1ccccn1", "score": -0.7658352255821228, "best_so_far": 0.09763296693563461}
+{"call": 61605, "smiles": "O=C(NC1CCN(c2ccc(Br)cc2F)CC1)c1ccccn1", "score": -0.7722466588020325, "best_so_far": 0.09763296693563461}
+{"call": 61606, "smiles": "Nc1cc(CNC(=O)N2CCc3cn[nH]c3C2)ccc1F", "score": -0.8203420042991638, "best_so_far": 0.09763296693563461}
+{"call": 61607, "smiles": "Nc1cc(CNC(=O)N2CCc3cn[nH]c3C2)ccc1F", "score": -0.9230028390884399, "best_so_far": 0.09763296693563461}
+{"call": 61608, "smiles": "Nc1cc(CNC(=O)N2CCc3cn[nH]c3C2)ccc1F", "score": -0.9131378531455994, "best_so_far": 0.09763296693563461}
+{"call": 61609, "smiles": "Nc1cc(CNC(=O)N2CCc3cn[nH]c3C2)ccc1F", "score": -0.8190376162528992, "best_so_far": 0.09763296693563461}
+{"call": 61610, "smiles": "O=C(NCc1cc2ccccc2s1)c1ccc(Cl)c(F)c1", "score": -0.8011387586593628, "best_so_far": 0.09763296693563461}
+{"call": 61611, "smiles": "O=C(NCc1cc2ccccc2s1)c1ccc(Cl)c(F)c1", "score": -0.784371554851532, "best_so_far": 0.09763296693563461}
+{"call": 61612, "smiles": "O=C(NCc1cc2ccccc2s1)c1ccc(Cl)c(F)c1", "score": -0.8200501799583435, "best_so_far": 0.09763296693563461}
+{"call": 61613, "smiles": "O=C(NCc1cc2ccccc2s1)c1ccc(Cl)c(F)c1", "score": -0.9081247448921204, "best_so_far": 0.09763296693563461}
+{"call": 61614, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8336971402168274, "best_so_far": 0.09763296693563461}
+{"call": 61615, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8347159028053284, "best_so_far": 0.09763296693563461}
+{"call": 61616, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8370109796524048, "best_so_far": 0.09763296693563461}
+{"call": 61617, "smiles": "O=C(NCc1ccc(Cl)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.7688120007514954, "best_so_far": 0.09763296693563461}
+{"call": 61618, "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccc(F)c(F)c1", "score": -0.9277999401092529, "best_so_far": 0.09763296693563461}
+{"call": 61619, "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccc(F)c(F)c1", "score": -0.8333417773246765, "best_so_far": 0.09763296693563461}
+{"call": 61620, "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccc(F)c(F)c1", "score": -0.8316592574119568, "best_so_far": 0.09763296693563461}
+{"call": 61621, "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccc(F)c(F)c1", "score": -0.832726001739502, "best_so_far": 0.09763296693563461}
+{"call": 61622, "smiles": "C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(O)cc1", "score": -1.492295742034912, "best_so_far": 0.09763296693563461}
+{"call": 61623, "smiles": "O=C(Nc1cc2ccccc2o1)c1ccc(C2CCCC2)cc1", "score": -1.2007399797439575, "best_so_far": 0.09763296693563461}
+{"call": 61624, "smiles": "O=C(CNC(=O)c1cccc(F)c1)c1ccc(Cl)cc1", "score": -1.2218372821807861, "best_so_far": 0.09763296693563461}
+{"call": 61625, "smiles": "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.1128504276275635, "best_so_far": 0.09763296693563461}
+{"call": 61626, "smiles": "Cc1ccccc1N1CCC(NC(=O)N2CC[NH+](C)CC2)CC1", "score": -1.063506841659546, "best_so_far": 0.09763296693563461}
+{"call": 61627, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F", "score": -1.1466230154037476, "best_so_far": 0.09763296693563461}
+{"call": 61628, "smiles": "Cc1ccc(C(=O)Nc2cn(C)nc2C2CCCCC2)s1", "score": -0.9362114667892456, "best_so_far": 0.09763296693563461}
+{"call": 61629, "smiles": "O=C(NC[C@@H]1CCCCO1)Nc1ccc(F)nc1", "score": -1.6160719394683838, "best_so_far": 0.09763296693563461}
+{"call": 61630, "smiles": "Cc1ccc(CCC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1", "score": -1.4961838722229004, "best_so_far": 0.09763296693563461}
+{"call": 61631, "smiles": "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.143390417098999, "best_so_far": 0.09763296693563461}
+{"call": 61632, "smiles": "C[NH+]1CCC[C@H](CNC(=O)c2ccc3c(c2)CCCN3)C1", "score": -1.1619058847427368, "best_so_far": 0.09763296693563461}
+{"call": 61633, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOC3=O)cc2)cc1", "score": -1.4305438995361328, "best_so_far": 0.09763296693563461}
+{"call": 61634, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "score": -1.1060073375701904, "best_so_far": 0.09763296693563461}
+{"call": 61635, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.291100025177002, "best_so_far": 0.09763296693563461}
+{"call": 61636, "smiles": "O=C(c1ccc(F)cc1F)N1CCC(OC2CCCCC2)CC1", "score": -0.9276673793792725, "best_so_far": 0.09763296693563461}
+{"call": 61637, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2cc(Br)co2)CC1", "score": -1.1274163722991943, "best_so_far": 0.09763296693563461}
+{"call": 61638, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(O)c1", "score": -1.212920069694519, "best_so_far": 0.09763296693563461}
+{"call": 61639, "smiles": "CC(C)[C@H]1CCCN(C(=O)N[C@@H]2COC3(CCCC3)C2)C1", "score": -1.424898386001587, "best_so_far": 0.09763296693563461}
+{"call": 61640, "smiles": "Clc1ccc(OCC2CCOC(c3ccc(Cl)cc3)C2)cc1", "score": -1.2164204120635986, "best_so_far": 0.09763296693563461}
+{"call": 61641, "smiles": "C[C@@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(Cl)cc1", "score": -0.9750136733055115, "best_so_far": 0.09763296693563461}
+{"call": 61642, "smiles": "O=C(Nc1cc(I)ccc1O)c1ccc(-c2ccccc2)cc1", "score": -0.9948180317878723, "best_so_far": 0.09763296693563461}
+{"call": 61643, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@H]2c2cccc(Br)c2)C1", "score": -1.0938063859939575, "best_so_far": 0.09763296693563461}
+{"call": 61644, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc([O-])cc2)CC1", "score": -1.1281838417053223, "best_so_far": 0.09763296693563461}
+{"call": 61645, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.1389892101287842, "best_so_far": 0.09763296693563461}
+{"call": 61646, "smiles": "CC(C)Cc1ccccc1NC(=O)c1cnc2ccccc2c1", "score": -1.012647271156311, "best_so_far": 0.09763296693563461}
+{"call": 61647, "smiles": "COc1ccc(CNC(=O)c2ccc(C)s2)cc1", "score": -1.5764822959899902, "best_so_far": 0.09763296693563461}
+{"call": 61648, "smiles": "C[C@H](Cc1ccc(I)cc1)Nc1ccc(-n2cccn2)cc1", "score": -1.1604441404342651, "best_so_far": 0.09763296693563461}
+{"call": 61649, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "score": -1.12315034866333, "best_so_far": 0.09763296693563461}
+{"call": 61650, "smiles": "Cc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1", "score": -1.4743726253509521, "best_so_far": 0.09763296693563461}
+{"call": 61651, "smiles": "Cc1cccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0107624530792236, "best_so_far": 0.09763296693563461}
+{"call": 61652, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2cccc(Br)c2)s1", "score": -0.6664136052131653, "best_so_far": 0.09763296693563461}
+{"call": 61653, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(F)c3)C2)nn1", "score": -0.9408906102180481, "best_so_far": 0.09763296693563461}
+{"call": 61654, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)cc1", "score": -1.224694013595581, "best_so_far": 0.09763296693563461}
+{"call": 61655, "smiles": "O=C1C[C@H]([NH2+]Cc2cccc(F)c2)CN1c1ccccc1", "score": -1.4070119857788086, "best_so_far": 0.09763296693563461}
+{"call": 61656, "smiles": "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.8737749457359314, "best_so_far": 0.09763296693563461}
+{"call": 61657, "smiles": "O=C(N[C@H]1CCO[C@@H](c2cccc(Cl)c2)C1)c1ccccc1Cl", "score": -0.9396232962608337, "best_so_far": 0.09763296693563461}
+{"call": 61658, "smiles": "Cc1ccc(O)c(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "score": -1.1195106506347656, "best_so_far": 0.09763296693563461}
+{"call": 61659, "smiles": "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "score": -0.9402557611465454, "best_so_far": 0.09763296693563461}
+{"call": 61660, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Br)cc2)C1=O)C1CCCCC1", "score": -0.9521253108978271, "best_so_far": 0.09763296693563461}
+{"call": 61661, "smiles": "Cc1cc(O)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "score": -1.071700930595398, "best_so_far": 0.09763296693563461}
+{"call": 61662, "smiles": "O=C(Nc1ccc2nc(C3CCOCC3)[nH]c2c1)c1cccs1", "score": -0.9823988080024719, "best_so_far": 0.09763296693563461}
+{"call": 61663, "smiles": "Cc1ncc(C(=O)Nc2sc(C)nc2C2CCOCC2)s1", "score": -0.6887110471725464, "best_so_far": 0.09763296693563461}
+{"call": 61664, "smiles": "O=C(Nc1ccn(C2CCOCC2)n1)c1noc2ccccc12", "score": -1.0903308391571045, "best_so_far": 0.09763296693563461}
+{"call": 61665, "smiles": "O=C(Nc1ccc2nc(C3CCOCC3)[nH]c2c1)c1ccco1", "score": -1.2139289379119873, "best_so_far": 0.09763296693563461}
+{"call": 61666, "smiles": "O=C(c1cccc(Cl)c1)N1CCCCC1CCc1ccccc1", "score": -1.171440839767456, "best_so_far": 0.09763296693563461}
+{"call": 61667, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)n1", "score": -0.9812207818031311, "best_so_far": 0.09763296693563461}
+{"call": 61668, "smiles": "Cc1cccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c1N", "score": -1.0799059867858887, "best_so_far": 0.09763296693563461}
+{"call": 61669, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1678333282470703, "best_so_far": 0.09763296693563461}
+{"call": 61670, "smiles": "O=C(NCc1ccc2nc(O)[nH]c2c1)c1ccc(Cl)cc1", "score": -1.1050478219985962, "best_so_far": 0.09763296693563461}
+{"call": 61671, "smiles": "Clc1ccc(N2CCC(NCc3ccc(Br)cc3)CC2)cc1", "score": -0.9871962666511536, "best_so_far": 0.09763296693563461}
+{"call": 61672, "smiles": "Cc1nc(-c2ccc(NC(=O)c3ccn(C)c3)cc2)no1", "score": -1.2163288593292236, "best_so_far": 0.09763296693563461}
+{"call": 61673, "smiles": "C[NH+]1CCN(C(=O)Nc2cccc(-c3ccccc3F)c2)CC1", "score": -1.167219638824463, "best_so_far": 0.09763296693563461}
+{"call": 61674, "smiles": "Cc1cccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)c1", "score": -1.364418387413025, "best_so_far": 0.09763296693563461}
+{"call": 61675, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8254906535148621, "best_so_far": 0.09763296693563461}
+{"call": 61676, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ccc(Cl)cc4c3)CC2)cc1", "score": -0.5941383838653564, "best_so_far": 0.09763296693563461}
+{"call": 61677, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.926173746585846, "best_so_far": 0.09763296693563461}
+{"call": 61678, "smiles": "Cc1ncccc1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1", "score": -0.8927459716796875, "best_so_far": 0.09763296693563461}
+{"call": 61679, "smiles": "CSc1ccc(C(=O)N2CCN(c3cccc(C)c3)CC2)cc1", "score": -1.0093424320220947, "best_so_far": 0.09763296693563461}
+{"call": 61680, "smiles": "COc1ccc(NC(=O)N2CCOCC3(CCCCC3)C2)cc1", "score": -1.5206860303878784, "best_so_far": 0.09763296693563461}
+{"call": 61681, "smiles": "C[C@@H]1CCN(C(=O)c2ccc(C(=O)N3CCCCC3)cc2)C1", "score": -1.180151104927063, "best_so_far": 0.09763296693563461}
+{"call": 61682, "smiles": "CC1CCN(c2ccccc2C(=O)NCC(C)(C)O)CC1", "score": -1.3533810377120972, "best_so_far": 0.09763296693563461}
+{"call": 61683, "smiles": "CC(C)c1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1F", "score": -0.6250831484794617, "best_so_far": 0.09763296693563461}
+{"call": 61684, "smiles": "CCn1nccc1C(=O)NCCCc1ccccc1Br", "score": -1.2261751890182495, "best_so_far": 0.09763296693563461}
+{"call": 61685, "smiles": "Cc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCOCC2)CC1", "score": -1.0383026599884033, "best_so_far": 0.09763296693563461}
+{"call": 61686, "smiles": "Nc1ncccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9361497759819031, "best_so_far": 0.09763296693563461}
+{"call": 61687, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.44946417212486267, "best_so_far": 0.09763296693563461}
+{"call": 61688, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9475831389427185, "best_so_far": 0.09763296693563461}
+{"call": 61689, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8256165385246277, "best_so_far": 0.09763296693563461}
+{"call": 61690, "smiles": "CC(=O)c1cc(C)ccc1NC(=O)c1ccc(Cl)nc1", "score": -1.0371947288513184, "best_so_far": 0.09763296693563461}
+{"call": 61691, "smiles": "CC(C)c1cc(Br)ccc1NC(=O)c1ccc(F)cc1Cl", "score": -0.5302403569221497, "best_so_far": 0.09763296693563461}
+{"call": 61692, "smiles": "CC(=O)c1ccc(Br)cc1C(=O)Nc1ccc(F)cc1", "score": -0.9797616004943848, "best_so_far": 0.09763296693563461}
+{"call": 61693, "smiles": "CC(=O)c1ccc(C)cc1NC(=O)c1ccc(O)cn1", "score": -1.1572985649108887, "best_so_far": 0.09763296693563461}
+{"call": 61694, "smiles": "Cc1ccc(C(=O)Nc2sc(C)nc2C2CCOCC2)s1", "score": -0.9228425621986389, "best_so_far": 0.09763296693563461}
+{"call": 61695, "smiles": "O=C(Nc1ccc2oc(C3CCOCC3)nc2c1)c1cccs1", "score": -1.1017452478408813, "best_so_far": 0.09763296693563461}
+{"call": 61696, "smiles": "Cc1nc(C2CCOCC2)c(C(=O)Nc2cnn(C)c2)s1", "score": -0.9175060391426086, "best_so_far": 0.09763296693563461}
+{"call": 61697, "smiles": "Cc1nc(C2CCOCC2)c(C(=O)Nc2ccn(C)n2)s1", "score": -0.8968945741653442, "best_so_far": 0.09763296693563461}
+{"call": 61698, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9178073406219482, "best_so_far": 0.09763296693563461}
+{"call": 61699, "smiles": "O=C(Nc1cccc([O-])c1)C1(c2ccc(Cl)cc2)CCC1", "score": -1.2506836652755737, "best_so_far": 0.09763296693563461}
+{"call": 61700, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0297259092330933, "best_so_far": 0.09763296693563461}
+{"call": 61701, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.98704594373703, "best_so_far": 0.09763296693563461}
+{"call": 61702, "smiles": "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@@H]2c2cccc(O)c2)C1", "score": -1.3480924367904663, "best_so_far": 0.09763296693563461}
+{"call": 61703, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9882137179374695, "best_so_far": 0.09763296693563461}
+{"call": 61704, "smiles": "O=C(NCCc1cccc(Br)c1)N1CCC2(CCCC2)C1", "score": -1.4378454685211182, "best_so_far": 0.09763296693563461}
+{"call": 61705, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(F)c2)CC1", "score": -0.9130822420120239, "best_so_far": 0.09763296693563461}
+{"call": 61706, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.0965912342071533, "best_so_far": 0.09763296693563461}
+{"call": 61707, "smiles": "O=C(Nc1ccc(-c2ccccc2F)cc1)c1ccc(O)cc1", "score": -1.2471325397491455, "best_so_far": 0.09763296693563461}
+{"call": 61708, "smiles": "Nc1ccccc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9968394041061401, "best_so_far": 0.09763296693563461}
+{"call": 61709, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "score": -1.2390512228012085, "best_so_far": 0.09763296693563461}
+{"call": 61710, "smiles": "O=C(NC1(c2ccc(Br)cc2)CCC1)c1ccc(O)nc1", "score": -1.1260582208633423, "best_so_far": 0.09763296693563461}
+{"call": 61711, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "score": -1.2203419208526611, "best_so_far": 0.09763296693563461}
+{"call": 61712, "smiles": "Cc1ccc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)o1", "score": -1.2249112129211426, "best_so_far": 0.09763296693563461}
+{"call": 61713, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.1905004978179932, "best_so_far": 0.09763296693563461}
+{"call": 61714, "smiles": "Nc1cccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)c1", "score": -1.2966313362121582, "best_so_far": 0.09763296693563461}
+{"call": 61715, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1F", "score": -0.8953161239624023, "best_so_far": 0.09763296693563461}
+{"call": 61716, "smiles": "O=C(N[C@H]1CCO[C@H](c2cccc(F)c2)C1)c1ccccc1O", "score": -1.2972148656845093, "best_so_far": 0.09763296693563461}
+{"call": 61717, "smiles": "C[C@@H]1C[NH2+]CCN1C(=O)Nc1cccc(-c2cccc(F)c2)c1", "score": -1.0086734294891357, "best_so_far": 0.09763296693563461}
+{"call": 61718, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8217089772224426, "best_so_far": 0.09763296693563461}
+{"call": 61719, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5317720174789429, "best_so_far": 0.09763296693563461}
+{"call": 61720, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6245620250701904, "best_so_far": 0.09763296693563461}
+{"call": 61721, "smiles": "O=C(c1ccc2ccc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6001690030097961, "best_so_far": 0.09763296693563461}
+{"call": 61722, "smiles": "Cc1ccc(NC(=O)c2ccc(Cl)cc2F)c(C(C)C)c1", "score": -0.6691201329231262, "best_so_far": 0.09763296693563461}
+{"call": 61723, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(Br)cc1C(C)C", "score": -0.5956656336784363, "best_so_far": 0.09763296693563461}
+{"call": 61724, "smiles": "CC(C)c1cc(Br)ccc1NC(=O)c1cc(F)ccc1F", "score": -0.6016284823417664, "best_so_far": 0.09763296693563461}
+{"call": 61725, "smiles": "CC(C)c1cc(F)ccc1NC(=O)c1cc(Cl)ccc1Cl", "score": -0.527249276638031, "best_so_far": 0.09763296693563461}
+{"call": 61726, "smiles": "Nc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.845957338809967, "best_so_far": 0.09763296693563461}
+{"call": 61727, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.8596993684768677, "best_so_far": 0.09763296693563461}
+{"call": 61728, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.45006051659584045, "best_so_far": 0.09763296693563461}
+{"call": 61729, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.509443998336792, "best_so_far": 0.09763296693563461}
+{"call": 61730, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1O", "score": -1.0024348497390747, "best_so_far": 0.09763296693563461}
+{"call": 61731, "smiles": "O=C(N[C@H]1CCO[C@H](c2cccc(F)c2)C1)c1ccccc1O", "score": -1.1706278324127197, "best_so_far": 0.09763296693563461}
+{"call": 61732, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2cccc(Cl)c2)C1", "score": -1.187288522720337, "best_so_far": 0.09763296693563461}
+{"call": 61733, "smiles": "O=C(Nc1ccc(-c2cccc(Cl)c2)cc1)c1ccccc1Cl", "score": -0.9172358512878418, "best_so_far": 0.09763296693563461}
+{"call": 61734, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CC[NH2+]CC2)s1", "score": -0.4691675007343292, "best_so_far": 0.09763296693563461}
+{"call": 61735, "smiles": "Cc1nc(C2CCCCC2)c(C(=O)Nc2cnn(C)c2)s1", "score": -0.8102914094924927, "best_so_far": 0.09763296693563461}
+{"call": 61736, "smiles": "Cc1nc(C2CCOCC2)c(C(=O)Nc2cnn(C)c2)s1", "score": -0.9131655693054199, "best_so_far": 0.09763296693563461}
+{"call": 61737, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CCOCC2)s1", "score": -0.6172426342964172, "best_so_far": 0.09763296693563461}
+{"call": 61738, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -1.0502779483795166, "best_so_far": 0.09763296693563461}
+{"call": 61739, "smiles": "Cc1cnccc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9073231220245361, "best_so_far": 0.09763296693563461}
+{"call": 61740, "smiles": "Cc1cnccc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "score": -0.9073081612586975, "best_so_far": 0.09763296693563461}
+{"call": 61741, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2cccc(Br)c2)CC1", "score": -0.9592377543449402, "best_so_far": 0.09763296693563461}
+{"call": 61742, "smiles": "Cc1nc(C2CC[NH2+]CC2)c(C(=O)N[C@H]2CC[NH+](C)C2)s1", "score": -0.8307334184646606, "best_so_far": 0.09763296693563461}
+{"call": 61743, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CCCCC2)s1", "score": -0.509329617023468, "best_so_far": 0.09763296693563461}
+{"call": 61744, "smiles": "Cc1nc(C2CCOCC2)c(C(=O)N[C@H]2CC[C@H](C)C2)s1", "score": -0.997771143913269, "best_so_far": 0.09763296693563461}
+{"call": 61745, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CCCCC2)s1", "score": -0.5156227946281433, "best_so_far": 0.09763296693563461}
+{"call": 61746, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1053462028503418, "best_so_far": 0.09763296693563461}
+{"call": 61747, "smiles": "O=C(c1ccc(F)cc1)N1CCC(Oc2ccccc2I)CC1", "score": -0.9564620852470398, "best_so_far": 0.09763296693563461}
+{"call": 61748, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.224649429321289, "best_so_far": 0.09763296693563461}
+{"call": 61749, "smiles": "O=C(c1ccccc1Br)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0465188026428223, "best_so_far": 0.09763296693563461}
+{"call": 61750, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.44878286123275757, "best_so_far": 0.09763296693563461}
+{"call": 61751, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.45892176032066345, "best_so_far": 0.09763296693563461}
+{"call": 61752, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.45559045672416687, "best_so_far": 0.09763296693563461}
+{"call": 61753, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "score": -0.5427249073982239, "best_so_far": 0.09763296693563461}
+{"call": 61754, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CC[NH2+]CC2)s1", "score": -0.4693010747432709, "best_so_far": 0.09763296693563461}
+{"call": 61755, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CC[NH2+]CC2)s1", "score": -0.4975997507572174, "best_so_far": 0.09763296693563461}
+{"call": 61756, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CC[NH2+]CC2)s1", "score": -0.49207690358161926, "best_so_far": 0.09763296693563461}
+{"call": 61757, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CC[NH2+]CC2)s1", "score": -0.49564361572265625, "best_so_far": 0.09763296693563461}
+{"call": 61758, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CCCCC2)s1", "score": -0.5156119465827942, "best_so_far": 0.09763296693563461}
+{"call": 61759, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CCCCC2)s1", "score": -0.5217231512069702, "best_so_far": 0.09763296693563461}
+{"call": 61760, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CCCCC2)s1", "score": -0.5123915076255798, "best_so_far": 0.09763296693563461}
+{"call": 61761, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CCCCC2)s1", "score": -0.5015043020248413, "best_so_far": 0.09763296693563461}
+{"call": 61762, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6029360890388489, "best_so_far": 0.09763296693563461}
+{"call": 61763, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5148639678955078, "best_so_far": 0.09763296693563461}
+{"call": 61764, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.5181297659873962, "best_so_far": 0.09763296693563461}
+{"call": 61765, "smiles": "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.516140341758728, "best_so_far": 0.09763296693563461}
+{"call": 61766, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CCCCC2)s1", "score": -0.47868236899375916, "best_so_far": 0.09763296693563461}
+{"call": 61767, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CCCCC2)s1", "score": -0.5093189477920532, "best_so_far": 0.09763296693563461}
+{"call": 61768, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CCCCC2)s1", "score": -0.5160378813743591, "best_so_far": 0.09763296693563461}
+{"call": 61769, "smiles": "Cc1nnc(NC(=O)c2sc(C)nc2C2CCCCC2)s1", "score": -0.5152233839035034, "best_so_far": 0.09763296693563461}
+{"call": 61770, "smiles": "CC(C)c1cc(F)ccc1NC(=O)c1cc(Cl)ccc1Cl", "score": -0.5559931993484497, "best_so_far": 0.09763296693563461}
+{"call": 61771, "smiles": "CC(C)c1cc(F)ccc1NC(=O)c1cc(Cl)ccc1Cl", "score": -0.554912269115448, "best_so_far": 0.09763296693563461}
+{"call": 61772, "smiles": "CC(C)c1cc(F)ccc1NC(=O)c1cc(Cl)ccc1Cl", "score": -0.5573053956031799, "best_so_far": 0.09763296693563461}
+{"call": 61773, "smiles": "CC(C)c1cc(F)ccc1NC(=O)c1cc(Cl)ccc1Cl", "score": -0.5573185086250305, "best_so_far": 0.09763296693563461}
+{"call": 61774, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6245689988136292, "best_so_far": 0.09763296693563461}
+{"call": 61775, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.6228079795837402, "best_so_far": 0.09763296693563461}
+{"call": 61776, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5290716886520386, "best_so_far": 0.09763296693563461}
+{"call": 61777, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.533177375793457, "best_so_far": 0.09763296693563461}
+{"call": 61778, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(Br)cc1C(C)C", "score": -0.5984660983085632, "best_so_far": 0.09763296693563461}
+{"call": 61779, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(Br)cc1C(C)C", "score": -0.5946975946426392, "best_so_far": 0.09763296693563461}
+{"call": 61780, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(Br)cc1C(C)C", "score": -0.566937267780304, "best_so_far": 0.09763296693563461}
+{"call": 61781, "smiles": "Cc1cc(Cl)ccc1C(=O)Nc1ccc(Br)cc1C(C)C", "score": -0.691383957862854, "best_so_far": 0.09763296693563461}
+{"call": 61782, "smiles": "CN1CCN(c2ccc(C(=O)N(C)CC(C)(C)C)cc2)CC1", "score": -1.0813333988189697, "best_so_far": 0.09763296693563461}
+{"call": 61783, "smiles": "O=C(NCC(O)=NNC(=O)C1CCCCC1)c1ccccc1", "score": -1.524522304534912, "best_so_far": 0.09763296693563461}
+{"call": 61784, "smiles": "Cc1ccc(C[NH+]2CCN(C(=O)c3cc(C)on3)CC2)cc1", "score": -1.2323919534683228, "best_so_far": 0.09763296693563461}
+{"call": 61785, "smiles": "c1ccc(COc2ccc3c(c2)CC(c2ccccc2)O3)cc1", "score": -1.46812105178833, "best_so_far": 0.09763296693563461}
+{"call": 61786, "smiles": "C[NH+]1CCC[C@@H](C(=O)Nc2nnc(-c3ccc(I)cc3)s2)C1", "score": -0.6002475619316101, "best_so_far": 0.09763296693563461}
+{"call": 61787, "smiles": "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.2351818084716797, "best_so_far": 0.09763296693563461}
+{"call": 61788, "smiles": "Nc1ccc(OCCC(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.3580706119537354, "best_so_far": 0.09763296693563461}
+{"call": 61789, "smiles": "Cc1nnc(NC(=O)Cc2ccc(C(F)(F)F)cc2)s1", "score": -0.8857935667037964, "best_so_far": 0.09763296693563461}
+{"call": 61790, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)cc2)cc1", "score": -1.4926307201385498, "best_so_far": 0.09763296693563461}
+{"call": 61791, "smiles": "O=C(Nc1ccc(Cl)cc1)c1ccn(-c2ccc(F)cc2)n1", "score": -0.9678915739059448, "best_so_far": 0.09763296693563461}
+{"call": 61792, "smiles": "Cc1cc(C(=O)N[C@@H]2CCC[C@@H](c3ccc(F)cc3)C2)n[nH]1", "score": -0.9567599296569824, "best_so_far": 0.09763296693563461}
+{"call": 61793, "smiles": "C[C@@H]1CCC[C@@H](NC(=O)Nc2ccc3[nH]c(=O)oc3c2)C1", "score": -1.1629880666732788, "best_so_far": 0.09763296693563461}
+{"call": 61794, "smiles": "O=C(CC1CCOCC1)N1CCN(C(=O)c2ccccc2)CC1", "score": -1.4574171304702759, "best_so_far": 0.09763296693563461}
+{"call": 61795, "smiles": "Cc1nnc(-c2ccc(NC(=O)c3ccc(N)cc3)cc2)o1", "score": -1.1078041791915894, "best_so_far": 0.09763296693563461}
+{"call": 61796, "smiles": "COC(=O)CC1CCN(C(=O)Nc2ccccc2)CC1", "score": -1.5931791067123413, "best_so_far": 0.09763296693563461}
+{"call": 61797, "smiles": "c1cc(N2CCOCC2)ccc1C[NH+]1CCN(C2CCCCC2)CC1", "score": -1.4425289630889893, "best_so_far": 0.09763296693563461}
+{"call": 61798, "smiles": "C[NH+]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(Br)cc2F)C1", "score": -0.8729520440101624, "best_so_far": 0.09763296693563461}
+{"call": 61799, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3csc(C)[nH+]3)CC2)cc1", "score": -1.1353662014007568, "best_so_far": 0.09763296693563461}
+{"call": 61800, "smiles": "O=C(c1c[nH]nc1-c1ccccc1)N1CCCC1c1ccccc1", "score": -1.0327012538909912, "best_so_far": 0.09763296693563461}
+{"call": 61801, "smiles": "Cn1ccc(NC(=O)N2CCC(c3ccc(Br)cc3)CC2)n1", "score": -1.0281156301498413, "best_so_far": 0.09763296693563461}
+{"call": 61802, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3F)CC2)cc1", "score": -0.8857810497283936, "best_so_far": 0.09763296693563461}
+{"call": 61803, "smiles": "C[NH+]1CCC[C@H](C(=O)Nc2nnc(-c3cccc(F)c3)s2)C1", "score": -0.8370150327682495, "best_so_far": 0.09763296693563461}
+{"call": 61804, "smiles": "c1ccc(C[NH+]2CCC([NH+]3CCN(c4ccccc4)CC3)CC2)cc1", "score": -1.3199286460876465, "best_so_far": 0.09763296693563461}
+{"call": 61805, "smiles": "CC1(C)CC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.9969792366027832, "best_so_far": 0.09763296693563461}
+{"call": 61806, "smiles": "Cc1nc(-c2ccc(NC(=O)c3ccc(Br)cn3)cc2)no1", "score": -0.9842177033424377, "best_so_far": 0.09763296693563461}
+{"call": 61807, "smiles": "O=C(NCc1ccc(Cl)cc1)N1CCOC2(CCOCC2)C1", "score": -1.5057696104049683, "best_so_far": 0.09763296693563461}
+{"call": 61808, "smiles": "O=C(CN1CCCCCC1=O)N[C@@H]1CC[C@@H](c2ccccc2)C1", "score": -1.3156194686889648, "best_so_far": 0.09763296693563461}
+{"call": 61809, "smiles": "Cn1cc(C(=O)N[C@@H]2CCCN(c3ccc(F)cc3)C2)cn1", "score": -1.0253962278366089, "best_so_far": 0.09763296693563461}
+{"call": 61810, "smiles": "Cc1ccc(N2CCC(NC(=O)c3csc(C)n3)CC2)cc1", "score": -0.9172505140304565, "best_so_far": 0.09763296693563461}
+{"call": 61811, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1cccc(F)c1", "score": -1.0450472831726074, "best_so_far": 0.09763296693563461}
+{"call": 61812, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H](c3ccc(F)cc3)C2)no1", "score": -1.1982094049453735, "best_so_far": 0.09763296693563461}
+{"call": 61813, "smiles": "CCC1CCN(C(=O)NCc2ccc(O)cc2)CC1", "score": -1.6027872562408447, "best_so_far": 0.09763296693563461}
+{"call": 61814, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccc(F)cc2)n[nH]1", "score": -0.8818153142929077, "best_so_far": 0.09763296693563461}
+{"call": 61815, "smiles": "O=C(Nc1cccc(O)c1)c1cc(-c2ccc(F)cc2)on1", "score": -1.197106957435608, "best_so_far": 0.09763296693563461}
+{"call": 61816, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C[C@H](C)O1", "score": -0.9923292398452759, "best_so_far": 0.09763296693563461}
+{"call": 61817, "smiles": "O=C(Nc1cnn(-c2ccc(O)cc2)c1)c1ccc(F)cc1", "score": -1.1683026552200317, "best_so_far": 0.09763296693563461}
+{"call": 61818, "smiles": "Cc1ccc(C(=O)NC(C(=O)O)c2cccc(O)c2)cc1", "score": -1.5113641023635864, "best_so_far": 0.09763296693563461}
+{"call": 61819, "smiles": "Cc1cc(NC(=O)c2cccc(N)c2)nn1-c1ccccc1", "score": -1.2248722314834595, "best_so_far": 0.09763296693563461}
+{"call": 61820, "smiles": "O=C(Nc1cccc(-c2ccccc2)c1)c1ccc2n[nH]nc2c1", "score": -0.9380417466163635, "best_so_far": 0.09763296693563461}
+{"call": 61821, "smiles": "Cc1cc(C(=O)NC2(c3cccc(Cl)c3)CCOCC2)n[nH]1", "score": -1.300695538520813, "best_so_far": 0.09763296693563461}
+{"call": 61822, "smiles": "Cc1cc(Cl)ccc1NC(=O)C(=O)N[C@@H]1CCC[C@@H](C)C1", "score": -0.9991127252578735, "best_so_far": 0.09763296693563461}
+{"call": 61823, "smiles": "O=C(CC(=O)N1CCC(n2cccn2)CC1)NC1CCCCC1", "score": -1.4184019565582275, "best_so_far": 0.09763296693563461}
+{"call": 61824, "smiles": "O=C(C[NH+]1CCC2(CCCCO2)CC1)NCc1ccccc1", "score": -1.611587643623352, "best_so_far": 0.09763296693563461}
+{"call": 61825, "smiles": "Cc1cccnc1CNC(=O)Cc1ccc2c(c1)CCCC2", "score": -1.1635668277740479, "best_so_far": 0.09763296693563461}
+{"call": 61826, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)cc1", "score": -0.8221246600151062, "best_so_far": 0.09763296693563461}
+{"call": 61827, "smiles": "Cc1ccc(C)c(NC(=O)NCc2ccccc2)c1", "score": -1.594098448753357, "best_so_far": 0.09763296693563461}
+{"call": 61828, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3F)CC2)cc1", "score": -0.8582720160484314, "best_so_far": 0.09763296693563461}
+{"call": 61829, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3c(F)cccc3F)CC2)cc1", "score": -0.7583778500556946, "best_so_far": 0.09763296693563461}
+{"call": 61830, "smiles": "CCCC(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1", "score": -1.1006804704666138, "best_so_far": 0.09763296693563461}
+{"call": 61831, "smiles": "COc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1", "score": -1.5831012725830078, "best_so_far": 0.09763296693563461}
+{"call": 61832, "smiles": "Cc1ccc(-n2ccc(C(=O)Nc3ccc(Br)cc3)n2)cc1", "score": -1.125350832939148, "best_so_far": 0.09763296693563461}
+{"call": 61833, "smiles": "C[C@H]1C[NH+](Cc2ccccc2F)CCN1Cc1ccc(F)cc1", "score": -1.1131349802017212, "best_so_far": 0.09763296693563461}
+{"call": 61834, "smiles": "CC(C)C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -1.0668504238128662, "best_so_far": 0.09763296693563461}
+{"call": 61835, "smiles": "Cc1ccc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cn1", "score": -0.946809709072113, "best_so_far": 0.09763296693563461}
+{"call": 61836, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC[C@H]1c1ccc(F)cc1", "score": -0.94559246301651, "best_so_far": 0.09763296693563461}
+{"call": 61837, "smiles": "Cc1cc(C(=O)NC2CCN(c3ccc(F)cc3)CC2)on1", "score": -1.198733925819397, "best_so_far": 0.09763296693563461}
+{"call": 61838, "smiles": "O=C(N[C@H]1CCC[C@H](F)C1)c1cn[nH]c1-c1ccc(Cl)cc1", "score": -0.7900286316871643, "best_so_far": 0.09763296693563461}
+{"call": 61839, "smiles": "Cc1ccc(-c2ccc(NC(=O)c3cc(C)no3)cc2)cc1", "score": -1.1973391771316528, "best_so_far": 0.09763296693563461}
+{"call": 61840, "smiles": "CCC1CCN(C(=O)NCc2ccc(C)nc2)CC1", "score": -1.4279155731201172, "best_so_far": 0.09763296693563461}
+{"call": 61841, "smiles": "O=C(NCc1ccc(O)c(Cl)c1)c1ccc(F)c(F)c1", "score": -0.976172149181366, "best_so_far": 0.09763296693563461}
+{"call": 61842, "smiles": "Cn1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccc(Cl)cc2)n1", "score": -0.8871608972549438, "best_so_far": 0.09763296693563461}
+{"call": 61843, "smiles": "Cc1nc(C(=O)NC2CCN(c3cccc(F)c3)CC2)cs1", "score": -0.8592003583908081, "best_so_far": 0.09763296693563461}
+{"call": 61844, "smiles": "O=C(Nc1ccnn1-c1ccc(F)cc1)c1ccc(Cl)cc1", "score": -1.0448323488235474, "best_so_far": 0.09763296693563461}
+{"call": 61845, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc2nccn2c1", "score": -1.055749773979187, "best_so_far": 0.09763296693563461}
+{"call": 61846, "smiles": "Cc1cccc(C)c1OCc1ccc(-c2ccc(N)cc2)cc1", "score": -1.0809787511825562, "best_so_far": 0.09763296693563461}
+{"call": 61847, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3c(F)cccc3F)CC2)cc1", "score": -0.9563203454017639, "best_so_far": 0.09763296693563461}
+{"call": 61848, "smiles": "Fc1cccc(F)c1C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8102447390556335, "best_so_far": 0.09763296693563461}
+{"call": 61849, "smiles": "Fc1cccc(F)c1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8125792741775513, "best_so_far": 0.09763296693563461}
+{"call": 61850, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@H]1CCN(c2ccc(F)cc2)C1", "score": -1.0074491500854492, "best_so_far": 0.09763296693563461}
+{"call": 61851, "smiles": "O=C(Nc1ccc(F)cc1)[C@H]1CCN(c2ccc(Cl)cc2)C1", "score": -0.9830790758132935, "best_so_far": 0.09763296693563461}
+{"call": 61852, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC[C@@H]1c1ccc(F)cc1", "score": -0.926766574382782, "best_so_far": 0.09763296693563461}
+{"call": 61853, "smiles": "Cc1ncsc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.8104043006896973, "best_so_far": 0.09763296693563461}
+{"call": 61854, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3F)CC2)cc1", "score": -1.1331017017364502, "best_so_far": 0.09763296693563461}
+{"call": 61855, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(F)c1", "score": -0.8837231993675232, "best_so_far": 0.09763296693563461}
+{"call": 61856, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c(F)c1", "score": -0.8852823972702026, "best_so_far": 0.09763296693563461}
+{"call": 61857, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c(F)c1", "score": -0.8863560557365417, "best_so_far": 0.09763296693563461}
+{"call": 61858, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1", "score": -0.8740882277488708, "best_so_far": 0.09763296693563461}
+{"call": 61859, "smiles": "Fc1ccc(C[NH+]2CCC(Nc3ccc(Cl)cc3)CC2)c(F)c1", "score": -0.9622946977615356, "best_so_far": 0.09763296693563461}
+{"call": 61860, "smiles": "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3Cl)CC2)cc1", "score": -0.9978543519973755, "best_so_far": 0.09763296693563461}
+{"call": 61861, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(F)cc3F)CC2)cc1", "score": -1.0513629913330078, "best_so_far": 0.09763296693563461}
+{"call": 61862, "smiles": "Cc1nc(-c2ccc(NC(=O)c3ccc(I)cc3)cc2)cs1", "score": -0.9139719605445862, "best_so_far": 0.09763296693563461}
+{"call": 61863, "smiles": "Cc1nc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cs1", "score": -0.8947320580482483, "best_so_far": 0.09763296693563461}
+{"call": 61864, "smiles": "Cc1nc(C(=O)NC2CCN(c3ccc(F)cc3)CC2)cs1", "score": -0.960696280002594, "best_so_far": 0.09763296693563461}
+{"call": 61865, "smiles": "Cc1nc(C(=O)N2CCC(Nc3ccc(F)cc3)CC2)cs1", "score": -0.8855448961257935, "best_so_far": 0.09763296693563461}
+{"call": 61866, "smiles": "Cc1cc(C(=O)N[C@@H]2CCCN(c3ccc(Cl)cc3)C2)no1", "score": -1.1040230989456177, "best_so_far": 0.09763296693563461}
+{"call": 61867, "smiles": "O=C(N[C@@H]1CCC[C@H](F)C1)c1cc(-c2ccc(Br)cc2)on1", "score": -0.9043538570404053, "best_so_far": 0.09763296693563461}
+{"call": 61868, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H](c3ccc(Cl)cc3)C2)no1", "score": -1.1149723529815674, "best_so_far": 0.09763296693563461}
+{"call": 61869, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@@H](c3ccc(F)cc3)C2)n[nH]1", "score": -1.0954781770706177, "best_so_far": 0.09763296693563461}
+{"call": 61870, "smiles": "Cc1ccc(C(=O)NC2CCC(c3ccc(Cl)cc3)CC2)s1", "score": -0.9125394821166992, "best_so_far": 0.09763296693563461}
+{"call": 61871, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(F)cc2)cn1", "score": -1.0958696603775024, "best_so_far": 0.09763296693563461}
+{"call": 61872, "smiles": "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1)c1cccc(F)c1", "score": -1.0942695140838623, "best_so_far": 0.09763296693563461}
+{"call": 61873, "smiles": "Cc1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)cn1", "score": -1.113105058670044, "best_so_far": 0.09763296693563461}
+{"call": 61874, "smiles": "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1cccc(-c2ccccc2)c1", "score": -1.2080198526382446, "best_so_far": 0.09763296693563461}
+{"call": 61875, "smiles": "O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccc1", "score": -1.025579571723938, "best_so_far": 0.09763296693563461}
+{"call": 61876, "smiles": "O=C(Nc1cccc(-c2ccccc2)c1)c1cc2ccccc2[nH]1", "score": -1.1578103303909302, "best_so_far": 0.09763296693563461}
+{"call": 61877, "smiles": "O=C(Nc1cccc(-c2ccccc2)c1)c1ccc2[nH]ccc2c1", "score": -1.1371275186538696, "best_so_far": 0.09763296693563461}
+{"call": 61878, "smiles": "Fc1cccc(F)c1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8253441452980042, "best_so_far": 0.09763296693563461}
+{"call": 61879, "smiles": "Fc1ccc(CN2CCN(Cc3c(F)cccc3F)CC2)cc1", "score": -0.9564259648323059, "best_so_far": 0.09763296693563461}
+{"call": 61880, "smiles": "Fc1ccc(CN2CC[NH+](Cc3c(F)cccc3F)CC2)cc1", "score": -0.8847087025642395, "best_so_far": 0.09763296693563461}
+{"call": 61881, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3c(F)cccc3F)CC2)cc1", "score": -0.9800043702125549, "best_so_far": 0.09763296693563461}
+{"call": 61882, "smiles": "Cn1nncc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.911780059337616, "best_so_far": 0.09763296693563461}
+{"call": 61883, "smiles": "Cc1nnc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.7400702238082886, "best_so_far": 0.09763296693563461}
+{"call": 61884, "smiles": "Cc1nnc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.7400464415550232, "best_so_far": 0.09763296693563461}
+{"call": 61885, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3nccn3C)CC2)cc1", "score": -1.0759832859039307, "best_so_far": 0.09763296693563461}
+{"call": 61886, "smiles": "Fc1ccc(CN2CC[NH+](Cc3c(F)cccc3F)CC2)cc1", "score": -0.8842297196388245, "best_so_far": 0.09763296693563461}
+{"call": 61887, "smiles": "Cc1ccc(CN2CCN(Cc3c(F)cccc3F)CC2)cc1", "score": -1.041500210762024, "best_so_far": 0.09763296693563461}
+{"call": 61888, "smiles": "Fc1ccc(CN2CC[NH+](Cc3c(F)cccc3F)CC2)cc1", "score": -0.8810063004493713, "best_so_far": 0.09763296693563461}
+{"call": 61889, "smiles": "Fc1ccc(CN2CC[NH+](Cc3c(F)cccc3F)CC2)cc1", "score": -0.8773078322410583, "best_so_far": 0.09763296693563461}
+{"call": 61890, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(C)cc3C)CC2)cc1", "score": -1.1708837747573853, "best_so_far": 0.09763296693563461}
+{"call": 61891, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3N)CC2)cc1", "score": -1.158836007118225, "best_so_far": 0.09763296693563461}
+{"call": 61892, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3F)CC2)cc1", "score": -1.127846360206604, "best_so_far": 0.09763296693563461}
+{"call": 61893, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3F)CC2)cc1", "score": -1.1062158346176147, "best_so_far": 0.09763296693563461}
+{"call": 61894, "smiles": "Cc1cc(F)ccc1C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.943057656288147, "best_so_far": 0.09763296693563461}
+{"call": 61895, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)c(F)c1", "score": -1.0185277462005615, "best_so_far": 0.09763296693563461}
+{"call": 61896, "smiles": "Cc1cc(Cl)ccc1C[NH+]1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9232335686683655, "best_so_far": 0.09763296693563461}
+{"call": 61897, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3F)CC2)cc1", "score": -1.0151485204696655, "best_so_far": 0.09763296693563461}
+{"call": 61898, "smiles": "Fc1cc(Cl)ccc1C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.818743109703064, "best_so_far": 0.09763296693563461}
+{"call": 61899, "smiles": "Oc1cc(F)ccc1C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.1247663497924805, "best_so_far": 0.09763296693563461}
+{"call": 61900, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(C)cc3Cl)CC2)cc1", "score": -1.025317907333374, "best_so_far": 0.09763296693563461}
+{"call": 61901, "smiles": "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3F)CC2)cc1", "score": -1.0190255641937256, "best_so_far": 0.09763296693563461}
+{"call": 61902, "smiles": "Cc1nc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)cs1", "score": -0.7877537608146667, "best_so_far": 0.09763296693563461}
+{"call": 61903, "smiles": "Cc1nc(C(=O)N2CCC(Nc3cccc(F)c3)CC2)cs1", "score": -0.8651995658874512, "best_so_far": 0.09763296693563461}
+{"call": 61904, "smiles": "Cc1nc(C(=O)NC2CCN(c3ccc(F)cc3)CC2)cs1", "score": -0.8374533653259277, "best_so_far": 0.09763296693563461}
+{"call": 61905, "smiles": "Cc1nc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cs1", "score": -0.9024476408958435, "best_so_far": 0.09763296693563461}
+{"call": 61906, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c(F)c1", "score": -0.8684901595115662, "best_so_far": 0.09763296693563461}
+{"call": 61907, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3Cl)CC2)cc1", "score": -0.8515861630439758, "best_so_far": 0.09763296693563461}
+{"call": 61908, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(F)cc3F)CC2)cc1", "score": -0.994412899017334, "best_so_far": 0.09763296693563461}
+{"call": 61909, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3F)CC2)cc1", "score": -0.9371228218078613, "best_so_far": 0.09763296693563461}
+{"call": 61910, "smiles": "Cc1nnc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.7400716543197632, "best_so_far": 0.09763296693563461}
+{"call": 61911, "smiles": "Cc1nnc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.7400115132331848, "best_so_far": 0.09763296693563461}
+{"call": 61912, "smiles": "Cc1nnc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.7400581240653992, "best_so_far": 0.09763296693563461}
+{"call": 61913, "smiles": "Cc1nnc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.7400513887405396, "best_so_far": 0.09763296693563461}
+{"call": 61914, "smiles": "Cc1nnc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.7401332855224609, "best_so_far": 0.09763296693563461}
+{"call": 61915, "smiles": "Cc1nnc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.7440475821495056, "best_so_far": 0.09763296693563461}
+{"call": 61916, "smiles": "Cc1nnc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.7402541041374207, "best_so_far": 0.09763296693563461}
+{"call": 61917, "smiles": "Cc1nnc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)s1", "score": -0.740047812461853, "best_so_far": 0.09763296693563461}
+{"call": 61918, "smiles": "Cc1nc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)cs1", "score": -0.7967281341552734, "best_so_far": 0.09763296693563461}
+{"call": 61919, "smiles": "Cc1nc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)cs1", "score": -0.7859751582145691, "best_so_far": 0.09763296693563461}
+{"call": 61920, "smiles": "Cc1nc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)cs1", "score": -0.7896851301193237, "best_so_far": 0.09763296693563461}
+{"call": 61921, "smiles": "Cc1nc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)cs1", "score": -0.8869925141334534, "best_so_far": 0.09763296693563461}
+{"call": 61922, "smiles": "Fc1cc(Cl)ccc1C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8899794816970825, "best_so_far": 0.09763296693563461}
+{"call": 61923, "smiles": "Fc1cc(Cl)ccc1C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.820847749710083, "best_so_far": 0.09763296693563461}
+{"call": 61924, "smiles": "Fc1cc(Cl)ccc1C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8215528726577759, "best_so_far": 0.09763296693563461}
+{"call": 61925, "smiles": "Fc1cc(Cl)ccc1C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.914945662021637, "best_so_far": 0.09763296693563461}
+{"call": 61926, "smiles": "Fc1cccc(F)c1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.821078360080719, "best_so_far": 0.09763296693563461}
+{"call": 61927, "smiles": "Fc1cccc(F)c1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8210621476173401, "best_so_far": 0.09763296693563461}
+{"call": 61928, "smiles": "Fc1cccc(F)c1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8142068982124329, "best_so_far": 0.09763296693563461}
+{"call": 61929, "smiles": "Fc1cccc(F)c1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -0.8210704922676086, "best_so_far": 0.09763296693563461}
+{"call": 61930, "smiles": "Cc1nc(C(=O)NC2CCN(c3ccc(F)cc3)CC2)cs1", "score": -0.9451028108596802, "best_so_far": 0.09763296693563461}
+{"call": 61931, "smiles": "Cc1nc(C(=O)NC2CCN(c3ccc(F)cc3)CC2)cs1", "score": -0.8306898474693298, "best_so_far": 0.09763296693563461}
+{"call": 61932, "smiles": "Cc1nc(C(=O)NC2CCN(c3ccc(F)cc3)CC2)cs1", "score": -0.8631469011306763, "best_so_far": 0.09763296693563461}
+{"call": 61933, "smiles": "Cc1nc(C(=O)NC2CCN(c3ccc(F)cc3)CC2)cs1", "score": -0.8205900192260742, "best_so_far": 0.09763296693563461}
+{"call": 61934, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3Cl)CC2)cc1", "score": -0.8678162097930908, "best_so_far": 0.09763296693563461}
+{"call": 61935, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3Cl)CC2)cc1", "score": -0.8768448829650879, "best_so_far": 0.09763296693563461}
+{"call": 61936, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3Cl)CC2)cc1", "score": -0.8280173540115356, "best_so_far": 0.09763296693563461}
+{"call": 61937, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3Cl)CC2)cc1", "score": -0.9794559478759766, "best_so_far": 0.09763296693563461}
+{"call": 61938, "smiles": "Cc1nc(C(=O)N2CCC(Nc3cccc(F)c3)CC2)cs1", "score": -0.8654194474220276, "best_so_far": 0.09763296693563461}
+{"call": 61939, "smiles": "Cc1nc(C(=O)N2CCC(Nc3cccc(F)c3)CC2)cs1", "score": -0.9834171533584595, "best_so_far": 0.09763296693563461}
+{"call": 61940, "smiles": "Cc1nc(C(=O)N2CCC(Nc3cccc(F)c3)CC2)cs1", "score": -0.8630286455154419, "best_so_far": 0.09763296693563461}
+{"call": 61941, "smiles": "Cc1nc(C(=O)N2CCC(Nc3cccc(F)c3)CC2)cs1", "score": -0.874374270439148, "best_so_far": 0.09763296693563461}
+{"call": 61942, "smiles": "O=C(NCc1ccc(O)cn1)c1cc2ccc(Br)cc2s1", "score": -0.9359760284423828, "best_so_far": 0.09763296693563461}
+{"call": 61943, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0705748796463013, "best_so_far": 0.09763296693563461}
+{"call": 61944, "smiles": "Cc1ccc(C[C@@H]2CCCCN2C(=O)c2ccccc2C)cc1", "score": -1.100944995880127, "best_so_far": 0.09763296693563461}
+{"call": 61945, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "score": -1.2458202838897705, "best_so_far": 0.09763296693563461}
+{"call": 61946, "smiles": "Cc1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2)c(C)c1", "score": -1.2642239332199097, "best_so_far": 0.09763296693563461}
+{"call": 61947, "smiles": "COc1cccc(CNc2cccc(S(N)(=O)=O)c2)c1", "score": -1.55048668384552, "best_so_far": 0.09763296693563461}
+{"call": 61948, "smiles": "O=C([O-])c1ccc(C(=O)N2CCC[C@H]([NH+]3CCCC3)C2)cc1", "score": -1.1613463163375854, "best_so_far": 0.09763296693563461}
+{"call": 61949, "smiles": "O=C(CC1CCCCC1)Nc1ccc(N2CCNC2=O)cc1", "score": -1.3907759189605713, "best_so_far": 0.09763296693563461}
+{"call": 61950, "smiles": "Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1", "score": -0.7951511740684509, "best_so_far": 0.09763296693563461}
+{"call": 61951, "smiles": "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(O)cc2)CC1", "score": -1.2029345035552979, "best_so_far": 0.09763296693563461}
+{"call": 61952, "smiles": "O=C([C@@H]1CC=CCC1)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.3299118280410767, "best_so_far": 0.09763296693563461}
+{"call": 61953, "smiles": "O=C(c1ccc(O)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.664373517036438, "best_so_far": 0.09763296693563461}
+{"call": 61954, "smiles": "Cc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1395148038864136, "best_so_far": 0.09763296693563461}
+{"call": 61955, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(O)cc2)CC1", "score": -1.2100112438201904, "best_so_far": 0.09763296693563461}
+{"call": 61956, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.968146026134491, "best_so_far": 0.09763296693563461}
+{"call": 61957, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Br)c3)C2)cn1", "score": -0.9681094884872437, "best_so_far": 0.09763296693563461}
+{"call": 61958, "smiles": "Cn1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)cn1", "score": -1.1151469945907593, "best_so_far": 0.09763296693563461}
+{"call": 61959, "smiles": "CC1OCC(=O)N1c1ccc(OCc2ccccc2)cc1", "score": -1.5391769409179688, "best_so_far": 0.09763296693563461}
+{"call": 61960, "smiles": "O=C([C@@H]1CCCCO1)N1CCC(O)(CCc2ccccc2)CC1", "score": -1.536248803138733, "best_so_far": 0.09763296693563461}
+{"call": 61961, "smiles": "Fc1ccc(OCc2noc(-c3ccc(F)cc3F)n2)cc1", "score": -0.9922229051589966, "best_so_far": 0.09763296693563461}
+{"call": 61962, "smiles": "Cn1cc(C(=O)NC2CCCC2)c(-c2ccc(Br)cc2)n1", "score": -0.9561232924461365, "best_so_far": 0.09763296693563461}
+{"call": 61963, "smiles": "Cn1nccc1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1F", "score": -0.7333044409751892, "best_so_far": 0.09763296693563461}
+{"call": 61964, "smiles": "CC(C(=O)Nc1ccc(O)cc1)S(=O)(=O)Cc1ccccc1", "score": -1.5004955530166626, "best_so_far": 0.09763296693563461}
+{"call": 61965, "smiles": "C[NH+]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(Br)cc2)C1", "score": -1.2162667512893677, "best_so_far": 0.09763296693563461}
+{"call": 61966, "smiles": "c1ccc(C[NH+]2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1", "score": -1.1759344339370728, "best_so_far": 0.09763296693563461}
+{"call": 61967, "smiles": "CC1(C)CC[C@@H](C(=O)NCc2ccc(Cl)c(Cl)c2)C1", "score": -0.9306761026382446, "best_so_far": 0.09763296693563461}
+{"call": 61968, "smiles": "O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(c2ccccc2F)C1", "score": -0.9093888998031616, "best_so_far": 0.09763296693563461}
+{"call": 61969, "smiles": "O=C(CCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.530339241027832, "best_so_far": 0.09763296693563461}
+{"call": 61970, "smiles": "Fc1cccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)c1", "score": -1.1837164163589478, "best_so_far": 0.09763296693563461}
+{"call": 61971, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3ccc(I)cc3)CC2)cc1", "score": -1.0476689338684082, "best_so_far": 0.09763296693563461}
+{"call": 61972, "smiles": "Cc1cc(O)ccc1C(=O)N1CCCC[C@@H]1Cc1ccccc1", "score": -1.1072402000427246, "best_so_far": 0.09763296693563461}
+{"call": 61973, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)C(O)=Nc1cccc(F)c1", "score": -1.1326026916503906, "best_so_far": 0.09763296693563461}
+{"call": 61974, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.39832642674446106, "best_so_far": 0.09763296693563461}
+{"call": 61975, "smiles": "O=C(C1CC[NH+](C2CCCCC2)CC1)N1CCC[C@H](C(F)F)C1", "score": -0.8478133082389832, "best_so_far": 0.09763296693563461}
+{"call": 61976, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5358776450157166, "best_so_far": 0.09763296693563461}
+{"call": 61977, "smiles": "O=C([C@@H]1CCC[NH+](Cc2ccc(F)cc2F)C1)N1CCOCC1", "score": -1.0051133632659912, "best_so_far": 0.09763296693563461}
+{"call": 61978, "smiles": "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.9379908442497253, "best_so_far": 0.09763296693563461}
+{"call": 61979, "smiles": "Cc1cccnc1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9922453761100769, "best_so_far": 0.09763296693563461}
+{"call": 61980, "smiles": "O=C(Nc1ccccc1F)[C@H]1C[NH2+]CC[C@@H]1c1ccc(F)cc1", "score": -0.9063851833343506, "best_so_far": 0.09763296693563461}
+{"call": 61981, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)N1CCOC[C@H]1c1ccc(Cl)cc1", "score": -0.9818979501724243, "best_so_far": 0.09763296693563461}
+{"call": 61982, "smiles": "O=C(CO)N1CCN(c2ccccc2)CC1", "score": -1.7003179788589478, "best_so_far": 0.09763296693563461}
+{"call": 61983, "smiles": "CN1CCCc2cc(N3CCN(C(=O)c4ccc(O)cc4)CC3)ccc21", "score": -0.6477612853050232, "best_so_far": 0.09763296693563461}
+{"call": 61984, "smiles": "CCc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9229829907417297, "best_so_far": 0.09763296693563461}
+{"call": 61985, "smiles": "O=C(Cc1ccccc1)N1CCN(C(=O)c2ccon2)CC1", "score": -1.439286708831787, "best_so_far": 0.09763296693563461}
+{"call": 61986, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517557978630066, "best_so_far": 0.09763296693563461}
+{"call": 61987, "smiles": "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "score": -0.993432343006134, "best_so_far": 0.09763296693563461}
+{"call": 61988, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.8517501950263977, "best_so_far": 0.09763296693563461}
+{"call": 61989, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172431826591492, "best_so_far": 0.09763296693563461}
+{"call": 61990, "smiles": "CC(C)C(=O)N[C@H]1CCC[NH+](Cc2ccc(F)c(Br)c2)C1", "score": -0.9559832811355591, "best_so_far": 0.09763296693563461}
+{"call": 61991, "smiles": "Fc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1Cl", "score": -1.1815930604934692, "best_so_far": 0.09763296693563461}
+{"call": 61992, "smiles": "Fc1ccc(C[NH+]2CCNCC2)cc1F", "score": -1.6689355373382568, "best_so_far": 0.09763296693563461}
+{"call": 61993, "smiles": "Fc1cc(C[NH+]2CCN(Cc3ccccc3)CC2)ccc1Cl", "score": -1.2757904529571533, "best_so_far": 0.09763296693563461}
+{"call": 61994, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "score": -0.9439635276794434, "best_so_far": 0.09763296693563461}
+{"call": 61995, "smiles": "C[C@@H]1CN(C(=O)NCc2ccc(F)c(F)c2)CC(C)(C)O1", "score": -1.1286040544509888, "best_so_far": 0.09763296693563461}
+{"call": 61996, "smiles": "O=C(NCc1ccc(Cl)cc1F)c1c(F)cc(F)cc1F", "score": -0.3824585974216461, "best_so_far": 0.09763296693563461}
+{"call": 61997, "smiles": "Cc1ccc(CNC(=O)[C@@H]2CCC3(CCOCC3)C2)cc1", "score": -1.5558021068572998, "best_so_far": 0.09763296693563461}
+{"call": 61998, "smiles": "O=C(NCc1ccc(Br)cc1F)[C@@H]1C[C@@H]1C1CCOCC1", "score": -0.9069494009017944, "best_so_far": 0.09763296693563461}
+{"call": 61999, "smiles": "CCCC1CCN(C(=O)Nc2ccc3c(c2)OCCCO3)CC1", "score": -1.4168862104415894, "best_so_far": 0.09763296693563461}
+{"call": 62000, "smiles": "Cc1ccc(C2CCN(C(=O)Nc3nnc(C)s3)CC2)s1", "score": -0.6909247636795044, "best_so_far": 0.09763296693563461}
+{"call": 62001, "smiles": "Cc1nc2cc(C(=O)NCC3CC[NH+](C)CC3)ccc2[nH]1", "score": -0.9536666870117188, "best_so_far": 0.09763296693563461}
+{"call": 62002, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1", "score": -1.1468747854232788, "best_so_far": 0.09763296693563461}
+{"call": 62003, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)no1", "score": -1.0184180736541748, "best_so_far": 0.09763296693563461}
+{"call": 62004, "smiles": "CCc1ccc(C(=O)NCc2nnc(C)s2)cc1", "score": -1.1707674264907837, "best_so_far": 0.09763296693563461}
+{"call": 62005, "smiles": "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Cl)cc2)cc1", "score": -1.4942387342453003, "best_so_far": 0.09763296693563461}
+{"call": 62006, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc(F)c(F)cc1F", "score": -0.4706350862979889, "best_so_far": 0.09763296693563461}
+{"call": 62007, "smiles": "Cc1ccc(CNC(=O)c2c(F)cc(Cl)cc2F)c(Cl)c1", "score": -0.40151673555374146, "best_so_far": 0.09763296693563461}
+{"call": 62008, "smiles": "O=C(NCc1ccc(O)cc1O)c1ccc2c(c1)CCC2", "score": -1.1212940216064453, "best_so_far": 0.09763296693563461}
+{"call": 62009, "smiles": "O=C(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1F", "score": -1.0451947450637817, "best_so_far": 0.09763296693563461}
+{"call": 62010, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1", "score": -1.190567970275879, "best_so_far": 0.09763296693563461}
+{"call": 62011, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.38538408279418945, "best_so_far": 0.09763296693563461}
+{"call": 62012, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.361126571893692, "best_so_far": 0.09763296693563461}
+{"call": 62013, "smiles": "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.036493182182312, "best_so_far": 0.09763296693563461}
+{"call": 62014, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9002147912979126, "best_so_far": 0.09763296693563461}
+{"call": 62015, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5080721974372864, "best_so_far": 0.09763296693563461}
+{"call": 62016, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5330631732940674, "best_so_far": 0.09763296693563461}
+{"call": 62017, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.46012431383132935, "best_so_far": 0.09763296693563461}
+{"call": 62018, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9338178038597107, "best_so_far": 0.09763296693563461}
+{"call": 62019, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1", "score": -0.8105593919754028, "best_so_far": 0.09763296693563461}
+{"call": 62020, "smiles": "Cc1cccc(C(=O)N2CCN(C(=O)[C@@H]([NH3+])C(C)(C)C)CC2)c1", "score": -0.8754969239234924, "best_so_far": 0.09763296693563461}
+{"call": 62021, "smiles": "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1", "score": -1.0440009832382202, "best_so_far": 0.09763296693563461}
+{"call": 62022, "smiles": "Cc1cc([C@@H]2OCC[C@@H]2NC(=O)c2ccc(Br)cc2)no1", "score": -1.2487061023712158, "best_so_far": 0.09763296693563461}
+{"call": 62023, "smiles": "Cn1ccc(N2CC[C@@H](NC(=O)c3ccc(Br)cc3)C2)n1", "score": -0.9747335314750671, "best_so_far": 0.09763296693563461}
+{"call": 62024, "smiles": "Cc1ccc(C2CCN(C(=O)N[C@@H]3CC[NH+](C)C3)CC2)s1", "score": -1.0564268827438354, "best_so_far": 0.09763296693563461}
+{"call": 62025, "smiles": "Cn1cc(NC(=O)N2CCN(c3ccc(Cl)s3)CC2)cn1", "score": -1.0099884271621704, "best_so_far": 0.09763296693563461}
+{"call": 62026, "smiles": "O=C(Nc1ccc(F)cc1F)[C@H]1CCC[NH+](C2CCCCC2)C1", "score": -0.822009801864624, "best_so_far": 0.09763296693563461}
+{"call": 62027, "smiles": "CC(C)[C@H]1CCCN(C(=O)c2ccccc2C2CCCCC2)C1", "score": -1.073176622390747, "best_so_far": 0.09763296693563461}
+{"call": 62028, "smiles": "O=C([O-])[C@H]1CCCN(C(=O)c2ccn(C3CCCCC3)n2)C1", "score": -1.1016000509262085, "best_so_far": 0.09763296693563461}
+{"call": 62029, "smiles": "Cc1ccc(C(=O)N2CCC[C@H](C(=O)C3CCCCC3)C2)o1", "score": -1.1832818984985352, "best_so_far": 0.09763296693563461}
+{"call": 62030, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8717084527015686, "best_so_far": 0.09763296693563461}
+{"call": 62031, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.027724027633667, "best_so_far": 0.09763296693563461}
+{"call": 62032, "smiles": "O=C(NC1CCCCCC1)C1CCN(c2ccc(Cl)cc2)CC1", "score": -1.1567323207855225, "best_so_far": 0.09763296693563461}
+{"call": 62033, "smiles": "Cc1cccnc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -0.838965117931366, "best_so_far": 0.09763296693563461}
+{"call": 62034, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "score": -0.987511396408081, "best_so_far": 0.09763296693563461}
+{"call": 62035, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -1.0974130630493164, "best_so_far": 0.09763296693563461}
+{"call": 62036, "smiles": "Cc1ccc(NC(=O)N2CCC([NH+]3CCOCC3)CC2)c(C)c1", "score": -1.1201361417770386, "best_so_far": 0.09763296693563461}
+{"call": 62037, "smiles": "Cc1cccnc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "score": -0.9306665062904358, "best_so_far": 0.09763296693563461}
+{"call": 62038, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.29092836380004883, "best_so_far": 0.09763296693563461}
+{"call": 62039, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2810767590999603, "best_so_far": 0.09763296693563461}
+{"call": 62040, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)cc1", "score": -0.5885519981384277, "best_so_far": 0.09763296693563461}
+{"call": 62041, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.764275312423706, "best_so_far": 0.09763296693563461}
+{"call": 62042, "smiles": "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5267478227615356, "best_so_far": 0.09763296693563461}
+{"call": 62043, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9217528700828552, "best_so_far": 0.09763296693563461}
+{"call": 62044, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.49080243706703186, "best_so_far": 0.09763296693563461}
+{"call": 62045, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.3744851350784302, "best_so_far": 0.09763296693563461}
+{"call": 62046, "smiles": "O=C(NCc1ccc(Br)cc1F)c1cc(F)c(F)cc1F", "score": -0.3690651059150696, "best_so_far": 0.09763296693563461}
+{"call": 62047, "smiles": "O=C(NCc1ccc(F)cc1F)c1cc(Cl)c(F)cc1Br", "score": -0.2934706211090088, "best_so_far": 0.09763296693563461}
+{"call": 62048, "smiles": "Cc1cc(F)ccc1CNC(=O)c1cc(F)c(Br)cc1F", "score": -0.4296627640724182, "best_so_far": 0.09763296693563461}
+{"call": 62049, "smiles": "Cc1cc(Br)c(O)c(C(=O)NCc2ccc(F)cc2F)c1", "score": -0.6074556112289429, "best_so_far": 0.09763296693563461}
+{"call": 62050, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4409150779247284, "best_so_far": 0.09763296693563461}
+{"call": 62051, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(N)cc4)CC3)ccc2c1", "score": -0.5418075919151306, "best_so_far": 0.09763296693563461}
+{"call": 62052, "smiles": "CN1C[C@@H](C(=O)N2CCC(c3ccc(F)cc3)CC2)Oc2ccccc21", "score": -0.6547768712043762, "best_so_far": 0.09763296693563461}
+{"call": 62053, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.4595241844654083, "best_so_far": 0.09763296693563461}
+{"call": 62054, "smiles": "O=C(NCc1ccc(Br)cc1F)c1c(F)cc(F)cc1F", "score": -0.3788875639438629, "best_so_far": 0.09763296693563461}
+{"call": 62055, "smiles": "O=C(NCc1ccc(Cl)cc1Cl)c1cc(F)c(F)cc1F", "score": -0.4242417514324188, "best_so_far": 0.09763296693563461}
+{"call": 62056, "smiles": "Cc1cc(F)cc(F)c1C(=O)NCc1ccc(Br)cc1F", "score": -0.4556998312473297, "best_so_far": 0.09763296693563461}
+{"call": 62057, "smiles": "O=C(NCc1ccc(F)cc1Br)c1c(F)cc(F)cc1F", "score": -0.3836597800254822, "best_so_far": 0.09763296693563461}
+{"call": 62058, "smiles": "O=C(c1cnc2cc(F)ccc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.46644866466522217, "best_so_far": 0.09763296693563461}
+{"call": 62059, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4366830587387085, "best_so_far": 0.09763296693563461}
+{"call": 62060, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6055904626846313, "best_so_far": 0.09763296693563461}
+{"call": 62061, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.4408596456050873, "best_so_far": 0.09763296693563461}
+{"call": 62062, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.5959511995315552, "best_so_far": 0.09763296693563461}
+{"call": 62063, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.5200659036636353, "best_so_far": 0.09763296693563461}
+{"call": 62064, "smiles": "Cc1ccc2cccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)c2c1", "score": -0.5966120362281799, "best_so_far": 0.09763296693563461}
+{"call": 62065, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3698911666870117, "best_so_far": 0.09763296693563461}
+{"call": 62066, "smiles": "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "score": -0.7402365207672119, "best_so_far": 0.09763296693563461}
+{"call": 62067, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1", "score": -0.9323922991752625, "best_so_far": 0.09763296693563461}
+{"call": 62068, "smiles": "Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cn1", "score": -0.920254647731781, "best_so_far": 0.09763296693563461}
+{"call": 62069, "smiles": "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1", "score": -0.9344358444213867, "best_so_far": 0.09763296693563461}
+{"call": 62070, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "score": -1.1313090324401855, "best_so_far": 0.09763296693563461}
+{"call": 62071, "smiles": "CCCCNc1ccc(OCCCc2ccccc2)cc1", "score": -1.6516252756118774, "best_so_far": 0.09763296693563461}
+{"call": 62072, "smiles": "CO[C@@H]1CCCC[C@H]1CNC(=O)c1cc(Cl)n[nH]1", "score": -1.256928563117981, "best_so_far": 0.09763296693563461}
+{"call": 62073, "smiles": "O=C(Cc1cccs1)N[C@@H]1CCC[C@H]1c1ccc(Br)cc1", "score": -1.2857139110565186, "best_so_far": 0.09763296693563461}
+{"call": 62074, "smiles": "O=C(Cc1c[nH]c2ccc([O-])cc12)N1CCN(c2cccc(Br)c2)CC1", "score": -0.5705713629722595, "best_so_far": 0.09763296693563461}
+{"call": 62075, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -1.0375787019729614, "best_so_far": 0.09763296693563461}
+{"call": 62076, "smiles": "Cc1ccc(F)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1", "score": -1.0931154489517212, "best_so_far": 0.09763296693563461}
+{"call": 62077, "smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)O1", "score": -1.5130654573440552, "best_so_far": 0.09763296693563461}
+{"call": 62078, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.1543102264404297, "best_so_far": 0.09763296693563461}
+{"call": 62079, "smiles": "CC(C)(C)[C@H]([NH3+])C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.821770966053009, "best_so_far": 0.09763296693563461}
+{"call": 62080, "smiles": "C[C@H]1CN(C(=O)Nc2ncccc2O)CC[C@@H]1c1ccccc1", "score": -0.9935084581375122, "best_so_far": 0.09763296693563461}
+{"call": 62081, "smiles": "Cc1ccc(CNCc2noc(C(C)C)n2)s1", "score": -1.3155453205108643, "best_so_far": 0.09763296693563461}
+{"call": 62082, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "score": -1.164198398590088, "best_so_far": 0.09763296693563461}
+{"call": 62083, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.1329561471939087, "best_so_far": 0.09763296693563461}
+{"call": 62084, "smiles": "Cc1nc(CC(=O)N[C@@H]2CC[C@@H](c3ccccc3)C2)co1", "score": -1.464346170425415, "best_so_far": 0.09763296693563461}
+{"call": 62085, "smiles": "Cc1noc(C)c1C[NH+]1CCN(C(=O)c2ccccc2F)CC1", "score": -0.8858839869499207, "best_so_far": 0.09763296693563461}
+{"call": 62086, "smiles": "O=C(NC[C@H](O)c1ccc(F)cc1)N1CCC2(CCC2)C1", "score": -1.44681715965271, "best_so_far": 0.09763296693563461}
+{"call": 62087, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)N1CCO[C@@H](c2ccccc2)C1", "score": -0.9779481887817383, "best_so_far": 0.09763296693563461}
+{"call": 62088, "smiles": "O=C(N[C@@H]1CCC[C@@H]([NH+]2CCCCCC2)C1)c1ccc(O)cc1", "score": -1.3247956037521362, "best_so_far": 0.09763296693563461}
+{"call": 62089, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2cccc(F)c2)CC1", "score": -0.6525892019271851, "best_so_far": 0.09763296693563461}
+{"call": 62090, "smiles": "CC1CN(c2ccc(CNc3ccccc3)cc2)CC(C)O1", "score": -1.5053339004516602, "best_so_far": 0.09763296693563461}
+{"call": 62091, "smiles": "CC(C)(CNC(=O)Cc1ccc(Br)cc1)c1ccccc1", "score": -1.4429638385772705, "best_so_far": 0.09763296693563461}
+{"call": 62092, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "score": -1.145600438117981, "best_so_far": 0.09763296693563461}
+{"call": 62093, "smiles": "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "score": -0.8954829573631287, "best_so_far": 0.09763296693563461}
+{"call": 62094, "smiles": "C[C@H]1CN(c2ccc(Cl)cc2)CC[C@H]1NC(=O)c1ccccc1", "score": -0.9761580228805542, "best_so_far": 0.09763296693563461}
+{"call": 62095, "smiles": "Clc1ccc(OCc2nc(-c3ccc(Br)cc3)no2)c(Cl)c1", "score": -0.692094624042511, "best_so_far": 0.09763296693563461}
+{"call": 62096, "smiles": "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "score": -1.0387635231018066, "best_so_far": 0.09763296693563461}
+{"call": 62097, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(O)cc2)CC1", "score": -1.137480616569519, "best_so_far": 0.09763296693563461}
+{"call": 62098, "smiles": "CC(C)C[C@@H](O)CCCNC(=O)N1CC[C@@H](c2ccccc2)C1", "score": -1.5096733570098877, "best_so_far": 0.09763296693563461}
+{"call": 62099, "smiles": "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2810981273651123, "best_so_far": 0.09763296693563461}
+{"call": 62100, "smiles": "C[C@](O)(CNC(=O)c1cccc(F)c1)c1ccc(F)cc1", "score": -1.3660969734191895, "best_so_far": 0.09763296693563461}
+{"call": 62101, "smiles": "Cc1ccc(-c2noc(COc3ccc(C)cc3F)n2)cc1", "score": -1.0427842140197754, "best_so_far": 0.09763296693563461}
+{"call": 62102, "smiles": "O=C(COc1cccc(Cl)c1)N1CCN(c2ccccc2)CC1", "score": -1.2843270301818848, "best_so_far": 0.09763296693563461}
+{"call": 62103, "smiles": "CCc1cccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c1", "score": -1.058795690536499, "best_so_far": 0.09763296693563461}
+{"call": 62104, "smiles": "O=C([C@H]1C[C@H]1c1ccccc1)N1CCN(C2CCCCC2)CC1", "score": -1.1134912967681885, "best_so_far": 0.09763296693563461}
+{"call": 62105, "smiles": "CC(C)c1cccnc1N1CCN(C(=O)c2ccccc2)CC1", "score": -0.9829590916633606, "best_so_far": 0.09763296693563461}
+{"call": 62106, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)N1CCC[C@H](F)C1", "score": -1.0123745203018188, "best_so_far": 0.09763296693563461}
+{"call": 62107, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)nc1", "score": -0.9359909892082214, "best_so_far": 0.09763296693563461}
+{"call": 62108, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "score": -1.0799832344055176, "best_so_far": 0.09763296693563461}
+{"call": 62109, "smiles": "Cc1csc(NC(=O)[C@@H]2CCC[C@H]2c2ccc(F)cc2)n1", "score": -0.8656591176986694, "best_so_far": 0.09763296693563461}
+{"call": 62110, "smiles": "Fc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1038037538528442, "best_so_far": 0.09763296693563461}
+{"call": 62111, "smiles": "c1ccc(-c2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)cc1", "score": -1.3818079233169556, "best_so_far": 0.09763296693563461}
+{"call": 62112, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1869351863861084, "best_so_far": 0.09763296693563461}
+{"call": 62113, "smiles": "Brc1ccc(COc2cc(Br)ccc2-c2ccccc2)cc1", "score": -1.0531269311904907, "best_so_far": 0.09763296693563461}
+{"call": 62114, "smiles": "Cc1ccc(Cl)c(NC(=O)N2CCC(c3ccccc3)CC2)c1", "score": -0.960871160030365, "best_so_far": 0.09763296693563461}
+{"call": 62115, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.438632607460022, "best_so_far": 0.09763296693563461}
+{"call": 62116, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.0294921398162842, "best_so_far": 0.09763296693563461}
+{"call": 62117, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0841190814971924, "best_so_far": 0.09763296693563461}
+{"call": 62118, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)cc1", "score": -0.9359872937202454, "best_so_far": 0.09763296693563461}
+{"call": 62119, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(O)c(C)c3)CC2)cc1", "score": -0.9738892316818237, "best_so_far": 0.09763296693563461}
+{"call": 62120, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846192836761475, "best_so_far": 0.09763296693563461}
+{"call": 62121, "smiles": "CC(C)(C)C(=O)N1CCN(C(=O)CCc2ccc(F)cc2)CC1", "score": -1.0135658979415894, "best_so_far": 0.09763296693563461}
+{"call": 62122, "smiles": "O=C(N[C@@H]1CC12CCCCC2)c1ccnn1C1CCCC1", "score": -1.2527049779891968, "best_so_far": 0.09763296693563461}
+{"call": 62123, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cn1", "score": -0.9971433281898499, "best_so_far": 0.09763296693563461}
+{"call": 62124, "smiles": "O=C1C[C@H](C(=O)N[C@H]2CCCO[C@H]2C2CCCCC2)CCN1", "score": -1.3089183568954468, "best_so_far": 0.09763296693563461}
+{"call": 62125, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3550591468811035, "best_so_far": 0.09763296693563461}
+{"call": 62126, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2717183828353882, "best_so_far": 0.09763296693563461}
+{"call": 62127, "smiles": "C[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1Cl", "score": -0.8459492325782776, "best_so_far": 0.09763296693563461}
+{"call": 62128, "smiles": "Cc1cccc(NC(=O)c2ccc(-c3ccccc3N)cc2)c1", "score": -1.1170357465744019, "best_so_far": 0.09763296693563461}
+{"call": 62129, "smiles": "O=C(Cc1ccccc1)NC[C@H](O)Cc1ccc(Br)cc1", "score": -1.475570797920227, "best_so_far": 0.09763296693563461}
+{"call": 62130, "smiles": "COc1ccc(C(=O)NCc2ccc(Br)s2)cc1", "score": -1.513570785522461, "best_so_far": 0.09763296693563461}
+{"call": 62131, "smiles": "Cc1cccc(C(=O)N2CCN(c3ccc4c(c3)CCCN4C)CC2)c1", "score": -0.6099943518638611, "best_so_far": 0.09763296693563461}
+{"call": 62132, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1F", "score": -1.1972038745880127, "best_so_far": 0.09763296693563461}
+{"call": 62133, "smiles": "Cc1ccc([C@H]2OCC[C@@H]2NC(=O)c2cc(C)on2)cc1", "score": -1.3001739978790283, "best_so_far": 0.09763296693563461}
+{"call": 62134, "smiles": "O=C(c1ccccc1)N1CCC[C@@H](C(O)=NCc2ccc(F)cc2)C1", "score": -1.1933313608169556, "best_so_far": 0.09763296693563461}
+{"call": 62135, "smiles": "C[NH+]1CCC[C@H](C(=O)N2CCC(Cc3ccc(Br)cc3)CC2)C1", "score": -0.9555588960647583, "best_so_far": 0.09763296693563461}
+{"call": 62136, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7995696067810059, "best_so_far": 0.09763296693563461}
+{"call": 62137, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.3235623836517334, "best_so_far": 0.09763296693563461}
+{"call": 62138, "smiles": "Nc1cccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)c1", "score": -0.8484735488891602, "best_so_far": 0.09763296693563461}
+{"call": 62139, "smiles": "O=C(c1cccc(F)c1)N1CCC(Nc2ccccc2Br)CC1", "score": -0.9516201019287109, "best_so_far": 0.09763296693563461}
+{"call": 62140, "smiles": "O=C(c1cccc(F)c1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "score": -0.8361688852310181, "best_so_far": 0.09763296693563461}
+{"call": 62141, "smiles": "Cc1nc(N2CCN(C(=O)c3cccc(N)c3)CC2)nc2ccccc12", "score": -0.3987598419189453, "best_so_far": 0.09763296693563461}
+{"call": 62142, "smiles": "O=C(N[C@H]1CCO[C@@H]1c1ccc(F)cc1)[C@@H]1CC[C@H](F)C1", "score": -1.1900885105133057, "best_so_far": 0.09763296693563461}
+{"call": 62143, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9394208192825317, "best_so_far": 0.09763296693563461}
+{"call": 62144, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0559204816818237, "best_so_far": 0.09763296693563461}
+{"call": 62145, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1ccncc1Cl", "score": -0.910412609577179, "best_so_far": 0.09763296693563461}
+{"call": 62146, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "score": -1.1133426427841187, "best_so_far": 0.09763296693563461}
+{"call": 62147, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)o1", "score": -1.221117615699768, "best_so_far": 0.09763296693563461}
+{"call": 62148, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)s1", "score": -1.04481840133667, "best_so_far": 0.09763296693563461}
+{"call": 62149, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1587436199188232, "best_so_far": 0.09763296693563461}
+{"call": 62150, "smiles": "O=C(c1cccc(F)c1)N1CCN(Cc2ccccc2Br)CC1", "score": -1.0265989303588867, "best_so_far": 0.09763296693563461}
+{"call": 62151, "smiles": "O=C(c1ccc2ccc(O)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6923540830612183, "best_so_far": 0.09763296693563461}
+{"call": 62152, "smiles": "O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.064889669418335, "best_so_far": 0.09763296693563461}
+{"call": 62153, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6883084177970886, "best_so_far": 0.09763296693563461}
+{"call": 62154, "smiles": "Cc1ccc(C(=O)N[C@@H](C)Cc2ccc(Br)cc2)c(C)c1", "score": -1.0066243410110474, "best_so_far": 0.09763296693563461}
+{"call": 62155, "smiles": "C[C@@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(O)cc2)cc1", "score": -1.1531751155853271, "best_so_far": 0.09763296693563461}
+{"call": 62156, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@@H]1c1ccc(F)cc1)c1ccccc1Cl", "score": -0.8218773603439331, "best_so_far": 0.09763296693563461}
+{"call": 62157, "smiles": "O=C(NC1(c2ccc(F)cc2)CCC1)c1ccc(Br)nn1", "score": -0.8735119700431824, "best_so_far": 0.09763296693563461}
+{"call": 62158, "smiles": "C[C@@H]1CN(C(=O)N[C@@H]2CCC[C@@H](c3ccccc3)C2)CCCO1", "score": -1.4026025533676147, "best_so_far": 0.09763296693563461}
+{"call": 62159, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "score": -1.0072144269943237, "best_so_far": 0.09763296693563461}
+{"call": 62160, "smiles": "Cc1ccc(O)c(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c1", "score": -1.2445642948150635, "best_so_far": 0.09763296693563461}
+{"call": 62161, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "score": -1.0575032234191895, "best_so_far": 0.09763296693563461}
+{"call": 62162, "smiles": "Cc1cc(C)cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8994460701942444, "best_so_far": 0.09763296693563461}
+{"call": 62163, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.788562536239624, "best_so_far": 0.09763296693563461}
+{"call": 62164, "smiles": "Nc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.7567271590232849, "best_so_far": 0.09763296693563461}
+{"call": 62165, "smiles": "CCC(C)(C)C(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1", "score": -1.028562307357788, "best_so_far": 0.09763296693563461}
+{"call": 62166, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8301423192024231, "best_so_far": 0.09763296693563461}
+{"call": 62167, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCCC[C@H]1c1ccc(F)cc1", "score": -0.7328316569328308, "best_so_far": 0.09763296693563461}
+{"call": 62168, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.43513062596321106, "best_so_far": 0.09763296693563461}
+{"call": 62169, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.26475051045417786, "best_so_far": 0.09763296693563461}
+{"call": 62170, "smiles": "Nc1nc(N2CCN(C(=O)c3cccc(F)c3)CC2)nc2ccccc12", "score": -0.3393462300300598, "best_so_far": 0.09763296693563461}
+{"call": 62171, "smiles": "Cc1nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)nc2ccccc12", "score": -0.293663889169693, "best_so_far": 0.09763296693563461}
+{"call": 62172, "smiles": "O=C(c1cccc(O)c1)N1CCN(c2nc(O)c3ccccc3n2)CC1", "score": -0.5738311409950256, "best_so_far": 0.09763296693563461}
+{"call": 62173, "smiles": "Cc1cccc(C(=O)N2CCN(c3nc4ccc(C)cc4n3C)CC2)c1", "score": -0.42222657799720764, "best_so_far": 0.09763296693563461}
+{"call": 62174, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8260056376457214, "best_so_far": 0.09763296693563461}
+{"call": 62175, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.5545072555541992, "best_so_far": 0.09763296693563461}
+{"call": 62176, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5316069722175598, "best_so_far": 0.09763296693563461}
+{"call": 62177, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6913298964500427, "best_so_far": 0.09763296693563461}
+{"call": 62178, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1", "score": -0.7448891401290894, "best_so_far": 0.09763296693563461}
+{"call": 62179, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4c3)CC2)cc1", "score": -0.7123146653175354, "best_so_far": 0.09763296693563461}
+{"call": 62180, "smiles": "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.49133357405662537, "best_so_far": 0.09763296693563461}
+{"call": 62181, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7060622572898865, "best_so_far": 0.09763296693563461}
+{"call": 62182, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.7971222996711731, "best_so_far": 0.09763296693563461}
+{"call": 62183, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1", "score": -0.7844433784484863, "best_so_far": 0.09763296693563461}
+{"call": 62184, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(O)c(F)c2)CC1", "score": -0.7868493795394897, "best_so_far": 0.09763296693563461}
+{"call": 62185, "smiles": "O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.9450572729110718, "best_so_far": 0.09763296693563461}
+{"call": 62186, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.7876979112625122, "best_so_far": 0.09763296693563461}
+{"call": 62187, "smiles": "O=C(C[NH+]1CCc2ccccc2C1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7621644139289856, "best_so_far": 0.09763296693563461}
+{"call": 62188, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(F)c3)CC2)cc1", "score": -0.9577417373657227, "best_so_far": 0.09763296693563461}
+{"call": 62189, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(C)c(O)c3)CC2)cc1", "score": -0.9736076593399048, "best_so_far": 0.09763296693563461}
+{"call": 62190, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.560046911239624, "best_so_far": 0.09763296693563461}
+{"call": 62191, "smiles": "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.5304744243621826, "best_so_far": 0.09763296693563461}
+{"call": 62192, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.3022178113460541, "best_so_far": 0.09763296693563461}
+{"call": 62193, "smiles": "O=C(c1ccc(Cl)c2ccccc12)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5097600817680359, "best_so_far": 0.09763296693563461}
+{"call": 62194, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9760939478874207, "best_so_far": 0.09763296693563461}
+{"call": 62195, "smiles": "O=C(N[C@H]1CC[NH2+]C[C@@H]1c1ccc(Cl)cc1)c1ccccc1F", "score": -0.823677122592926, "best_so_far": 0.09763296693563461}
+{"call": 62196, "smiles": "O=C(Nc1ccccc1F)N1CC[NH2+]C[C@@H]1c1ccc(Cl)cc1", "score": -0.9639531373977661, "best_so_far": 0.09763296693563461}
+{"call": 62197, "smiles": "O=C(Nc1ccccc1F)N1CCOC[C@@H]1c1ccc(F)cc1", "score": -1.0625054836273193, "best_so_far": 0.09763296693563461}
+{"call": 62198, "smiles": "CC[NH+]1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "score": -0.9865124225616455, "best_so_far": 0.09763296693563461}
+{"call": 62199, "smiles": "CS(=O)(=O)[C@@H]1CCC[NH+](Cc2nc(-c3ccc(F)cc3)no2)C1", "score": -1.0399526357650757, "best_so_far": 0.09763296693563461}
+{"call": 62200, "smiles": "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.290671467781067, "best_so_far": 0.09763296693563461}
+{"call": 62201, "smiles": "O=C(Nc1ccc(Br)cc1)N1CCC[C@H](c2ccccc2F)C1", "score": -0.8863904476165771, "best_so_far": 0.09763296693563461}
+{"call": 62202, "smiles": "Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.980592668056488, "best_so_far": 0.09763296693563461}
+{"call": 62203, "smiles": "O=C(Nc1ccc(F)cc1)C(=O)N1CCC(C2=CCOCC2)CC1", "score": -1.105817198753357, "best_so_far": 0.09763296693563461}
+{"call": 62204, "smiles": "O=C(Nc1cccc(Cl)c1F)N1CCN(c2ccccc2)CC1", "score": -0.8440592288970947, "best_so_far": 0.09763296693563461}
+{"call": 62205, "smiles": "O=C(c1ccc(Cl)cc1Cl)N1CCC(Cc2ccccc2)CC1", "score": -0.8575835824012756, "best_so_far": 0.09763296693563461}
+{"call": 62206, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "score": -1.2643486261367798, "best_so_far": 0.09763296693563461}
+{"call": 62207, "smiles": "Cc1cc(CNC(=O)[C@H]([NH3+])Cc2ccccc2)ccc1F", "score": -1.3326315879821777, "best_so_far": 0.09763296693563461}
+{"call": 62208, "smiles": "O=C(Nc1cccc(Br)c1)N1CCCN(c2ccccc2)CC1", "score": -1.2284927368164062, "best_so_far": 0.09763296693563461}
+{"call": 62209, "smiles": "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "score": -1.0545945167541504, "best_so_far": 0.09763296693563461}
+{"call": 62210, "smiles": "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Br)cc1", "score": -1.2154828310012817, "best_so_far": 0.09763296693563461}
+{"call": 62211, "smiles": "Cc1ccc([C@@H]2OCC[C@@H]2NC(=O)c2cc(C)[nH]n2)cc1", "score": -1.1795754432678223, "best_so_far": 0.09763296693563461}
+{"call": 62212, "smiles": "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3019472360610962, "best_so_far": 0.09763296693563461}
+{"call": 62213, "smiles": "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cn1", "score": -1.213000774383545, "best_so_far": 0.09763296693563461}
+{"call": 62214, "smiles": "Nc1ccc(CNC(=O)c2coc3cccc(Cl)c23)cc1", "score": -1.0713603496551514, "best_so_far": 0.09763296693563461}
+{"call": 62215, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.1232362985610962, "best_so_far": 0.09763296693563461}
+{"call": 62216, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.1563047170639038, "best_so_far": 0.09763296693563461}
+{"call": 62217, "smiles": "CN1CCN(c2ccc(OCc3ccc(N)cc3)cc2)CC1", "score": -1.3657383918762207, "best_so_far": 0.09763296693563461}
+{"call": 62218, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9617053270339966, "best_so_far": 0.09763296693563461}
+{"call": 62219, "smiles": "Cc1ccc(-c2cc(NC(=O)c3cc(C)on3)n[nH]2)cc1", "score": -1.143226146697998, "best_so_far": 0.09763296693563461}
+{"call": 62220, "smiles": "Cc1ccc(C(=O)NCC(=O)c2cccc(F)c2)cc1", "score": -1.3887559175491333, "best_so_far": 0.09763296693563461}
+{"call": 62221, "smiles": "Nc1ccccc1NC(=O)N1CCN(c2cccc(F)c2)CC1", "score": -1.0046703815460205, "best_so_far": 0.09763296693563461}
+{"call": 62222, "smiles": "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ncccc1[O-]", "score": -1.2891725301742554, "best_so_far": 0.09763296693563461}
+{"call": 62223, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.1766465902328491, "best_so_far": 0.09763296693563461}
+{"call": 62224, "smiles": "CC1CCCN(C(O)=NC2CCCN2C(=O)Nc2ccc(Br)cc2)C1", "score": -0.7745680809020996, "best_so_far": 0.09763296693563461}
+{"call": 62225, "smiles": "CCNC(=O)C1CC[NH+]([C@@H](C)c2ccccc2O)CC1", "score": -1.2700892686843872, "best_so_far": 0.09763296693563461}
+{"call": 62226, "smiles": "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9446519613265991, "best_so_far": 0.09763296693563461}
+{"call": 62227, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Br)c1", "score": -1.047932744026184, "best_so_far": 0.09763296693563461}
+{"call": 62228, "smiles": "Cc1nn(C)cc1C(=O)N[C@H]1C[C@H](c2cccc(Br)c2)C1", "score": -0.7520596981048584, "best_so_far": 0.09763296693563461}
+{"call": 62229, "smiles": "O=C(Cc1ccccn1)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.322898030281067, "best_so_far": 0.09763296693563461}
+{"call": 62230, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599982500076294, "best_so_far": 0.09763296693563461}
+{"call": 62231, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.135452151298523, "best_so_far": 0.09763296693563461}
+{"call": 62232, "smiles": "Cc1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)o1", "score": -1.1204919815063477, "best_so_far": 0.09763296693563461}
+{"call": 62233, "smiles": "Nc1cc(Cl)ccc1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.139343023300171, "best_so_far": 0.09763296693563461}
+{"call": 62234, "smiles": "O=C(NCc1ccc(O)cc1)N1CCOC2(CCCC2)C1", "score": -1.5830222368240356, "best_so_far": 0.09763296693563461}
+{"call": 62235, "smiles": "O=C(Nc1ccc(F)cc1)N1CC[NH+](C2CCCCCC2)CC1", "score": -1.1381309032440186, "best_so_far": 0.09763296693563461}
+{"call": 62236, "smiles": "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)cc1", "score": -1.013445496559143, "best_so_far": 0.09763296693563461}
+{"call": 62237, "smiles": "O=C(Nc1ccc(F)cc1)N1CCCN(c2ccccc2)CC1", "score": -1.3164293766021729, "best_so_far": 0.09763296693563461}
+{"call": 62238, "smiles": "Cc1c(NC(=O)N2CCC[C@H]2c2ccccc2)cnn1C", "score": -1.032325029373169, "best_so_far": 0.09763296693563461}
+{"call": 62239, "smiles": "Cc1cccc(NC(=O)N2CCC(c3ccccc3)CC2)c1C", "score": -1.0211312770843506, "best_so_far": 0.09763296693563461}
+{"call": 62240, "smiles": "CN1C(=O)CC[C@H]1[NH+]1CCC(NC(=O)c2ccccc2)CC1", "score": -1.19684636592865, "best_so_far": 0.09763296693563461}
+{"call": 62241, "smiles": "Cc1ccc(C(=O)NC2CC[NH+]([C@H]3CCC[C@H](C)C3)CC2)cn1", "score": -0.9880841970443726, "best_so_far": 0.09763296693563461}
+{"call": 62242, "smiles": "O=C(N[C@@H]1CC12CCOCC2)N1CCC[C@H](c2ccccc2)C1", "score": -1.4278900623321533, "best_so_far": 0.09763296693563461}
+{"call": 62243, "smiles": "O=C(CCc1ccccc1)N1CCC(NC2CCCCC2)CC1", "score": -1.4884706735610962, "best_so_far": 0.09763296693563461}
+{"call": 62244, "smiles": "CC(C)C1CCN(C(=O)c2ccnc(-c3ccccc3)n2)CC1", "score": -0.8695243000984192, "best_so_far": 0.09763296693563461}
+{"call": 62245, "smiles": "O=C(Cc1ccccc1Br)N1CCC(Cc2ccccc2)CC1", "score": -1.3429549932479858, "best_so_far": 0.09763296693563461}
+{"call": 62246, "smiles": "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c(Cl)c1", "score": -0.9685505032539368, "best_so_far": 0.09763296693563461}
+{"call": 62247, "smiles": "Cc1ccc(C(=O)N2CCC[C@@H](Oc3ccccc3Cl)C2)cc1", "score": -1.1936590671539307, "best_so_far": 0.09763296693563461}
+{"call": 62248, "smiles": "O=C(c1ccccc1F)N1CCC[C@H](Cc2ccc(F)cc2)C1", "score": -1.0038508176803589, "best_so_far": 0.09763296693563461}
+{"call": 62249, "smiles": "O=C1CCCN1C[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1", "score": -1.0924631357192993, "best_so_far": 0.09763296693563461}
+{"call": 62250, "smiles": "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)cn1", "score": -1.0472439527511597, "best_so_far": 0.09763296693563461}
+{"call": 62251, "smiles": "O=C(Nc1ccccc1O)C1CCN(c2cccc(F)c2)CC1", "score": -1.059168815612793, "best_so_far": 0.09763296693563461}
+{"call": 62252, "smiles": "Cc1ccc(F)c(NC(=O)C2CC[NH+](C3CCOCC3)CC2)c1", "score": -1.1580615043640137, "best_so_far": 0.09763296693563461}
+{"call": 62253, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "score": -1.0942662954330444, "best_so_far": 0.09763296693563461}
+{"call": 62254, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0315264463424683, "best_so_far": 0.09763296693563461}
+{"call": 62255, "smiles": "Cc1ccc(CC(=O)Nc2ccc(C(N)=O)cc2)cc1", "score": -1.5180286169052124, "best_so_far": 0.09763296693563461}
+{"call": 62256, "smiles": "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.077173113822937, "best_so_far": 0.09763296693563461}
+{"call": 62257, "smiles": "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1)N1CC[C@@H](F)C1", "score": -1.1350388526916504, "best_so_far": 0.09763296693563461}
+{"call": 62258, "smiles": "C[C@@H](c1ccc(F)cc1)S(=O)(=O)NCc1ccccc1", "score": -1.5384336709976196, "best_so_far": 0.09763296693563461}
+{"call": 62259, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(I)cc2)CC1", "score": -0.9735921621322632, "best_so_far": 0.09763296693563461}
+{"call": 62260, "smiles": "C[NH+]1CC[C@@H](C(=O)N2CCC[C@@H]2Cc2ccc(F)cc2)C1", "score": -1.112501621246338, "best_so_far": 0.09763296693563461}
+{"call": 62261, "smiles": "Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)CC(=O)N4)CC2)cc1", "score": -0.983370304107666, "best_so_far": 0.09763296693563461}
+{"call": 62262, "smiles": "CC(C)C1CCN(C(=O)[C@@H]2CCC[C@@H](c3ccccc3)C2)CC1", "score": -1.0007175207138062, "best_so_far": 0.09763296693563461}
+{"call": 62263, "smiles": "O=C(c1cccc(F)c1F)N1CCC(Oc2ccccc2)CC1", "score": -1.049264669418335, "best_so_far": 0.09763296693563461}
+{"call": 62264, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "score": -1.1622977256774902, "best_so_far": 0.09763296693563461}
+{"call": 62265, "smiles": "O=C(c1ccc(F)cc1O)N1CCC(Oc2ccccc2)CC1", "score": -1.188270926475525, "best_so_far": 0.09763296693563461}
+{"call": 62266, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -1.0069677829742432, "best_so_far": 0.09763296693563461}
+{"call": 62267, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0435935258865356, "best_so_far": 0.09763296693563461}
+{"call": 62268, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0436023473739624, "best_so_far": 0.09763296693563461}
+{"call": 62269, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3cccc(Br)c3)C2)n[nH]1", "score": -0.9331461191177368, "best_so_far": 0.09763296693563461}
+{"call": 62270, "smiles": "Cc1ccccc1N1CCC[C@H](NC(=O)c2ccc(Cl)cc2)C1", "score": -0.9372786283493042, "best_so_far": 0.09763296693563461}
+{"call": 62271, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.8894575834274292, "best_so_far": 0.09763296693563461}
+{"call": 62272, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[C@@H](N2CCCC2=O)C1", "score": -1.0858436822891235, "best_so_far": 0.09763296693563461}
+{"call": 62273, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.0226640701293945, "best_so_far": 0.09763296693563461}
+{"call": 62274, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9259783625602722, "best_so_far": 0.09763296693563461}
+{"call": 62275, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(F)cc3)[nH]c2c1", "score": -1.2243868112564087, "best_so_far": 0.09763296693563461}
+{"call": 62276, "smiles": "Cc1cc(C(=O)N2CCC[C@@H]2Cc2ccc(Br)cc2)n[nH]1", "score": -1.0386806726455688, "best_so_far": 0.09763296693563461}
+{"call": 62277, "smiles": "Cc1ccc(C[NH+]2CCC(C(=O)N3CCOC[C@H]3C)CC2)cc1", "score": -1.202349305152893, "best_so_far": 0.09763296693563461}
+{"call": 62278, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(C)cc3)CC2)cc1", "score": -1.4832383394241333, "best_so_far": 0.09763296693563461}
+{"call": 62279, "smiles": "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.5185222625732422, "best_so_far": 0.09763296693563461}
+{"call": 62280, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "score": -1.0008187294006348, "best_so_far": 0.09763296693563461}
+{"call": 62281, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2865837812423706, "best_so_far": 0.09763296693563461}
+{"call": 62282, "smiles": "O=C(NC1CC[NH+]([C@H]2CCC[C@H](O)C2)CC1)c1ccc(F)cc1", "score": -1.1064257621765137, "best_so_far": 0.09763296693563461}
+{"call": 62283, "smiles": "C[C@@H]1CCC[C@@H]([NH+]2CCC(NC(=O)c3ccc(F)cc3)CC2)C1", "score": -0.9495889544487, "best_so_far": 0.09763296693563461}
+{"call": 62284, "smiles": "O=C(N[C@H]1CCC[NH+](C2CC(F)(F)C2)C1)c1ccccc1", "score": -1.356244444847107, "best_so_far": 0.09763296693563461}
+{"call": 62285, "smiles": "O=C(NC1CC[NH+](C2CC(F)(F)C2)CC1)c1ccccc1", "score": -1.237486481666565, "best_so_far": 0.09763296693563461}
+{"call": 62286, "smiles": "COc1ccc([C@H]2CCCN(C(=O)c3ccc(C)nc3)C2)cc1", "score": -1.0305129289627075, "best_so_far": 0.09763296693563461}
+{"call": 62287, "smiles": "O=C(c1ccccc1Cl)N1CCC[C@@H](Oc2ccc(F)cc2)C1", "score": -0.9772477149963379, "best_so_far": 0.09763296693563461}
+{"call": 62288, "smiles": "Nc1ccccc1C(=O)N1CCC[C@H](Cc2cccc(F)c2)C1", "score": -1.1155160665512085, "best_so_far": 0.09763296693563461}
+{"call": 62289, "smiles": "Cc1ccc(C[C@H]2CCCN(C(=O)c3ccccc3C)C2)cc1", "score": -1.1420018672943115, "best_so_far": 0.09763296693563461}
+{"call": 62290, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C1CCC2(CC2)C1", "score": -1.0701018571853638, "best_so_far": 0.09763296693563461}
+{"call": 62291, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8619120717048645, "best_so_far": 0.09763296693563461}
+{"call": 62292, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCC[C@H](O)C3)cc2)CC1", "score": -1.199561595916748, "best_so_far": 0.09763296693563461}
+{"call": 62293, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8692399263381958, "best_so_far": 0.09763296693563461}
+{"call": 62294, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8464823961257935, "best_so_far": 0.09763296693563461}
+{"call": 62295, "smiles": "CC1(F)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -0.9489030838012695, "best_so_far": 0.09763296693563461}
+{"call": 62296, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.8025113940238953, "best_so_far": 0.09763296693563461}
+{"call": 62297, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCc2ccccc21", "score": -0.8903760313987732, "best_so_far": 0.09763296693563461}
+{"call": 62298, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCc2sccc2C1", "score": -0.7700982093811035, "best_so_far": 0.09763296693563461}
+{"call": 62299, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8464983105659485, "best_so_far": 0.09763296693563461}
+{"call": 62300, "smiles": "CC1(F)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "score": -1.0099608898162842, "best_so_far": 0.09763296693563461}
+{"call": 62301, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.836885392665863, "best_so_far": 0.09763296693563461}
+{"call": 62302, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC[C@H](c2ccccc2F)C1", "score": -0.9657849669456482, "best_so_far": 0.09763296693563461}
+{"call": 62303, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.1290838718414307, "best_so_far": 0.09763296693563461}
+{"call": 62304, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.8283422589302063, "best_so_far": 0.09763296693563461}
+{"call": 62305, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Br)cc2)C1)c1ccccc1F", "score": -0.869332492351532, "best_so_far": 0.09763296693563461}
+{"call": 62306, "smiles": "O=C(c1ncccc1Br)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.841636061668396, "best_so_far": 0.09763296693563461}
+{"call": 62307, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.1522794961929321, "best_so_far": 0.09763296693563461}
+{"call": 62308, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.010651707649231, "best_so_far": 0.09763296693563461}
+{"call": 62309, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.934154212474823, "best_so_far": 0.09763296693563461}
+{"call": 62310, "smiles": "Cc1cc(C(=O)Nc2cnn(-c3cccc(F)c3)c2)n[nH]1", "score": -1.035143494606018, "best_so_far": 0.09763296693563461}
+{"call": 62311, "smiles": "Cc1cc(C(=O)Nc2cnn(-c3cccc(Br)c3)c2)no1", "score": -1.049716591835022, "best_so_far": 0.09763296693563461}
+{"call": 62312, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)n[nH]1", "score": -1.0287898778915405, "best_so_far": 0.09763296693563461}
+{"call": 62313, "smiles": "Cn1ccc(C(=O)Nc2nnc(-c3cccc(F)c3)s2)c1", "score": -0.9824771285057068, "best_so_far": 0.09763296693563461}
+{"call": 62314, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Cl", "score": -0.984455406665802, "best_so_far": 0.09763296693563461}
+{"call": 62315, "smiles": "Cc1ccccc1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.0227621793746948, "best_so_far": 0.09763296693563461}
+{"call": 62316, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.9969431757926941, "best_so_far": 0.09763296693563461}
+{"call": 62317, "smiles": "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.9633496999740601, "best_so_far": 0.09763296693563461}
+{"call": 62318, "smiles": "Cc1ccc(C(=O)NC2CC[NH+]([C@@H]3CCC[C@@H](C)C3)CC2)cn1", "score": -0.974951982498169, "best_so_far": 0.09763296693563461}
+{"call": 62319, "smiles": "CC1([NH+]2CCC(NC(=O)c3ccc(F)nc3)CC2)CCCCC1", "score": -0.9971035718917847, "best_so_far": 0.09763296693563461}
+{"call": 62320, "smiles": "C[C@H]1CCC[C@@H]([NH+]2CCC(NC(=O)c3ccc(F)cc3)CC2)C1", "score": -0.9889355301856995, "best_so_far": 0.09763296693563461}
+{"call": 62321, "smiles": "Cc1ccc(C(=O)NC2CC[NH+]([C@@H]3CCC[C@H](C)C3)CC2)cn1", "score": -0.9930744767189026, "best_so_far": 0.09763296693563461}
+{"call": 62322, "smiles": "Cc1ccc(O[C@@H]2CCCN(C(=O)c3ccccc3Cl)C2)cc1", "score": -1.0751844644546509, "best_so_far": 0.09763296693563461}
+{"call": 62323, "smiles": "Nc1ccccc1C(=O)N1CCC[C@@H](Oc2ccc(Cl)cc2)C1", "score": -1.0346975326538086, "best_so_far": 0.09763296693563461}
+{"call": 62324, "smiles": "Cc1ccccc1C(=O)N1CCC[C@@H](Oc2ccc(N)cc2)C1", "score": -1.2895640134811401, "best_so_far": 0.09763296693563461}
+{"call": 62325, "smiles": "Cc1ccc(O[C@@H]2CCCN(C(=O)c3ccccc3Cl)C2)cc1", "score": -1.1958829164505005, "best_so_far": 0.09763296693563461}
+{"call": 62326, "smiles": "Cc1ccc(CC2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "score": -1.4840142726898193, "best_so_far": 0.09763296693563461}
+{"call": 62327, "smiles": "C[NH+]1CCN(c2cccc(NC(=O)c3ccccc3Cl)c2)CC1", "score": -1.006119966506958, "best_so_far": 0.09763296693563461}
+{"call": 62328, "smiles": "O=C(NC1(c2ccc(Br)cc2)CCC1)N1CCC[C@@H](O)C1", "score": -1.2075599431991577, "best_so_far": 0.09763296693563461}
+{"call": 62329, "smiles": "O=C(Nc1ccccc1F)N1CCC(c2ccc(F)cc2)CC1", "score": -0.9724884629249573, "best_so_far": 0.09763296693563461}
+{"call": 62330, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.2255581617355347, "best_so_far": 0.09763296693563461}
+{"call": 62331, "smiles": "O=C(Nc1cccnc1)[C@H]1CCN(c2ccc(Br)cc2)C1=O", "score": -0.970845639705658, "best_so_far": 0.09763296693563461}
+{"call": 62332, "smiles": "Cc1cnccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9991574883460999, "best_so_far": 0.09763296693563461}
+{"call": 62333, "smiles": "Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1F", "score": -0.8066658973693848, "best_so_far": 0.09763296693563461}
+{"call": 62334, "smiles": "O=C(CCc1cccc(F)c1)NCc1ccc(Cl)cc1Cl", "score": -0.9693476557731628, "best_so_far": 0.09763296693563461}
+{"call": 62335, "smiles": "O=C(CSc1ccccc1)Nc1ccc2c(c1)OCCO2", "score": -1.508188009262085, "best_so_far": 0.09763296693563461}
+{"call": 62336, "smiles": "O=C(c1ccc2nc(O)[nH]c2c1)N1CCCN(c2ccc(F)cc2)CC1", "score": -0.622587263584137, "best_so_far": 0.09763296693563461}
+{"call": 62337, "smiles": "O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)c(Cl)c1", "score": -0.6891524195671082, "best_so_far": 0.09763296693563461}
+{"call": 62338, "smiles": "CC(C)(C)CC(=O)NC1CCN(C(=O)c2ccccc2)CC1", "score": -1.4336717128753662, "best_so_far": 0.09763296693563461}
+{"call": 62339, "smiles": "O=C(NCc1ccc(F)c(Br)c1)c1ccc2[nH]ccc2c1", "score": -0.880151093006134, "best_so_far": 0.09763296693563461}
+{"call": 62340, "smiles": "C[C@H]1CCN(C(=O)c2ccc(C(=O)N3CCCCC3)cc2)C1", "score": -1.1846270561218262, "best_so_far": 0.09763296693563461}
+{"call": 62341, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "score": -1.238400936126709, "best_so_far": 0.09763296693563461}
+{"call": 62342, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)on1", "score": -1.0068215131759644, "best_so_far": 0.09763296693563461}
+{"call": 62343, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)C1CCOCC1", "score": -0.8877083659172058, "best_so_far": 0.09763296693563461}
+{"call": 62344, "smiles": "O=C(Cc1ccccc1)NC[C@H](O)Cc1cccc(Br)c1", "score": -1.4883912801742554, "best_so_far": 0.09763296693563461}
+{"call": 62345, "smiles": "C[NH+]1CCC[C@H](CNC(=O)NC2CCCCC2)C1", "score": -1.6494498252868652, "best_so_far": 0.09763296693563461}
+{"call": 62346, "smiles": "O=C(NCc1ccc(Br)cc1)c1cc2c([nH]c1=O)CCCC2", "score": -0.8125448226928711, "best_so_far": 0.09763296693563461}
+{"call": 62347, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1", "score": -0.8738744854927063, "best_so_far": 0.09763296693563461}
+{"call": 62348, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.363290548324585, "best_so_far": 0.09763296693563461}
+{"call": 62349, "smiles": "Cc1ccc(C)c(NC(=O)c2ccc(N3CCCCC3)cc2)c1", "score": -1.0890883207321167, "best_so_far": 0.09763296693563461}
+{"call": 62350, "smiles": "O=C(Nc1ncccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.7990133166313171, "best_so_far": 0.09763296693563461}
+{"call": 62351, "smiles": "O=C(O)c1ccc(COCc2ccccc2)cc1", "score": -1.6904538869857788, "best_so_far": 0.09763296693563461}
+{"call": 62352, "smiles": "CC(C)C1CCN(C(=O)[C@H]2CCC[C@H](c3ccccc3)C2)CC1", "score": -1.1233693361282349, "best_so_far": 0.09763296693563461}
+{"call": 62353, "smiles": "Cc1ccc(NCc2ccc(N3CCCCC3)cc2)cc1Cl", "score": -1.2237368822097778, "best_so_far": 0.09763296693563461}
+{"call": 62354, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cn1", "score": -0.9715182185173035, "best_so_far": 0.09763296693563461}
+{"call": 62355, "smiles": "Nc1ccc(C(=O)NCc2cc3ccccc3o2)cc1Cl", "score": -1.0248432159423828, "best_so_far": 0.09763296693563461}
+{"call": 62356, "smiles": "O=C(O)CN1CCC[C@H](NC(=O)c2ccc(F)cc2)C1", "score": -1.467694878578186, "best_so_far": 0.09763296693563461}
+{"call": 62357, "smiles": "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1cccc(N)c1", "score": -1.3897461891174316, "best_so_far": 0.09763296693563461}
+{"call": 62358, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCCN(c2ccc(F)cc2)CC1", "score": -0.8472599983215332, "best_so_far": 0.09763296693563461}
+{"call": 62359, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.63592129945755, "best_so_far": 0.09763296693563461}
+{"call": 62360, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(O)cc4)CC3)ccc2o1", "score": -0.8499271273612976, "best_so_far": 0.09763296693563461}
+{"call": 62361, "smiles": "O=C(c1ccc2nc(O)oc2c1)N1CCCN(c2ccc(F)cc2)CC1", "score": -0.6890010237693787, "best_so_far": 0.09763296693563461}
+{"call": 62362, "smiles": "O=C(NCc1ccc(Cl)c(Br)c1)c1cc2ccccc2o1", "score": -0.9158923625946045, "best_so_far": 0.09763296693563461}
+{"call": 62363, "smiles": "Cc1cc(NC(=O)c2ccn(C3CCCC3)n2)ccc1Cl", "score": -1.010897159576416, "best_so_far": 0.09763296693563461}
+{"call": 62364, "smiles": "Nc1ccc(CNC(=O)c2ccc3[nH]ccc3c2)cc1Cl", "score": -0.9288429617881775, "best_so_far": 0.09763296693563461}
+{"call": 62365, "smiles": "Cc1ccc(CNC(=O)c2cc3cnccc3o2)cc1F", "score": -1.0539696216583252, "best_so_far": 0.09763296693563461}
+{"call": 62366, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.9041678309440613, "best_so_far": 0.09763296693563461}
+{"call": 62367, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1140382289886475, "best_so_far": 0.09763296693563461}
+{"call": 62368, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "score": -1.2916815280914307, "best_so_far": 0.09763296693563461}
+{"call": 62369, "smiles": "O=C(NC1(c2ccc(Br)cc2)CC1)N1CCCC[C@H](O)C1", "score": -1.1986819505691528, "best_so_far": 0.09763296693563461}
+{"call": 62370, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.8903667330741882, "best_so_far": 0.09763296693563461}
+{"call": 62371, "smiles": "Cc1ccc(C(=O)N2CCCC(C(O)=NCc3ccccc3)C2)cc1", "score": -1.156923770904541, "best_so_far": 0.09763296693563461}
+{"call": 62372, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9595105051994324, "best_so_far": 0.09763296693563461}
+{"call": 62373, "smiles": "O=C(NCc1ccccc1)N[C@H]1CCC[C@@H](O)C1", "score": -1.7272485494613647, "best_so_far": 0.09763296693563461}
+{"call": 62374, "smiles": "[NH3+]c1ccc(NC(=O)c2ccc(Br)cc2)c(C(=O)[O-])c1", "score": -1.0656726360321045, "best_so_far": 0.09763296693563461}
+{"call": 62375, "smiles": "Cc1ccc(C(=O)NCCCc2ccc(Br)cc2)cc1F", "score": -1.0810602903366089, "best_so_far": 0.09763296693563461}
+{"call": 62376, "smiles": "CC(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C)cc1", "score": -1.051719307899475, "best_so_far": 0.09763296693563461}
+{"call": 62377, "smiles": "O=C(NCCCc1ccc(F)cc1)c1ccc(F)c(Br)c1", "score": -0.9573545455932617, "best_so_far": 0.09763296693563461}
+{"call": 62378, "smiles": "C[C@@H]1C[C@@H](C(=O)NC2CC(c3ccc(Br)cc3)C2)CCO1", "score": -1.138756275177002, "best_so_far": 0.09763296693563461}
+{"call": 62379, "smiles": "C[C@@H]1CCCCCN1C(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1", "score": -0.9506637454032898, "best_so_far": 0.09763296693563461}
+{"call": 62380, "smiles": "Cc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3)on2)no1", "score": -1.110006332397461, "best_so_far": 0.09763296693563461}
+{"call": 62381, "smiles": "CCc1ccc(C(=O)NC(C)C(O)=NC2CCCCC2)cc1", "score": -1.3094637393951416, "best_so_far": 0.09763296693563461}
+{"call": 62382, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CCc2[nH]ncc2C1", "score": -0.8030754327774048, "best_so_far": 0.09763296693563461}
+{"call": 62383, "smiles": "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)c1cc2ccccc2[nH]1", "score": -1.1222647428512573, "best_so_far": 0.09763296693563461}
+{"call": 62384, "smiles": "O=C(NCc1ccc(F)c(Br)c1)N1CC[NH+]2CCC[C@@H]2C1", "score": -0.7442063093185425, "best_so_far": 0.09763296693563461}
+{"call": 62385, "smiles": "Nc1ccc(C(=O)NCc2nc3ccccc3o2)cc1Cl", "score": -0.9222647547721863, "best_so_far": 0.09763296693563461}
+{"call": 62386, "smiles": "CC(=O)N1CCN(C(=O)[C@@H]2CCC[NH+]2C2CCCCC2)CC1", "score": -1.047205924987793, "best_so_far": 0.09763296693563461}
+{"call": 62387, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(C3CCCCC3)C2=O)cn1", "score": -1.0028986930847168, "best_so_far": 0.09763296693563461}
+{"call": 62388, "smiles": "O=C(NC1CCOCC1)N1CCCN(c2cccc(Cl)c2)CC1", "score": -1.154038429260254, "best_so_far": 0.09763296693563461}
+{"call": 62389, "smiles": "O=C(Nc1ccc(C2CCCCC2)cc1)c1ccc(F)cc1F", "score": -0.8757853507995605, "best_so_far": 0.09763296693563461}
+{"call": 62390, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2[nH]1", "score": -0.5021904110908508, "best_so_far": 0.09763296693563461}
+{"call": 62391, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6347305178642273, "best_so_far": 0.09763296693563461}
+{"call": 62392, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2s1", "score": -0.4242900013923645, "best_so_far": 0.09763296693563461}
+{"call": 62393, "smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCCN(c2ccc(F)cc2)CC1", "score": -0.9381493926048279, "best_so_far": 0.09763296693563461}
+{"call": 62394, "smiles": "O=C(c1ccc(O)cc1)N1CCCN(Cc2ccccc2)CC1", "score": -1.5172202587127686, "best_so_far": 0.09763296693563461}
+{"call": 62395, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2s1", "score": -0.41621822118759155, "best_so_far": 0.09763296693563461}
+{"call": 62396, "smiles": "O=C(c1ccc(Br)cc1)N1CCCN(Cc2ccccc2)CC1", "score": -1.2325471639633179, "best_so_far": 0.09763296693563461}
+{"call": 62397, "smiles": "O=C(c1ccc2c(c1)CCCN2)N1CCCN(c2ccc(F)cc2)CC1", "score": -0.6564616560935974, "best_so_far": 0.09763296693563461}
+{"call": 62398, "smiles": "O=C(NCc1ccc(F)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "score": -0.8987293243408203, "best_so_far": 0.09763296693563461}
+{"call": 62399, "smiles": "O=C(NCc1ccc(O)c(Cl)c1)[C@H]1C[C@H]1C1CCOCC1", "score": -1.0784883499145508, "best_so_far": 0.09763296693563461}
+{"call": 62400, "smiles": "Cc1cc(C(=O)NC[C@@H]2C[C@@H]2C2CCOCC2)ccc1O", "score": -1.2293980121612549, "best_so_far": 0.09763296693563461}
+{"call": 62401, "smiles": "O=C(NCc1ccc(O)c(F)c1)[C@H]1C[C@H]1C1CCOCC1", "score": -1.1803635358810425, "best_so_far": 0.09763296693563461}
+{"call": 62402, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2nc[nH]c2c1", "score": -0.8842516541481018, "best_so_far": 0.09763296693563461}
+{"call": 62403, "smiles": "Cc1cc(CC(=O)NCc2ccc(Br)c(N)c2)no1", "score": -1.1838221549987793, "best_so_far": 0.09763296693563461}
+{"call": 62404, "smiles": "O=C(NCc1ccc(Br)c(Cl)c1)N1CCc2sccc2C1", "score": -0.6584853529930115, "best_so_far": 0.09763296693563461}
+{"call": 62405, "smiles": "Cc1cc(C(=O)NCc2ccc3[nH]cnc3c2)ccc1Br", "score": -0.9619793891906738, "best_so_far": 0.09763296693563461}
+{"call": 62406, "smiles": "O=C(c1ccc(Cl)cc1)N1CCCN(Cc2ccccc2)CC1", "score": -1.4052821397781372, "best_so_far": 0.09763296693563461}
+{"call": 62407, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc4nc(C)oc4c3)CC2)cc1", "score": -0.7250418066978455, "best_so_far": 0.09763296693563461}
+{"call": 62408, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1", "score": -0.9962767362594604, "best_so_far": 0.09763296693563461}
+{"call": 62409, "smiles": "CC(C)N1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "score": -0.7672105431556702, "best_so_far": 0.09763296693563461}
+{"call": 62410, "smiles": "Cc1ccc(C(=O)N2CCC[NH+](Cc3ccccc3)CC2)cc1", "score": -1.4291131496429443, "best_so_far": 0.09763296693563461}
+{"call": 62411, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2[nH]1", "score": -0.49284669756889343, "best_so_far": 0.09763296693563461}
+{"call": 62412, "smiles": "O=C(c1ccc(Cl)cc1)N1CCCN(Cc2ccccc2)CC1", "score": -1.2667409181594849, "best_so_far": 0.09763296693563461}
+{"call": 62413, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1", "score": -1.0085108280181885, "best_so_far": 0.09763296693563461}
+{"call": 62414, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1F", "score": -0.8124974370002747, "best_so_far": 0.09763296693563461}
+{"call": 62415, "smiles": "Nc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(F)c1", "score": -0.8937249779701233, "best_so_far": 0.09763296693563461}
+{"call": 62416, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Br)cc1O", "score": -0.8408103585243225, "best_so_far": 0.09763296693563461}
+{"call": 62417, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)C[C@@H]2C)cc1", "score": -1.0799850225448608, "best_so_far": 0.09763296693563461}
+{"call": 62418, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "score": -1.0436053276062012, "best_so_far": 0.09763296693563461}
+{"call": 62419, "smiles": "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9640955328941345, "best_so_far": 0.09763296693563461}
+{"call": 62420, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1CCCC[C@@H]1O", "score": -1.1118714809417725, "best_so_far": 0.09763296693563461}
+{"call": 62421, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.0053393840789795, "best_so_far": 0.09763296693563461}
+{"call": 62422, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6603918075561523, "best_so_far": 0.09763296693563461}
+{"call": 62423, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc4oc(C)nc4c3)CC2)cc1", "score": -0.7093753814697266, "best_so_far": 0.09763296693563461}
+{"call": 62424, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(Cl)cc4)CC3)ccc2o1", "score": -0.5800507664680481, "best_so_far": 0.09763296693563461}
+{"call": 62425, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc4oc(C)nc4c3)CC2)cc1", "score": -0.721598207950592, "best_so_far": 0.09763296693563461}
+{"call": 62426, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2s1", "score": -0.43046751618385315, "best_so_far": 0.09763296693563461}
+{"call": 62427, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6578682661056519, "best_so_far": 0.09763296693563461}
+{"call": 62428, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(Cl)cc4)CC3)ccc2[nH]1", "score": -0.4540272355079651, "best_so_far": 0.09763296693563461}
+{"call": 62429, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.6578061580657959, "best_so_far": 0.09763296693563461}
+{"call": 62430, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1", "score": -0.9844089150428772, "best_so_far": 0.09763296693563461}
+{"call": 62431, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(Cl)cc4)CC3)cc2[nH]1", "score": -0.4531305432319641, "best_so_far": 0.09763296693563461}
+{"call": 62432, "smiles": "Cc1ccc(N2CCCN(C(=O)c3ccc4oc(C)nc4c3)CC2)cc1", "score": -0.7158627510070801, "best_so_far": 0.09763296693563461}
+{"call": 62433, "smiles": "O=C(c1ccc2nc(O)[nH]c2c1)N1CCCN(c2ccc(F)cc2)CC1", "score": -0.6162793636322021, "best_so_far": 0.09763296693563461}
+{"call": 62434, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.630871057510376, "best_so_far": 0.09763296693563461}
+{"call": 62435, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2s1", "score": -0.4028836488723755, "best_so_far": 0.09763296693563461}
+{"call": 62436, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2[nH]1", "score": -0.5968619585037231, "best_so_far": 0.09763296693563461}
+{"call": 62437, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6294341683387756, "best_so_far": 0.09763296693563461}
+{"call": 62438, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.6590183973312378, "best_so_far": 0.09763296693563461}
+{"call": 62439, "smiles": "Cn1ncc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc21", "score": -0.5552592873573303, "best_so_far": 0.09763296693563461}
+{"call": 62440, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6467017531394958, "best_so_far": 0.09763296693563461}
+{"call": 62441, "smiles": "Cc1nc2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)ccc2o1", "score": -0.6295728087425232, "best_so_far": 0.09763296693563461}
+{"call": 62442, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCCN(c2ccc(F)cc2)CC1", "score": -0.8537089228630066, "best_so_far": 0.09763296693563461}
+{"call": 62443, "smiles": "O=C(c1ccc2c(c1)OCCO2)N1CCCN(c2ccc(F)cc2)CC1", "score": -0.8525842428207397, "best_so_far": 0.09763296693563461}
+{"call": 62444, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2s1", "score": -0.42962074279785156, "best_so_far": 0.09763296693563461}
+{"call": 62445, "smiles": "Cn1ccc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc21", "score": -0.6467403769493103, "best_so_far": 0.09763296693563461}
+{"call": 62446, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2[nH]cnc2c1", "score": -0.8838945031166077, "best_so_far": 0.09763296693563461}
+{"call": 62447, "smiles": "O=C(NCc1ccc(F)c(F)c1)c1ccc2[nH]ccc2c1", "score": -0.9743790626525879, "best_so_far": 0.09763296693563461}
+{"call": 62448, "smiles": "O=C(NCc1ccc([O-])c(F)c1)c1cc2ccccc2[nH]1", "score": -1.0834641456604004, "best_so_far": 0.09763296693563461}
+{"call": 62449, "smiles": "O=C(NCc1ccc(F)c(Cl)c1)c1csc2ccccc12", "score": -0.8040578961372375, "best_so_far": 0.09763296693563461}
+{"call": 62450, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2[nH]1", "score": -0.4917154014110565, "best_so_far": 0.09763296693563461}
+{"call": 62451, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.6308863759040833, "best_so_far": 0.09763296693563461}
+{"call": 62452, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2o1", "score": -0.6552272439002991, "best_so_far": 0.09763296693563461}
+{"call": 62453, "smiles": "Cc1nc2ccc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)cc2s1", "score": -0.42486488819122314, "best_so_far": 0.09763296693563461}
+{"call": 62454, "smiles": "Cc1nc(-c2ccc(NC(=O)C[C@H](C)N(C)C)cc2)no1", "score": -1.14421808719635, "best_so_far": 0.09763296693563461}
+{"call": 62455, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2[nH]1", "score": -0.9675606489181519, "best_so_far": 0.09763296693563461}
+{"call": 62456, "smiles": "CC1CC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)on3)CC2)O1", "score": -1.0473732948303223, "best_so_far": 0.09763296693563461}
+{"call": 62457, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1O", "score": -1.1458059549331665, "best_so_far": 0.09763296693563461}
+{"call": 62458, "smiles": "CCC(C)(C)C(=O)N1CCC(NC(=O)C2CCOCC2)CC1", "score": -1.3228614330291748, "best_so_far": 0.09763296693563461}
+{"call": 62459, "smiles": "Fc1ccc(Cc2cc(Nc3ccc(F)cc3)ncn2)cc1", "score": -1.0661183595657349, "best_so_far": 0.09763296693563461}
+{"call": 62460, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)o1", "score": -0.9596563577651978, "best_so_far": 0.09763296693563461}
+{"call": 62461, "smiles": "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(F)cc1", "score": -1.1239489316940308, "best_so_far": 0.09763296693563461}
+{"call": 62462, "smiles": "O=C(Cc1ccccc1)Nc1ccc(-c2ccc(F)cc2)cc1", "score": -1.3819137811660767, "best_so_far": 0.09763296693563461}
+{"call": 62463, "smiles": "O=C(Nc1ccc(C(F)(F)F)cc1)N1CC[S+]([O-])CC1", "score": -1.2488659620285034, "best_so_far": 0.09763296693563461}
+{"call": 62464, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0147807598114014, "best_so_far": 0.09763296693563461}
+{"call": 62465, "smiles": "O=C1Cc2cc(C(=O)NCC3CCCCC3)ccc2N1", "score": -1.441584587097168, "best_so_far": 0.09763296693563461}
+{"call": 62466, "smiles": "CC1CC[NH+](Cc2ccc(CN3CC[NH+](C)CC3)cc2)CC1", "score": -1.4215900897979736, "best_so_far": 0.09763296693563461}
+{"call": 62467, "smiles": "Nc1ccc(NC(=O)c2ccc(-c3ccccc3F)cc2)cc1", "score": -1.055626630783081, "best_so_far": 0.09763296693563461}
+{"call": 62468, "smiles": "Cc1ccc(CNC(=O)c2ccc3c(c2)nnn3C)cc1", "score": -0.9719618558883667, "best_so_far": 0.09763296693563461}
+{"call": 62469, "smiles": "Cc1ccccc1-c1noc(CC(=O)Nc2ccc(F)cc2)n1", "score": -1.0367974042892456, "best_so_far": 0.09763296693563461}
+{"call": 62470, "smiles": "C[NH+]1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "score": -1.2169893980026245, "best_so_far": 0.09763296693563461}
+{"call": 62471, "smiles": "Cc1nc2ccc(C(=O)NCc3cccc(Cl)c3)cc2[nH]1", "score": -0.8775284886360168, "best_so_far": 0.09763296693563461}
+{"call": 62472, "smiles": "O=C(Cc1ccc(Br)cc1)NC[C@@H](O)C[NH+]1CCCCC1", "score": -1.4824941158294678, "best_so_far": 0.09763296693563461}
+{"call": 62473, "smiles": "Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1", "score": -0.9812491536140442, "best_so_far": 0.09763296693563461}
+{"call": 62474, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.200791358947754, "best_so_far": 0.09763296693563461}
+{"call": 62475, "smiles": "CC1CC[NH+](CCCC(=O)NCc2ccc(I)cc2)CC1", "score": -1.4398980140686035, "best_so_far": 0.09763296693563461}
+{"call": 62476, "smiles": "c1ccc(CN2CCN(Cc3cccc4cccnc34)CC2)cc1", "score": -1.1815708875656128, "best_so_far": 0.09763296693563461}
+{"call": 62477, "smiles": "O=C(Nc1ccc(-n2cccn2)cc1)c1cc2ccccc2o1", "score": -1.1932666301727295, "best_so_far": 0.09763296693563461}
+{"call": 62478, "smiles": "Cc1ccc(N2CCC(COc3ccc(F)cc3)CC2)nn1", "score": -1.087554931640625, "best_so_far": 0.09763296693563461}
+{"call": 62479, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)no1", "score": -1.1387578248977661, "best_so_far": 0.09763296693563461}
+{"call": 62480, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0088157653808594, "best_so_far": 0.09763296693563461}
+{"call": 62481, "smiles": "Fc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.1818764209747314, "best_so_far": 0.09763296693563461}
+{"call": 62482, "smiles": "O=C(N[C@H]1C[C@H](c2cccc(Br)c2)C1)c1ccc(F)cc1", "score": -1.0116183757781982, "best_so_far": 0.09763296693563461}
+{"call": 62483, "smiles": "O=C(CCc1ccccc1)Nc1ccc(N2CCSCC2)nc1", "score": -1.3551677465438843, "best_so_far": 0.09763296693563461}
+{"call": 62484, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "score": -1.0947954654693604, "best_so_far": 0.09763296693563461}
+{"call": 62485, "smiles": "CN1CCN(c2ccc(OCc3ccc(Br)cc3)cc2)CC1", "score": -1.3536465167999268, "best_so_far": 0.09763296693563461}
+{"call": 62486, "smiles": "O=C(Cc1ccccc1)NC[C@@H](O)Cc1ccc(Br)cc1", "score": -1.4884289503097534, "best_so_far": 0.09763296693563461}
+{"call": 62487, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1O)c1ccc(O)cc1", "score": -1.4224964380264282, "best_so_far": 0.09763296693563461}
+{"call": 62488, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Br)cc2)co1", "score": -1.1877449750900269, "best_so_far": 0.09763296693563461}
+{"call": 62489, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2cccc(F)c2)C1", "score": -1.1285724639892578, "best_so_far": 0.09763296693563461}
+{"call": 62490, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2cccc(Br)c2)no1", "score": -1.0085606575012207, "best_so_far": 0.09763296693563461}
+{"call": 62491, "smiles": "Cn1cc(C(=O)N2CCC[C@@H]2Cc2cccc(F)c2)cn1", "score": -1.0913364887237549, "best_so_far": 0.09763296693563461}
+{"call": 62492, "smiles": "Cc1cccc(CNc2ccccc2N2CC[NH+](C)CC2)c1", "score": -1.302423357963562, "best_so_far": 0.09763296693563461}
+{"call": 62493, "smiles": "Cc1cc(C(=O)Nc2cn[nH]c2-c2ccc(Cl)cc2)n[nH]1", "score": -0.8613651394844055, "best_so_far": 0.09763296693563461}
+{"call": 62494, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(F)c1", "score": -1.036947250366211, "best_so_far": 0.09763296693563461}
+{"call": 62495, "smiles": "Nc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1", "score": -1.3329473733901978, "best_so_far": 0.09763296693563461}
+{"call": 62496, "smiles": "O=C(CC1CCOCC1)Nc1ccc(N2CCOC2=O)cc1", "score": -1.5178248882293701, "best_so_far": 0.09763296693563461}
+{"call": 62497, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.378546953201294, "best_so_far": 0.09763296693563461}
+{"call": 62498, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -1.075111985206604, "best_so_far": 0.09763296693563461}
+{"call": 62499, "smiles": "Nc1ccc(C(=O)NC2CCN(c3ccccc3F)CC2)cc1", "score": -0.9819425344467163, "best_so_far": 0.09763296693563461}
+{"call": 62500, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "score": -1.0647162199020386, "best_so_far": 0.09763296693563461}
+{"call": 62501, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0811710357666016, "best_so_far": 0.09763296693563461}
+{"call": 62502, "smiles": "Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)o3)CC2)cc1", "score": -1.4714454412460327, "best_so_far": 0.09763296693563461}
+{"call": 62503, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(Br)cc2)CC1", "score": -1.0533355474472046, "best_so_far": 0.09763296693563461}
+{"call": 62504, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1", "score": -1.3440032005310059, "best_so_far": 0.09763296693563461}
+{"call": 62505, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9899967908859253, "best_so_far": 0.09763296693563461}
+{"call": 62506, "smiles": "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6997974514961243, "best_so_far": 0.09763296693563461}
+{"call": 62507, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3O)CC2)cc1", "score": -1.2092539072036743, "best_so_far": 0.09763296693563461}
+{"call": 62508, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.7352442741394043, "best_so_far": 0.09763296693563461}
+{"call": 62509, "smiles": "Cc1cccc(C[C@@H](O)CNC(=O)c2ccc(O)cc2)c1", "score": -1.5303303003311157, "best_so_far": 0.09763296693563461}
+{"call": 62510, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Br", "score": -0.8798673152923584, "best_so_far": 0.09763296693563461}
+{"call": 62511, "smiles": "Cc1cccc(NC(=O)c2ccc(N3CCCC3=O)cc2)c1", "score": -1.2396104335784912, "best_so_far": 0.09763296693563461}
+{"call": 62512, "smiles": "Fc1ccc(CNC2CCN(c3cccc(F)c3)CC2)cc1", "score": -1.1487334966659546, "best_so_far": 0.09763296693563461}
+{"call": 62513, "smiles": "C[C@@H]1CN(C(=O)Nc2ccc(C(C)(C)C)cc2)CCCO1", "score": -1.433523416519165, "best_so_far": 0.09763296693563461}
+{"call": 62514, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "score": -1.2830885648727417, "best_so_far": 0.09763296693563461}
+{"call": 62515, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1", "score": -1.0582717657089233, "best_so_far": 0.09763296693563461}
+{"call": 62516, "smiles": "O=C(NC[C@H](O)Cc1cccc(Cl)c1)c1ccc(O)cc1", "score": -1.4289475679397583, "best_so_far": 0.09763296693563461}
+{"call": 62517, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -0.8251996636390686, "best_so_far": 0.09763296693563461}
+{"call": 62518, "smiles": "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -1.1320562362670898, "best_so_far": 0.09763296693563461}
+{"call": 62519, "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "score": -0.9351139068603516, "best_so_far": 0.09763296693563461}
+{"call": 62520, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)cc1", "score": -0.9990563988685608, "best_so_far": 0.09763296693563461}
+{"call": 62521, "smiles": "Cc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1Cl", "score": -0.8174868226051331, "best_so_far": 0.09763296693563461}
+{"call": 62522, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "score": -0.851258397102356, "best_so_far": 0.09763296693563461}
+{"call": 62523, "smiles": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "score": -0.6695521473884583, "best_so_far": 0.09763296693563461}
+{"call": 62524, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F", "score": -0.7886961698532104, "best_so_far": 0.09763296693563461}
+{"call": 62525, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -0.9998568892478943, "best_so_far": 0.09763296693563461}
+{"call": 62526, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "score": -0.812553346157074, "best_so_far": 0.09763296693563461}
+{"call": 62527, "smiles": "O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.1707402467727661, "best_so_far": 0.09763296693563461}
+{"call": 62528, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.252765417098999, "best_so_far": 0.09763296693563461}
+{"call": 62529, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(Cl)c2)o1", "score": -1.2292686700820923, "best_so_far": 0.09763296693563461}
+{"call": 62530, "smiles": "O=C(Nc1ccc(N2CCOC2=O)cc1)c1cccc(Cl)c1", "score": -1.1834325790405273, "best_so_far": 0.09763296693563461}
+{"call": 62531, "smiles": "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "score": -0.8890566825866699, "best_so_far": 0.09763296693563461}
+{"call": 62532, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2cccc(Cl)c2)no1", "score": -1.1479427814483643, "best_so_far": 0.09763296693563461}
+{"call": 62533, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Br)cc1", "score": -1.1584721803665161, "best_so_far": 0.09763296693563461}
+{"call": 62534, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.1600624322891235, "best_so_far": 0.09763296693563461}
+{"call": 62535, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)cc1", "score": -1.0351468324661255, "best_so_far": 0.09763296693563461}
+{"call": 62536, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.4734039306640625, "best_so_far": 0.09763296693563461}
+{"call": 62537, "smiles": "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.9421955943107605, "best_so_far": 0.09763296693563461}
+{"call": 62538, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12", "score": -0.5704474449157715, "best_so_far": 0.09763296693563461}
+{"call": 62539, "smiles": "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2Cl)CC1", "score": -0.8531862497329712, "best_so_far": 0.09763296693563461}
+{"call": 62540, "smiles": "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "score": -0.6661994457244873, "best_so_far": 0.09763296693563461}
+{"call": 62541, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2cccc(Cl)c2)no1", "score": -1.0334925651550293, "best_so_far": 0.09763296693563461}
+{"call": 62542, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3cccc(F)c3)s2)s1", "score": -0.7557057738304138, "best_so_far": 0.09763296693563461}
+{"call": 62543, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2cccc(Br)c2)no1", "score": -0.9992817044258118, "best_so_far": 0.09763296693563461}
+{"call": 62544, "smiles": "Cc1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)no1", "score": -0.7906539440155029, "best_so_far": 0.09763296693563461}
+{"call": 62545, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1csc2ccccc12", "score": -0.8107861280441284, "best_so_far": 0.09763296693563461}
+{"call": 62546, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "score": -1.4525362253189087, "best_so_far": 0.09763296693563461}
+{"call": 62547, "smiles": "C[C@@H]1CCCCN1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9015589356422424, "best_so_far": 0.09763296693563461}
+{"call": 62548, "smiles": "Nc1ccccc1C(=O)N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "score": -1.1409695148468018, "best_so_far": 0.09763296693563461}
+{"call": 62549, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c1", "score": -0.8034349679946899, "best_so_far": 0.09763296693563461}
+{"call": 62550, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.5903916358947754, "best_so_far": 0.09763296693563461}
+{"call": 62551, "smiles": "O=C(c1ccc2ncc(Br)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4750210642814636, "best_so_far": 0.09763296693563461}
+{"call": 62552, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6932886838912964, "best_so_far": 0.09763296693563461}
+{"call": 62553, "smiles": "O=C(c1ccc(Cl)cc1)N1CCNCC1", "score": -1.6348280906677246, "best_so_far": 0.09763296693563461}
+{"call": 62554, "smiles": "CC(C)(C)[C@H](O)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -0.9202918410301208, "best_so_far": 0.09763296693563461}
+{"call": 62555, "smiles": "O=C(c1ccc(Br)cc1)N1CCNCC1", "score": -1.579376459121704, "best_so_far": 0.09763296693563461}
+{"call": 62556, "smiles": "CC(C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F", "score": -0.6102124452590942, "best_so_far": 0.09763296693563461}
+{"call": 62557, "smiles": "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "score": -0.6711485981941223, "best_so_far": 0.09763296693563461}
+{"call": 62558, "smiles": "Cc1ccc(C)c(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1", "score": -0.8765575885772705, "best_so_far": 0.09763296693563461}
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+{"call": 62560, "smiles": "Cc1ccc(CC(=O)N2CCN(c3ccc(C)c(N)c3)CC2)cc1", "score": -0.8888234496116638, "best_so_far": 0.09763296693563461}
+{"call": 62561, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2cccc(Br)c2)no1", "score": -1.0085610151290894, "best_so_far": 0.09763296693563461}
+{"call": 62562, "smiles": "Cn1ccc(C(=O)Nc2ccnn2-c2cccc(Cl)c2)n1", "score": -0.9601519107818604, "best_so_far": 0.09763296693563461}
+{"call": 62563, "smiles": "Cc1cccc(-c2csc(NC(=O)c3ccn(C)n3)n2)c1", "score": -1.0509551763534546, "best_so_far": 0.09763296693563461}
+{"call": 62564, "smiles": "Cn1cc(C(=O)Nc2ccnn2-c2cccc(Cl)c2)cn1", "score": -0.978763222694397, "best_so_far": 0.09763296693563461}
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+{"call": 62569, "smiles": "Cc1cccc(-n2nccc2NC(=O)c2ccn(C)n2)c1", "score": -1.104110598564148, "best_so_far": 0.09763296693563461}
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+{"call": 62571, "smiles": "Cc1cc(C(=O)Nc2cnnn2-c2cccc(Cl)c2)no1", "score": -1.0154216289520264, "best_so_far": 0.09763296693563461}
+{"call": 62572, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2cccc(Br)c2)no1", "score": -1.119069218635559, "best_so_far": 0.09763296693563461}
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+{"call": 62574, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "score": -0.9215575456619263, "best_so_far": 0.09763296693563461}
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+{"call": 62576, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9942425489425659, "best_so_far": 0.09763296693563461}
+{"call": 62577, "smiles": "O=C(N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccccc1F", "score": -1.0304771661758423, "best_so_far": 0.09763296693563461}
+{"call": 62578, "smiles": "Nc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0811697244644165, "best_so_far": 0.09763296693563461}
+{"call": 62579, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.1176674365997314, "best_so_far": 0.09763296693563461}
+{"call": 62580, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0355658531188965, "best_so_far": 0.09763296693563461}
+{"call": 62581, "smiles": "O=CNC1CCOCC1", "score": -2.0374984741210938, "best_so_far": 0.09763296693563461}
+{"call": 62582, "smiles": "CNC(=O)NCc1ccccc1", "score": -1.914202094078064, "best_so_far": 0.09763296693563461}
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+{"call": 62584, "smiles": "c1ccccc1", "score": -2.216958999633789, "best_so_far": 0.09763296693563461}
+{"call": 62585, "smiles": "CNCc1ccccc1", "score": -2.079355478286743, "best_so_far": 0.09763296693563461}
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+{"call": 62587, "smiles": "c1ccc(CN2CCNCC2)cc1", "score": -1.8709614276885986, "best_so_far": 0.09763296693563461}
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+{"call": 62589, "smiles": "Fc1ccccc1", "score": -2.098660945892334, "best_so_far": 0.09763296693563461}
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+{"call": 62591, "smiles": "OCc1ccccc1", "score": -2.082206964492798, "best_so_far": 0.09763296693563461}
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+{"call": 62596, "smiles": "NC(=O)c1ccc(F)cc1", "score": -1.8852269649505615, "best_so_far": 0.09763296693563461}
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+{"call": 62677, "smiles": "CC(C)(C)[NH+]1CCC2(CCN(C(=O)c3ccc4c(c3)CC4)C2)CC1", "score": -0.8577427864074707, "best_so_far": 0.09763296693563461}
+{"call": 62678, "smiles": "CC(C)(C)[NH+]1CCC2(CCN(C(=O)c3ccc4c(c3)CC4)C2)CC1", "score": -0.8743685483932495, "best_so_far": 0.09763296693563461}
+{"call": 62679, "smiles": "CC(C)(C)[NH+]1CCC2(CCN(C=O)C2)CC1", "score": -1.7326381206512451, "best_so_far": 0.09763296693563461}
+{"call": 62680, "smiles": "CC(C)(C)[NH+]1CCC2(CCN(C=O)C2)CC1", "score": -1.6808934211730957, "best_so_far": 0.09763296693563461}
+{"call": 62681, "smiles": "Cc1ccc(C(=O)N2CC[NH+](C)CC2)o1", "score": -1.6877405643463135, "best_so_far": 0.09763296693563461}
+{"call": 62682, "smiles": "Cc1nc(C[NH+]2CCN(C=O)CC2)cs1", "score": -1.6966544389724731, "best_so_far": 0.09763296693563461}
+{"call": 62683, "smiles": "CC1=CC=C1C(=O)N1CC[NH+](C)CC1", "score": -1.6978508234024048, "best_so_far": 0.09763296693563461}
+{"call": 62684, "smiles": "Cc1ncc(C[NH+]2CCN(C=O)CC2)s1", "score": -1.6478047370910645, "best_so_far": 0.09763296693563461}
+{"call": 62685, "smiles": "C[NH+]1CCN(C=O)CC1", "score": -1.9966567754745483, "best_so_far": 0.09763296693563461}
+{"call": 62686, "smiles": "Cc1nc(C[NH+]2CCN(C=O)CC2)cs1", "score": -1.6492340564727783, "best_so_far": 0.09763296693563461}
+{"call": 62687, "smiles": "CC1=NC(C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)=C1", "score": -1.2715510129928589, "best_so_far": 0.09763296693563461}
+{"call": 62688, "smiles": "C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.5718268156051636, "best_so_far": 0.09763296693563461}
+{"call": 62689, "smiles": "NC(=O)c1csc(-c2ccc(F)cc2)n1", "score": -1.320594072341919, "best_so_far": 0.09763296693563461}
+{"call": 62690, "smiles": "NC(=O)c1csc(-c2ccc(F)cc2)n1", "score": -1.3205875158309937, "best_so_far": 0.09763296693563461}
+{"call": 62691, "smiles": "NC(=O)c1csc(-c2ccc(F)cc2)n1", "score": -1.3205907344818115, "best_so_far": 0.09763296693563461}
+{"call": 62692, "smiles": "NC(=O)c1csc(-c2ccc(F)cc2)n1", "score": -1.3218631744384766, "best_so_far": 0.09763296693563461}
+{"call": 62693, "smiles": "NC(=O)c1csc(-c2ccc(F)cc2)n1", "score": -1.320583462715149, "best_so_far": 0.09763296693563461}
+{"call": 62694, "smiles": "Cc1ccc(NC(=O)c2cscn2)cc1", "score": -1.6911017894744873, "best_so_far": 0.09763296693563461}
+{"call": 62695, "smiles": "NC(=O)c1csc(-c2ccc(F)cc2)n1", "score": -1.3217220306396484, "best_so_far": 0.09763296693563461}
+{"call": 62696, "smiles": "NC(=O)c1csc(-c2ccc(Cl)cc2)n1", "score": -1.2427242994308472, "best_so_far": 0.09763296693563461}
+{"call": 62697, "smiles": "NC(=O)c1cscn1", "score": -2.0000123977661133, "best_so_far": 0.09763296693563461}
+{"call": 62698, "smiles": "NC(=O)c1csc(-c2ccc(F)cc2)n1", "score": -1.4505202770233154, "best_so_far": 0.09763296693563461}
+{"call": 62699, "smiles": "O=C(Nc1ccc(F)cc1)c1cscn1", "score": -1.661787986755371, "best_so_far": 0.09763296693563461}
+{"call": 62700, "smiles": "Cc1ccc(-c2nc(C(N)=O)cs2)cc1", "score": -1.4159783124923706, "best_so_far": 0.09763296693563461}
+{"call": 62701, "smiles": "Cn1ccc(C2CCN(C(N)=O)CC2)n1", "score": -1.469483494758606, "best_so_far": 0.09763296693563461}
+{"call": 62702, "smiles": "Cn1ccc(C2CCN(C(N)=O)CC2)n1", "score": -1.471656322479248, "best_so_far": 0.09763296693563461}
+{"call": 62703, "smiles": "Cn1ccc(C2CCN(C(N)=O)CC2)n1", "score": -1.471683382987976, "best_so_far": 0.09763296693563461}
+{"call": 62704, "smiles": "Cc1ccc(C(=O)NC2CCNCC2)s1", "score": -1.651731252670288, "best_so_far": 0.09763296693563461}
+{"call": 62705, "smiles": "CC(C)(C)c1ccc2c(c1)CCN(C=O)C2", "score": -1.4365791082382202, "best_so_far": 0.09763296693563461}
+{"call": 62706, "smiles": "CC(C)(C)c1ccc2c(c1)CCN(C=O)C2", "score": -1.4710023403167725, "best_so_far": 0.09763296693563461}
+{"call": 62707, "smiles": "CC(C)(C)c1ccc2c(c1)CCN(C=O)C2", "score": -1.4765894412994385, "best_so_far": 0.09763296693563461}
+{"call": 62708, "smiles": "CC(C)(C)c1ccc2c(c1)CCN(C=O)C2", "score": -1.4765986204147339, "best_so_far": 0.09763296693563461}
+{"call": 62709, "smiles": "Nc1ccc(NC(=O)N2CCOC[C@@H]2c2ccccc2F)cc1", "score": -1.0964089632034302, "best_so_far": 0.09763296693563461}
+{"call": 62710, "smiles": "O=C(Nc1ncccc1F)N1CCO[C@@H](c2ccc(F)cc2)C1", "score": -0.9718160629272461, "best_so_far": 0.09763296693563461}
+{"call": 62711, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "score": -1.3126130104064941, "best_so_far": 0.09763296693563461}
+{"call": 62712, "smiles": "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -1.0525627136230469, "best_so_far": 0.09763296693563461}
+{"call": 62713, "smiles": "Cn1cc(C(=O)NCc2ccc(Br)cc2)c2ccccc21", "score": -0.9716039896011353, "best_so_far": 0.09763296693563461}
+{"call": 62714, "smiles": "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "score": -1.032800555229187, "best_so_far": 0.09763296693563461}
+{"call": 62715, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -0.9814850091934204, "best_so_far": 0.09763296693563461}
+{"call": 62716, "smiles": "CC(C)(C)C(=O)N1CCC(NC(=O)c2cccs2)CC1", "score": -1.2656290531158447, "best_so_far": 0.09763296693563461}
+{"call": 62717, "smiles": "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9172461032867432, "best_so_far": 0.09763296693563461}
+{"call": 62718, "smiles": "O=C(N[C@@H]1CC[NH2+]C[C@@H]1c1ccccc1)c1ccc(F)cc1Cl", "score": -0.8044751882553101, "best_so_far": 0.09763296693563461}
+{"call": 62719, "smiles": "O=C(Cc1ccc(I)cc1)NCc1ccc2nc[nH]c2c1", "score": -1.0950759649276733, "best_so_far": 0.09763296693563461}
+{"call": 62720, "smiles": "O=C(CCc1ccccc1)N[C@@H]1CCO[C@H](c2ccccc2)C1", "score": -1.540642499923706, "best_so_far": 0.09763296693563461}
+{"call": 62721, "smiles": "Cc1cc(C(=O)NCc2cc3ccccc3o2)ccc1F", "score": -1.2516555786132812, "best_so_far": 0.09763296693563461}
+{"call": 62722, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "score": -1.104544758796692, "best_so_far": 0.09763296693563461}
+{"call": 62723, "smiles": "C[NH+]1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)C1", "score": -1.1292812824249268, "best_so_far": 0.09763296693563461}
+{"call": 62724, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCO[C@H]2c2cccc(Br)c2)C1", "score": -1.1247384548187256, "best_so_far": 0.09763296693563461}
+{"call": 62725, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ncccc12", "score": -0.46621817350387573, "best_so_far": 0.09763296693563461}
+{"call": 62726, "smiles": "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1csc(C2CCCCC2)n1", "score": -0.8313831686973572, "best_so_far": 0.09763296693563461}
+{"call": 62727, "smiles": "O=C1Cc2cc(C(=O)NCC3CCCCC3)ccc2N1", "score": -1.4449392557144165, "best_so_far": 0.09763296693563461}
+{"call": 62728, "smiles": "CCCCCCNC(=O)CC(=O)N1CCC(c2ccccc2)CC1", "score": -1.4771655797958374, "best_so_far": 0.09763296693563461}
+{"call": 62729, "smiles": "[NH2+]c1ccccc1OC1CCN(C(=O)c2ccc(Br)cc2)CC1", "score": -1.1323705911636353, "best_so_far": 0.09763296693563461}
+{"call": 62730, "smiles": "O=C(N[C@H]1CCC[C@@H](c2ccccc2)C1)c1ccc(F)cc1O", "score": -1.0591470003128052, "best_so_far": 0.09763296693563461}
+{"call": 62731, "smiles": "CC(C)C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "score": -0.6462429761886597, "best_so_far": 0.09763296693563461}
+{"call": 62732, "smiles": "O=C(Nc1ccc(F)cc1F)N1CC[NH+](C2CCCCC2)CC1", "score": -0.8142880201339722, "best_so_far": 0.09763296693563461}
+{"call": 62733, "smiles": "Cc1ccc(NC(=O)[C@@H]2CCN(c3ccccc3)C2=O)cc1", "score": -1.2273659706115723, "best_so_far": 0.09763296693563461}
+{"call": 62734, "smiles": "O=C(CCCc1ccc(Br)cc1)NCc1ccc(F)cn1", "score": -1.247970700263977, "best_so_far": 0.09763296693563461}
+{"call": 62735, "smiles": "O=C(Nc1ccccc1F)N1CCOC[C@@H]1c1ccc(Cl)cc1", "score": -1.0098459720611572, "best_so_far": 0.09763296693563461}
+{"call": 62736, "smiles": "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.056688904762268, "best_so_far": 0.09763296693563461}
+{"call": 62737, "smiles": "O=C(c1ccc(Cl)cc1)N1CCCN(CC2CCCCC2)CC1", "score": -1.1622352600097656, "best_so_far": 0.09763296693563461}
+{"call": 62738, "smiles": "C[C@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "score": -1.3264068365097046, "best_so_far": 0.09763296693563461}
+{"call": 62739, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "score": -1.0909956693649292, "best_so_far": 0.09763296693563461}
+{"call": 62740, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "score": -1.0203931331634521, "best_so_far": 0.09763296693563461}
+{"call": 62741, "smiles": "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.276144027709961, "best_so_far": 0.09763296693563461}
+{"call": 62742, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)[nH]n1", "score": -0.9394453167915344, "best_so_far": 0.09763296693563461}
+{"call": 62743, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "score": -1.0133814811706543, "best_so_far": 0.09763296693563461}
+{"call": 62744, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Br)cc2)C1", "score": -1.215614676475525, "best_so_far": 0.09763296693563461}
+{"call": 62745, "smiles": "O=C(Nc1ccccc1O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1033716201782227, "best_so_far": 0.09763296693563461}
+{"call": 62746, "smiles": "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3F)C2)cc1", "score": -1.0481613874435425, "best_so_far": 0.09763296693563461}
+{"call": 62747, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)n1", "score": -0.9492965340614319, "best_so_far": 0.09763296693563461}
+{"call": 62748, "smiles": "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1cnc(-c2ccccc2)s1", "score": -1.0325837135314941, "best_so_far": 0.09763296693563461}
+{"call": 62749, "smiles": "O=C(Nc1ccc(F)cc1F)C1CCN(c2ccccc2)CC1", "score": -1.065904140472412, "best_so_far": 0.09763296693563461}
+{"call": 62750, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)cc1", "score": -1.0134673118591309, "best_so_far": 0.09763296693563461}
+{"call": 62751, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1Cl", "score": -0.9471954107284546, "best_so_far": 0.09763296693563461}
+{"call": 62752, "smiles": "O=C(NCc1ccccc1)Nc1ccc(F)cn1", "score": -1.628771424293518, "best_so_far": 0.09763296693563461}
+{"call": 62753, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCC(OCC(F)F)CC1", "score": -0.8620534539222717, "best_so_far": 0.09763296693563461}
+{"call": 62754, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(Br)c1", "score": -0.9505103826522827, "best_so_far": 0.09763296693563461}
+{"call": 62755, "smiles": "C[NH+]1CCC(C(=O)NC2CC(c3ccc(F)cc3)C2)CC1", "score": -1.096490502357483, "best_so_far": 0.09763296693563461}
+{"call": 62756, "smiles": "Cc1ccc(NC(=O)N2CCC[NH+](C3CCOCC3)CC2)cn1", "score": -1.2587031126022339, "best_so_far": 0.09763296693563461}
+{"call": 62757, "smiles": "O=C(NC1CC[NH+](CCC(F)(F)F)CC1)[C@@H]1CC12CCC2", "score": -1.0987873077392578, "best_so_far": 0.09763296693563461}
+{"call": 62758, "smiles": "O=C(NC[C@@H]1CC2(CCC2)CO1)[C@@H]1CCC12CCC2", "score": -1.6206384897232056, "best_so_far": 0.09763296693563461}
+{"call": 62759, "smiles": "Cn1cc(C2CCN(C(=O)N[C@@H]3CC34CCC4)CC2)cn1", "score": -1.0914543867111206, "best_so_far": 0.09763296693563461}
+{"call": 62760, "smiles": "Cc1cc(N2CCC(NC(=O)[C@H]3CC[NH+](C)C3)CC2)no1", "score": -1.1825411319732666, "best_so_far": 0.09763296693563461}
+{"call": 62761, "smiles": "Cc1ccc(-c2ccc(C(=O)N[C@H]3CCCC[C@@H]3[NH3+])cc2)cc1", "score": -1.0775314569473267, "best_so_far": 0.09763296693563461}
+{"call": 62762, "smiles": "Cc1ccccc1C(=O)Nc1ccc(-c2ccc(F)cc2)nc1", "score": -1.0039070844650269, "best_so_far": 0.09763296693563461}
+{"call": 62763, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9456561803817749, "best_so_far": 0.09763296693563461}
+{"call": 62764, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "score": -1.1777700185775757, "best_so_far": 0.09763296693563461}
+{"call": 62765, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1238642930984497, "best_so_far": 0.09763296693563461}
+{"call": 62766, "smiles": "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Br)cc2)n[nH]1", "score": -1.126333475112915, "best_so_far": 0.09763296693563461}
+{"call": 62767, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)no1", "score": -1.1354457139968872, "best_so_far": 0.09763296693563461}
+{"call": 62768, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1F)c1ccc(O)cc1", "score": -0.9812610149383545, "best_so_far": 0.09763296693563461}
+{"call": 62769, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1665469408035278, "best_so_far": 0.09763296693563461}
+{"call": 62770, "smiles": "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -1.0565179586410522, "best_so_far": 0.09763296693563461}
+{"call": 62771, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1cccc(F)c1", "score": -1.1064708232879639, "best_so_far": 0.09763296693563461}
+{"call": 62772, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.2324860095977783, "best_so_far": 0.09763296693563461}
+{"call": 62773, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8254896402359009, "best_so_far": 0.09763296693563461}
+{"call": 62774, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0955485105514526, "best_so_far": 0.09763296693563461}
+{"call": 62775, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "score": -1.096561074256897, "best_so_far": 0.09763296693563461}
+{"call": 62776, "smiles": "Nc1ccc(CC2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.1257203817367554, "best_so_far": 0.09763296693563461}
+{"call": 62777, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Br)cc1", "score": -1.1872384548187256, "best_so_far": 0.09763296693563461}
+{"call": 62778, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)c3cc(C)on3)C2)cc1", "score": -1.2203607559204102, "best_so_far": 0.09763296693563461}
+{"call": 62779, "smiles": "C[C@H]1C[NH2+]CC[C@H]1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "score": -0.9586861729621887, "best_so_far": 0.09763296693563461}
+{"call": 62780, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "score": -0.8272073268890381, "best_so_far": 0.09763296693563461}
+{"call": 62781, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "score": -0.9599882960319519, "best_so_far": 0.09763296693563461}
+{"call": 62782, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.2708542346954346, "best_so_far": 0.09763296693563461}
+{"call": 62783, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nc1", "score": -0.9238231778144836, "best_so_far": 0.09763296693563461}
+{"call": 62784, "smiles": "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(Cl)cc2)nc1", "score": -0.9395135641098022, "best_so_far": 0.09763296693563461}
+{"call": 62785, "smiles": "O=C(Nc1cccc(Br)c1)c1ccc(-c2ccccc2)nc1O", "score": -0.9375004172325134, "best_so_far": 0.09763296693563461}
+{"call": 62786, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "score": -1.162125825881958, "best_so_far": 0.09763296693563461}
+{"call": 62787, "smiles": "O=C(Nc1ccccc1)C1CCN(c2ccccc2)C(=O)C1", "score": -1.4244076013565063, "best_so_far": 0.09763296693563461}
+{"call": 62788, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "score": -1.0536082983016968, "best_so_far": 0.09763296693563461}
+{"call": 62789, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9001588821411133, "best_so_far": 0.09763296693563461}
+{"call": 62790, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "score": -1.0480198860168457, "best_so_far": 0.09763296693563461}
+{"call": 62791, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)on2)n1", "score": -1.085056185722351, "best_so_far": 0.09763296693563461}
+{"call": 62792, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(O)cc3)n2)no1", "score": -1.2359400987625122, "best_so_far": 0.09763296693563461}
+{"call": 62793, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(C2CCOCC2)cc1", "score": -0.9607294797897339, "best_so_far": 0.09763296693563461}
+{"call": 62794, "smiles": "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1F", "score": -1.043416142463684, "best_so_far": 0.09763296693563461}
+{"call": 62795, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](C3CCOCC3)C2)c(C)c1", "score": -1.2251356840133667, "best_so_far": 0.09763296693563461}
+{"call": 62796, "smiles": "O=C(Nc1cc2ccccc2s1)c1cc(C2CCOCC2)on1", "score": -1.0933083295822144, "best_so_far": 0.09763296693563461}
+{"call": 62797, "smiles": "O=C(Nc1ccc(I)cc1)c1ccc(N2CCCC2=O)cc1", "score": -1.0273295640945435, "best_so_far": 0.09763296693563461}
+{"call": 62798, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)cn1", "score": -1.0751501321792603, "best_so_far": 0.09763296693563461}
+{"call": 62799, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.9228975772857666, "best_so_far": 0.09763296693563461}
+{"call": 62800, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.165403127670288, "best_so_far": 0.09763296693563461}
+{"call": 62801, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "score": -0.8753660321235657, "best_so_far": 0.09763296693563461}
+{"call": 62802, "smiles": "Cc1ccc(C(=O)NCC(=O)c2ccc(Cl)cc2)cc1", "score": -1.308104395866394, "best_so_far": 0.09763296693563461}
+{"call": 62803, "smiles": "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "score": -1.3757288455963135, "best_so_far": 0.09763296693563461}
+{"call": 62804, "smiles": "Nc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.3039798736572266, "best_so_far": 0.09763296693563461}
+{"call": 62805, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "score": -1.078202247619629, "best_so_far": 0.09763296693563461}
+{"call": 62806, "smiles": "O=C(Nc1ccccc1Cl)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.8325669765472412, "best_so_far": 0.09763296693563461}
+{"call": 62807, "smiles": "Cc1ccccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "score": -1.143081784248352, "best_so_far": 0.09763296693563461}
+{"call": 62808, "smiles": "O=C(c1ccc(Br)cc1)N1CCC(Oc2ccccc2F)CC1", "score": -0.9818395376205444, "best_so_far": 0.09763296693563461}
+{"call": 62809, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.070305347442627, "best_so_far": 0.09763296693563461}
+{"call": 62810, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.1854774951934814, "best_so_far": 0.09763296693563461}
+{"call": 62811, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "score": -1.1372604370117188, "best_so_far": 0.09763296693563461}
+{"call": 62812, "smiles": "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "score": -1.0315399169921875, "best_so_far": 0.09763296693563461}
+{"call": 62813, "smiles": "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "score": -0.9203435778617859, "best_so_far": 0.09763296693563461}
+{"call": 62814, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "score": -1.0723165273666382, "best_so_far": 0.09763296693563461}
+{"call": 62815, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.171779990196228, "best_so_far": 0.09763296693563461}
+{"call": 62816, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1O", "score": -1.004679560661316, "best_so_far": 0.09763296693563461}
+{"call": 62817, "smiles": "Cc1ccc([C@H]2C[C@H](NC(=O)c3ccc(C)nn3)C2)cc1", "score": -1.0132132768630981, "best_so_far": 0.09763296693563461}
+{"call": 62818, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -1.0416555404663086, "best_so_far": 0.09763296693563461}
+{"call": 62819, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9394740462303162, "best_so_far": 0.09763296693563461}
+{"call": 62820, "smiles": "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -0.9907972812652588, "best_so_far": 0.09763296693563461}
+{"call": 62821, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -0.9244982004165649, "best_so_far": 0.09763296693563461}
+{"call": 62822, "smiles": "C[NH+]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0336190462112427, "best_so_far": 0.09763296693563461}
+{"call": 62823, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.1036882400512695, "best_so_far": 0.09763296693563461}
+{"call": 62824, "smiles": "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0112948417663574, "best_so_far": 0.09763296693563461}
+{"call": 62825, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nc1", "score": -1.004042625427246, "best_so_far": 0.09763296693563461}
+{"call": 62826, "smiles": "Cc1cc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)n(C)n1", "score": -0.8261167407035828, "best_so_far": 0.09763296693563461}
+{"call": 62827, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)nn1", "score": -0.8949555158615112, "best_so_far": 0.09763296693563461}
+{"call": 62828, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "score": -0.9394100308418274, "best_so_far": 0.09763296693563461}
+{"call": 62829, "smiles": "Cc1cccc(NC(=O)N2CCCN(c3ccccc3)CC2)c1", "score": -1.4050995111465454, "best_so_far": 0.09763296693563461}
+{"call": 62830, "smiles": "O=C(Nc1cccc(Cl)c1)c1ccc(-c2ccccc2)nc1O", "score": -1.0728905200958252, "best_so_far": 0.09763296693563461}
+{"call": 62831, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1cccc(F)c1", "score": -1.074851155281067, "best_so_far": 0.09763296693563461}
+{"call": 62832, "smiles": "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1cccc(F)c1", "score": -1.0759364366531372, "best_so_far": 0.09763296693563461}
+{"call": 62833, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(F)c1", "score": -1.142952799797058, "best_so_far": 0.09763296693563461}
+{"call": 62834, "smiles": "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)nc1", "score": -0.7556599378585815, "best_so_far": 0.09763296693563461}
+{"call": 62835, "smiles": "O=C(N[C@H]1CCCC[C@H]1O)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.9990718960762024, "best_so_far": 0.09763296693563461}
+{"call": 62836, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -0.9949877858161926, "best_so_far": 0.09763296693563461}
+{"call": 62837, "smiles": "Cc1ccc(O)c(C(=O)Nc2ccc(N3CCCCC3)cc2)c1", "score": -1.2703006267547607, "best_so_far": 0.09763296693563461}
+{"call": 62838, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(Br)cn3)CC2)cc1", "score": -1.0122184753417969, "best_so_far": 0.09763296693563461}
+{"call": 62839, "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "score": -1.2344521284103394, "best_so_far": 0.09763296693563461}
+{"call": 62840, "smiles": "Cc1cc(Cl)ccc1C[NH+]1CCN(C(=O)c2ccccc2)CC1", "score": -1.1375824213027954, "best_so_far": 0.09763296693563461}
+{"call": 62841, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2F)CC1", "score": -0.8882463574409485, "best_so_far": 0.09763296693563461}
+{"call": 62842, "smiles": "C[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(N)cc2)CC1", "score": -1.0978455543518066, "best_so_far": 0.09763296693563461}
+{"call": 62843, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.27328360080719, "best_so_far": 0.09763296693563461}
+{"call": 62844, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(O)c1", "score": -1.2766776084899902, "best_so_far": 0.09763296693563461}
+{"call": 62845, "smiles": "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1cccc(Br)c1", "score": -1.204978108406067, "best_so_far": 0.09763296693563461}
+{"call": 62846, "smiles": "CC(C)CC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.2941737174987793, "best_so_far": 0.09763296693563461}
+{"call": 62847, "smiles": "O=C(NCc1cccc(Cl)c1)c1cc2ccc(Br)cc2[nH]1", "score": -0.8750594854354858, "best_so_far": 0.09763296693563461}
+{"call": 62848, "smiles": "C[C@@H]1CCC[NH+](CC(=O)Nc2ccc(N3CCSCC3)cc2)C1", "score": -1.220057487487793, "best_so_far": 0.09763296693563461}
+{"call": 62849, "smiles": "CC1(C)CC[C@@H](NC(=O)c2ccc(-n3cccn3)cc2)C1", "score": -1.352308750152588, "best_so_far": 0.09763296693563461}
+{"call": 62850, "smiles": "C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.0596694946289062, "best_so_far": 0.09763296693563461}
+{"call": 62851, "smiles": "O=C(C[C@H]1COc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.0118920803070068, "best_so_far": 0.09763296693563461}
+{"call": 62852, "smiles": "CC(=O)N1CCC(C(=O)N2CCC(c3ccccc3)CC2)C1", "score": -1.281761646270752, "best_so_far": 0.09763296693563461}
+{"call": 62853, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1475517749786377, "best_so_far": 0.09763296693563461}
+{"call": 62854, "smiles": "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "score": -1.4636573791503906, "best_so_far": 0.09763296693563461}
+{"call": 62855, "smiles": "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)o1", "score": -1.2188113927841187, "best_so_far": 0.09763296693563461}
+{"call": 62856, "smiles": "Cc1cc(F)ccc1NC(=O)NCC1CCCC1", "score": -1.5132828950881958, "best_so_far": 0.09763296693563461}
+{"call": 62857, "smiles": "Cc1nc(-c2cccc(O)c2)oc1C(=O)NC1CCCCCC1", "score": -1.0925832986831665, "best_so_far": 0.09763296693563461}
+{"call": 62858, "smiles": "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)O1", "score": -1.5143377780914307, "best_so_far": 0.09763296693563461}
+{"call": 62859, "smiles": "Cc1ccc(CON(C)C(=O)Nc2cccc(C)c2)cc1", "score": -1.542907476425171, "best_so_far": 0.09763296693563461}
+{"call": 62860, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cn1", "score": -0.9327099919319153, "best_so_far": 0.09763296693563461}
+{"call": 62861, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "score": -1.1382826566696167, "best_so_far": 0.09763296693563461}
+{"call": 62862, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "score": -0.3945090174674988, "best_so_far": 0.09763296693563461}
+{"call": 62863, "smiles": "CC(C)NC(=O)[C@H](C)[NH+]1CCN(c2ccc(Br)cc2)CC1", "score": -1.03103506565094, "best_so_far": 0.09763296693563461}
+{"call": 62864, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1", "score": -1.1536349058151245, "best_so_far": 0.09763296693563461}
+{"call": 62865, "smiles": "O=C(C[C@@H](O)c1ccccc1)Nc1ccc(-c2nn[n-]n2)cc1", "score": -1.222224235534668, "best_so_far": 0.09763296693563461}
+{"call": 62866, "smiles": "Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "score": -0.9249616265296936, "best_so_far": 0.09763296693563461}
+{"call": 62867, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.2090331315994263, "best_so_far": 0.09763296693563461}
+{"call": 62868, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "score": -1.000157117843628, "best_so_far": 0.09763296693563461}
+{"call": 62869, "smiles": "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.6365317702293396, "best_so_far": 0.09763296693563461}
+{"call": 62870, "smiles": "COc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "score": -1.0297085046768188, "best_so_far": 0.09763296693563461}
+{"call": 62871, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1851916313171387, "best_so_far": 0.09763296693563461}
+{"call": 62872, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.316789984703064, "best_so_far": 0.09763296693563461}
+{"call": 62873, "smiles": "O=CNCc1cccc(I)c1", "score": -1.7787346839904785, "best_so_far": 0.09763296693563461}
+{"call": 62874, "smiles": "C[C@H](CC(=O)NCc1ccc(Br)cn1)c1ccc(F)cc1", "score": -1.0525462627410889, "best_so_far": 0.09763296693563461}
+{"call": 62875, "smiles": "O=C(NCc1ccc(F)cc1)c1csc2ccc(F)cc12", "score": -0.8827794194221497, "best_so_far": 0.09763296693563461}
+{"call": 62876, "smiles": "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)cc1", "score": -1.138110637664795, "best_so_far": 0.09763296693563461}
+{"call": 62877, "smiles": "O=C(NC1CCN(c2ccccc2F)CC1)c1cccc(F)c1", "score": -0.934493362903595, "best_so_far": 0.09763296693563461}
+{"call": 62878, "smiles": "Cc1ccccc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "score": -1.046822428703308, "best_so_far": 0.09763296693563461}
+{"call": 62879, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2s1", "score": -0.8574468493461609, "best_so_far": 0.09763296693563461}
+{"call": 62880, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "score": -0.890387237071991, "best_so_far": 0.09763296693563461}
+{"call": 62881, "smiles": "CN1CC[NH+](C[C@@H]2CCC[NH+]2Cc2ccccc2)CC1=O", "score": -1.4918824434280396, "best_so_far": 0.09763296693563461}
+{"call": 62882, "smiles": "CC(C)(O)CC(=O)NC[C@H]1CCO[C@@H](c2ccccc2)C1", "score": -1.5965969562530518, "best_so_far": 0.09763296693563461}
+{"call": 62883, "smiles": "O=C(CCc1ccccc1)NCc1ccc2c(c1)OCO2", "score": -1.5616720914840698, "best_so_far": 0.09763296693563461}
+{"call": 62884, "smiles": "Fc1cccc(COc2ccc(-c3ccccc3)c(Cl)c2)c1", "score": -1.1637308597564697, "best_so_far": 0.09763296693563461}
+{"call": 62885, "smiles": "O=C(Nc1ccncc1O)N1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.095716118812561, "best_so_far": 0.09763296693563461}
+{"call": 62886, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)n[nH]1", "score": -1.0348349809646606, "best_so_far": 0.09763296693563461}
+{"call": 62887, "smiles": "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(Br)cc2)C1", "score": -1.30318021774292, "best_so_far": 0.09763296693563461}
+{"call": 62888, "smiles": "Cc1ccc(F)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.0479624271392822, "best_so_far": 0.09763296693563461}
+{"call": 62889, "smiles": "O=C(N[C@H]1CCC[C@@H](c2ccccc2)C1)[C@H]1CC12CCOCC2", "score": -1.5025207996368408, "best_so_far": 0.09763296693563461}
+{"call": 62890, "smiles": "C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "score": -0.9308083057403564, "best_so_far": 0.09763296693563461}
+{"call": 62891, "smiles": "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)no1", "score": -1.2621846199035645, "best_so_far": 0.09763296693563461}
+{"call": 62892, "smiles": "O=C(Nc1cnn(-c2ccccc2)c1)N1C[C@H]2CCCC[C@H]2C1", "score": -1.1057435274124146, "best_so_far": 0.09763296693563461}
+{"call": 62893, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "score": -1.283719539642334, "best_so_far": 0.09763296693563461}
+{"call": 62894, "smiles": "C[C@@H]1CN(Cc2ccc(N)cc2)CCN1Cc1ccccc1", "score": -1.3786916732788086, "best_so_far": 0.09763296693563461}
+{"call": 62895, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.9707174301147461, "best_so_far": 0.09763296693563461}
+{"call": 62896, "smiles": "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(Br)cc2)cn1", "score": -1.084521770477295, "best_so_far": 0.09763296693563461}
+{"call": 62897, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "score": -1.3208469152450562, "best_so_far": 0.09763296693563461}
+{"call": 62898, "smiles": "COc1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1F", "score": -1.1176561117172241, "best_so_far": 0.09763296693563461}
+{"call": 62899, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "score": -1.1577879190444946, "best_so_far": 0.09763296693563461}
+{"call": 62900, "smiles": "CCc1ccc(C(=O)N2CCOC[C@@H]2c2ccc(Br)cc2)cc1", "score": -1.1433099508285522, "best_so_far": 0.09763296693563461}
+{"call": 62901, "smiles": "CC[NH+]1CCC[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "score": -0.9874535799026489, "best_so_far": 0.09763296693563461}
+{"call": 62902, "smiles": "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCCCO4)CC2)cc1", "score": -0.894993245601654, "best_so_far": 0.09763296693563461}
+{"call": 62903, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.5549984574317932, "best_so_far": 0.09763296693563461}
+{"call": 62904, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "score": -1.1618486642837524, "best_so_far": 0.09763296693563461}
+{"call": 62905, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2s1", "score": -0.8081434369087219, "best_so_far": 0.09763296693563461}
+{"call": 62906, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2s1", "score": -0.7366440892219543, "best_so_far": 0.09763296693563461}
+{"call": 62907, "smiles": "Nc1c(C(=O)NCC(F)(F)F)ccn1-c1ccc(F)cc1", "score": -0.806675136089325, "best_so_far": 0.09763296693563461}
+{"call": 62908, "smiles": "O=C(NCC(F)(F)F)[C@H]1CCCCN1c1ccc(Cl)cc1", "score": -0.8425783514976501, "best_so_far": 0.09763296693563461}
+{"call": 62909, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2[nH]1", "score": -0.812952995300293, "best_so_far": 0.09763296693563461}
+{"call": 62910, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]c(C)nc3c2)cc1", "score": -1.1312830448150635, "best_so_far": 0.09763296693563461}
+{"call": 62911, "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(O)cc3)oc2c1", "score": -1.289740800857544, "best_so_far": 0.09763296693563461}
+{"call": 62912, "smiles": "Cc1ccc(C(=O)NCc2cc3ccccc3o2)cc1Br", "score": -1.0319572687149048, "best_so_far": 0.09763296693563461}
+{"call": 62913, "smiles": "O=C1N[C@@H](CCc2ccc(Cl)cc2)CCOc2ccccc21", "score": -1.0646872520446777, "best_so_far": 0.09763296693563461}
+{"call": 62914, "smiles": "O=C(Nc1ccc(-c2ccc(F)cc2)nc1)c1ccccc1F", "score": -0.9472067356109619, "best_so_far": 0.09763296693563461}
+{"call": 62915, "smiles": "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "score": -1.269905924797058, "best_so_far": 0.09763296693563461}
+{"call": 62916, "smiles": "C[NH+]1CCCCC[C@@H]1C(=O)N[C@H]1CCO[C@@H]1c1ccc(F)cc1", "score": -1.0736775398254395, "best_so_far": 0.09763296693563461}
+{"call": 62917, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(F)cc2)C1", "score": -1.2250726222991943, "best_so_far": 0.09763296693563461}
+{"call": 62918, "smiles": "Cc1cncc(NC(=O)c2ccc(N3CCCC3=O)cc2)c1", "score": -1.1533070802688599, "best_so_far": 0.09763296693563461}
+{"call": 62919, "smiles": "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "score": -1.1981788873672485, "best_so_far": 0.09763296693563461}
+{"call": 62920, "smiles": "C[C@@H](CCc1ccc(Br)cc1)NC(=O)[C@@H]1CCC[NH+](C)C1", "score": -1.2002431154251099, "best_so_far": 0.09763296693563461}
+{"call": 62921, "smiles": "CC(C)(O)C[NH+]1CCC(NC(=O)c2cccc(F)c2)CC1", "score": -1.3731392621994019, "best_so_far": 0.09763296693563461}
+{"call": 62922, "smiles": "Cc1cccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)c1", "score": -0.9697945713996887, "best_so_far": 0.09763296693563461}
+{"call": 62923, "smiles": "C[C@H]1CCCN(C(=O)CNC(=O)c2cccc(Br)c2)C1", "score": -1.1156097650527954, "best_so_far": 0.09763296693563461}
+{"call": 62924, "smiles": "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(Cl)c1", "score": -1.1742953062057495, "best_so_far": 0.09763296693563461}
+{"call": 62925, "smiles": "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.981109082698822, "best_so_far": 0.09763296693563461}
+{"call": 62926, "smiles": "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -1.0145238637924194, "best_so_far": 0.09763296693563461}
+{"call": 62927, "smiles": "Cc1ccc(CN2CCN(C(=O)C3CCCc4ccccc43)CC2)cc1", "score": -0.8269317150115967, "best_so_far": 0.09763296693563461}
+{"call": 62928, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.214661717414856, "best_so_far": 0.09763296693563461}
+{"call": 62929, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9368072748184204, "best_so_far": 0.09763296693563461}
+{"call": 62930, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cn3)CC2)cc1", "score": -0.9923278093338013, "best_so_far": 0.09763296693563461}
+{"call": 62931, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9557473659515381, "best_so_far": 0.09763296693563461}
+{"call": 62932, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5289914608001709, "best_so_far": 0.09763296693563461}
+{"call": 62933, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.3940555453300476, "best_so_far": 0.09763296693563461}
+{"call": 62934, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.5122870206832886, "best_so_far": 0.09763296693563461}
+{"call": 62935, "smiles": "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.2842664122581482, "best_so_far": 0.09763296693563461}
+{"call": 62936, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.6396839618682861, "best_so_far": 0.09763296693563461}
+{"call": 62937, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.458465576171875, "best_so_far": 0.09763296693563461}
+{"call": 62938, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5334630608558655, "best_so_far": 0.09763296693563461}
+{"call": 62939, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4ncc(Cl)cc4c3)CC2)cc1", "score": -0.4845786392688751, "best_so_far": 0.09763296693563461}
+{"call": 62940, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)c4ccccc4n3)CC2)cc1", "score": -0.6053715944290161, "best_so_far": 0.09763296693563461}
+{"call": 62941, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2s1", "score": -0.8860582113265991, "best_so_far": 0.09763296693563461}
+{"call": 62942, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2o1", "score": -1.0864888429641724, "best_so_far": 0.09763296693563461}
+{"call": 62943, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(O)cc3)ccc2[nH]1", "score": -1.0370893478393555, "best_so_far": 0.09763296693563461}
+{"call": 62944, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "score": -0.8742731213569641, "best_so_far": 0.09763296693563461}
+{"call": 62945, "smiles": "O=C(NCC(F)(F)F)N1CCOC[C@@H]1c1ccc(F)cc1", "score": -1.16806960105896, "best_so_far": 0.09763296693563461}
+{"call": 62946, "smiles": "CC(C)(O)CNC(=O)c1ccc(-c2ccc(Br)cc2)nn1", "score": -1.0705382823944092, "best_so_far": 0.09763296693563461}
+{"call": 62947, "smiles": "Cc1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1", "score": -0.994869589805603, "best_so_far": 0.09763296693563461}
+{"call": 62948, "smiles": "Cc1nn(-c2ccc(N)cc2)cc1C(=O)NCC(C)(C)O", "score": -1.161810278892517, "best_so_far": 0.09763296693563461}
+{"call": 62949, "smiles": "O=C(NCc1ccc(O)cc1)c1cc2cc(Cl)ccc2o1", "score": -1.1523648500442505, "best_so_far": 0.09763296693563461}
+{"call": 62950, "smiles": "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2s1", "score": -0.7708509564399719, "best_so_far": 0.09763296693563461}
+{"call": 62951, "smiles": "O=C(NCc1ccc(F)cc1)c1ccc2nc(O)oc2c1", "score": -1.2617145776748657, "best_so_far": 0.09763296693563461}
+{"call": 62952, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2s1", "score": -0.8060680627822876, "best_so_far": 0.09763296693563461}
+{"call": 62953, "smiles": "Cc1nc2cc(C(=O)NCc3ccc(N)cc3)ccc2o1", "score": -1.1015920639038086, "best_so_far": 0.09763296693563461}
+{"call": 62954, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]c(O)nc3c2)cc1", "score": -1.2117838859558105, "best_so_far": 0.09763296693563461}
+{"call": 62955, "smiles": "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2o1", "score": -1.0162005424499512, "best_so_far": 0.09763296693563461}
+{"call": 62956, "smiles": "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)cc1", "score": -0.9315323829650879, "best_so_far": 0.09763296693563461}
+{"call": 62957, "smiles": "O=C(C1CCOc2ccccc21)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.8747539520263672, "best_so_far": 0.09763296693563461}
+{"call": 62958, "smiles": "Cc1ccc(CN2CCN(C(=O)C3CCOc4ccccc43)CC2)cc1", "score": -1.038232684135437, "best_so_far": 0.09763296693563461}
+{"call": 62959, "smiles": "Cc1ccc(CN2CCN(C(=O)[C@@H]3CCOc4ccccc43)CC2)cc1", "score": -0.9306440353393555, "best_so_far": 0.09763296693563461}
+{"call": 62960, "smiles": "Cc1ccc(CN2CCN(C(=O)C3OCCc4ccccc43)CC2)cc1", "score": -0.9394142031669617, "best_so_far": 0.09763296693563461}
+{"call": 62961, "smiles": "O=C(NCC(F)(F)F)[C@H]1CCCCN1c1ccc(F)cc1", "score": -0.9152324795722961, "best_so_far": 0.09763296693563461}
+{"call": 62962, "smiles": "Cc1ccc(N2CCCC[C@H]2C(=O)NCC(F)(F)F)cc1", "score": -0.9466728568077087, "best_so_far": 0.09763296693563461}
+{"call": 62963, "smiles": "O=C(NCC(F)(F)F)[C@H]1CCCCN1c1ccc(F)cc1", "score": -0.9147647619247437, "best_so_far": 0.09763296693563461}
+{"call": 62964, "smiles": "CC(C)(O)CNC(=O)[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.3063766956329346, "best_so_far": 0.09763296693563461}
+{"call": 62965, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2cccc(Cl)c2)CC1", "score": -0.9430058002471924, "best_so_far": 0.09763296693563461}
+{"call": 62966, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3cccc(F)c3)n2)n1", "score": -1.1546428203582764, "best_so_far": 0.09763296693563461}
+{"call": 62967, "smiles": "CC1(O)CC[NH+](Cc2ccc(C(=O)N3CCCCC3)cc2)CC1", "score": -1.4737372398376465, "best_so_far": 0.09763296693563461}
+{"call": 62968, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(Cl)cc1F", "score": -0.8608060479164124, "best_so_far": 0.09763296693563461}
+{"call": 62969, "smiles": "C[C@@H]1C[C@H](NC(=O)NCC2CCCCC2)CCO1", "score": -1.6705093383789062, "best_so_far": 0.09763296693563461}
+{"call": 62970, "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCC[C@@H](c2ccccc2O)C1", "score": -1.0152390003204346, "best_so_far": 0.09763296693563461}
+{"call": 62971, "smiles": "O=C(NCC1CCCCC1)Nc1ccc(F)cn1", "score": -1.5663450956344604, "best_so_far": 0.09763296693563461}
+{"call": 62972, "smiles": "O=C([C@H]1CCSc2ccccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -0.6652249693870544, "best_so_far": 0.09763296693563461}
+{"call": 62973, "smiles": "Cc1nc(C2CCN(C(=O)Nc3nnc(C)s3)CC2)n[nH]1", "score": -0.5169525742530823, "best_so_far": 0.09763296693563461}
+{"call": 62974, "smiles": "Cc1ccc(CNC(=O)N2CCc3nc(C)sc3C2)cc1", "score": -0.8004038333892822, "best_so_far": 0.09763296693563461}
+{"call": 62975, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.7600476145744324, "best_so_far": 0.09763296693563461}
+{"call": 62976, "smiles": "Cn1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "score": -0.7914933562278748, "best_so_far": 0.09763296693563461}
+{"call": 62977, "smiles": "O=C(c1ccccc1)N1CCC[C@@H](C(O)=NCc2ccc(F)cc2)C1", "score": -1.083815336227417, "best_so_far": 0.09763296693563461}
+{"call": 62978, "smiles": "Nc1ccccc1C(=O)Nc1cccc(I)c1", "score": -1.397749662399292, "best_so_far": 0.09763296693563461}
+{"call": 62979, "smiles": "O=C1CN(c2ccc(C(=O)Nc3ccccc3)cc2)CCN1", "score": -1.4008227586746216, "best_so_far": 0.09763296693563461}
+{"call": 62980, "smiles": "CC(C)COc1ccc(N2CC[NH+](CC(F)(F)F)CC2)cc1", "score": -1.2603626251220703, "best_so_far": 0.09763296693563461}
+{"call": 62981, "smiles": "Cc1ccc(F)c(C(=O)Nc2ccc(N3CCCCC3)cc2)c1", "score": -1.1102399826049805, "best_so_far": 0.09763296693563461}
+{"call": 62982, "smiles": "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Br)cc2)CC1", "score": -0.9728837013244629, "best_so_far": 0.09763296693563461}
+{"call": 62983, "smiles": "O=C(Cc1ccc(F)nc1)N1CCC(Cc2ccccc2)CC1", "score": -1.2430367469787598, "best_so_far": 0.09763296693563461}
+{"call": 62984, "smiles": "Cc1ccc(CNC(=O)c2cc3ccc(N)cc3[nH]2)cn1", "score": -0.9910904169082642, "best_so_far": 0.09763296693563461}
+{"call": 62985, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0835261344909668, "best_so_far": 0.09763296693563461}
+{"call": 62986, "smiles": "C[C@@H]1CN(c2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)C[C@@H](C)O1", "score": -1.0247679948806763, "best_so_far": 0.09763296693563461}
+{"call": 62987, "smiles": "O=C(NC[C@@H]1CCC2(CCOCC2)O1)N1CCC(F)CC1", "score": -1.5487473011016846, "best_so_far": 0.09763296693563461}
+{"call": 62988, "smiles": "O=CNCc1ccccc1Br", "score": -1.7865474224090576, "best_so_far": 0.09763296693563461}
+{"call": 62989, "smiles": "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)cc1", "score": -1.4736195802688599, "best_so_far": 0.09763296693563461}
+{"call": 62990, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccccc3N)CC2)cc1", "score": -1.1670572757720947, "best_so_far": 0.09763296693563461}
+{"call": 62991, "smiles": "O=C(C1=COCCC1)N1CCC(OCc2ccccc2)CC1", "score": -1.5499978065490723, "best_so_far": 0.09763296693563461}
+{"call": 62992, "smiles": "CC1CN(Cc2ccc(Oc3ccccc3)cc2)CCN1C", "score": -1.4737274646759033, "best_so_far": 0.09763296693563461}
+{"call": 62993, "smiles": "C[C@H]1CCCCN1C(=O)COc1ccc(-c2ccccc2)cc1", "score": -1.38328218460083, "best_so_far": 0.09763296693563461}
+{"call": 62994, "smiles": "C[NH+]1CCC[C@@H](C(=O)NCc2ccc3c(c2)CCCC3)C1", "score": -1.1818797588348389, "best_so_far": 0.09763296693563461}
+{"call": 62995, "smiles": "O=C(N[C@@H]1CCO[C@@H]1c1ccc(F)cc1)[C@@H]1CC12CCC2", "score": -1.3466202020645142, "best_so_far": 0.09763296693563461}
+{"call": 62996, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1378315687179565, "best_so_far": 0.09763296693563461}
+{"call": 62997, "smiles": "Cc1ccc(-c2nn(C)cc2NC(=O)C2CCCC2)cc1", "score": -1.0820322036743164, "best_so_far": 0.09763296693563461}
+{"call": 62998, "smiles": "Cc1cc(C(=O)N2CCN(c3cccc(F)c3)CC2)c2ccccc2n1", "score": -0.4576481282711029, "best_so_far": 0.09763296693563461}
+{"call": 62999, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1391942501068115, "best_so_far": 0.09763296693563461}
+{"call": 63000, "smiles": "Cc1ccc(C(=O)N2CCC(CC[NH+]3CCCCC3)CC2)nc1", "score": -1.2020617723464966, "best_so_far": 0.09763296693563461}
+{"call": 63001, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cn1", "score": -1.1228904724121094, "best_so_far": 0.09763296693563461}
+{"call": 63002, "smiles": "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)n[nH]1", "score": -0.9215847849845886, "best_so_far": 0.09763296693563461}
+{"call": 63003, "smiles": "O=C(Nc1ccc(Cl)cc1)C1(c2ccc(F)cc2)COC1", "score": -1.4303683042526245, "best_so_far": 0.09763296693563461}
+{"call": 63004, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "score": -1.4248026609420776, "best_so_far": 0.09763296693563461}
+{"call": 63005, "smiles": "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "score": -0.985870361328125, "best_so_far": 0.09763296693563461}
+{"call": 63006, "smiles": "O=C([O-])C1CCN(C(=O)[C@@H]2CCN(c3ccccc3)C2)CC1", "score": -1.1765228509902954, "best_so_far": 0.09763296693563461}
+{"call": 63007, "smiles": "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "score": -1.19221031665802, "best_so_far": 0.09763296693563461}
+{"call": 63008, "smiles": "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "score": -1.1542952060699463, "best_so_far": 0.09763296693563461}
+{"call": 63009, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -0.9794057011604309, "best_so_far": 0.09763296693563461}
+{"call": 63010, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Cl)c1", "score": -1.030461072921753, "best_so_far": 0.09763296693563461}
+{"call": 63011, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975769877433777, "best_so_far": 0.09763296693563461}
+{"call": 63012, "smiles": "O=C(NC1CCN(c2ccc(F)cc2)CC1)C1CCCc2ccccc21", "score": -0.7019883394241333, "best_so_far": 0.09763296693563461}
+{"call": 63013, "smiles": "COc1ccc(CC(N)C(=O)Nc2ccc(Cl)cc2)cc1", "score": -1.3316960334777832, "best_so_far": 0.09763296693563461}
+{"call": 63014, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.1951583623886108, "best_so_far": 0.09763296693563461}
+{"call": 63015, "smiles": "Cc1ccc(N2CCC(NC(=O)c3ccncc3F)CC2)cc1", "score": -0.9607051014900208, "best_so_far": 0.09763296693563461}
+{"call": 63016, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "score": -0.9339811205863953, "best_so_far": 0.09763296693563461}
+{"call": 63017, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(Br)ncc1Cl", "score": -0.7671953439712524, "best_so_far": 0.09763296693563461}
+{"call": 63018, "smiles": "Cc1ccc(C(=O)NCC(O)=NC2CCCc3ccccc32)cc1F", "score": -0.7297062873840332, "best_so_far": 0.09763296693563461}
+{"call": 63019, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "score": -1.1202212572097778, "best_so_far": 0.09763296693563461}
+{"call": 63020, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "score": -0.8892427682876587, "best_so_far": 0.09763296693563461}
+{"call": 63021, "smiles": "Nc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1245191097259521, "best_so_far": 0.09763296693563461}
+{"call": 63022, "smiles": "Cc1ccc(CN2CCN(C(=O)c3ccccc3N)CC2)cc1", "score": -1.1076799631118774, "best_so_far": 0.09763296693563461}
+{"call": 63023, "smiles": "O=C(c1ccccc1Br)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8625321388244629, "best_so_far": 0.09763296693563461}
+{"call": 63024, "smiles": "C[C@H](CC(=O)NC[C@@H]1CCC[NH+](C)C1)c1ccc(Br)cc1", "score": -1.222744107246399, "best_so_far": 0.09763296693563461}
+{"call": 63025, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -0.8988547921180725, "best_so_far": 0.09763296693563461}
+{"call": 63026, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)N1CCN=C(O)C1", "score": -1.3652164936065674, "best_so_far": 0.09763296693563461}
+{"call": 63027, "smiles": "Cc1cc(CNc2ccc(-c3ccccc3)cc2)ccc1O", "score": -1.3616814613342285, "best_so_far": 0.09763296693563461}
+{"call": 63028, "smiles": "CCC(CC(C)C)C(=O)Nc1ccc(NC(N)=O)cc1", "score": -1.4335579872131348, "best_so_far": 0.09763296693563461}
+{"call": 63029, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4312663674354553, "best_so_far": 0.09763296693563461}
+{"call": 63030, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c2ccccc2n1", "score": -0.575629472732544, "best_so_far": 0.09763296693563461}
+{"call": 63031, "smiles": "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5381329655647278, "best_so_far": 0.09763296693563461}
+{"call": 63032, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5005789995193481, "best_so_far": 0.09763296693563461}
+{"call": 63033, "smiles": "O=C(C[C@H]1COc2ccccc21)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -0.8589380979537964, "best_so_far": 0.09763296693563461}
+{"call": 63034, "smiles": "Cc1ccc(NC(=O)Cc2ccc(F)cc2)c(S(N)(=O)=O)c1", "score": -1.1349314451217651, "best_so_far": 0.09763296693563461}
+{"call": 63035, "smiles": "CC(=O)N1CCC(NC(=O)Cc2ccc(C)cc2)CC1", "score": -1.4890551567077637, "best_so_far": 0.09763296693563461}
+{"call": 63036, "smiles": "CN1C(=O)CCc2cc(NC(=O)Cc3ccc(F)cc3)ccc21", "score": -0.8617202043533325, "best_so_far": 0.09763296693563461}
+{"call": 63037, "smiles": "Cc1nc2ccccc2n1C(=O)NCc1ccc(Br)cc1", "score": -0.8733826875686646, "best_so_far": 0.09763296693563461}
+{"call": 63038, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCc2ccccc21", "score": -0.8918546438217163, "best_so_far": 0.09763296693563461}
+{"call": 63039, "smiles": "CC(C)Cn1cc(C(=O)Nc2ccccc2F)c2ccccc21", "score": -0.8775056004524231, "best_so_far": 0.09763296693563461}
+{"call": 63040, "smiles": "O=C(NCC(O)Cc1ccccc1)c1cccc2ccccc12", "score": -1.366218090057373, "best_so_far": 0.09763296693563461}
+{"call": 63041, "smiles": "C[C@H]1CSCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "score": -1.3676599264144897, "best_so_far": 0.09763296693563461}
+{"call": 63042, "smiles": "O=C(Nc1ccc(F)cc1)c1cc(-c2ccccc2)ccc1O", "score": -1.1276684999465942, "best_so_far": 0.09763296693563461}
+{"call": 63043, "smiles": "Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3ccccc3)C2)c(O)c1", "score": -1.2477580308914185, "best_so_far": 0.09763296693563461}
+{"call": 63044, "smiles": "O=C(Nc1ccc(F)cc1O)N1CCN(c2ccccc2)CC1", "score": -1.0948686599731445, "best_so_far": 0.09763296693563461}
+{"call": 63045, "smiles": "Nc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2)cc1", "score": -1.4517236948013306, "best_so_far": 0.09763296693563461}
+{"call": 63046, "smiles": "Fc1ccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)cc1", "score": -1.4600703716278076, "best_so_far": 0.09763296693563461}
+{"call": 63047, "smiles": "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc([O-])cc2)CC1", "score": -1.1844762563705444, "best_so_far": 0.09763296693563461}
+{"call": 63048, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.007421612739563, "best_so_far": 0.09763296693563461}
+{"call": 63049, "smiles": "Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2C)c(F)c1", "score": -0.7927204966545105, "best_so_far": 0.09763296693563461}
+{"call": 63050, "smiles": "Cc1ccc(NC(=O)c2cc(-c3ccccc3)nn2C)c(F)c1", "score": -0.7941725850105286, "best_so_far": 0.09763296693563461}
+{"call": 63051, "smiles": "O=C(Nc1ccc(Br)cc1F)C1CCN(c2ccccc2)CC1", "score": -0.8628898859024048, "best_so_far": 0.09763296693563461}
+{"call": 63052, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3)C[C@H]2C)cc1", "score": -1.1243568658828735, "best_so_far": 0.09763296693563461}
+{"call": 63053, "smiles": "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(O)nc1", "score": -1.1311383247375488, "best_so_far": 0.09763296693563461}
+{"call": 63054, "smiles": "Cc1ccc(-c2nnc(NC(=O)c3cc(C)sn3)s2)cc1", "score": -0.6849563717842102, "best_so_far": 0.09763296693563461}
+{"call": 63055, "smiles": "O=C(N[C@H]1CCOC[C@H]1c1ccc(F)cc1)c1ccccc1O", "score": -1.1269248723983765, "best_so_far": 0.09763296693563461}
+{"call": 63056, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(Br)cc3)n2)no1", "score": -1.0147815942764282, "best_so_far": 0.09763296693563461}
+{"call": 63057, "smiles": "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(Cl)ccc1I", "score": -0.8471943140029907, "best_so_far": 0.09763296693563461}
+{"call": 63058, "smiles": "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "score": -1.1006144285202026, "best_so_far": 0.09763296693563461}
+{"call": 63059, "smiles": "Cc1cnc(NC(=O)c2ccc(-c3ccccc3)cc2)c(N)c1", "score": -0.9986052513122559, "best_so_far": 0.09763296693563461}
+{"call": 63060, "smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.0832476615905762, "best_so_far": 0.09763296693563461}
+{"call": 63061, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5307372808456421, "best_so_far": 0.09763296693563461}
+{"call": 63062, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46084222197532654, "best_so_far": 0.09763296693563461}
+{"call": 63063, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5861126780509949, "best_so_far": 0.09763296693563461}
+{"call": 63064, "smiles": "O=C(c1ccc(Br)c2cccnc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3095760643482208, "best_so_far": 0.09763296693563461}
+{"call": 63065, "smiles": "O=C(c1ccc(O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6116243004798889, "best_so_far": 0.09763296693563461}
+{"call": 63066, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.33085107803344727, "best_so_far": 0.09763296693563461}
+{"call": 63067, "smiles": "O=C(c1ccc2cc(O)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5770095586776733, "best_so_far": 0.09763296693563461}
+{"call": 63068, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(F)ccc4n3)CC2)cc1", "score": -0.5313639640808105, "best_so_far": 0.09763296693563461}
+{"call": 63069, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)cc1", "score": -0.5319848656654358, "best_so_far": 0.09763296693563461}
+{"call": 63070, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.52454674243927, "best_so_far": 0.09763296693563461}
+{"call": 63071, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3783974349498749, "best_so_far": 0.09763296693563461}
+{"call": 63072, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1", "score": -0.8992387056350708, "best_so_far": 0.09763296693563461}
+{"call": 63073, "smiles": "Cc1cccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc12", "score": -0.6108403205871582, "best_so_far": 0.09763296693563461}
+{"call": 63074, "smiles": "O=C(c1cnc2ccc(F)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4110276997089386, "best_so_far": 0.09763296693563461}
+{"call": 63075, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.6209774613380432, "best_so_far": 0.09763296693563461}
+{"call": 63076, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39140620827674866, "best_so_far": 0.09763296693563461}
+{"call": 63077, "smiles": "O=CNc1ccn(-c2ccc(Br)cc2)n1", "score": -1.5897186994552612, "best_so_far": 0.09763296693563461}
+{"call": 63078, "smiles": "Cn1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)on2)n1", "score": -1.1502186059951782, "best_so_far": 0.09763296693563461}
+{"call": 63079, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)no1", "score": -1.2334551811218262, "best_so_far": 0.09763296693563461}
+{"call": 63080, "smiles": "Cc1ccc(-c2csc(NC(=O)c3cc(C)no3)n2)cc1", "score": -1.0128321647644043, "best_so_far": 0.09763296693563461}
+{"call": 63081, "smiles": "Cc1cc(F)ccc1NC(=O)c1cnn(-c2ccccc2)c1C", "score": -0.8709897398948669, "best_so_far": 0.09763296693563461}
+{"call": 63082, "smiles": "Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2C)c(O)c1", "score": -0.9928948283195496, "best_so_far": 0.09763296693563461}
+{"call": 63083, "smiles": "Cn1nc(-c2ccccc2)cc1C(=O)Nc1ccc(N)cc1Cl", "score": -0.6630197167396545, "best_so_far": 0.09763296693563461}
+{"call": 63084, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)nc1", "score": -0.8037117719650269, "best_so_far": 0.09763296693563461}
+{"call": 63085, "smiles": "Cc1cc(F)ccc1NC(=O)c1cn(-c2ccccc2)nc1C", "score": -0.756178081035614, "best_so_far": 0.09763296693563461}
+{"call": 63086, "smiles": "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)nn1", "score": -0.8815996646881104, "best_so_far": 0.09763296693563461}
+{"call": 63087, "smiles": "O=C(Nc1ccc(F)cc1Br)c1ccc(-c2ccccc2)nc1", "score": -0.8388913869857788, "best_so_far": 0.09763296693563461}
+{"call": 63088, "smiles": "Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2C)c(F)c1", "score": -0.7927064299583435, "best_so_far": 0.09763296693563461}
+{"call": 63089, "smiles": "Cc1cccc(C)c1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1132169961929321, "best_so_far": 0.09763296693563461}
+{"call": 63090, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)n1", "score": -1.012528419494629, "best_so_far": 0.09763296693563461}
+{"call": 63091, "smiles": "Cc1ccc(O)cc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.1881310939788818, "best_so_far": 0.09763296693563461}
+{"call": 63092, "smiles": "Cc1ccc(Cl)cc1C(=O)Nc1ccc(-c2ccccc2)cc1", "score": -1.0353738069534302, "best_so_far": 0.09763296693563461}
+{"call": 63093, "smiles": "O=C(Cc1ccccc1)Nc1cccc(N2CCCC2=O)c1", "score": -1.5464653968811035, "best_so_far": 0.09763296693563461}
+{"call": 63094, "smiles": "Nc1ccc(CNC(=O)C(=O)c2ccc(F)cc2)cc1", "score": -1.5007835626602173, "best_so_far": 0.09763296693563461}
+{"call": 63095, "smiles": "O=C(Oc1ccc(Cl)cc1)N1CCC(N2CCCC2=O)CC1", "score": -1.0831553936004639, "best_so_far": 0.09763296693563461}
+{"call": 63096, "smiles": "O=C(Nc1ncccn1)c1cc(Cl)ccc1N1CCCC1=O", "score": -0.8239861726760864, "best_so_far": 0.09763296693563461}
+{"call": 63097, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1O", "score": -0.9993305802345276, "best_so_far": 0.09763296693563461}
+{"call": 63098, "smiles": "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1", "score": -1.163402795791626, "best_so_far": 0.09763296693563461}
+{"call": 63099, "smiles": "C[C@H]1C[NH+](Cc2ccc(Nc3ccccc3)cc2)C[C@H](C)O1", "score": -1.568335771560669, "best_so_far": 0.09763296693563461}
+{"call": 63100, "smiles": "c1ccc(-c2noc(C3CCN(CC4CCCCC4)CC3)n2)cc1", "score": -1.17453932762146, "best_so_far": 0.09763296693563461}
+{"call": 63101, "smiles": "Nc1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1", "score": -1.575943946838379, "best_so_far": 0.09763296693563461}
+{"call": 63102, "smiles": "C[C@@H]1CN(c2ccccc2CNc2ccccc2)C[C@@H](C)O1", "score": -1.4751553535461426, "best_so_far": 0.09763296693563461}
+{"call": 63103, "smiles": "Cc1oc(C[NH2+][C@H]2CCCC[C@@H]2C)nc1-c1ccc(Cl)cc1", "score": -0.8617084622383118, "best_so_far": 0.09763296693563461}
+{"call": 63104, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "score": -1.3208917379379272, "best_so_far": 0.09763296693563461}
+{"call": 63105, "smiles": "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(Br)c1", "score": -1.0447380542755127, "best_so_far": 0.09763296693563461}
+{"call": 63106, "smiles": "C[NH+]1CC=C(C[NH+]2CC[C@H](NC(=O)[C@H]3CCCCO3)C2)CC1", "score": -1.5126630067825317, "best_so_far": 0.09763296693563461}
+{"call": 63107, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1c(F)cccc1F", "score": -1.0381137132644653, "best_so_far": 0.09763296693563461}
+{"call": 63108, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1946402788162231, "best_so_far": 0.09763296693563461}
+{"call": 63109, "smiles": "O=C1C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)CCN1", "score": -1.353926420211792, "best_so_far": 0.09763296693563461}
+{"call": 63110, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1", "score": -1.1791149377822876, "best_so_far": 0.09763296693563461}
+{"call": 63111, "smiles": "Fc1cccc(CNc2ccccc2-c2ccc(Cl)cc2)c1", "score": -1.0852035284042358, "best_so_far": 0.09763296693563461}
+{"call": 63112, "smiles": "O=C(Nc1ccc(-c2nccs2)cc1)c1coc2ccccc12", "score": -1.0312130451202393, "best_so_far": 0.09763296693563461}
+{"call": 63113, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)nc1", "score": -0.7227728366851807, "best_so_far": 0.09763296693563461}
+{"call": 63114, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.2603983879089355, "best_so_far": 0.09763296693563461}
+{"call": 63115, "smiles": "Fc1cccc(C[NH+]2CCC(Oc3ccc(Br)cc3)CC2)c1", "score": -1.4066882133483887, "best_so_far": 0.09763296693563461}
+{"call": 63116, "smiles": "c1ccc(C2CCC(NCc3ccc4c(c3)OCO4)C2)cc1", "score": -1.3469676971435547, "best_so_far": 0.09763296693563461}
+{"call": 63117, "smiles": "Cc1ccc(NC(=O)NCc2ccccc2)nc1", "score": -1.6547164916992188, "best_so_far": 0.09763296693563461}
+{"call": 63118, "smiles": "C[C@](O)(CNC(=O)c1cccc(F)c1)c1ccc(F)cc1", "score": -1.3576593399047852, "best_so_far": 0.09763296693563461}
+{"call": 63119, "smiles": "O=C(NCCc1ccc2occc2c1)c1ccc2[nH]ncc2c1", "score": -1.0540789365768433, "best_so_far": 0.09763296693563461}
+{"call": 63120, "smiles": "O=C(NCc1ccc(F)cc1)N1CCC2(CCCC2)CC1", "score": -1.5031447410583496, "best_so_far": 0.09763296693563461}
+{"call": 63121, "smiles": "O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.07106351852417, "best_so_far": 0.09763296693563461}
+{"call": 63122, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "score": -0.7367542386054993, "best_so_far": 0.09763296693563461}
+{"call": 63123, "smiles": "c1ccc(-c2nc(CNCC3CCOC3)cs2)cc1", "score": -1.567596673965454, "best_so_far": 0.09763296693563461}
+{"call": 63124, "smiles": "C[C@H]1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "score": -1.2250727415084839, "best_so_far": 0.09763296693563461}
+{"call": 63125, "smiles": "O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2s1", "score": -1.0500568151474, "best_so_far": 0.09763296693563461}
+{"call": 63126, "smiles": "Nc1cc(F)c(-c2ccccc2)cc1NC(=O)C1CCCCC1", "score": -0.9058598279953003, "best_so_far": 0.09763296693563461}
+{"call": 63127, "smiles": "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.099746584892273, "best_so_far": 0.09763296693563461}
+{"call": 63128, "smiles": "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.046593427658081, "best_so_far": 0.09763296693563461}
+{"call": 63129, "smiles": "Cc1cccc(C[C@H](O)CNC(=O)c2ccc(C)nc2)c1", "score": -1.4164668321609497, "best_so_far": 0.09763296693563461}
+{"call": 63130, "smiles": "O=C(NCc1ccc(F)cc1Cl)N1CCC2(CCC2)CC1", "score": -1.0187933444976807, "best_so_far": 0.09763296693563461}
+{"call": 63131, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)nn1", "score": -0.8768090009689331, "best_so_far": 0.09763296693563461}
+{"call": 63132, "smiles": "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "score": -1.1147173643112183, "best_so_far": 0.09763296693563461}
+{"call": 63133, "smiles": "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1Cl", "score": -0.9439073801040649, "best_so_far": 0.09763296693563461}
+{"call": 63134, "smiles": "O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CC12CC[NH2+]CC2", "score": -1.3749912977218628, "best_so_far": 0.09763296693563461}
+{"call": 63135, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cn1", "score": -0.9327161312103271, "best_so_far": 0.09763296693563461}
+{"call": 63136, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1F", "score": -0.874936580657959, "best_so_far": 0.09763296693563461}
+{"call": 63137, "smiles": "O=[N+]([O-])c1ccc(CN2CCC(O)C(O)(c3ccccc3)C2)cc1", "score": -1.4240494966506958, "best_so_far": 0.09763296693563461}
+{"call": 63138, "smiles": "O=C([C@H]1CCCO1)N1CCc2cn(Cc3ccccc3)nc2C1", "score": -1.081088900566101, "best_so_far": 0.09763296693563461}
+{"call": 63139, "smiles": "Cc1nnc(N(C)Cc2ccccc2)n1-c1ccc(F)cc1", "score": -1.0307464599609375, "best_so_far": 0.09763296693563461}
+{"call": 63140, "smiles": "COc1ccc2nc(Cc3ccc(-c4ccccc4)cc3)[nH]c2c1", "score": -1.0092620849609375, "best_so_far": 0.09763296693563461}
+{"call": 63141, "smiles": "O=C(N[C@@H]1CCC[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "score": -1.045994520187378, "best_so_far": 0.09763296693563461}
+{"call": 63142, "smiles": "Nc1ccccc1C(=O)N1CCC(Nc2ccc(Cl)cc2)CC1", "score": -0.9432569146156311, "best_so_far": 0.09763296693563461}
+{"call": 63143, "smiles": "CCCCC(=O)N[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1", "score": -1.3432590961456299, "best_so_far": 0.09763296693563461}
+{"call": 63144, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.8976824283599854, "best_so_far": 0.09763296693563461}
+{"call": 63145, "smiles": "O=C(Nc1ccccc1F)N1CCN(c2ccc([O-])cc2)CC1", "score": -1.0653953552246094, "best_so_far": 0.09763296693563461}
+{"call": 63146, "smiles": "O=C(Nc1ccc(F)cc1)N1CCC(N2CCNC2=O)CC1", "score": -1.040915608406067, "best_so_far": 0.09763296693563461}
+{"call": 63147, "smiles": "Cc1ccc(C2CC(NC(=O)c3ccc(C)nc3)C2)cc1", "score": -1.147944688796997, "best_so_far": 0.09763296693563461}
+{"call": 63148, "smiles": "Cc1ccccc1NC(=O)c1ccc(F)cc1", "score": -1.5635842084884644, "best_so_far": 0.09763296693563461}
+{"call": 63149, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "score": -0.8339084982872009, "best_so_far": 0.09763296693563461}
+{"call": 63150, "smiles": "Cc1ccc(O)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -1.136625051498413, "best_so_far": 0.09763296693563461}
+{"call": 63151, "smiles": "Cc1ccc(Br)c(NC(=O)C2CCN(c3ccccc3)CC2)c1", "score": -0.9261172413825989, "best_so_far": 0.09763296693563461}
+{"call": 63152, "smiles": "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(F)ccc1F", "score": -0.8099106550216675, "best_so_far": 0.09763296693563461}
+{"call": 63153, "smiles": "Clc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1Br", "score": -1.1504502296447754, "best_so_far": 0.09763296693563461}
+{"call": 63154, "smiles": "O=C(Nc1ccc(-c2ccccc2)nc1)c1ccc(F)cc1Cl", "score": -0.8738268613815308, "best_so_far": 0.09763296693563461}
+{"call": 63155, "smiles": "Cc1ccc(C[NH2+][C@@H]2CCN(c3ccccc3)[C@@H](C)C2)cc1", "score": -1.286440372467041, "best_so_far": 0.09763296693563461}
+{"call": 63156, "smiles": "Clc1ccc(COc2ccc(Cl)cc2-c2ccccc2)cc1", "score": -1.104982614517212, "best_so_far": 0.09763296693563461}
+{"call": 63157, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cc(Cl)ccc1Cl", "score": -0.8268393874168396, "best_so_far": 0.09763296693563461}
+{"call": 63158, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCN(c2ccccc2)CC1", "score": -0.9743839502334595, "best_so_far": 0.09763296693563461}
+{"call": 63159, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cc(Cl)ccc1F", "score": -0.8987241983413696, "best_so_far": 0.09763296693563461}
+{"call": 63160, "smiles": "Cc1ccc(Cl)c(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c1", "score": -1.0792099237442017, "best_so_far": 0.09763296693563461}
+{"call": 63161, "smiles": "O=C(NC1CCCC1)c1ccc(-c2nc3ccccc3[nH]2)cc1", "score": -1.0033036470413208, "best_so_far": 0.09763296693563461}
+{"call": 63162, "smiles": "O=C(N[C@H]1CCCN(c2nc3ccccc3s2)C1)c1ccco1", "score": -0.9617189168930054, "best_so_far": 0.09763296693563461}
+{"call": 63163, "smiles": "O=C(N[C@@H]1CCC[C@@H](n2cccn2)C1)c1cc2ccccc2[nH]1", "score": -1.0549405813217163, "best_so_far": 0.09763296693563461}
+{"call": 63164, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2o1", "score": -0.9960409998893738, "best_so_far": 0.09763296693563461}
+{"call": 63165, "smiles": "C[C@H]1CN(c2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)nc1", "score": -0.9399503469467163, "best_so_far": 0.09763296693563461}
+{"call": 63166, "smiles": "O=C(Nc1cccc2nc[nH]c12)c1ccn(-c2ccccc2)n1", "score": -0.988689661026001, "best_so_far": 0.09763296693563461}
+{"call": 63167, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "score": -0.9589158296585083, "best_so_far": 0.09763296693563461}
+{"call": 63168, "smiles": "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.024656891822815, "best_so_far": 0.09763296693563461}
+{"call": 63169, "smiles": "O=C1CN(C(=O)NC2CC[NH+](C3CCCCC3)CC2)CCN1", "score": -1.245843768119812, "best_so_far": 0.09763296693563461}
+{"call": 63170, "smiles": "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)c1", "score": -1.008176326751709, "best_so_far": 0.09763296693563461}
+{"call": 63171, "smiles": "O=C(Nc1cn(C2CCCCC2)nn1)N1CCc2ccccc21", "score": -1.038853406906128, "best_so_far": 0.09763296693563461}
+{"call": 63172, "smiles": "Cc1ccccc1C(=O)N[C@H]1CC(=O)N(C2CCCCC2)C1", "score": -1.1417148113250732, "best_so_far": 0.09763296693563461}
+{"call": 63173, "smiles": "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9519726634025574, "best_so_far": 0.09763296693563461}
+{"call": 63174, "smiles": "O=C(Nc1ccc(O)cc1)[C@H]1CCCN(c2ccccc2Cl)C1", "score": -1.0226126909255981, "best_so_far": 0.09763296693563461}
+{"call": 63175, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "score": -1.0566743612289429, "best_so_far": 0.09763296693563461}
+{"call": 63176, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(F)n1", "score": -0.9088233709335327, "best_so_far": 0.09763296693563461}
+{"call": 63177, "smiles": "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0247995853424072, "best_so_far": 0.09763296693563461}
+{"call": 63178, "smiles": "Cc1cccnc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.8941262364387512, "best_so_far": 0.09763296693563461}
+{"call": 63179, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ncccc1Cl", "score": -0.780273973941803, "best_so_far": 0.09763296693563461}
+{"call": 63180, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1O", "score": -1.00383460521698, "best_so_far": 0.09763296693563461}
+{"call": 63181, "smiles": "C[C@H]1C[C@@H](NC(=O)[C@H]2CCCCO2)CCN1c1ccc(F)cc1", "score": -1.0650880336761475, "best_so_far": 0.09763296693563461}
+{"call": 63182, "smiles": "Cc1ccc(C)c(C(=O)Nc2ccc(N3CCCCC3)cc2)c1", "score": -1.1023871898651123, "best_so_far": 0.09763296693563461}
+{"call": 63183, "smiles": "CC1COCCN(C(=O)Nc2ccc(N3CCCCC3)cc2)C1", "score": -1.5106805562973022, "best_so_far": 0.09763296693563461}
+{"call": 63184, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(Cl)ccc1F", "score": -0.823295533657074, "best_so_far": 0.09763296693563461}
+{"call": 63185, "smiles": "Cc1ccc(Cl)cc1NC(=O)C1CCN(c2ccccc2)CC1", "score": -0.9547469019889832, "best_so_far": 0.09763296693563461}
+{"call": 63186, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1cc(F)ccc1F", "score": -0.9561055898666382, "best_so_far": 0.09763296693563461}
+{"call": 63187, "smiles": "Cc1ccc(F)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "score": -1.036651849746704, "best_so_far": 0.09763296693563461}
+{"call": 63188, "smiles": "Cc1ccc(Cl)cc1NC(=O)C1CCN(c2ccccn2)CC1", "score": -0.9304665327072144, "best_so_far": 0.09763296693563461}
+{"call": 63189, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "score": -1.0598175525665283, "best_so_far": 0.09763296693563461}
+{"call": 63190, "smiles": "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ncccc1F", "score": -0.8237643837928772, "best_so_far": 0.09763296693563461}
+{"call": 63191, "smiles": "O=C(NC1CCCCCC1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -1.1757848262786865, "best_so_far": 0.09763296693563461}
+{"call": 63192, "smiles": "Cc1cccnc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9056434631347656, "best_so_far": 0.09763296693563461}
+{"call": 63193, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1", "score": -1.1033272743225098, "best_so_far": 0.09763296693563461}
+{"call": 63194, "smiles": "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(N)c1", "score": -1.0516632795333862, "best_so_far": 0.09763296693563461}
+{"call": 63195, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1Cl", "score": -0.7487657070159912, "best_so_far": 0.09763296693563461}
+{"call": 63196, "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(F)ccc1F", "score": -0.8919912576675415, "best_so_far": 0.09763296693563461}
+{"call": 63197, "smiles": "O=C(Nc1cc(F)ccc1F)N1CCN(c2ccccc2)CC1", "score": -0.969702422618866, "best_so_far": 0.09763296693563461}
+{"call": 63198, "smiles": "Cc1ccc(Cl)c(NC(=O)N2CCO[C@H](c3ccccc3)C2)c1", "score": -1.1051504611968994, "best_so_far": 0.09763296693563461}
+{"call": 63199, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cc(Br)ccc1F", "score": -0.8662123680114746, "best_so_far": 0.09763296693563461}
+{"call": 63200, "smiles": "Cc1ccc(Cl)cc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -0.9558240175247192, "best_so_far": 0.09763296693563461}
+{"call": 63201, "smiles": "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccncc1O", "score": -1.0954865217208862, "best_so_far": 0.09763296693563461}
+{"call": 63202, "smiles": "Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(F)cc2)C1", "score": -0.9889460802078247, "best_so_far": 0.09763296693563461}
+{"call": 63203, "smiles": "Cc1cccnc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0012785196304321, "best_so_far": 0.09763296693563461}
+{"call": 63204, "smiles": "Cc1cccnc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "score": -1.0009539127349854, "best_so_far": 0.09763296693563461}
+{"call": 63205, "smiles": "Nc1ccc(F)cc1NC(=O)N1CCN(c2ccccc2)CC1", "score": -0.9921332597732544, "best_so_far": 0.09763296693563461}
+{"call": 63206, "smiles": "Nc1ccc(F)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "score": -1.099973201751709, "best_so_far": 0.09763296693563461}
+{"call": 63207, "smiles": "O=C(NC1CCN(c2ccccc2)CC1)c1cc(Cl)ccc1F", "score": -0.9906749725341797, "best_so_far": 0.09763296693563461}
+{"call": 63208, "smiles": "O=C(Nc1cc(Cl)ccc1F)N1CCO[C@H](c2ccccc2)C1", "score": -1.0483121871948242, "best_so_far": 0.09763296693563461}
+{"call": 63209, "smiles": "Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)n1", "score": -0.9734205007553101, "best_so_far": 0.09763296693563461}
+{"call": 63210, "smiles": "Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)c1", "score": -1.1783137321472168, "best_so_far": 0.09763296693563461}
+{"call": 63211, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Br)c1", "score": -1.0060667991638184, "best_so_far": 0.09763296693563461}
+{"call": 63212, "smiles": "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "score": -0.882339358329773, "best_so_far": 0.09763296693563461}
+{"call": 63213, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1cc(Cl)ccc1F", "score": -0.7819523215293884, "best_so_far": 0.09763296693563461}
+{"call": 63214, "smiles": "Cc1ccc(O)cc1C(=O)NC1CCN(c2ccccc2)CC1", "score": -1.131248116493225, "best_so_far": 0.09763296693563461}
+{"call": 63215, "smiles": "O=C(Nc1cc(Cl)ccc1Cl)C1CCN(c2ccccn2)CC1", "score": -0.7296011447906494, "best_so_far": 0.09763296693563461}
+{"call": 63216, "smiles": "O=C(NC1CCN(c2ccccn2)CC1)c1cc(Cl)ccc1F", "score": -0.7914132475852966, "best_so_far": 0.09763296693563461}
+{"call": 63217, "smiles": "O=C(Nc1ccc(Cl)cc1F)c1ccc(-c2ccccc2)cc1", "score": -1.072275161743164, "best_so_far": 0.09763296693563461}
+{"call": 63218, "smiles": "Cc1ccc(C(=O)NC2CCN(c3ccccc3)C2=O)cc1", "score": -1.2125014066696167, "best_so_far": 0.09763296693563461}
+{"call": 63219, "smiles": "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -0.9000301361083984, "best_so_far": 0.09763296693563461}
+{"call": 63220, "smiles": "O=C(Nc1ccc(F)cc1Cl)c1ccc(-c2ccccc2)cc1", "score": -0.960092306137085, "best_so_far": 0.09763296693563461}
+{"call": 63221, "smiles": "CC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1", "score": -1.3042235374450684, "best_so_far": 0.09763296693563461}
+{"call": 63222, "smiles": "CCOc1ccc(NC(=O)c2cc(Br)co2)cc1", "score": -1.537213921546936, "best_so_far": 0.09763296693563461}
+{"call": 63223, "smiles": "C[C@@H](C1CCCCC1)[NH+]1CCN(C=O)CC1", "score": -1.6732275485992432, "best_so_far": 0.09763296693563461}
+{"call": 63224, "smiles": "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "score": -1.1393362283706665, "best_so_far": 0.09763296693563461}
+{"call": 63225, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n[nH]1", "score": -1.1102770566940308, "best_so_far": 0.09763296693563461}
+{"call": 63226, "smiles": "CN1CCN(c2ccc(CNc3ccc(F)cc3)cc2)CC1", "score": -1.2701013088226318, "best_so_far": 0.09763296693563461}
+{"call": 63227, "smiles": "CC(O)(CNC(=O)Cc1ccc(Cl)cc1)c1ccccc1", "score": -1.5794932842254639, "best_so_far": 0.09763296693563461}
+{"call": 63228, "smiles": "C[C@@H]1CCC[NH+](C2CCN(C(=O)NC3CCCCCC3)CC2)C1", "score": -1.1705617904663086, "best_so_far": 0.09763296693563461}
+{"call": 63229, "smiles": "O=C(Nc1ccc(Br)cc1)C(=O)Nc1cccc(F)c1", "score": -1.3108333349227905, "best_so_far": 0.09763296693563461}
+{"call": 63230, "smiles": "O=C(Cc1ccccc1)N1CC[NH+](Cc2cccc(Br)c2)CC1", "score": -1.3228470087051392, "best_so_far": 0.09763296693563461}
+{"call": 63231, "smiles": "C[C@@H]1CN(CC2CCCCC2)CC[NH+]1Cc1ccc(Br)cc1", "score": -1.2505314350128174, "best_so_far": 0.09763296693563461}
+{"call": 63232, "smiles": "CC1=CCN(C(=O)N[C@@H]2CCCO[C@H]2c2ccccc2)CC1", "score": -1.4800381660461426, "best_so_far": 0.09763296693563461}
+{"call": 63233, "smiles": "Cc1ccc(S(=O)(=O)N2CCN(Cc3csc(C)n3)CC2)cc1", "score": -1.0138392448425293, "best_so_far": 0.09763296693563461}
+{"call": 63234, "smiles": "C[C@H]1C[NH+](CC2CCOCC2)CCN1Cc1ccc(Cl)cc1", "score": -1.2177348136901855, "best_so_far": 0.09763296693563461}
+{"call": 63235, "smiles": "O=C(NCCCO)c1ccccc1Cc1ccccc1", "score": -1.6085000038146973, "best_so_far": 0.09763296693563461}
+{"call": 63236, "smiles": "Cc1ccc(CN2CCCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.4112391471862793, "best_so_far": 0.09763296693563461}
+{"call": 63237, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.33377504348754883, "best_so_far": 0.09763296693563461}
+{"call": 63238, "smiles": "O=C(NCCc1ccc(Br)cc1)N[C@@H]1CCOC1", "score": -1.5698598623275757, "best_so_far": 0.09763296693563461}
+{"call": 63239, "smiles": "O=C(NC1CCC([NH+]2CCCC2)CC1)c1cc2ccccc2[nH]1", "score": -1.0945221185684204, "best_so_far": 0.09763296693563461}
+{"call": 63240, "smiles": "COc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1", "score": -1.1522164344787598, "best_so_far": 0.09763296693563461}
+{"call": 63241, "smiles": "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "score": -1.1394596099853516, "best_so_far": 0.09763296693563461}
+{"call": 63242, "smiles": "O=C(Cc1ccc(Nc2ccc(Cl)nn2)cc1)N1CCOCC1", "score": -1.0828038454055786, "best_so_far": 0.09763296693563461}
+{"call": 63243, "smiles": "Cc1ccc2cc(NC(=O)CCNc3ccccc3)ccc2c1", "score": -1.3430931568145752, "best_so_far": 0.09763296693563461}
+{"call": 63244, "smiles": "O=C(O)Cc1ccc(NC(=O)Cc2ccccc2)cc1", "score": -1.6175401210784912, "best_so_far": 0.09763296693563461}
+{"call": 63245, "smiles": "O=C(Nc1ccn(-c2ccccc2)n1)c1ccc2occc2c1", "score": -1.1565992832183838, "best_so_far": 0.09763296693563461}
+{"call": 63246, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1cc(F)ccc1Cl", "score": -1.1224466562271118, "best_so_far": 0.09763296693563461}
+{"call": 63247, "smiles": "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1O", "score": -1.0111151933670044, "best_so_far": 0.09763296693563461}
+{"call": 63248, "smiles": "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "score": -0.9912151098251343, "best_so_far": 0.09763296693563461}
+{"call": 63249, "smiles": "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "score": -0.8975692391395569, "best_so_far": 0.09763296693563461}
+{"call": 63250, "smiles": "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)no1", "score": -0.9814589619636536, "best_so_far": 0.09763296693563461}
+{"call": 63251, "smiles": "Clc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2437289953231812, "best_so_far": 0.09763296693563461}
+{"call": 63252, "smiles": "CC1(NCc2ccccc2)CCN(c2ccc(Br)cc2)CC1", "score": -1.4529095888137817, "best_so_far": 0.09763296693563461}
+{"call": 63253, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(Cl)cc2)CC1", "score": -0.6775555610656738, "best_so_far": 0.09763296693563461}
+{"call": 63254, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6697845458984375, "best_so_far": 0.09763296693563461}
+{"call": 63255, "smiles": "CCc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "score": -1.111829400062561, "best_so_far": 0.09763296693563461}
+{"call": 63256, "smiles": "O=C(c1ncccc1O)N1CCC(Oc2ccc(Cl)cc2)CC1", "score": -1.0140953063964844, "best_so_far": 0.09763296693563461}
+{"call": 63257, "smiles": "CN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "score": -1.1511356830596924, "best_so_far": 0.09763296693563461}
+{"call": 63258, "smiles": "Cc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1", "score": -1.2590571641921997, "best_so_far": 0.09763296693563461}
+{"call": 63259, "smiles": "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "score": -1.1452361345291138, "best_so_far": 0.09763296693563461}
+{"call": 63260, "smiles": "Cc1ccc(NC(=O)N2CCN(c3ccccc3Br)CC2)cc1", "score": -0.9673505425453186, "best_so_far": 0.09763296693563461}
+{"call": 63261, "smiles": "[NH3+]c1ccccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(F)cc1", "score": -1.0819724798202515, "best_so_far": 0.09763296693563461}
+{"call": 63262, "smiles": "O=C(NC1CCC([NH+]2CCOCC2)CC1)c1ccc(O)cc1F", "score": -1.0730972290039062, "best_so_far": 0.09763296693563461}
+{"call": 63263, "smiles": "C[C@@H]1C[C@H](C)CN(C(=O)c2ccc(NC(N)=O)cc2)C1", "score": -1.1790660619735718, "best_so_far": 0.09763296693563461}
+{"call": 63264, "smiles": "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "score": -1.5718958377838135, "best_so_far": 0.09763296693563461}
+{"call": 63265, "smiles": "Cc1ccc(C(=O)NCc2ccc3nc(C)[nH]c3c2)cc1", "score": -1.0205155611038208, "best_so_far": 0.09763296693563461}
+{"call": 63266, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "score": -0.9663870334625244, "best_so_far": 0.09763296693563461}
+{"call": 63267, "smiles": "O=C(N[C@@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "score": -1.048722743988037, "best_so_far": 0.09763296693563461}
+{"call": 63268, "smiles": "O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccc(F)cc2)s1", "score": -0.6700623035430908, "best_so_far": 0.09763296693563461}
+{"call": 63269, "smiles": "O=C(c1ncccc1F)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -0.9229089021682739, "best_so_far": 0.09763296693563461}
+{"call": 63270, "smiles": "[NH3+]c1ccccc1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "score": -1.0354969501495361, "best_so_far": 0.09763296693563461}
+{"call": 63271, "smiles": "O=C(N[C@H]1CCCC[C@H]1F)N1CCCC[C@@H]1c1cccc(F)c1", "score": -0.960959255695343, "best_so_far": 0.09763296693563461}
+{"call": 63272, "smiles": "Cc1cc(C(=O)Nc2nc(-c3cccc(Br)c3)ns2)n[nH]1", "score": -0.6513956785202026, "best_so_far": 0.09763296693563461}
+{"call": 63273, "smiles": "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "score": -0.9566910266876221, "best_so_far": 0.09763296693563461}
+{"call": 63274, "smiles": "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "score": -0.8770509362220764, "best_so_far": 0.09763296693563461}
+{"call": 63275, "smiles": "Cc1cccc(N2CCN(C(=O)c3cc(C)c4ccccc4n3)CC2)c1", "score": -0.5276613235473633, "best_so_far": 0.09763296693563461}
+{"call": 63276, "smiles": "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37804943323135376, "best_so_far": 0.09763296693563461}
+{"call": 63277, "smiles": "Cc1nc(-c2ccc(NCCC(=O)N3CCOCC3)cc2)no1", "score": -1.3033567667007446, "best_so_far": 0.09763296693563461}
+{"call": 63278, "smiles": "O=C(C[NH+]1CCCCC1)N[C@@H]1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -1.2881267070770264, "best_so_far": 0.09763296693563461}
+{"call": 63279, "smiles": "O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCOCC2)nc1", "score": -1.4320406913757324, "best_so_far": 0.09763296693563461}
+{"call": 63280, "smiles": "O=C(CNc1ccc(-c2ccc(Cl)cc2)cc1)N1CCOCC1", "score": -1.416269063949585, "best_so_far": 0.09763296693563461}
+{"call": 63281, "smiles": "CS(=O)(=O)c1ccc(C(=O)NC2CCC3(CCCO3)CC2)o1", "score": -1.5024477243423462, "best_so_far": 0.09763296693563461}
+{"call": 63282, "smiles": "NS(=O)(=O)c1cccc(C(=O)N[C@H]2CCC3(CCCC3)C2)c1", "score": -1.4070085287094116, "best_so_far": 0.09763296693563461}
+{"call": 63283, "smiles": "Cc1noc(CC2CCN(C(=O)CC3CCCC3)CC2)n1", "score": -1.2411468029022217, "best_so_far": 0.09763296693563461}
+{"call": 63284, "smiles": "O=C(N[C@@H]1CCC[NH+](C2CC3(CCC3)C2)C1)C1CCCC1", "score": -1.3859864473342896, "best_so_far": 0.09763296693563461}
+{"call": 63285, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.43619370460510254, "best_so_far": 0.09763296693563461}
+{"call": 63286, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(C)ccc4n3)CC2)cc1", "score": -0.6121659278869629, "best_so_far": 0.09763296693563461}
+{"call": 63287, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "score": -0.46818244457244873, "best_so_far": 0.09763296693563461}
+{"call": 63288, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5326481461524963, "best_so_far": 0.09763296693563461}
+{"call": 63289, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Br)cc2)CC1", "score": -0.40713006258010864, "best_so_far": 0.09763296693563461}
+{"call": 63290, "smiles": "NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "score": -1.14518404006958, "best_so_far": 0.09763296693563461}
+{"call": 63291, "smiles": "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1948908567428589, "best_so_far": 0.09763296693563461}
+{"call": 63292, "smiles": "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "score": -1.1386194229125977, "best_so_far": 0.09763296693563461}
+{"call": 63293, "smiles": "C[NH+]1CCC(NC(=O)c2ccc(-c3cccc(F)c3)cc2)CC1", "score": -1.095115303993225, "best_so_far": 0.09763296693563461}
+{"call": 63294, "smiles": "Cc1cc(NC(=O)[C@H]2CCN(c3cccc(Br)c3)C2)no1", "score": -1.0312575101852417, "best_so_far": 0.09763296693563461}
+{"call": 63295, "smiles": "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)cn1", "score": -1.2328450679779053, "best_so_far": 0.09763296693563461}
+{"call": 63296, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)n[nH]1", "score": -0.9020007252693176, "best_so_far": 0.09763296693563461}
+{"call": 63297, "smiles": "O=C(c1ccc2ccc(O)cc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6692661046981812, "best_so_far": 0.09763296693563461}
+{"call": 63298, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCC(c2ccc([O-])cc2)CC1", "score": -0.957780659198761, "best_so_far": 0.09763296693563461}
+{"call": 63299, "smiles": "Cc1ccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.6012412309646606, "best_so_far": 0.09763296693563461}
+{"call": 63300, "smiles": "Cc1ccc(C2CCN(C(=O)c3c(F)cc(F)cc3F)CC2)cc1", "score": -0.4267299473285675, "best_so_far": 0.09763296693563461}
+{"call": 63301, "smiles": "O=C(N[C@@H]1CCCC[C@@H]1F)c1ccc(-c2ccc(F)cc2)nc1", "score": -0.8574732542037964, "best_so_far": 0.09763296693563461}
+{"call": 63302, "smiles": "Cc1ccc(-c2ccc(O)cc2)cc1NC(=O)c1ccccc1", "score": -1.1826242208480835, "best_so_far": 0.09763296693563461}
+{"call": 63303, "smiles": "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "score": -1.0065631866455078, "best_so_far": 0.09763296693563461}
+{"call": 63304, "smiles": "O=C(Nc1ccccc1F)N1CCCC[C@H]1c1ccc(F)cc1", "score": -1.0410479307174683, "best_so_far": 0.09763296693563461}
+{"call": 63305, "smiles": "Cc1ccc(OC2CCN(C(=O)c3ccccc3O)CC2)cc1", "score": -1.3868882656097412, "best_so_far": 0.09763296693563461}
+{"call": 63306, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.7524380683898926, "best_so_far": 0.09763296693563461}
+{"call": 63307, "smiles": "O=C(c1ccc(F)c2cccnc12)N1CCC[C@@H](c2ccc(F)cc2)C1", "score": -0.4724792242050171, "best_so_far": 0.09763296693563461}
+{"call": 63308, "smiles": "Cc1ccc(-c2ncccc2C(=O)N2CCC(C[NH3+])CC2)cc1", "score": -0.953372597694397, "best_so_far": 0.09763296693563461}
+{"call": 63309, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "score": -0.374491810798645, "best_so_far": 0.09763296693563461}
+{"call": 63310, "smiles": "Cc1ccc(N2CCN(C(=O)c3cccc4ccc(C)nc34)CC2)cc1", "score": -0.5772358775138855, "best_so_far": 0.09763296693563461}
+{"call": 63311, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.4580543041229248, "best_so_far": 0.09763296693563461}
+{"call": 63312, "smiles": "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2c1", "score": -0.6223350763320923, "best_so_far": 0.09763296693563461}
+{"call": 63313, "smiles": "Nc1ccccc1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "score": -1.0533417463302612, "best_so_far": 0.09763296693563461}
+{"call": 63314, "smiles": "Cc1ncccc1C(=O)N1CCN(Cc2cccc(O)c2)CC1", "score": -1.0718547105789185, "best_so_far": 0.09763296693563461}
+{"call": 63315, "smiles": "C[C@H](c1cccc(F)c1)N1CCN(C(=O)c2cccnc2)CC1", "score": -0.9919295907020569, "best_so_far": 0.09763296693563461}
+{"call": 63316, "smiles": "COc1ccc(C(=O)N2CCC(c3cccc(F)c3)CC2)cn1", "score": -0.9776992201805115, "best_so_far": 0.09763296693563461}
+{"call": 63317, "smiles": "Cc1ccc2nc(C(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2c1", "score": -0.6417461633682251, "best_so_far": 0.09763296693563461}
+{"call": 63318, "smiles": "O=C(c1ccc2cc(F)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.6867700815200806, "best_so_far": 0.09763296693563461}
+{"call": 63319, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "score": -0.44655030965805054, "best_so_far": 0.09763296693563461}
+{"call": 63320, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "score": -0.46085044741630554, "best_so_far": 0.09763296693563461}
+{"call": 63321, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4cc(N)ccc4n3)CC2)cc1", "score": -0.5501154065132141, "best_so_far": 0.09763296693563461}
+{"call": 63322, "smiles": "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3894348442554474, "best_so_far": 0.09763296693563461}
+{"call": 63323, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "score": -0.41654062271118164, "best_so_far": 0.09763296693563461}
+{"call": 63324, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCC4=O)CC2)cc1", "score": -0.8140270709991455, "best_so_far": 0.09763296693563461}
+{"call": 63325, "smiles": "O=C(c1cnc2ccc(F)cc2c1)N1CCC(c2ccc([O-])cc2)CC1", "score": -0.6374611258506775, "best_so_far": 0.09763296693563461}
+{"call": 63326, "smiles": "Cc1nc2ccccc2cc1C(=O)N1CCC(c2ccc(F)cc2)CC1", "score": -0.42613083124160767, "best_so_far": 0.09763296693563461}
+{"call": 63327, "smiles": "Cc1cc(F)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1F", "score": -0.41243627667427063, "best_so_far": 0.09763296693563461}
+{"call": 63328, "smiles": "Cc1ccc(C2CCN(C(=O)c3c(C)cc(C)nc3C)CC2)cc1", "score": -0.5053766369819641, "best_so_far": 0.09763296693563461}
+{"call": 63329, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.3628780245780945, "best_so_far": 0.09763296693563461}
+{"call": 63330, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.47299259901046753, "best_so_far": 0.09763296693563461}
+{"call": 63331, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.5011312961578369, "best_so_far": 0.09763296693563461}
+{"call": 63332, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3455176055431366, "best_so_far": 0.09763296693563461}
+{"call": 63333, "smiles": "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.3982582092285156, "best_so_far": 0.09763296693563461}
+{"call": 63334, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5490687489509583, "best_so_far": 0.09763296693563461}
+{"call": 63335, "smiles": "O=C1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "score": -0.6505944728851318, "best_so_far": 0.09763296693563461}
+{"call": 63336, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.45051753520965576, "best_so_far": 0.09763296693563461}
+{"call": 63337, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(O)cc4)CC3)cc2n1", "score": -0.5318317413330078, "best_so_far": 0.09763296693563461}
+{"call": 63338, "smiles": "O=C(c1ccc2ccc(Cl)cc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.519546389579773, "best_so_far": 0.09763296693563461}
+{"call": 63339, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4585017263889313, "best_so_far": 0.09763296693563461}
+{"call": 63340, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.884484589099884, "best_so_far": 0.09763296693563461}
+{"call": 63341, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCCC(c3ccc(C)cc3)C2)c1", "score": -1.0409157276153564, "best_so_far": 0.09763296693563461}
+{"call": 63342, "smiles": "O=C(c1ccc2ncc(I)cc2c1)N1CCC[C@H](c2ccc(F)cc2)C1", "score": -0.45581406354904175, "best_so_far": 0.09763296693563461}
+{"call": 63343, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC[C@H](c2ccc(Cl)cc2)C1", "score": -0.7362629771232605, "best_so_far": 0.09763296693563461}
+{"call": 63344, "smiles": "Cc1cc(C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)C2)c2ccccc2n1", "score": -0.3654583692550659, "best_so_far": 0.09763296693563461}
+{"call": 63345, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "score": -0.5331423282623291, "best_so_far": 0.09763296693563461}
+{"call": 63346, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "score": -0.39405468106269836, "best_so_far": 0.09763296693563461}
+{"call": 63347, "smiles": "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "score": -0.554749071598053, "best_so_far": 0.09763296693563461}
+{"call": 63348, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)cc1", "score": -0.7114251852035522, "best_so_far": 0.09763296693563461}
+{"call": 63349, "smiles": "Oc1ccc(CNc2ccc(-c3ccc(O)cc3)cc2)cc1", "score": -1.4524849653244019, "best_so_far": 0.09763296693563461}
+{"call": 63350, "smiles": "CC1CN(Cc2ccccc2)CCN1Cc1ccc(O)cc1", "score": -1.4827300310134888, "best_so_far": 0.09763296693563461}
+{"call": 63351, "smiles": "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "score": -1.2011736631393433, "best_so_far": 0.09763296693563461}
+{"call": 63352, "smiles": "O=C(NCc1ccc2occc2c1)N1CCCC2(CC2)C1", "score": -1.409935474395752, "best_so_far": 0.09763296693563461}
+{"call": 63353, "smiles": "Cc1ccc(N2CCN(C(=O)N3CCC4(CCCCC4)CC3)CC2)cc1", "score": -1.0024880170822144, "best_so_far": 0.09763296693563461}
+{"call": 63354, "smiles": "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "score": -1.0122065544128418, "best_so_far": 0.09763296693563461}
+{"call": 63355, "smiles": "Cc1ccc(NC(=O)CCc2noc(C3CCCCC3)n2)cc1", "score": -1.205341100692749, "best_so_far": 0.09763296693563461}
+{"call": 63356, "smiles": "O=C(Nc1ccc2[nH]ccc2c1)c1cc(-c2ccccc2)on1", "score": -1.1662936210632324, "best_so_far": 0.09763296693563461}
+{"call": 63357, "smiles": "c1ccc(COc2cc3ccccc3nc2-c2ccccc2)cc1", "score": -1.1377758979797363, "best_so_far": 0.09763296693563461}
+{"call": 63358, "smiles": "CC(=O)N1CCCC[C@@H]1c1ccc(C(=O)N2CCCC2)cc1", "score": -1.1233993768692017, "best_so_far": 0.09763296693563461}
+{"call": 63359, "smiles": "Cc1ccccc1CC(=O)N[C@H]1CCCO[C@H]1c1ccccc1", "score": -1.4258983135223389, "best_so_far": 0.09763296693563461}
+{"call": 63360, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1csc2ccccc12", "score": -0.807368278503418, "best_so_far": 0.09763296693563461}
+{"call": 63361, "smiles": "Cc1ccc(C[NH2+][C@@H]2CCO[C@H](c3ccc(F)cc3)C2)cc1", "score": -1.5058473348617554, "best_so_far": 0.09763296693563461}
+{"call": 63362, "smiles": "Cc1ccc(N2CC[C@H](NC(=O)c3ccccc3)C2=O)cc1", "score": -1.2167569398880005, "best_so_far": 0.09763296693563461}
+{"call": 63363, "smiles": "O=C(O)c1ccc(COCC2CCCCC2)cc1", "score": -1.676976203918457, "best_so_far": 0.09763296693563461}
+{"call": 63364, "smiles": "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "score": -1.2674747705459595, "best_so_far": 0.09763296693563461}
+{"call": 63365, "smiles": "O=C(Nc1ccc(N2CC[S+]([O-])CC2)cc1)c1ccccc1", "score": -1.3835647106170654, "best_so_far": 0.09763296693563461}
+{"call": 63366, "smiles": "CC1(C)[NH+](C(=O)NC[C@@H]2CC23CCOCC3)C1(C)C", "score": -1.4263205528259277, "best_so_far": 0.09763296693563461}
+{"call": 63367, "smiles": "CCCCC(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1", "score": -1.3671376705169678, "best_so_far": 0.09763296693563461}
+{"call": 63368, "smiles": "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cn1", "score": -1.2202149629592896, "best_so_far": 0.09763296693563461}
+{"call": 63369, "smiles": "NC(=O)Nc1ccc(OCc2ccccc2)cc1", "score": -1.6880950927734375, "best_so_far": 0.09763296693563461}
+{"call": 63370, "smiles": "Cc1ccc(Cc2noc(C[NH+]3CCCC[C@@H](C)C3)n2)cc1", "score": -1.2667511701583862, "best_so_far": 0.09763296693563461}
+{"call": 63371, "smiles": "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Cl)c1", "score": -1.0357306003570557, "best_so_far": 0.09763296693563461}
+{"call": 63372, "smiles": "Cc1cc(F)ccc1C(=O)NCCC(=O)N1CCC([NH3+])CC1", "score": -1.066449761390686, "best_so_far": 0.09763296693563461}
+{"call": 63373, "smiles": "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n[nH]1", "score": -1.110171914100647, "best_so_far": 0.09763296693563461}
+{"call": 63374, "smiles": "Cc1cc(OCc2ccccc2)cc(C2CCCCC2)c1O", "score": -1.2987582683563232, "best_so_far": 0.09763296693563461}
+{"call": 63375, "smiles": "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2cnccc2s1", "score": -0.6767041087150574, "best_so_far": 0.09763296693563461}
+{"call": 63376, "smiles": "Cc1ccc(CNC(=O)c2ccc3[nH]c(C)nc3c2)cc1", "score": -1.0254287719726562, "best_so_far": 0.09763296693563461}
+{"call": 63377, "smiles": "C[NH+]1CCC([NH2+]Cc2ccc(N3CC[NH+](C)CC3)cc2)CC1", "score": -1.3304353952407837, "best_so_far": 0.09763296693563461}
+{"call": 63378, "smiles": "Cc1ccc(C)c(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)c1", "score": -1.1601767539978027, "best_so_far": 0.09763296693563461}
+{"call": 63379, "smiles": "CN1CC[C@@H](C(=O)Nc2ccc(-c3ccccc3)cc2)C1=O", "score": -1.2159219980239868, "best_so_far": 0.09763296693563461}
+{"call": 63380, "smiles": "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ccc(F)cc1O", "score": -1.019258737564087, "best_so_far": 0.09763296693563461}
+{"call": 63381, "smiles": "COC(=O)c1ccc2c(c1)nnn2Cc1ccc(C)cc1", "score": -1.0328991413116455, "best_so_far": 0.09763296693563461}
+{"call": 63382, "smiles": "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "score": -1.440023422241211, "best_so_far": 0.09763296693563461}
+{"call": 63383, "smiles": "CN1CCN(c2ccc(Br)cc2OCc2ccccc2)CC1", "score": -1.1951318979263306, "best_so_far": 0.09763296693563461}
+{"call": 63384, "smiles": "O=C1C[C@@H]([NH2+]Cc2ccccc2)CN1c1ccc(Br)cc1", "score": -1.4541890621185303, "best_so_far": 0.09763296693563461}
+{"call": 63385, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1coc2ccccc12", "score": -0.9504976868629456, "best_so_far": 0.09763296693563461}
+{"call": 63386, "smiles": "Cc1ccc(N2CCN(C(=O)CC(c3ccccc3)C(C)C)CC2)cc1", "score": -0.9143203496932983, "best_so_far": 0.09763296693563461}
+{"call": 63387, "smiles": "CN(C(=O)c1ccc(N2CCNCC2)cc1)c1ccc(Cl)cc1", "score": -1.00067937374115, "best_so_far": 0.09763296693563461}
+{"call": 63388, "smiles": "O=C(OCc1ccc(N2CCCC2)cc1)C1CC1", "score": -1.6297374963760376, "best_so_far": 0.09763296693563461}
+{"call": 63389, "smiles": "C[NH+]1CC[C@H](C(=O)N[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)C1", "score": -1.121649980545044, "best_so_far": 0.09763296693563461}
+{"call": 63390, "smiles": "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.589870035648346, "best_so_far": 0.09763296693563461}
+{"call": 63391, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.9118002653121948, "best_so_far": 0.09763296693563461}
+{"call": 63392, "smiles": "CC(C)(C)c1ccc(C(=O)Nc2cc(Br)ccc2Cl)cc1", "score": -0.7163851261138916, "best_so_far": 0.09763296693563461}
+{"call": 63393, "smiles": "COc1ccc(CNc2cccc(S(C)(=O)=O)c2)cc1", "score": -1.5635472536087036, "best_so_far": 0.09763296693563461}
+{"call": 63394, "smiles": "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.344598650932312, "best_so_far": 0.09763296693563461}
+{"call": 63395, "smiles": "CC1CCN(C(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)CC1", "score": -1.2793911695480347, "best_so_far": 0.09763296693563461}
+{"call": 63396, "smiles": "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "score": -1.1456940174102783, "best_so_far": 0.09763296693563461}
+{"call": 63397, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Br)cc2)s1", "score": -0.669825553894043, "best_so_far": 0.09763296693563461}
+{"call": 63398, "smiles": "CCC(=O)N1CCC(NC(=O)N2CC[NH+]3CCCC3C2)CC1", "score": -0.9981969594955444, "best_so_far": 0.09763296693563461}
+{"call": 63399, "smiles": "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "score": -1.1702061891555786, "best_so_far": 0.09763296693563461}
+{"call": 63400, "smiles": "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(O)cc1F", "score": -1.0732433795928955, "best_so_far": 0.09763296693563461}
+{"call": 63401, "smiles": "Cc1cccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)c1", "score": -1.0185554027557373, "best_so_far": 0.09763296693563461}
+{"call": 63402, "smiles": "OC(COc1ccc(F)cc1)=NOCc1ccc(F)cc1", "score": -1.530945062637329, "best_so_far": 0.09763296693563461}
+{"call": 63403, "smiles": "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Br)cc2)C1", "score": -1.2097769975662231, "best_so_far": 0.09763296693563461}
+{"call": 63404, "smiles": "C[C@H](CC(=O)NCc1ccc(F)cc1)c1ccc(Br)cc1", "score": -1.184725284576416, "best_so_far": 0.09763296693563461}
+{"call": 63405, "smiles": "C[NH+]1CCN(C(=O)NC2CCN(c3ccccc3F)CC2)CC1", "score": -0.9999213218688965, "best_so_far": 0.09763296693563461}
+{"call": 63406, "smiles": "Cc1c(C(=O)Nc2ccc(F)cc2Cl)cnn1-c1ccccc1", "score": -0.6431401968002319, "best_so_far": 0.09763296693563461}
+{"call": 63407, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "score": -1.1777101755142212, "best_so_far": 0.09763296693563461}
+{"call": 63408, "smiles": "Cc1cc(C(=O)Nc2ccn(-c3ccc(N)cc3)n2)n[nH]1", "score": -1.024187445640564, "best_so_far": 0.09763296693563461}
+{"call": 63409, "smiles": "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "score": -0.8152904510498047, "best_so_far": 0.09763296693563461}
+{"call": 63410, "smiles": "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "score": -1.0846285820007324, "best_so_far": 0.09763296693563461}
+{"call": 63411, "smiles": "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)[C@H]1CCCC[C@H]1O", "score": -1.1551001071929932, "best_so_far": 0.09763296693563461}
+{"call": 63412, "smiles": "O=C(c1ccc(Cl)cc1)N1CCC(C(O)=NCc2ccccc2)CC1", "score": -1.0032362937927246, "best_so_far": 0.09763296693563461}
+{"call": 63413, "smiles": "CC(O)=Nc1cccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1", "score": -0.9567821621894836, "best_so_far": 0.09763296693563461}
+{"call": 63414, "smiles": "O=C(c1ccc2oc(=O)sc2c1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.7805799245834351, "best_so_far": 0.09763296693563461}
+{"call": 63415, "smiles": "Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.5024224519729614, "best_so_far": 0.09763296693563461}
+{"call": 63416, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569719433784485, "best_so_far": 0.09763296693563461}
+{"call": 63417, "smiles": "CC1(c2ccccc2)CN(C(=O)Nc2ccc(I)cc2)C1", "score": -1.2727992534637451, "best_so_far": 0.09763296693563461}
+{"call": 63418, "smiles": "Cc1c(C(=O)Nc2ccc(N)cc2F)cnn1-c1ccccc1", "score": -0.7374531030654907, "best_so_far": 0.09763296693563461}
+{"call": 63419, "smiles": "Cc1cc(C(=O)NC2CC(c3ccccc3)C2)cc(C)n1", "score": -1.1094495058059692, "best_so_far": 0.09763296693563461}
+{"call": 63420, "smiles": "Cc1cccc(NC(=O)c2cn(-c3ccccc3)nc2C)c1C", "score": -0.7795171141624451, "best_so_far": 0.09763296693563461}
+{"call": 63421, "smiles": "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "score": -0.798170804977417, "best_so_far": 0.09763296693563461}
+{"call": 63422, "smiles": "Cc1ccc([C@H]2CCCN2C(=O)N[C@H]2CC[NH+](C)C2)cc1", "score": -1.2034175395965576, "best_so_far": 0.09763296693563461}
+{"call": 63423, "smiles": "Cc1nnc(NC(=O)[C@@H]2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.8404636979103088, "best_so_far": 0.09763296693563461}
+{"call": 63424, "smiles": "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)s1", "score": -0.8599327802658081, "best_so_far": 0.09763296693563461}
+{"call": 63425, "smiles": "Cc1nc(-c2ccc(NC(=O)c3csc(C)n3)cc2)n[nH]1", "score": -0.754959225654602, "best_so_far": 0.09763296693563461}
+{"call": 63426, "smiles": "CC(C)(C)c1ccc(C(=O)NC2CC(F)(F)C2)cc1", "score": -1.1773277521133423, "best_so_far": 0.09763296693563461}
+{"call": 63427, "smiles": "O=C(Nc1ccc(-c2ncco2)cc1)c1csc2ccccc12", "score": -1.0201070308685303, "best_so_far": 0.09763296693563461}
+{"call": 63428, "smiles": "COC(=O)c1ccc(NC(=O)C2CCCCC2)cc1", "score": -1.5937343835830688, "best_so_far": 0.09763296693563461}
+{"call": 63429, "smiles": "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "score": -1.078399896621704, "best_so_far": 0.09763296693563461}
+{"call": 63430, "smiles": "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(I)cc3)C2)no1", "score": -1.1372910737991333, "best_so_far": 0.09763296693563461}
+{"call": 63431, "smiles": "Cc1coc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)c1", "score": -1.1437325477600098, "best_so_far": 0.09763296693563461}
+{"call": 63432, "smiles": "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nc1", "score": -1.1814128160476685, "best_so_far": 0.09763296693563461}
+{"call": 63433, "smiles": "Cc1cnc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2n1", "score": -0.39112797379493713, "best_so_far": 0.09763296693563461}
+{"call": 63434, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.521567702293396, "best_so_far": 0.09763296693563461}
+{"call": 63435, "smiles": "O=C(c1ccc2ncc(O)nc2c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5025444626808167, "best_so_far": 0.09763296693563461}
+{"call": 63436, "smiles": "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.6687628030776978, "best_so_far": 0.09763296693563461}
+{"call": 63437, "smiles": "CC(C)C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1", "score": -0.8378708958625793, "best_so_far": 0.09763296693563461}
+{"call": 63438, "smiles": "C[C@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "score": -1.1997170448303223, "best_so_far": 0.09763296693563461}
+{"call": 63439, "smiles": "C[C@@H](C[C@@H]([NH3+])c1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1", "score": -0.8512367010116577, "best_so_far": 0.09763296693563461}
+{"call": 63440, "smiles": "Cc1ccc(N2CCN(C(=O)C(O)=NCc3ccccc3)CC2)cc1", "score": -1.1512216329574585, "best_so_far": 0.09763296693563461}
+{"call": 63441, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2cc[nH]c2c1", "score": -1.0210683345794678, "best_so_far": 0.09763296693563461}
+{"call": 63442, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1c[nH+]c2ccccn12", "score": -0.9501018524169922, "best_so_far": 0.09763296693563461}
+{"call": 63443, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ncc2c1", "score": -0.8571844696998596, "best_so_far": 0.09763296693563461}
+{"call": 63444, "smiles": "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC2(CCC2)C1", "score": -1.109607458114624, "best_so_far": 0.09763296693563461}
+{"call": 63445, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCC(c2ccc(Br)cc2)CC1", "score": -0.7129939794540405, "best_so_far": 0.09763296693563461}
+{"call": 63446, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7378715872764587, "best_so_far": 0.09763296693563461}
+{"call": 63447, "smiles": "Cc1ccc(C2CCN(C(=O)c3ccc4cc(F)ccc4c3)CC2)cc1", "score": -0.6098268032073975, "best_so_far": 0.09763296693563461}
+{"call": 63448, "smiles": "Cc1ccc2nc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2c1", "score": -0.5179441571235657, "best_so_far": 0.09763296693563461}
+{"call": 63449, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1N", "score": -0.5458470582962036, "best_so_far": 0.09763296693563461}
+{"call": 63450, "smiles": "Nc1ccc(N2CCN(C(=O)c3cc(F)c(F)c(F)c3)CC2)cc1", "score": -0.45260879397392273, "best_so_far": 0.09763296693563461}
+{"call": 63451, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1Cl", "score": -0.4415026903152466, "best_so_far": 0.09763296693563461}
+{"call": 63452, "smiles": "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.4569682478904724, "best_so_far": 0.09763296693563461}
+{"call": 63453, "smiles": "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(C)c1C", "score": -0.5562322735786438, "best_so_far": 0.09763296693563461}
+{"call": 63454, "smiles": "Cc1ccc(N2CCN(C(=O)c3ccc4oc(=O)oc4c3)CC2)cc1", "score": -0.9450098276138306, "best_so_far": 0.09763296693563461}
+{"call": 63455, "smiles": "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "score": -0.4799819588661194, "best_so_far": 0.09763296693563461}
+{"call": 63456, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(O)cc2)CC1", "score": -0.5782538056373596, "best_so_far": 0.09763296693563461}
+{"call": 63457, "smiles": "O=C(c1cc(O)c(O)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.5569705367088318, "best_so_far": 0.09763296693563461}
+{"call": 63458, "smiles": "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(O)cc4)CC3)cc2n1", "score": -0.5318418145179749, "best_so_far": 0.09763296693563461}
+{"call": 63459, "smiles": "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "score": -0.5267640948295593, "best_so_far": 0.09763296693563461}
+{"call": 63460, "smiles": "O=C(c1cc(F)c(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "score": -0.37038761377334595, "best_so_far": 0.09763296693563461}
+{"call": 63461, "smiles": "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.4477275013923645, "best_so_far": 0.09763296693563461}
+{"call": 63462, "smiles": "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7449076175689697, "best_so_far": 0.09763296693563461}
+{"call": 63463, "smiles": "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(F)cc2)CC1", "score": -0.8077614307403564, "best_so_far": 0.09763296693563461}
+{"call": 63464, "smiles": "O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.7417938709259033, "best_so_far": 0.09763296693563461}
+{"call": 63465, "smiles": "O=C(c1ccc2oc(=O)oc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.890091061592102, "best_so_far": 0.09763296693563461}
+{"call": 63466, "smiles": "O=C(c1ccc2ccc(F)cc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5670615434646606, "best_so_far": 0.09763296693563461}
+{"call": 63467, "smiles": "O=C(c1ccc2[nH]c(=O)sc2c1)N1CCC(c2ccc(F)cc2)CC1", "score": -0.5726507902145386, "best_so_far": 0.09763296693563461}
+{"call": 63468, "smiles": "Cc1ccc2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)ccc2n1", "score": -0.5127784013748169, "best_so_far": 0.09763296693563461}
+{"call": 63469, "smiles": "Cc1c(C(=O)Nc2ccc(F)cc2F)cnn1-c1ccccc1", "score": -0.7914590239524841, "best_so_far": 0.09763296693563461}
+{"call": 63470, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1sc(-c2ccccc2)nc1C", "score": -0.7005817890167236, "best_so_far": 0.09763296693563461}
+{"call": 63471, "smiles": "Cc1cc(Cl)ccc1NC(=O)c1cn(-c2ccccc2)nc1C", "score": -0.7083029747009277, "best_so_far": 0.09763296693563461}
+{"call": 63472, "smiles": "Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2C)c(C)c1", "score": -0.8449302315711975, "best_so_far": 0.09763296693563461}
+{"call": 63473, "smiles": "Cc1nc(-c2ccc(NC(=O)c3ccc(C)s3)cc2)n[nH]1", "score": -0.8930127620697021, "best_so_far": 0.09763296693563461}
+{"call": 63474, "smiles": "Cc1nc(-c2ccc(NC(=O)c3csc(C)n3)cc2)no1", "score": -0.9248362183570862, "best_so_far": 0.09763296693563461}
+{"call": 63475, "smiles": "Cc1noc(-c2ccc(NC(=O)c3csc(C)n3)cc2)n1", "score": -0.910958468914032, "best_so_far": 0.09763296693563461}
+{"call": 63476, "smiles": "Cc1nc(-c2ccc(NC(=O)c3ccc(C)s3)cc2)n[nH]1", "score": -0.8873810172080994, "best_so_far": 0.09763296693563461}